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 2zw6_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRAHTAHLRT ARLELTPLDP AADARHLHHA YGDEEVMRWW TRPACADPAE DATA SEQUENCE TERYLTSCAA APGARLWTIR APDGTVPGMA GLLGGTDVPG LTWLLRRDSW DATA SEQUENCE GHGYATEAAA AVVGHALEDG GLDRVEAWIE AGNRRSLAVA ARVGLTERAR DATA SEQUENCE LAQHYPHRPG PHEMVVLGKA RAEEPLTTLA VITELPVRDV AATLRLVEAA DATA SEQUENCE LGARTAFAIG DPPEFAEAAL TPWSAGPRFR LAAVPGPGPV EPVRLHLDAA DATA SEQUENCE GTADSLHRRA VDAGARVDGP PVRRPWGRSE FVITLPEGHE LTVSAPV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.259 177.300 -0.069 0.000 1.155 5 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 5 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 6 R N -1.375 119.087 120.500 -0.064 0.000 4.148 6 R HA 0.060 4.401 4.340 0.000 0.000 0.186 6 R C 1.360 177.637 176.300 -0.039 0.000 0.241 6 R CA 2.570 58.644 56.100 -0.043 0.000 0.735 6 R CB -2.275 28.010 30.300 -0.025 0.000 1.059 6 R HN 0.684 nan 8.270 nan 0.000 0.530 7 A N -0.823 121.991 122.820 -0.009 0.000 2.404 7 A HA 0.099 4.419 4.320 0.000 0.000 0.189 7 A C 1.279 178.919 177.584 0.093 0.000 1.145 7 A CA 3.123 55.179 52.037 0.033 0.000 0.839 7 A CB -0.745 18.283 19.000 0.046 0.000 0.848 7 A HN 0.930 nan 8.150 nan 0.000 0.545 8 H N -5.189 113.873 119.070 -0.013 0.000 2.967 8 H HA -0.139 4.417 4.556 0.000 0.000 0.119 8 H C 0.983 176.340 175.328 0.048 0.000 1.070 8 H CA 1.541 57.576 56.048 -0.022 0.000 0.595 8 H CB -1.016 28.675 29.762 -0.118 0.000 0.630 8 H HN 1.081 nan 8.280 nan 0.000 0.383 9 T N -1.168 113.521 114.554 0.225 0.000 11.472 9 T HA -0.243 4.107 4.350 0.000 0.000 0.387 9 T C 0.236 175.058 174.700 0.204 0.000 1.670 9 T CA 1.822 64.010 62.100 0.147 0.000 2.698 9 T CB -1.773 67.165 68.868 0.116 0.000 2.581 9 T HN 1.293 nan 8.240 nan 0.000 0.809 10 A N 2.147 125.122 122.820 0.258 0.000 2.511 10 A HA 0.474 4.794 4.320 0.000 0.000 0.242 10 A C -0.141 177.689 177.584 0.410 0.000 1.069 10 A CA 0.421 52.645 52.037 0.312 0.000 0.763 10 A CB -0.041 19.166 19.000 0.344 0.000 1.001 10 A HN 0.684 nan 8.150 nan 0.000 0.498 11 H N 2.449 121.590 119.070 0.118 0.000 2.587 11 H HA 0.332 4.888 4.556 0.000 0.000 0.325 11 H C -0.920 174.378 175.328 -0.049 0.000 1.012 11 H CA -0.563 55.534 56.048 0.081 0.000 1.213 11 H CB 1.187 30.966 29.762 0.030 0.000 1.431 11 H HN 0.550 nan 8.280 nan 0.000 0.492 12 L N 4.694 125.816 121.223 -0.168 0.000 2.278 12 L HA 0.355 4.695 4.340 0.000 0.000 0.287 12 L C 0.172 176.940 176.870 -0.170 0.000 1.072 12 L CA -0.255 54.409 54.840 -0.295 0.000 0.819 12 L CB 0.417 42.078 42.059 -0.664 0.000 1.176 12 L HN 0.376 nan 8.230 nan 0.000 0.435 13 R N 1.671 122.116 120.500 -0.091 0.000 2.387 13 R HA 0.501 4.841 4.340 0.000 0.000 0.314 13 R C 0.122 176.385 176.300 -0.061 0.000 0.958 13 R CA -0.313 55.753 56.100 -0.057 0.000 0.846 13 R CB 1.970 32.260 30.300 -0.016 0.000 1.147 13 R HN 0.717 nan 8.270 nan 0.000 0.447 14 T N -1.206 113.312 114.554 -0.060 0.000 2.804 14 T HA 0.552 4.903 4.350 0.000 0.000 0.272 14 T C 1.346 176.032 174.700 -0.023 0.000 0.986 14 T CA -0.222 61.851 62.100 -0.046 0.000 0.999 14 T CB 1.363 70.199 68.868 -0.054 0.000 1.307 14 T HN 0.369 nan 8.240 nan 0.000 0.586 15 A N 1.109 123.922 122.820 -0.011 0.000 1.896 15 A HA -0.128 4.192 4.320 0.000 0.000 0.220 15 A C 2.053 179.645 177.584 0.013 0.000 1.206 15 A CA 1.962 54.001 52.037 0.003 0.000 0.647 15 A CB -0.801 18.206 19.000 0.011 0.000 0.828 15 A HN 0.872 nan 8.150 nan 0.000 0.455 16 R N -1.979 118.536 120.500 0.025 0.000 2.600 16 R HA 0.589 4.929 4.340 0.000 0.000 0.392 16 R C -0.812 175.483 176.300 -0.009 0.000 1.032 16 R CA -0.197 55.925 56.100 0.035 0.000 1.139 16 R CB 0.189 30.552 30.300 0.105 0.000 1.400 16 R HN 0.367 nan 8.270 nan 0.000 0.566 17 L N -0.232 120.968 121.223 -0.037 0.000 2.341 17 L HA 0.557 4.898 4.340 0.000 0.000 0.254 17 L C -0.618 176.206 176.870 -0.077 0.000 1.040 17 L CA -1.057 53.730 54.840 -0.087 0.000 0.837 17 L CB 2.556 44.547 42.059 -0.113 0.000 1.425 17 L HN -0.010 nan 8.230 nan 0.000 0.414 18 E N 1.674 121.820 120.200 -0.090 0.000 2.275 18 E HA 0.469 4.819 4.350 0.000 0.000 0.270 18 E C -1.755 174.790 176.600 -0.092 0.000 0.882 18 E CA -0.547 55.812 56.400 -0.067 0.000 0.758 18 E CB 2.601 32.282 29.700 -0.032 0.000 1.195 18 E HN 0.411 nan 8.360 nan 0.000 0.419 19 L N 3.766 124.918 121.223 -0.118 0.000 2.294 19 L HA 0.346 4.686 4.340 0.000 0.000 0.283 19 L C 0.163 176.996 176.870 -0.062 0.000 1.015 19 L CA -0.530 54.240 54.840 -0.117 0.000 0.831 19 L CB 1.432 43.276 42.059 -0.358 0.000 1.217 19 L HN 0.540 nan 8.230 nan 0.000 0.420 20 T N 0.812 115.325 114.554 -0.068 0.000 2.794 20 T HA 0.478 4.829 4.350 0.000 0.000 0.280 20 T C -2.652 171.926 174.700 -0.203 0.000 0.987 20 T CA -2.503 59.394 62.100 -0.337 0.000 0.993 20 T CB 1.616 70.304 68.868 -0.300 0.000 0.939 20 T HN 0.159 nan 8.240 nan 0.000 0.449 21 P HA 0.035 nan 4.420 nan 0.000 0.256 21 P C 0.211 177.321 177.300 -0.316 0.000 1.173 21 P CA -0.352 62.337 63.100 -0.685 0.000 0.768 21 P CB 0.012 31.210 31.700 -0.837 0.000 0.758 22 L N 3.975 125.071 121.223 -0.212 0.000 2.593 22 L HA 0.014 4.355 4.340 0.000 0.000 0.287 22 L C 0.364 177.185 176.870 -0.081 0.000 1.243 22 L CA 1.088 55.876 54.840 -0.086 0.000 0.890 22 L CB 0.010 42.051 42.059 -0.029 0.000 1.134 22 L HN 0.282 nan 8.230 nan 0.000 0.502 23 D N 6.459 126.827 120.400 -0.053 0.000 2.408 23 D HA 0.345 4.985 4.640 0.000 0.000 0.261 23 D C -2.084 174.198 176.300 -0.029 0.000 1.190 23 D CA -2.114 51.861 54.000 -0.042 0.000 0.910 23 D CB 1.548 42.326 40.800 -0.036 0.000 1.097 23 D HN 0.241 nan 8.370 nan 0.000 0.522 24 P HA -0.279 nan 4.420 nan 0.000 0.205 24 P C 1.226 178.513 177.300 -0.021 0.000 1.046 24 P CA 2.681 65.758 63.100 -0.038 0.000 0.968 24 P CB 0.086 31.755 31.700 -0.051 0.000 0.753 25 A N -0.479 122.328 122.820 -0.022 0.000 1.909 25 A HA -0.329 3.991 4.320 0.000 0.000 0.221 25 A C 2.346 179.932 177.584 0.002 0.000 1.223 25 A CA 3.503 55.532 52.037 -0.013 0.000 0.658 25 A CB -1.861 17.130 19.000 -0.015 0.000 0.831 25 A HN 0.306 nan 8.150 nan 0.000 0.462 26 A N -0.164 122.657 122.820 0.002 0.000 1.849 26 A HA -0.242 4.079 4.320 0.000 0.000 0.217 26 A C 1.798 179.406 177.584 0.041 0.000 1.202 26 A CA 2.014 54.060 52.037 0.014 0.000 0.629 26 A CB -0.774 18.226 19.000 -0.001 0.000 0.834 26 A HN 0.615 nan 8.150 nan 0.000 0.447 27 D N -0.103 120.318 120.400 0.035 0.000 2.194 27 D HA 0.076 4.716 4.640 0.000 0.000 0.204 27 D C 2.168 178.545 176.300 0.129 0.000 0.964 27 D CA 1.098 55.142 54.000 0.074 0.000 0.846 27 D CB -0.640 40.183 40.800 0.038 0.000 0.962 27 D HN 0.433 nan 8.370 nan 0.000 0.490 28 A N 2.138 125.001 122.820 0.073 0.000 1.957 28 A HA -0.386 3.934 4.320 0.000 0.000 0.224 28 A C 2.201 179.858 177.584 0.122 0.000 1.287 28 A CA 2.811 54.887 52.037 0.066 0.000 0.682 28 A CB -1.028 17.976 19.000 0.006 0.000 0.833 28 A HN 0.256 nan 8.150 nan 0.000 0.482 29 R N -1.419 119.148 120.500 0.113 0.000 2.096 29 R HA -0.235 4.105 4.340 0.000 0.000 0.240 29 R C 2.065 178.472 176.300 0.178 0.000 1.139 29 R CA 2.481 58.639 56.100 0.097 0.000 0.952 29 R CB -0.578 29.764 30.300 0.069 0.000 0.854 29 R HN 0.738 nan 8.270 nan 0.000 0.436 30 H N -0.290 118.890 119.070 0.183 0.000 2.307 30 H HA 0.019 4.575 4.556 0.000 0.000 0.303 30 H C 1.857 177.366 175.328 0.303 0.000 1.073 30 H CA 1.922 58.111 56.048 0.235 0.000 1.338 30 H CB -0.145 29.666 29.762 0.081 0.000 1.389 30 H HN 0.112 nan 8.280 nan 0.000 0.503 31 L N 0.001 121.432 121.223 0.346 0.000 2.349 31 L HA -0.210 4.130 4.340 0.000 0.000 0.220 31 L C 2.079 179.152 176.870 0.338 0.000 1.130 31 L CA 1.146 56.178 54.840 0.320 0.000 0.791 31 L CB -0.396 41.834 42.059 0.284 0.000 0.918 31 L HN 0.425 nan 8.230 nan 0.000 0.444 32 H N -0.702 118.471 119.070 0.171 0.000 2.521 32 H HA -0.155 4.401 4.556 0.000 0.000 0.286 32 H C 2.036 177.361 175.328 -0.005 0.000 1.034 32 H CA 1.457 57.540 56.048 0.059 0.000 1.278 32 H CB -0.015 29.714 29.762 -0.054 0.000 1.386 32 H HN 0.346 nan 8.280 nan 0.000 0.567 33 H N -1.123 117.914 119.070 -0.056 0.000 2.456 33 H HA 0.051 4.607 4.556 0.000 0.000 0.296 33 H C 2.049 177.265 175.328 -0.187 0.000 1.079 33 H CA 1.334 57.300 56.048 -0.137 0.000 1.322 33 H CB 0.160 29.884 29.762 -0.063 0.000 1.388 33 H HN 0.526 nan 8.280 nan 0.000 0.538 34 A N -0.354 122.450 122.820 -0.027 0.000 1.896 34 A HA -0.022 4.298 4.320 0.000 0.000 0.213 34 A C 1.600 179.009 177.584 -0.292 0.000 1.306 34 A CA 0.395 52.336 52.037 -0.160 0.000 0.626 34 A CB -0.850 18.047 19.000 -0.172 0.000 0.994 34 A HN 0.342 nan 8.150 nan 0.000 0.475 35 Y N 0.742 120.886 120.300 -0.260 0.000 2.384 35 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 35 Y C 2.446 178.133 175.900 -0.356 0.000 1.152 35 Y CA 1.043 58.941 58.100 -0.335 0.000 1.258 35 Y CB -0.312 38.007 38.460 -0.234 0.000 0.979 35 Y HN 0.376 nan 8.280 nan 0.000 0.549 36 G N -1.477 107.080 108.800 -0.405 0.000 3.042 36 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 36 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 36 G C -0.139 174.549 174.900 -0.353 0.000 1.166 36 G CA -0.107 44.656 45.100 -0.561 0.000 0.767 36 G HN 0.097 nan 8.290 nan 0.000 0.546 37 D N 0.650 120.872 120.400 -0.297 0.000 2.336 37 D HA 0.142 4.783 4.640 0.000 0.000 0.249 37 D C 1.211 177.417 176.300 -0.157 0.000 1.213 37 D CA -0.244 53.629 54.000 -0.212 0.000 0.870 37 D CB 1.437 42.112 40.800 -0.208 0.000 1.076 37 D HN 0.227 nan 8.370 nan 0.000 0.483 38 E N 2.734 122.860 120.200 -0.124 0.000 2.058 38 E HA -0.233 4.117 4.350 0.000 0.000 0.194 38 E C 1.136 177.689 176.600 -0.078 0.000 0.997 38 E CA 1.308 57.651 56.400 -0.094 0.000 0.801 38 E CB 0.287 29.943 29.700 -0.074 0.000 0.746 38 E HN 0.358 nan 8.360 nan 0.000 0.450 39 E N 0.027 120.187 120.200 -0.066 0.000 2.012 39 E HA -0.158 4.193 4.350 0.000 0.000 0.197 39 E C 2.179 178.807 176.600 0.047 0.000 1.007 39 E CA 1.216 57.606 56.400 -0.018 0.000 0.816 39 E CB -0.723 28.965 29.700 -0.020 0.000 0.762 39 E HN 0.172 nan 8.360 nan 0.000 0.451 40 V N 0.816 120.740 119.914 0.016 0.000 2.546 40 V HA -0.225 3.895 4.120 0.000 0.000 0.254 40 V C 1.905 178.065 176.094 0.110 0.000 1.076 40 V CA 1.342 63.717 62.300 0.124 0.000 1.087 40 V CB -0.341 31.458 31.823 -0.041 0.000 0.674 40 V HN 0.303 nan 8.190 nan 0.000 0.470 41 M N -0.450 119.144 119.600 -0.009 0.000 2.419 41 M HA 0.127 4.607 4.480 0.000 0.000 0.252 41 M C 1.998 178.328 176.300 0.050 0.000 1.143 41 M CA 0.311 55.614 55.300 0.006 0.000 0.985 41 M CB -0.367 32.158 32.600 -0.125 0.000 1.489 41 M HN 0.484 nan 8.290 nan 0.000 0.484 42 R N -0.638 119.816 120.500 -0.076 0.000 2.189 42 R HA -0.126 4.214 4.340 0.000 0.000 0.223 42 R C 0.891 176.977 176.300 -0.356 0.000 1.092 42 R CA 1.359 57.284 56.100 -0.292 0.000 0.989 42 R CB -0.390 29.582 30.300 -0.546 0.000 0.876 42 R HN 0.379 nan 8.270 nan 0.000 0.457 43 W N -0.583 120.832 121.300 0.193 0.000 3.220 43 W HA 0.306 4.966 4.660 0.000 0.000 0.328 43 W C 0.658 177.313 176.519 0.227 0.000 1.205 43 W CA -1.389 56.054 57.345 0.164 0.000 1.773 43 W CB 0.176 29.713 29.460 0.127 0.000 1.086 43 W HN 0.012 nan 8.180 nan 0.000 0.622 44 W N 2.298 123.715 121.300 0.195 0.000 2.129 44 W HA 0.016 4.676 4.660 0.000 0.000 0.349 44 W C 1.597 178.164 176.519 0.079 0.000 1.279 44 W CA 0.836 58.244 57.345 0.106 0.000 1.306 44 W CB 1.101 30.553 29.460 -0.012 0.000 1.140 44 W HN -0.209 nan 8.180 nan 0.000 0.613 45 T N -0.053 114.225 114.554 -0.461 0.000 3.163 45 T HA 0.019 4.369 4.350 0.000 0.000 0.260 45 T C 0.296 174.771 174.700 -0.375 0.000 1.156 45 T CA 0.369 62.019 62.100 -0.750 0.000 1.072 45 T CB -0.061 68.397 68.868 -0.685 0.000 0.937 45 T HN 0.498 nan 8.240 nan 0.000 0.528 46 R N -1.294 119.184 120.500 -0.038 0.000 2.716 46 R HA 0.691 5.031 4.340 0.000 0.000 0.271 46 R C -3.523 172.508 176.300 -0.449 0.000 1.028 46 R CA -2.147 53.790 56.100 -0.271 0.000 0.883 46 R CB -0.128 30.105 30.300 -0.110 0.000 1.250 46 R HN -0.125 nan 8.270 nan 0.000 0.465 47 P HA 0.094 nan 4.420 nan 0.000 0.272 47 P C -0.539 176.612 177.300 -0.248 0.000 1.254 47 P CA -0.336 62.517 63.100 -0.411 0.000 0.795 47 P CB 0.275 31.793 31.700 -0.303 0.000 1.022 48 A N -0.002 122.709 122.820 -0.182 0.000 2.386 48 A HA 0.229 4.549 4.320 0.000 0.000 0.248 48 A C 0.078 177.590 177.584 -0.119 0.000 1.082 48 A CA -0.259 51.681 52.037 -0.161 0.000 0.789 48 A CB -0.385 18.532 19.000 -0.140 0.000 1.025 48 A HN 0.607 nan 8.150 nan 0.000 0.490 49 C N 1.438 120.693 119.300 -0.076 0.000 2.585 49 C HA 0.408 4.868 4.460 0.000 0.000 0.406 49 C C 2.049 177.092 174.990 0.089 0.000 1.312 49 C CA 0.208 59.228 59.018 0.003 0.000 1.924 49 C CB -0.135 27.649 27.740 0.072 0.000 2.578 49 C HN 0.969 nan 8.230 nan 0.000 0.580 50 A N 2.684 125.522 122.820 0.029 0.000 1.940 50 A HA -0.029 4.291 4.320 0.000 0.000 0.219 50 A C 0.617 178.222 177.584 0.034 0.000 1.176 50 A CA 2.093 54.143 52.037 0.023 0.000 0.631 50 A CB -0.339 18.652 19.000 -0.014 0.000 0.814 50 A HN 1.015 nan 8.150 nan 0.000 0.446 51 D N -5.863 114.510 120.400 -0.045 0.000 2.665 51 D HA 0.396 5.037 4.640 0.000 0.000 0.287 51 D C -2.714 173.199 176.300 -0.645 0.000 1.266 51 D CA -1.351 52.439 54.000 -0.349 0.000 0.830 51 D CB 0.285 40.954 40.800 -0.218 0.000 1.356 51 D HN -0.203 nan 8.370 nan 0.000 0.437 52 P HA -0.134 nan 4.420 nan 0.000 0.216 52 P C 1.330 178.496 177.300 -0.224 0.000 1.150 52 P CA 2.534 65.313 63.100 -0.535 0.000 0.843 52 P CB -0.111 31.370 31.700 -0.364 0.000 0.787 53 A N 0.102 122.811 122.820 -0.185 0.000 1.892 53 A HA -0.300 4.020 4.320 0.000 0.000 0.218 53 A C 2.352 179.892 177.584 -0.074 0.000 1.188 53 A CA 2.153 54.128 52.037 -0.103 0.000 0.631 53 A CB -1.513 17.435 19.000 -0.087 0.000 0.822 53 A HN 0.220 nan 8.150 nan 0.000 0.447 54 E N -1.202 118.952 120.200 -0.076 0.000 2.153 54 E HA -0.145 4.205 4.350 0.000 0.000 0.194 54 E C 1.944 178.541 176.600 -0.006 0.000 0.988 54 E CA 1.502 57.884 56.400 -0.030 0.000 0.811 54 E CB -0.091 29.593 29.700 -0.027 0.000 0.746 54 E HN 0.603 nan 8.360 nan 0.000 0.466 55 T N 0.568 115.110 114.554 -0.020 0.000 2.777 55 T HA -0.135 4.215 4.350 0.000 0.000 0.266 55 T C 1.637 176.303 174.700 -0.058 0.000 1.040 55 T CA 1.017 63.107 62.100 -0.018 0.000 1.141 55 T CB -0.148 68.772 68.868 0.087 0.000 0.868 55 T HN 0.224 nan 8.240 nan 0.000 0.444 56 E N 1.045 121.214 120.200 -0.052 0.000 2.085 56 E HA -0.169 4.181 4.350 0.000 0.000 0.194 56 E C 2.519 179.092 176.600 -0.044 0.000 0.994 56 E CA 0.850 57.219 56.400 -0.051 0.000 0.801 56 E CB -0.044 29.629 29.700 -0.045 0.000 0.743 56 E HN 0.262 nan 8.360 nan 0.000 0.453 57 R N -0.285 120.202 120.500 -0.022 0.000 2.088 57 R HA -0.208 4.132 4.340 0.000 0.000 0.232 57 R C 2.409 178.714 176.300 0.009 0.000 1.136 57 R CA 1.876 57.973 56.100 -0.005 0.000 0.926 57 R CB -0.768 29.540 30.300 0.013 0.000 0.837 57 R HN 0.251 nan 8.270 nan 0.000 0.429 58 Y N 1.535 121.775 120.300 -0.099 0.000 2.081 58 Y HA -0.276 4.275 4.550 0.000 0.000 0.280 58 Y C 2.246 178.066 175.900 -0.133 0.000 1.163 58 Y CA 1.969 60.006 58.100 -0.105 0.000 1.135 58 Y CB -0.681 37.696 38.460 -0.140 0.000 0.970 58 Y HN 0.084 nan 8.280 nan 0.000 0.498 59 L N -1.003 120.118 121.223 -0.170 0.000 2.081 59 L HA -0.337 4.003 4.340 0.000 0.000 0.212 59 L C 2.359 179.119 176.870 -0.185 0.000 1.080 59 L CA 2.042 56.741 54.840 -0.234 0.000 0.754 59 L CB -0.884 41.066 42.059 -0.181 0.000 0.893 59 L HN 0.273 nan 8.230 nan 0.000 0.433 60 T N -1.051 113.423 114.554 -0.134 0.000 2.701 60 T HA -0.142 4.208 4.350 0.000 0.000 0.263 60 T C 2.062 176.688 174.700 -0.124 0.000 1.040 60 T CA 1.576 63.614 62.100 -0.104 0.000 1.147 60 T CB -0.140 68.687 68.868 -0.069 0.000 0.865 60 T HN 0.439 nan 8.240 nan 0.000 0.426 61 S N 1.293 116.907 115.700 -0.144 0.000 2.370 61 S HA -0.160 4.310 4.470 0.000 0.000 0.226 61 S C 2.429 176.913 174.600 -0.194 0.000 1.033 61 S CA 1.297 59.409 58.200 -0.146 0.000 1.011 61 S CB -1.095 62.024 63.200 -0.134 0.000 0.852 61 S HN 0.601 nan 8.310 nan 0.000 0.457 62 C N 2.152 121.271 119.300 -0.303 0.000 2.446 62 C HA 0.157 4.617 4.460 0.000 0.000 0.277 62 C C 3.239 178.139 174.990 -0.150 0.000 1.275 62 C CA 0.278 59.139 59.018 -0.262 0.000 1.727 62 C CB -1.726 25.809 27.740 -0.341 0.000 2.010 62 C HN 0.706 nan 8.230 nan 0.000 0.486 63 A N 0.786 123.525 122.820 -0.136 0.000 1.902 63 A HA 0.086 4.406 4.320 0.000 0.000 0.217 63 A C 2.372 179.900 177.584 -0.093 0.000 1.181 63 A CA 2.046 54.023 52.037 -0.099 0.000 0.623 63 A CB -0.882 18.066 19.000 -0.086 0.000 0.818 63 A HN 0.571 nan 8.150 nan 0.000 0.443 64 A N 0.050 122.816 122.820 -0.090 0.000 1.930 64 A HA 0.395 4.715 4.320 0.000 0.000 0.217 64 A C 1.633 179.172 177.584 -0.075 0.000 1.175 64 A CA 0.981 52.974 52.037 -0.075 0.000 0.627 64 A CB -1.294 17.666 19.000 -0.066 0.000 0.815 64 A HN 1.479 nan 8.150 nan 0.000 0.443 65 A N 0.456 123.225 122.820 -0.085 0.000 2.622 65 A HA 0.230 4.550 4.320 0.000 0.000 0.235 65 A C -0.513 177.028 177.584 -0.072 0.000 1.013 65 A CA 0.049 52.039 52.037 -0.078 0.000 0.765 65 A CB -0.584 18.363 19.000 -0.088 0.000 0.921 65 A HN 0.344 nan 8.150 nan 0.000 0.506 66 P HA -0.274 nan 4.420 nan 0.000 0.241 66 P C 1.357 178.617 177.300 -0.065 0.000 0.811 66 P CA 2.397 65.464 63.100 -0.055 0.000 1.119 66 P CB -0.205 31.465 31.700 -0.049 0.000 0.732 67 G N -1.745 107.017 108.800 -0.064 0.000 3.314 67 G HA2 0.312 4.272 3.960 0.000 0.000 0.238 67 G HA3 0.312 4.272 3.960 0.000 0.000 0.238 67 G C 0.255 175.095 174.900 -0.100 0.000 1.184 67 G CA 0.414 45.468 45.100 -0.076 0.000 0.806 67 G HN 0.624 nan 8.290 nan 0.000 0.536 68 A N 0.381 123.141 122.820 -0.099 0.000 2.591 68 A HA 0.363 4.683 4.320 0.000 0.000 0.244 68 A C 0.596 178.062 177.584 -0.197 0.000 1.031 68 A CA 0.437 52.410 52.037 -0.107 0.000 0.767 68 A CB 0.085 19.028 19.000 -0.093 0.000 0.942 68 A HN 0.257 nan 8.150 nan 0.000 0.514 69 R N 2.267 122.647 120.500 -0.200 0.000 2.513 69 R HA 0.475 4.815 4.340 0.000 0.000 0.283 69 R C -0.978 175.103 176.300 -0.366 0.000 1.535 69 R CA -0.077 55.743 56.100 -0.466 0.000 1.315 69 R CB 0.256 30.320 30.300 -0.394 0.000 1.163 69 R HN 0.715 nan 8.270 nan 0.000 0.573 70 L N 1.445 122.521 121.223 -0.245 0.000 2.334 70 L HA 0.698 5.038 4.340 0.000 0.000 0.270 70 L C -0.127 176.630 176.870 -0.189 0.000 1.018 70 L CA -0.923 53.892 54.840 -0.043 0.000 0.811 70 L CB 1.597 43.694 42.059 0.065 0.000 1.271 70 L HN 0.200 nan 8.230 nan 0.000 0.443 71 W N -0.358 120.989 121.300 0.079 0.000 2.962 71 W HA 0.442 5.102 4.660 0.000 0.000 0.341 71 W C -0.778 175.737 176.519 -0.007 0.000 1.155 71 W CA -0.450 56.878 57.345 -0.029 0.000 1.165 71 W CB 2.524 31.945 29.460 -0.066 0.000 1.435 71 W HN 0.323 nan 8.180 nan 0.000 0.546 72 T N 2.536 117.196 114.554 0.177 0.000 2.855 72 T HA 0.486 4.836 4.350 0.000 0.000 0.281 72 T C -0.119 174.610 174.700 0.049 0.000 1.007 72 T CA -0.531 61.626 62.100 0.095 0.000 1.009 72 T CB 1.135 70.018 68.868 0.025 0.000 0.983 72 T HN 0.082 nan 8.240 nan 0.000 0.455 73 I N 3.378 123.962 120.570 0.023 0.000 2.337 73 I HA 0.368 4.538 4.170 0.000 0.000 0.291 73 I C 0.524 176.570 176.117 -0.118 0.000 1.046 73 I CA -0.373 60.895 61.300 -0.054 0.000 1.324 73 I CB 0.615 38.578 38.000 -0.061 0.000 1.409 73 I HN 0.294 nan 8.210 nan 0.000 0.494 74 R N 4.822 125.241 120.500 -0.135 0.000 2.387 74 R HA 0.681 5.021 4.340 0.000 0.000 0.314 74 R C -0.436 175.754 176.300 -0.184 0.000 0.958 74 R CA -0.379 55.631 56.100 -0.150 0.000 0.846 74 R CB 1.884 32.119 30.300 -0.109 0.000 1.147 74 R HN 0.758 nan 8.270 nan 0.000 0.447 75 A N 4.209 126.899 122.820 -0.217 0.000 2.279 75 A HA 0.440 4.760 4.320 0.000 0.000 0.303 75 A C -1.625 175.891 177.584 -0.114 0.000 1.108 75 A CA -1.505 50.397 52.037 -0.225 0.000 0.830 75 A CB 0.273 19.101 19.000 -0.286 0.000 1.106 75 A HN 0.594 nan 8.150 nan 0.000 0.493 76 P HA -0.153 nan 4.420 nan 0.000 0.218 76 P C 0.411 177.696 177.300 -0.025 0.000 1.149 76 P CA 1.470 64.551 63.100 -0.033 0.000 0.817 76 P CB -0.075 31.621 31.700 -0.007 0.000 0.785 77 D N -1.116 119.269 120.400 -0.024 0.000 2.363 77 D HA 0.022 4.662 4.640 0.000 0.000 0.226 77 D C 1.415 177.700 176.300 -0.025 0.000 1.020 77 D CA 0.776 54.768 54.000 -0.014 0.000 0.892 77 D CB -0.845 39.955 40.800 -0.000 0.000 0.900 77 D HN 0.289 nan 8.370 nan 0.000 0.531 78 G N 0.473 109.245 108.800 -0.047 0.000 2.175 78 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 78 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 78 G C 0.467 175.322 174.900 -0.075 0.000 0.982 78 G CA 0.408 45.474 45.100 -0.056 0.000 0.641 78 G HN 0.674 nan 8.290 nan 0.000 0.527 79 T N -1.480 113.026 114.554 -0.079 0.000 2.904 79 T HA 0.580 4.931 4.350 0.000 0.000 0.290 79 T C 0.113 174.734 174.700 -0.131 0.000 1.018 79 T CA -0.287 61.766 62.100 -0.078 0.000 1.075 79 T CB 2.778 71.599 68.868 -0.078 0.000 0.986 79 T HN 0.698 nan 8.240 nan 0.000 0.523 80 V N 4.722 124.582 119.914 -0.090 0.000 2.266 80 V HA 0.243 4.364 4.120 0.000 0.000 0.271 80 V C -1.537 174.531 176.094 -0.044 0.000 1.032 80 V CA -1.626 60.615 62.300 -0.098 0.000 0.806 80 V CB 0.838 32.590 31.823 -0.119 0.000 1.052 80 V HN 0.747 nan 8.190 nan 0.000 0.449 81 P HA 0.005 nan 4.420 nan 0.000 0.216 81 P C 0.891 178.229 177.300 0.063 0.000 1.150 81 P CA 1.653 64.733 63.100 -0.032 0.000 0.843 81 P CB 0.360 31.966 31.700 -0.157 0.000 0.787 82 G N -2.277 106.562 108.800 0.065 0.000 2.399 82 G HA2 0.438 4.398 3.960 0.000 0.000 0.256 82 G HA3 0.438 4.398 3.960 0.000 0.000 0.256 82 G C -1.687 173.305 174.900 0.153 0.000 1.236 82 G CA -0.099 45.078 45.100 0.129 0.000 0.914 82 G HN 0.246 nan 8.290 nan 0.000 0.482 83 M N -0.725 119.005 119.600 0.216 0.000 2.727 83 M HA 0.998 5.478 4.480 0.000 0.000 0.300 83 M C -0.562 175.933 176.300 0.324 0.000 1.246 83 M CA -0.558 54.897 55.300 0.258 0.000 0.835 83 M CB 2.154 34.938 32.600 0.307 0.000 1.755 83 M HN 2.303 nan 8.290 nan 0.000 0.473 84 A N 0.109 123.143 122.820 0.356 0.000 2.547 84 A HA 0.823 5.144 4.320 0.000 0.000 0.298 84 A C -0.672 177.207 177.584 0.492 0.000 1.062 84 A CA 0.024 52.311 52.037 0.416 0.000 0.748 84 A CB 0.655 19.844 19.000 0.316 0.000 1.288 84 A HN 1.853 nan 8.150 nan 0.000 0.396 85 G N -0.164 108.931 108.800 0.492 0.000 2.510 85 G HA2 0.573 4.534 3.960 0.000 0.000 0.277 85 G HA3 0.573 4.534 3.960 0.000 0.000 0.277 85 G C -1.923 173.236 174.900 0.431 0.000 1.223 85 G CA -0.533 44.926 45.100 0.598 0.000 0.887 85 G HN 0.989 nan 8.290 nan 0.000 0.485 86 L N 1.027 122.458 121.223 0.346 0.000 2.343 86 L HA 0.490 4.830 4.340 0.000 0.000 0.278 86 L C -0.564 176.366 176.870 0.100 0.000 0.996 86 L CA -0.632 54.338 54.840 0.216 0.000 0.831 86 L CB 1.661 43.855 42.059 0.224 0.000 1.232 86 L HN 0.302 nan 8.230 nan 0.000 0.413 87 L N 2.618 123.877 121.223 0.061 0.000 2.467 87 L HA 0.430 4.770 4.340 0.000 0.000 0.270 87 L C 0.916 177.765 176.870 -0.035 0.000 1.205 87 L CA 0.501 55.339 54.840 -0.003 0.000 0.828 87 L CB 0.431 42.457 42.059 -0.054 0.000 1.101 87 L HN 0.585 nan 8.230 nan 0.000 0.479 88 G N -0.733 108.034 108.800 -0.055 0.000 2.432 88 G HA2 0.527 4.487 3.960 0.000 0.000 0.331 88 G HA3 0.527 4.487 3.960 0.000 0.000 0.331 88 G C 0.330 175.187 174.900 -0.072 0.000 1.170 88 G CA -0.125 44.938 45.100 -0.062 0.000 0.943 88 G HN 0.977 nan 8.290 nan 0.000 0.483 89 G N -0.091 108.670 108.800 -0.065 0.000 2.138 89 G HA2 -0.092 3.868 3.960 0.000 0.000 0.193 89 G HA3 -0.092 3.868 3.960 0.000 0.000 0.193 89 G C 0.416 175.271 174.900 -0.075 0.000 0.998 89 G CA 0.553 45.614 45.100 -0.065 0.000 0.668 89 G HN 1.083 nan 8.290 nan 0.000 0.516 90 T N -1.358 113.149 114.554 -0.077 0.000 2.849 90 T HA 0.666 5.017 4.350 0.000 0.000 0.272 90 T C 0.639 175.315 174.700 -0.040 0.000 1.046 90 T CA 0.386 62.435 62.100 -0.084 0.000 0.983 90 T CB 1.365 70.161 68.868 -0.120 0.000 1.721 90 T HN -0.069 nan 8.240 nan 0.000 0.594 91 D N -1.019 119.369 120.400 -0.021 0.000 2.415 91 D HA 0.231 4.872 4.640 0.000 0.000 0.269 91 D C -0.459 175.853 176.300 0.020 0.000 1.099 91 D CA 0.186 54.189 54.000 0.005 0.000 0.865 91 D CB 0.763 41.576 40.800 0.020 0.000 1.359 91 D HN 0.316 nan 8.370 nan 0.000 0.506 92 V N 1.083 121.015 119.914 0.029 0.000 2.487 92 V HA 0.483 4.603 4.120 0.000 0.000 0.298 92 V C -2.510 173.605 176.094 0.035 0.000 1.028 92 V CA -2.286 60.046 62.300 0.052 0.000 0.860 92 V CB 1.406 33.291 31.823 0.103 0.000 0.991 92 V HN -0.116 nan 8.190 nan 0.000 0.427 93 P HA 0.047 nan 4.420 nan 0.000 0.247 93 P C 0.756 178.084 177.300 0.047 0.000 1.141 93 P CA 0.950 64.074 63.100 0.041 0.000 0.858 93 P CB -0.028 31.708 31.700 0.059 0.000 0.804 94 G N 2.925 111.722 108.800 -0.005 0.000 2.611 94 G HA2 0.462 4.422 3.960 0.000 0.000 0.273 94 G HA3 0.462 4.422 3.960 0.000 0.000 0.273 94 G C -0.985 173.942 174.900 0.045 0.000 1.305 94 G CA -0.294 44.782 45.100 -0.041 0.000 1.010 94 G HN 0.512 nan 8.290 nan 0.000 0.509 95 L N -0.547 120.708 121.223 0.053 0.000 2.592 95 L HA 0.567 4.907 4.340 0.000 0.000 0.258 95 L C -0.335 176.608 176.870 0.122 0.000 0.926 95 L CA -0.613 54.320 54.840 0.155 0.000 0.885 95 L CB 2.432 44.633 42.059 0.237 0.000 1.380 95 L HN 0.963 nan 8.230 nan 0.000 0.415 96 T N -1.152 113.529 114.554 0.212 0.000 2.816 96 T HA 0.843 5.193 4.350 0.000 0.000 0.299 96 T C -1.418 173.538 174.700 0.426 0.000 1.230 96 T CA -0.702 61.480 62.100 0.137 0.000 1.007 96 T CB 1.957 70.918 68.868 0.154 0.000 1.289 96 T HN 0.801 nan 8.240 nan 0.000 0.508 97 W N 0.015 121.509 121.300 0.324 0.000 3.057 97 W HA 0.791 5.451 4.660 0.000 0.000 0.328 97 W C -2.973 173.720 176.519 0.289 0.000 1.232 97 W CA -1.271 56.237 57.345 0.272 0.000 1.187 97 W CB 0.716 30.293 29.460 0.194 0.000 1.417 97 W HN 0.816 nan 8.180 nan 0.000 0.569 98 L N 2.226 123.726 121.223 0.461 0.000 2.705 98 L HA 0.645 4.985 4.340 0.000 0.000 0.260 98 L C -1.720 175.304 176.870 0.256 0.000 0.921 98 L CA -0.673 54.312 54.840 0.242 0.000 0.948 98 L CB 1.595 43.509 42.059 -0.241 0.000 1.427 98 L HN 0.674 nan 8.230 nan 0.000 0.432 99 L N 3.648 125.091 121.223 0.366 0.000 2.319 99 L HA 0.685 5.026 4.340 0.000 0.000 0.267 99 L C -0.122 176.877 176.870 0.215 0.000 1.011 99 L CA -1.046 54.002 54.840 0.347 0.000 0.818 99 L CB 1.995 44.380 42.059 0.543 0.000 1.316 99 L HN 0.685 nan 8.230 nan 0.000 0.432 100 R N 0.762 121.297 120.500 0.058 0.000 2.410 100 R HA 0.401 4.741 4.340 0.000 0.000 0.288 100 R C 0.430 176.459 176.300 -0.451 0.000 1.051 100 R CA -0.706 55.311 56.100 -0.138 0.000 1.021 100 R CB 1.172 31.439 30.300 -0.055 0.000 1.032 100 R HN 0.586 nan 8.270 nan 0.000 0.481 101 R N 1.143 121.139 120.500 -0.840 0.000 2.154 101 R HA -0.183 4.157 4.340 0.000 0.000 0.248 101 R C 0.781 176.753 176.300 -0.545 0.000 1.155 101 R CA 2.036 57.336 56.100 -1.334 0.000 0.979 101 R CB -0.263 29.467 30.300 -0.949 0.000 0.869 101 R HN 0.732 nan 8.270 nan 0.000 0.452 102 D N 0.053 120.299 120.400 -0.257 0.000 2.264 102 D HA -0.055 4.585 4.640 0.000 0.000 0.208 102 D C 1.051 177.392 176.300 0.068 0.000 0.966 102 D CA 1.021 54.985 54.000 -0.060 0.000 0.864 102 D CB 0.041 40.811 40.800 -0.049 0.000 0.933 102 D HN 0.171 nan 8.370 nan 0.000 0.499 103 S N -0.236 115.525 115.700 0.102 0.000 2.557 103 S HA 0.038 4.508 4.470 0.000 0.000 0.223 103 S C 0.247 175.147 174.600 0.500 0.000 0.969 103 S CA -0.644 57.718 58.200 0.270 0.000 0.927 103 S CB 0.192 63.566 63.200 0.290 0.000 0.806 103 S HN 0.186 nan 8.310 nan 0.000 0.489 104 W N 1.779 123.207 121.300 0.213 0.000 2.181 104 W HA 0.469 5.129 4.660 0.000 0.000 0.335 104 W C 1.390 177.976 176.519 0.111 0.000 1.310 104 W CA 0.396 57.835 57.345 0.157 0.000 1.226 104 W CB -0.526 29.003 29.460 0.115 0.000 1.155 104 W HN 0.368 nan 8.180 nan 0.000 0.565 105 G N 1.420 110.332 108.800 0.187 0.000 2.136 105 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 105 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 105 G C 0.664 175.443 174.900 -0.202 0.000 0.989 105 G CA 0.306 45.393 45.100 -0.023 0.000 0.682 105 G HN 0.776 nan 8.290 nan 0.000 0.522 106 H N -0.354 118.566 119.070 -0.251 0.000 2.652 106 H HA 0.315 4.872 4.556 0.000 0.000 0.274 106 H C 2.068 177.137 175.328 -0.431 0.000 1.021 106 H CA 0.611 56.357 56.048 -0.504 0.000 1.187 106 H CB 0.754 29.797 29.762 -1.198 0.000 1.505 106 H HN 1.248 nan 8.280 nan 0.000 0.530 107 G N 1.224 109.939 108.800 -0.141 0.000 2.147 107 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 107 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 107 G C 0.420 175.332 174.900 0.020 0.000 1.005 107 G CA 0.449 45.504 45.100 -0.075 0.000 0.713 107 G HN 0.339 nan 8.290 nan 0.000 0.515 108 Y N 0.019 120.344 120.300 0.042 0.000 2.133 108 Y HA 0.157 4.707 4.550 0.000 0.000 0.287 108 Y C 3.123 178.986 175.900 -0.060 0.000 1.134 108 Y CA 1.517 59.623 58.100 0.010 0.000 1.133 108 Y CB -1.139 37.350 38.460 0.049 0.000 0.987 108 Y HN 0.418 nan 8.280 nan 0.000 0.502 109 A N -0.535 122.341 122.820 0.094 0.000 1.978 109 A HA -0.195 4.125 4.320 0.000 0.000 0.220 109 A C 2.287 179.655 177.584 -0.360 0.000 1.170 109 A CA 2.344 54.278 52.037 -0.172 0.000 0.636 109 A CB -1.140 17.740 19.000 -0.201 0.000 0.810 109 A HN 0.465 nan 8.150 nan 0.000 0.448 110 T N -0.800 113.619 114.554 -0.226 0.000 2.732 110 T HA -0.105 4.245 4.350 0.000 0.000 0.261 110 T C 1.848 176.447 174.700 -0.168 0.000 1.040 110 T CA 1.338 63.296 62.100 -0.235 0.000 1.145 110 T CB -0.239 68.540 68.868 -0.149 0.000 0.866 110 T HN 0.670 nan 8.240 nan 0.000 0.427 111 E N 0.990 121.142 120.200 -0.080 0.000 2.070 111 E HA -0.183 4.167 4.350 0.000 0.000 0.197 111 E C 2.358 178.907 176.600 -0.086 0.000 1.004 111 E CA 1.206 57.576 56.400 -0.050 0.000 0.805 111 E CB -0.238 29.479 29.700 0.027 0.000 0.744 111 E HN 0.464 nan 8.360 nan 0.000 0.451 112 A N 1.067 123.832 122.820 -0.091 0.000 1.845 112 A HA -0.141 4.180 4.320 0.000 0.000 0.215 112 A C 2.437 179.939 177.584 -0.135 0.000 1.195 112 A CA 2.100 54.073 52.037 -0.107 0.000 0.616 112 A CB -1.110 17.855 19.000 -0.058 0.000 0.832 112 A HN 0.413 nan 8.150 nan 0.000 0.443 113 A N -0.351 122.348 122.820 -0.203 0.000 1.978 113 A HA 0.127 4.448 4.320 0.000 0.000 0.220 113 A C 2.474 179.979 177.584 -0.131 0.000 1.170 113 A CA 2.221 54.142 52.037 -0.193 0.000 0.636 113 A CB -1.003 17.676 19.000 -0.534 0.000 0.810 113 A HN 1.118 nan 8.150 nan 0.000 0.448 114 A N -0.068 122.665 122.820 -0.146 0.000 1.877 114 A HA 0.124 4.444 4.320 0.000 0.000 0.216 114 A C 2.530 180.068 177.584 -0.078 0.000 1.186 114 A CA 2.223 54.202 52.037 -0.096 0.000 0.620 114 A CB -1.075 17.871 19.000 -0.090 0.000 0.822 114 A HN 1.084 nan 8.150 nan 0.000 0.443 115 A N -0.677 122.078 122.820 -0.108 0.000 1.902 115 A HA 0.014 4.334 4.320 0.000 0.000 0.217 115 A C 2.227 179.717 177.584 -0.157 0.000 1.181 115 A CA 1.760 53.716 52.037 -0.135 0.000 0.623 115 A CB -0.944 17.941 19.000 -0.192 0.000 0.818 115 A HN 0.405 nan 8.150 nan 0.000 0.443 116 V N -0.350 119.457 119.914 -0.177 0.000 2.343 116 V HA -0.225 3.895 4.120 0.000 0.000 0.247 116 V C 2.557 178.670 176.094 0.032 0.000 1.051 116 V CA 2.004 64.211 62.300 -0.155 0.000 1.036 116 V CB -0.687 31.120 31.823 -0.025 0.000 0.654 116 V HN 0.380 nan 8.190 nan 0.000 0.451 117 V N 0.791 120.725 119.914 0.033 0.000 2.379 117 V HA -0.116 4.004 4.120 0.000 0.000 0.245 117 V C 2.656 178.777 176.094 0.045 0.000 1.044 117 V CA 2.031 64.366 62.300 0.059 0.000 1.036 117 V CB -1.353 30.497 31.823 0.044 0.000 0.664 117 V HN 0.595 nan 8.190 nan 0.000 0.453 118 G N -0.755 108.058 108.800 0.022 0.000 2.442 118 G HA2 -0.352 3.609 3.960 0.000 0.000 0.219 118 G HA3 -0.352 3.609 3.960 0.000 0.000 0.219 118 G C 1.431 176.359 174.900 0.047 0.000 1.141 118 G CA 1.414 46.526 45.100 0.021 0.000 0.763 118 G HN 0.671 nan 8.290 nan 0.000 0.554 119 H N 1.039 120.086 119.070 -0.038 0.000 2.276 119 H HA 0.180 4.736 4.556 0.000 0.000 0.301 119 H C 2.712 178.064 175.328 0.040 0.000 1.073 119 H CA 2.070 58.112 56.048 -0.011 0.000 1.311 119 H CB -0.446 29.279 29.762 -0.063 0.000 1.379 119 H HN 0.245 nan 8.280 nan 0.000 0.494 120 A N 0.457 123.289 122.820 0.021 0.000 1.883 120 A HA -0.139 4.181 4.320 0.000 0.000 0.217 120 A C 2.268 179.825 177.584 -0.045 0.000 1.186 120 A CA 1.848 53.876 52.037 -0.016 0.000 0.624 120 A CB -0.775 18.293 19.000 0.113 0.000 0.822 120 A HN 0.437 nan 8.150 nan 0.000 0.444 121 L N -1.329 119.887 121.223 -0.011 0.000 2.240 121 L HA 0.053 4.393 4.340 0.000 0.000 0.211 121 L C 2.240 179.094 176.870 -0.026 0.000 1.106 121 L CA 1.701 56.535 54.840 -0.009 0.000 0.793 121 L CB -0.552 41.513 42.059 0.011 0.000 0.927 121 L HN 0.366 nan 8.230 nan 0.000 0.446 122 E N -0.644 119.531 120.200 -0.041 0.000 2.110 122 E HA -0.027 4.323 4.350 0.000 0.000 0.194 122 E C 1.734 178.295 176.600 -0.064 0.000 0.944 122 E CA 0.784 57.163 56.400 -0.036 0.000 0.899 122 E CB -0.035 29.656 29.700 -0.014 0.000 0.907 122 E HN 0.267 nan 8.360 nan 0.000 0.473 123 D N -0.101 120.234 120.400 -0.108 0.000 2.117 123 D HA -0.090 4.551 4.640 0.000 0.000 0.198 123 D C 1.675 177.847 176.300 -0.213 0.000 0.982 123 D CA 1.427 55.345 54.000 -0.137 0.000 0.828 123 D CB -0.389 40.350 40.800 -0.102 0.000 0.967 123 D HN 0.322 nan 8.370 nan 0.000 0.464 124 G N -0.052 108.528 108.800 -0.367 0.000 2.679 124 G HA2 0.087 4.047 3.960 0.000 0.000 0.212 124 G HA3 0.087 4.047 3.960 0.000 0.000 0.212 124 G C 1.378 176.222 174.900 -0.093 0.000 1.137 124 G CA 0.731 45.691 45.100 -0.232 0.000 0.787 124 G HN 0.457 nan 8.290 nan 0.000 0.534 125 G N -0.381 108.373 108.800 -0.077 0.000 2.205 125 G HA2 -0.325 3.635 3.960 0.000 0.000 0.269 125 G HA3 -0.325 3.635 3.960 0.000 0.000 0.269 125 G C 0.592 175.479 174.900 -0.021 0.000 0.977 125 G CA 0.507 45.585 45.100 -0.036 0.000 0.652 125 G HN 0.527 nan 8.290 nan 0.000 0.539 126 L N 0.018 121.227 121.223 -0.023 0.000 2.499 126 L HA 0.101 4.441 4.340 0.000 0.000 0.281 126 L C 1.609 178.482 176.870 0.006 0.000 1.234 126 L CA 0.173 55.013 54.840 -0.001 0.000 0.839 126 L CB 0.332 42.398 42.059 0.012 0.000 1.104 126 L HN 0.084 nan 8.230 nan 0.000 0.500 127 D N 0.770 121.178 120.400 0.014 0.000 2.146 127 D HA 0.014 4.654 4.640 0.000 0.000 0.209 127 D C 0.588 176.902 176.300 0.024 0.000 0.973 127 D CA 1.039 55.049 54.000 0.016 0.000 0.860 127 D CB 0.341 41.151 40.800 0.018 0.000 1.015 127 D HN 0.468 nan 8.370 nan 0.000 0.465 128 R N -0.392 120.129 120.500 0.034 0.000 2.817 128 R HA 0.561 4.901 4.340 0.000 0.000 0.268 128 R C -1.394 174.942 176.300 0.061 0.000 1.027 128 R CA -0.810 55.317 56.100 0.046 0.000 0.928 128 R CB 1.820 32.148 30.300 0.047 0.000 1.228 128 R HN -0.050 nan 8.270 nan 0.000 0.469 129 V N -1.936 118.024 119.914 0.077 0.000 2.888 129 V HA 0.595 4.716 4.120 0.000 0.000 0.309 129 V C -0.633 175.536 176.094 0.126 0.000 1.114 129 V CA -0.807 61.553 62.300 0.100 0.000 0.940 129 V CB 2.119 34.007 31.823 0.109 0.000 1.021 129 V HN 0.967 nan 8.190 nan 0.000 0.426 130 E N 2.536 122.829 120.200 0.156 0.000 2.664 130 E HA 0.929 5.280 4.350 0.000 0.000 0.245 130 E C -0.460 176.286 176.600 0.244 0.000 1.016 130 E CA -0.867 55.666 56.400 0.221 0.000 0.963 130 E CB 2.035 31.937 29.700 0.338 0.000 1.360 130 E HN 1.390 nan 8.360 nan 0.000 0.472 131 A N 0.782 123.808 122.820 0.344 0.000 2.508 131 A HA 0.297 4.617 4.320 0.000 0.000 0.297 131 A C -2.239 175.586 177.584 0.401 0.000 1.036 131 A CA -0.756 51.459 52.037 0.296 0.000 0.957 131 A CB 0.193 19.349 19.000 0.259 0.000 1.428 131 A HN 0.423 nan 8.150 nan 0.000 0.393 132 W N 3.261 124.531 121.300 -0.050 0.000 2.308 132 W HA 0.651 5.311 4.660 0.000 0.000 0.311 132 W C -0.131 176.331 176.519 -0.096 0.000 1.088 132 W CA -0.983 56.333 57.345 -0.048 0.000 1.309 132 W CB 0.597 30.042 29.460 -0.025 0.000 1.229 132 W HN 0.473 nan 8.180 nan 0.000 0.427 133 I N 1.835 122.454 120.570 0.083 0.000 2.509 133 I HA 0.249 4.420 4.170 0.000 0.000 0.293 133 I C 0.291 176.401 176.117 -0.012 0.000 1.020 133 I CA -1.375 59.916 61.300 -0.015 0.000 1.088 133 I CB 2.026 39.986 38.000 -0.067 0.000 1.267 133 I HN 0.279 nan 8.210 nan 0.000 0.430 134 E N 3.422 123.617 120.200 -0.008 0.000 2.414 134 E HA 0.137 4.487 4.350 0.000 0.000 0.263 134 E C 1.119 177.671 176.600 -0.080 0.000 1.000 134 E CA 0.247 56.659 56.400 0.021 0.000 0.914 134 E CB 1.352 31.118 29.700 0.109 0.000 0.948 134 E HN 0.770 nan 8.360 nan 0.000 0.444 135 A N 4.144 126.955 122.820 -0.014 0.000 1.929 135 A HA -0.267 4.053 4.320 0.000 0.000 0.221 135 A C 1.936 179.444 177.584 -0.127 0.000 1.211 135 A CA 2.244 54.250 52.037 -0.052 0.000 0.657 135 A CB -1.172 17.831 19.000 0.005 0.000 0.827 135 A HN 0.808 nan 8.150 nan 0.000 0.462 136 G N -1.237 107.487 108.800 -0.126 0.000 2.744 136 G HA2 -0.073 3.887 3.960 0.000 0.000 0.211 136 G HA3 -0.073 3.887 3.960 0.000 0.000 0.211 136 G C 0.740 175.175 174.900 -0.775 0.000 1.143 136 G CA 0.378 45.341 45.100 -0.228 0.000 0.788 136 G HN 0.482 nan 8.290 nan 0.000 0.534 137 N N 1.184 119.231 118.700 -1.089 0.000 2.744 137 N HA 0.075 4.815 4.740 0.000 0.000 0.290 137 N C 1.589 176.742 175.510 -0.595 0.000 1.206 137 N CA -0.138 52.133 53.050 -1.298 0.000 1.119 137 N CB -0.027 37.850 38.487 -1.016 0.000 1.449 137 N HN 0.294 nan 8.380 nan 0.000 0.514 138 R N 1.467 121.701 120.500 -0.444 0.000 2.094 138 R HA -0.200 4.140 4.340 0.000 0.000 0.239 138 R C 1.863 178.041 176.300 -0.203 0.000 1.137 138 R CA 1.968 57.924 56.100 -0.240 0.000 0.943 138 R CB -0.065 30.144 30.300 -0.153 0.000 0.850 138 R HN 0.584 nan 8.270 nan 0.000 0.433 139 R N -0.101 120.258 120.500 -0.237 0.000 2.096 139 R HA 0.008 4.348 4.340 0.000 0.000 0.235 139 R C 2.317 178.560 176.300 -0.096 0.000 1.127 139 R CA 1.612 57.588 56.100 -0.206 0.000 0.968 139 R CB -0.464 29.625 30.300 -0.351 0.000 0.861 139 R HN 0.012 nan 8.270 nan 0.000 0.440 140 S N 1.414 117.072 115.700 -0.070 0.000 2.355 140 S HA -0.003 4.467 4.470 0.000 0.000 0.222 140 S C 1.964 176.672 174.600 0.179 0.000 1.031 140 S CA 1.029 59.336 58.200 0.178 0.000 0.993 140 S CB -0.182 63.040 63.200 0.037 0.000 0.859 140 S HN 0.168 nan 8.310 nan 0.000 0.453 141 L N 1.157 122.382 121.223 0.003 0.000 2.083 141 L HA -0.130 4.211 4.340 0.000 0.000 0.209 141 L C 2.654 179.528 176.870 0.008 0.000 1.083 141 L CA 1.224 56.067 54.840 0.006 0.000 0.752 141 L CB -0.580 41.438 42.059 -0.069 0.000 0.899 141 L HN 0.297 nan 8.230 nan 0.000 0.433 142 A N -0.483 122.320 122.820 -0.028 0.000 1.902 142 A HA -0.157 4.163 4.320 0.000 0.000 0.217 142 A C 2.336 179.898 177.584 -0.035 0.000 1.181 142 A CA 1.935 53.946 52.037 -0.043 0.000 0.623 142 A CB -0.853 18.105 19.000 -0.071 0.000 0.818 142 A HN 0.192 nan 8.150 nan 0.000 0.443 143 V N -0.110 119.792 119.914 -0.019 0.000 2.358 143 V HA -0.228 3.892 4.120 0.000 0.000 0.246 143 V C 3.041 179.089 176.094 -0.076 0.000 1.047 143 V CA 1.778 64.021 62.300 -0.095 0.000 1.035 143 V CB -1.387 30.316 31.823 -0.200 0.000 0.658 143 V HN 0.630 nan 8.190 nan 0.000 0.452 144 A N 0.442 123.310 122.820 0.079 0.000 1.859 144 A HA -0.255 4.065 4.320 0.000 0.000 0.217 144 A C 2.477 180.082 177.584 0.035 0.000 1.198 144 A CA 2.763 54.877 52.037 0.128 0.000 0.629 144 A CB -1.123 17.995 19.000 0.197 0.000 0.830 144 A HN 0.599 nan 8.150 nan 0.000 0.446 145 A N -0.650 122.179 122.820 0.014 0.000 1.865 145 A HA -0.226 4.094 4.320 0.000 0.000 0.217 145 A C 2.241 179.810 177.584 -0.025 0.000 1.191 145 A CA 2.142 54.174 52.037 -0.008 0.000 0.623 145 A CB -0.562 18.426 19.000 -0.020 0.000 0.826 145 A HN 0.548 nan 8.150 nan 0.000 0.444 146 R N -0.781 119.693 120.500 -0.043 0.000 2.200 146 R HA -0.092 4.248 4.340 0.000 0.000 0.234 146 R C 1.606 177.869 176.300 -0.061 0.000 1.127 146 R CA 1.526 57.592 56.100 -0.056 0.000 0.989 146 R CB -0.284 29.971 30.300 -0.075 0.000 0.869 146 R HN 0.344 nan 8.270 nan 0.000 0.459 147 V N -1.576 118.299 119.914 -0.066 0.000 2.878 147 V HA 0.179 4.299 4.120 0.000 0.000 0.250 147 V C 1.427 177.504 176.094 -0.028 0.000 1.075 147 V CA 1.390 63.651 62.300 -0.065 0.000 1.096 147 V CB 0.768 32.532 31.823 -0.099 0.000 0.724 147 V HN 0.690 nan 8.190 nan 0.000 0.467 148 G N -0.483 108.310 108.800 -0.012 0.000 2.273 148 G HA2 -0.136 3.824 3.960 0.000 0.000 0.162 148 G HA3 -0.136 3.824 3.960 0.000 0.000 0.162 148 G C 0.026 174.936 174.900 0.017 0.000 1.006 148 G CA -0.372 44.728 45.100 -0.000 0.000 0.704 148 G HN 0.333 nan 8.290 nan 0.000 0.487 149 L N 2.511 123.753 121.223 0.033 0.000 2.380 149 L HA 0.582 4.923 4.340 0.000 0.000 0.273 149 L C 0.934 177.824 176.870 0.034 0.000 1.138 149 L CA 0.469 55.341 54.840 0.053 0.000 0.832 149 L CB 1.298 43.416 42.059 0.099 0.000 1.124 149 L HN 0.361 nan 8.230 nan 0.000 0.454 150 T N -0.849 113.721 114.554 0.026 0.000 2.861 150 T HA 0.302 4.652 4.350 0.000 0.000 0.287 150 T C -0.400 174.300 174.700 0.000 0.000 1.003 150 T CA -0.951 61.153 62.100 0.007 0.000 0.977 150 T CB 1.784 70.652 68.868 -0.001 0.000 0.996 150 T HN 0.630 nan 8.240 nan 0.000 0.448 151 E N 1.269 121.459 120.200 -0.018 0.000 2.481 151 E HA 0.011 4.361 4.350 0.000 0.000 0.263 151 E C 0.387 176.965 176.600 -0.037 0.000 0.992 151 E CA -0.291 56.087 56.400 -0.037 0.000 0.938 151 E CB 0.441 30.107 29.700 -0.057 0.000 0.933 151 E HN 0.580 nan 8.360 nan 0.000 0.453 152 R N 2.158 122.629 120.500 -0.049 0.000 2.568 152 R HA 0.401 4.741 4.340 0.000 0.000 0.254 152 R C -0.349 175.913 176.300 -0.063 0.000 0.925 152 R CA 0.485 56.560 56.100 -0.041 0.000 1.025 152 R CB 0.659 30.946 30.300 -0.022 0.000 1.428 152 R HN 0.477 nan 8.270 nan 0.000 0.573 153 A N 0.545 123.306 122.820 -0.098 0.000 2.456 153 A HA 0.735 5.055 4.320 0.000 0.000 0.294 153 A C -1.604 175.883 177.584 -0.162 0.000 1.057 153 A CA -0.664 51.302 52.037 -0.118 0.000 0.623 153 A CB 1.319 20.245 19.000 -0.123 0.000 1.338 153 A HN 0.046 nan 8.150 nan 0.000 0.464 154 R N -0.661 119.745 120.500 -0.158 0.000 2.626 154 R HA 0.709 5.050 4.340 0.000 0.000 0.274 154 R C -1.805 174.398 176.300 -0.161 0.000 1.031 154 R CA -0.545 55.456 56.100 -0.164 0.000 0.898 154 R CB 1.611 31.847 30.300 -0.107 0.000 1.222 154 R HN 0.815 nan 8.270 nan 0.000 0.455 155 L N 0.792 121.904 121.223 -0.185 0.000 2.350 155 L HA 0.895 5.235 4.340 0.000 0.000 0.260 155 L C -0.637 176.167 176.870 -0.110 0.000 1.015 155 L CA -1.344 53.410 54.840 -0.143 0.000 0.821 155 L CB 2.065 44.009 42.059 -0.190 0.000 1.370 155 L HN 0.599 nan 8.230 nan 0.000 0.416 156 A N 1.068 123.836 122.820 -0.086 0.000 2.274 156 A HA 0.748 5.068 4.320 0.000 0.000 0.309 156 A C -0.540 176.949 177.584 -0.158 0.000 1.226 156 A CA -0.289 51.676 52.037 -0.119 0.000 0.853 156 A CB 1.020 19.978 19.000 -0.070 0.000 1.146 156 A HN 0.803 nan 8.150 nan 0.000 0.518 157 Q N -0.163 119.410 119.800 -0.379 0.000 2.528 157 Q HA 0.544 4.885 4.340 0.000 0.000 0.289 157 Q C -1.665 174.017 176.000 -0.530 0.000 1.091 157 Q CA -0.785 54.778 55.803 -0.400 0.000 0.797 157 Q CB 2.500 31.007 28.738 -0.385 0.000 1.466 157 Q HN 0.884 nan 8.270 nan 0.000 0.436 158 H N 0.183 119.047 119.070 -0.344 0.000 3.149 158 H HA 0.343 4.899 4.556 0.000 0.000 0.334 158 H C -1.948 173.410 175.328 0.050 0.000 1.000 158 H CA -0.370 55.556 56.048 -0.204 0.000 1.415 158 H CB 0.450 30.157 29.762 -0.092 0.000 1.819 158 H HN 0.383 nan 8.280 nan 0.000 0.486 159 Y N 5.963 125.975 120.300 -0.480 0.000 2.313 159 Y HA 0.230 4.780 4.550 0.000 0.000 0.332 159 Y C -1.533 173.946 175.900 -0.702 0.000 1.071 159 Y CA -2.931 54.907 58.100 -0.437 0.000 1.169 159 Y CB 0.830 39.063 38.460 -0.378 0.000 1.192 159 Y HN 0.610 nan 8.280 nan 0.000 0.487 160 P HA -0.207 nan 4.420 nan 0.000 0.217 160 P C 1.078 178.372 177.300 -0.010 0.000 1.148 160 P CA 1.912 64.968 63.100 -0.074 0.000 0.828 160 P CB -0.056 31.676 31.700 0.052 0.000 0.783 161 H N -1.814 117.269 119.070 0.022 0.000 2.547 161 H HA 0.202 4.758 4.556 0.000 0.000 0.274 161 H C 0.194 175.560 175.328 0.064 0.000 1.024 161 H CA 0.061 56.135 56.048 0.043 0.000 1.155 161 H CB -0.055 29.729 29.762 0.036 0.000 1.344 161 H HN 0.029 nan 8.280 nan 0.000 0.598 162 R N 1.135 121.500 120.500 -0.225 0.000 2.803 162 R HA 0.243 4.583 4.340 0.000 0.000 0.276 162 R C -1.872 174.497 176.300 0.116 0.000 0.978 162 R CA -1.752 54.291 56.100 -0.095 0.000 0.939 162 R CB 1.637 31.837 30.300 -0.167 0.000 1.179 162 R HN 0.127 nan 8.270 nan 0.000 0.472 163 P HA 0.048 nan 4.420 nan 0.000 0.220 163 P C 0.411 177.788 177.300 0.130 0.000 1.154 163 P CA 0.678 63.852 63.100 0.124 0.000 0.830 163 P CB 0.522 32.263 31.700 0.068 0.000 0.803 164 G N 0.329 109.209 108.800 0.133 0.000 2.600 164 G HA2 0.588 4.549 3.960 0.000 0.000 0.303 164 G HA3 0.588 4.549 3.960 0.000 0.000 0.303 164 G C -2.934 172.072 174.900 0.176 0.000 1.253 164 G CA -1.603 43.542 45.100 0.075 0.000 0.974 164 G HN -0.101 nan 8.290 nan 0.000 0.483 165 P HA 0.271 nan 4.420 nan 0.000 0.289 165 P C -0.813 176.519 177.300 0.054 0.000 1.299 165 P CA -0.078 63.060 63.100 0.063 0.000 0.766 165 P CB 1.043 32.700 31.700 -0.072 0.000 1.226 166 H N -3.561 115.490 119.070 -0.032 0.000 2.918 166 H HA 0.483 5.039 4.556 0.000 0.000 0.303 166 H C -1.438 173.866 175.328 -0.039 0.000 1.380 166 H CA -0.784 55.244 56.048 -0.034 0.000 1.134 166 H CB 0.962 30.688 29.762 -0.060 0.000 1.842 166 H HN 0.343 nan 8.280 nan 0.000 0.533 167 E N 0.773 121.066 120.200 0.155 0.000 2.191 167 E HA 0.405 4.756 4.350 0.000 0.000 0.274 167 E C -0.720 175.979 176.600 0.166 0.000 0.948 167 E CA -1.050 55.392 56.400 0.071 0.000 0.802 167 E CB 1.518 31.243 29.700 0.041 0.000 1.137 167 E HN 0.296 nan 8.360 nan 0.000 0.397 168 M N 3.071 122.697 119.600 0.044 0.000 2.197 168 M HA 0.304 4.784 4.480 0.000 0.000 0.301 168 M C -1.135 175.095 176.300 -0.117 0.000 0.987 168 M CA -0.880 54.433 55.300 0.023 0.000 0.921 168 M CB 1.622 34.252 32.600 0.050 0.000 1.569 168 M HN 0.236 nan 8.290 nan 0.000 0.431 169 V N 4.124 123.977 119.914 -0.102 0.000 2.465 169 V HA 0.341 4.461 4.120 0.000 0.000 0.279 169 V C 0.139 176.109 176.094 -0.206 0.000 1.045 169 V CA -0.693 61.521 62.300 -0.143 0.000 0.938 169 V CB 1.548 33.315 31.823 -0.094 0.000 0.986 169 V HN 0.585 nan 8.190 nan 0.000 0.467 170 V N 6.925 126.666 119.914 -0.289 0.000 2.288 170 V HA 0.349 4.469 4.120 0.000 0.000 0.266 170 V C -0.143 175.882 176.094 -0.114 0.000 1.048 170 V CA -0.318 61.775 62.300 -0.344 0.000 0.842 170 V CB 0.588 32.097 31.823 -0.523 0.000 1.064 170 V HN 0.592 nan 8.190 nan 0.000 0.472 171 L N 3.936 125.154 121.223 -0.008 0.000 2.360 171 L HA 0.990 5.330 4.340 0.000 0.000 0.271 171 L C 0.774 177.697 176.870 0.088 0.000 1.057 171 L CA 0.290 55.152 54.840 0.036 0.000 0.803 171 L CB 1.317 43.412 42.059 0.060 0.000 1.207 171 L HN 0.650 nan 8.230 nan 0.000 0.445 172 G N 0.380 109.223 108.800 0.072 0.000 2.649 172 G HA2 0.668 4.628 3.960 0.000 0.000 0.290 172 G HA3 0.668 4.628 3.960 0.000 0.000 0.290 172 G C -1.977 172.962 174.900 0.066 0.000 1.426 172 G CA -0.598 44.555 45.100 0.088 0.000 0.794 172 G HN 0.565 nan 8.290 nan 0.000 0.483 173 K N -0.498 119.941 120.400 0.066 0.000 2.570 173 K HA 0.637 4.957 4.320 0.000 0.000 0.256 173 K C -0.888 175.739 176.600 0.044 0.000 0.939 173 K CA -0.539 55.777 56.287 0.048 0.000 0.833 173 K CB 1.822 34.350 32.500 0.047 0.000 1.318 173 K HN 1.037 nan 8.250 nan 0.000 0.433 174 A N 2.659 125.498 122.820 0.033 0.000 2.261 174 A HA 0.498 4.818 4.320 0.000 0.000 0.323 174 A C 0.667 178.263 177.584 0.020 0.000 1.107 174 A CA -0.671 51.382 52.037 0.028 0.000 0.883 174 A CB 0.942 19.956 19.000 0.023 0.000 1.251 174 A HN 0.969 nan 8.150 nan 0.000 0.502 175 R N -0.555 119.955 120.500 0.016 0.000 2.210 175 R HA 0.447 4.787 4.340 0.000 0.000 0.203 175 R C 0.249 176.554 176.300 0.008 0.000 1.010 175 R CA 1.095 57.201 56.100 0.011 0.000 1.008 175 R CB 0.118 30.422 30.300 0.007 0.000 0.923 175 R HN 0.786 nan 8.270 nan 0.000 0.469 176 A N 1.864 124.689 122.820 0.009 0.000 2.684 176 A HA 0.249 4.569 4.320 0.000 0.000 0.289 176 A C -1.114 176.475 177.584 0.009 0.000 1.139 176 A CA -0.845 51.196 52.037 0.007 0.000 0.793 176 A CB 0.832 19.836 19.000 0.006 0.000 1.334 176 A HN 0.118 nan 8.150 nan 0.000 0.408 177 E N 2.392 122.597 120.200 0.008 0.000 2.413 177 E HA 0.070 4.420 4.350 0.000 0.000 0.263 177 E C 0.120 176.725 176.600 0.007 0.000 1.015 177 E CA 0.104 56.509 56.400 0.009 0.000 0.916 177 E CB 0.937 30.641 29.700 0.007 0.000 0.947 177 E HN 0.771 nan 8.360 nan 0.000 0.440 178 E N 3.825 124.030 120.200 0.008 0.000 2.290 178 E HA 0.110 4.460 4.350 0.000 0.000 0.277 178 E C -1.976 174.627 176.600 0.006 0.000 1.035 178 E CA -1.617 54.787 56.400 0.007 0.000 0.873 178 E CB 0.674 30.379 29.700 0.008 0.000 1.029 178 E HN 0.129 nan 8.360 nan 0.000 0.419 179 P HA -0.074 nan 4.420 nan 0.000 0.215 179 P C 0.185 177.488 177.300 0.004 0.000 1.157 179 P CA 1.049 64.151 63.100 0.004 0.000 0.868 179 P CB 0.154 31.856 31.700 0.003 0.000 0.788 180 L N -1.511 119.714 121.223 0.005 0.000 2.334 180 L HA 0.536 4.876 4.340 0.000 0.000 0.277 180 L C 0.540 177.414 176.870 0.006 0.000 1.075 180 L CA -0.084 54.760 54.840 0.005 0.000 0.804 180 L CB 1.394 43.456 42.059 0.005 0.000 1.174 180 L HN -0.122 nan 8.230 nan 0.000 0.438 181 T N 0.243 114.801 114.554 0.006 0.000 2.739 181 T HA 0.466 4.816 4.350 0.000 0.000 0.303 181 T C -1.189 173.515 174.700 0.008 0.000 1.389 181 T CA -0.333 61.771 62.100 0.007 0.000 1.001 181 T CB 2.033 70.905 68.868 0.006 0.000 1.436 181 T HN 0.587 nan 8.240 nan 0.000 0.500 182 T N 2.131 116.690 114.554 0.008 0.000 2.841 182 T HA 0.552 4.902 4.350 0.000 0.000 0.283 182 T C 0.435 175.140 174.700 0.009 0.000 1.000 182 T CA -0.398 61.708 62.100 0.010 0.000 0.977 182 T CB 1.476 70.350 68.868 0.011 0.000 0.979 182 T HN 0.354 nan 8.240 nan 0.000 0.446 183 L N 1.910 123.140 121.223 0.012 0.000 2.470 183 L HA 0.680 5.021 4.340 0.000 0.000 0.219 183 L C 0.899 177.778 176.870 0.014 0.000 1.071 183 L CA 0.422 55.268 54.840 0.010 0.000 0.850 183 L CB 0.201 42.266 42.059 0.011 0.000 1.040 183 L HN 0.790 nan 8.230 nan 0.000 0.475 184 A N -1.398 121.435 122.820 0.021 0.000 2.567 184 A HA 0.685 5.005 4.320 0.000 0.000 0.291 184 A C -1.762 175.842 177.584 0.033 0.000 1.048 184 A CA -0.469 51.584 52.037 0.026 0.000 0.661 184 A CB 1.117 20.135 19.000 0.030 0.000 1.288 184 A HN -0.299 nan 8.150 nan 0.000 0.424 185 V N 1.464 121.401 119.914 0.038 0.000 2.409 185 V HA 0.454 4.574 4.120 0.000 0.000 0.290 185 V C -1.242 174.888 176.094 0.059 0.000 1.017 185 V CA -0.090 62.236 62.300 0.044 0.000 0.841 185 V CB 1.028 32.872 31.823 0.035 0.000 1.003 185 V HN 0.606 nan 8.190 nan 0.000 0.426 186 I N 4.461 125.073 120.570 0.070 0.000 2.330 186 I HA 0.447 4.617 4.170 0.000 0.000 0.289 186 I C 0.622 176.799 176.117 0.099 0.000 1.001 186 I CA 0.076 61.431 61.300 0.092 0.000 1.193 186 I CB 1.810 39.866 38.000 0.092 0.000 1.345 186 I HN 0.620 nan 8.210 nan 0.000 0.461 187 T N 3.637 118.254 114.554 0.103 0.000 2.928 187 T HA 0.414 4.764 4.350 0.000 0.000 0.284 187 T C -0.250 174.499 174.700 0.083 0.000 1.008 187 T CA -0.613 61.527 62.100 0.067 0.000 1.057 187 T CB 1.169 70.043 68.868 0.010 0.000 1.018 187 T HN 0.651 nan 8.240 nan 0.000 0.493 188 E N 2.712 122.945 120.200 0.055 0.000 2.146 188 E HA 0.354 4.705 4.350 0.000 0.000 0.282 188 E C -0.805 175.768 176.600 -0.044 0.000 0.989 188 E CA -0.553 55.890 56.400 0.073 0.000 0.799 188 E CB 0.695 30.469 29.700 0.123 0.000 1.088 188 E HN 0.585 nan 8.360 nan 0.000 0.397 189 L N 7.742 128.926 121.223 -0.066 0.000 2.272 189 L HA 0.340 4.680 4.340 0.000 0.000 0.284 189 L C -2.109 174.740 176.870 -0.036 0.000 1.045 189 L CA -2.082 52.618 54.840 -0.232 0.000 0.842 189 L CB 1.191 43.071 42.059 -0.299 0.000 1.224 189 L HN 0.377 nan 8.230 nan 0.000 0.430 190 P HA 0.093 nan 4.420 nan 0.000 0.275 190 P C -0.510 176.925 177.300 0.225 0.000 1.276 190 P CA 0.107 63.291 63.100 0.140 0.000 0.782 190 P CB 1.171 32.949 31.700 0.130 0.000 0.851 191 V N 2.047 122.048 119.914 0.144 0.000 3.126 191 V HA 0.574 4.694 4.120 0.000 0.000 0.314 191 V C 1.273 177.410 176.094 0.071 0.000 1.138 191 V CA -0.920 61.446 62.300 0.110 0.000 1.034 191 V CB 2.259 34.140 31.823 0.097 0.000 1.075 191 V HN 0.150 nan 8.190 nan 0.000 0.442 192 R N 0.342 120.869 120.500 0.045 0.000 2.046 192 R HA 0.218 4.558 4.340 0.000 0.000 0.223 192 R C 0.524 176.845 176.300 0.035 0.000 1.179 192 R CA 1.527 57.648 56.100 0.034 0.000 0.952 192 R CB -0.292 30.019 30.300 0.019 0.000 0.843 192 R HN 0.952 nan 8.270 nan 0.000 0.439 193 D N 0.167 120.584 120.400 0.028 0.000 2.479 193 D HA 0.082 4.722 4.640 0.000 0.000 0.218 193 D C 0.680 176.995 176.300 0.025 0.000 1.131 193 D CA -0.056 53.959 54.000 0.024 0.000 0.916 193 D CB 1.085 41.895 40.800 0.016 0.000 1.022 193 D HN -0.067 nan 8.370 nan 0.000 0.515 194 V N 3.548 123.479 119.914 0.029 0.000 2.546 194 V HA -0.263 3.857 4.120 0.000 0.000 0.254 194 V C 2.282 178.376 176.094 0.000 0.000 1.076 194 V CA 2.031 64.341 62.300 0.017 0.000 1.087 194 V CB -0.800 31.031 31.823 0.014 0.000 0.674 194 V HN 0.635 nan 8.190 nan 0.000 0.470 195 A N 0.365 123.187 122.820 0.004 0.000 1.828 195 A HA -0.087 4.234 4.320 0.000 0.000 0.215 195 A C 2.505 180.086 177.584 -0.004 0.000 1.203 195 A CA 2.121 54.156 52.037 -0.004 0.000 0.614 195 A CB -1.169 17.832 19.000 0.001 0.000 0.844 195 A HN 0.558 nan 8.150 nan 0.000 0.445 196 A N -1.132 121.689 122.820 0.003 0.000 1.892 196 A HA -0.177 4.143 4.320 0.000 0.000 0.218 196 A C 2.306 179.895 177.584 0.008 0.000 1.188 196 A CA 2.737 54.776 52.037 0.003 0.000 0.631 196 A CB -1.652 17.351 19.000 0.005 0.000 0.822 196 A HN 0.483 nan 8.150 nan 0.000 0.447 197 T N 0.400 114.964 114.554 0.018 0.000 2.592 197 T HA -0.233 4.117 4.350 0.000 0.000 0.267 197 T C 1.804 176.523 174.700 0.033 0.000 1.060 197 T CA 1.893 64.013 62.100 0.035 0.000 1.167 197 T CB -0.547 68.350 68.868 0.049 0.000 0.863 197 T HN 0.371 nan 8.240 nan 0.000 0.431 198 L N 0.035 121.263 121.223 0.007 0.000 2.042 198 L HA -0.140 4.200 4.340 0.000 0.000 0.210 198 L C 2.872 179.729 176.870 -0.021 0.000 1.076 198 L CA 1.513 56.340 54.840 -0.022 0.000 0.749 198 L CB -0.393 41.631 42.059 -0.059 0.000 0.893 198 L HN 0.152 nan 8.230 nan 0.000 0.432 199 R N -0.506 119.986 120.500 -0.015 0.000 2.083 199 R HA -0.184 4.157 4.340 0.000 0.000 0.237 199 R C 2.301 178.596 176.300 -0.008 0.000 1.137 199 R CA 1.464 57.555 56.100 -0.016 0.000 0.951 199 R CB -0.389 29.904 30.300 -0.012 0.000 0.851 199 R HN 0.300 nan 8.270 nan 0.000 0.434 200 L N 0.146 121.372 121.223 0.005 0.000 1.976 200 L HA -0.218 4.122 4.340 0.000 0.000 0.209 200 L C 2.200 179.084 176.870 0.024 0.000 1.071 200 L CA 1.437 56.285 54.840 0.013 0.000 0.746 200 L CB -0.426 41.647 42.059 0.022 0.000 0.890 200 L HN 0.103 nan 8.230 nan 0.000 0.432 201 V N 0.505 120.447 119.914 0.046 0.000 2.250 201 V HA -0.415 3.705 4.120 0.000 0.000 0.253 201 V C 2.378 178.485 176.094 0.022 0.000 1.065 201 V CA 2.510 64.854 62.300 0.072 0.000 1.039 201 V CB -0.615 31.272 31.823 0.107 0.000 0.647 201 V HN 0.545 nan 8.190 nan 0.000 0.446 202 E N -0.341 119.850 120.200 -0.015 0.000 2.153 202 E HA -0.164 4.186 4.350 0.000 0.000 0.194 202 E C 2.188 178.774 176.600 -0.023 0.000 0.988 202 E CA 1.148 57.526 56.400 -0.037 0.000 0.811 202 E CB -0.339 29.329 29.700 -0.053 0.000 0.746 202 E HN 0.676 nan 8.360 nan 0.000 0.466 203 A N 1.628 124.440 122.820 -0.012 0.000 1.825 203 A HA -0.073 4.247 4.320 0.000 0.000 0.214 203 A C 2.391 179.973 177.584 -0.005 0.000 1.206 203 A CA 1.768 53.797 52.037 -0.012 0.000 0.609 203 A CB -0.907 18.086 19.000 -0.011 0.000 0.851 203 A HN 0.297 nan 8.150 nan 0.000 0.445 204 A N -0.695 122.132 122.820 0.011 0.000 1.872 204 A HA 0.133 4.453 4.320 0.000 0.000 0.214 204 A C 2.011 179.625 177.584 0.050 0.000 1.187 204 A CA 1.334 53.387 52.037 0.027 0.000 0.614 204 A CB -0.542 18.485 19.000 0.045 0.000 0.826 204 A HN 0.444 nan 8.150 nan 0.000 0.442 205 L N -0.805 120.450 121.223 0.053 0.000 2.554 205 L HA 0.143 4.484 4.340 0.000 0.000 0.226 205 L C 1.647 178.526 176.870 0.016 0.000 1.137 205 L CA 0.522 55.394 54.840 0.054 0.000 0.863 205 L CB -0.701 41.404 42.059 0.078 0.000 0.985 205 L HN 0.588 nan 8.230 nan 0.000 0.451 206 G N 0.956 109.755 108.800 -0.002 0.000 2.225 206 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 206 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 206 G C 0.510 175.377 174.900 -0.055 0.000 1.024 206 G CA 0.372 45.456 45.100 -0.027 0.000 0.784 206 G HN 0.546 nan 8.290 nan 0.000 0.507 207 A N -0.429 122.354 122.820 -0.063 0.000 2.267 207 A HA 0.935 5.255 4.320 0.000 0.000 0.271 207 A C 0.765 178.277 177.584 -0.121 0.000 1.131 207 A CA 0.589 52.559 52.037 -0.112 0.000 0.818 207 A CB 0.445 19.354 19.000 -0.152 0.000 1.118 207 A HN 1.697 nan 8.150 nan 0.000 0.501 208 R N -0.946 119.462 120.500 -0.154 0.000 2.535 208 R HA 0.516 4.856 4.340 0.000 0.000 0.274 208 R C -0.721 175.478 176.300 -0.169 0.000 1.090 208 R CA -0.063 55.953 56.100 -0.141 0.000 0.930 208 R CB 0.805 31.023 30.300 -0.136 0.000 1.223 208 R HN 0.674 nan 8.270 nan 0.000 0.441 209 T N 0.959 115.419 114.554 -0.156 0.000 2.870 209 T HA 0.331 4.681 4.350 0.000 0.000 0.300 209 T C 1.059 175.666 174.700 -0.156 0.000 0.989 209 T CA 0.204 62.188 62.100 -0.192 0.000 1.139 209 T CB 1.175 69.944 68.868 -0.166 0.000 0.920 209 T HN 0.724 nan 8.240 nan 0.000 0.537 210 A N 4.479 127.178 122.820 -0.201 0.000 1.903 210 A HA 0.468 4.788 4.320 0.000 0.000 0.213 210 A C 0.489 178.116 177.584 0.071 0.000 1.185 210 A CA 0.472 52.464 52.037 -0.075 0.000 0.628 210 A CB -0.233 18.729 19.000 -0.064 0.000 0.830 210 A HN 1.135 nan 8.150 nan 0.000 0.446 211 F N -4.105 115.793 119.950 -0.086 0.000 2.665 211 F HA 0.755 5.282 4.527 0.000 0.000 0.308 211 F C -0.809 174.944 175.800 -0.079 0.000 1.112 211 F CA -1.300 56.665 58.000 -0.059 0.000 0.972 211 F CB 0.726 39.711 39.000 -0.026 0.000 1.295 211 F HN 0.195 nan 8.300 nan 0.000 0.440 212 A N 3.820 126.774 122.820 0.224 0.000 2.386 212 A HA 0.849 5.169 4.320 0.000 0.000 0.311 212 A C -1.438 176.278 177.584 0.220 0.000 1.068 212 A CA -0.818 51.294 52.037 0.125 0.000 0.743 212 A CB 1.271 20.290 19.000 0.030 0.000 1.258 212 A HN 0.823 nan 8.150 nan 0.000 0.429 213 I N 2.042 122.753 120.570 0.235 0.000 2.378 213 I HA 0.565 4.735 4.170 0.000 0.000 0.291 213 I C 0.744 176.949 176.117 0.147 0.000 0.992 213 I CA 0.079 61.511 61.300 0.221 0.000 1.154 213 I CB 1.215 39.411 38.000 0.327 0.000 1.315 213 I HN 1.172 nan 8.210 nan 0.000 0.448 214 G N 5.173 114.034 108.800 0.101 0.000 2.764 214 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 214 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 214 G C 0.355 175.290 174.900 0.058 0.000 1.258 214 G CA -0.044 45.099 45.100 0.072 0.000 0.846 214 G HN 0.811 nan 8.290 nan 0.000 0.596 215 D N 1.714 122.139 120.400 0.042 0.000 2.120 215 D HA -0.078 4.562 4.640 0.000 0.000 0.191 215 D C -1.078 175.242 176.300 0.033 0.000 0.994 215 D CA 1.811 55.831 54.000 0.033 0.000 0.838 215 D CB -0.760 40.055 40.800 0.025 0.000 0.976 215 D HN 0.367 nan 8.370 nan 0.000 0.447 216 P HA 0.181 nan 4.420 nan 0.000 0.269 216 P C -2.433 174.894 177.300 0.045 0.000 1.252 216 P CA -0.912 62.208 63.100 0.033 0.000 0.780 216 P CB 0.543 32.262 31.700 0.031 0.000 0.829 217 P HA -0.132 nan 4.420 nan 0.000 0.245 217 P C 0.839 178.183 177.300 0.074 0.000 1.123 217 P CA 0.893 64.022 63.100 0.048 0.000 0.853 217 P CB 0.139 31.851 31.700 0.020 0.000 0.786 218 E N 1.701 121.970 120.200 0.115 0.000 2.276 218 E HA 0.089 4.440 4.350 0.000 0.000 0.193 218 E C -0.102 176.654 176.600 0.261 0.000 0.983 218 E CA 0.509 56.999 56.400 0.150 0.000 0.861 218 E CB 0.316 30.099 29.700 0.139 0.000 0.817 218 E HN 0.402 nan 8.360 nan 0.000 0.485 219 F N -0.245 119.741 119.950 0.060 0.000 3.127 219 F HA 0.402 4.930 4.527 0.000 0.000 0.356 219 F C -1.454 174.387 175.800 0.067 0.000 1.208 219 F CA -0.533 57.507 58.000 0.067 0.000 1.250 219 F CB 0.118 39.175 39.000 0.094 0.000 1.581 219 F HN -0.124 nan 8.300 nan 0.000 0.691 220 A N 4.041 126.509 122.820 -0.587 0.000 2.373 220 A HA 0.855 5.175 4.320 0.000 0.000 0.291 220 A C -1.153 175.773 177.584 -1.097 0.000 1.171 220 A CA -0.615 51.017 52.037 -0.675 0.000 0.922 220 A CB 1.582 20.367 19.000 -0.358 0.000 1.400 220 A HN 0.689 nan 8.150 nan 0.000 0.474 221 E N -0.290 119.237 120.200 -1.122 0.000 2.283 221 E HA 0.511 4.861 4.350 0.000 0.000 0.258 221 E C -1.255 174.936 176.600 -0.683 0.000 0.893 221 E CA -0.523 55.256 56.400 -1.036 0.000 0.798 221 E CB 1.622 30.345 29.700 -1.629 0.000 1.242 221 E HN 0.819 nan 8.360 nan 0.000 0.414 222 A N 3.124 125.588 122.820 -0.594 0.000 2.252 222 A HA 0.681 5.001 4.320 0.000 0.000 0.309 222 A C -0.104 177.126 177.584 -0.590 0.000 1.285 222 A CA -0.230 51.474 52.037 -0.557 0.000 0.900 222 A CB 0.823 19.466 19.000 -0.595 0.000 1.157 222 A HN 0.549 nan 8.150 nan 0.000 0.536 223 A N 2.497 125.089 122.820 -0.381 0.000 2.309 223 A HA 0.585 4.905 4.320 0.000 0.000 0.298 223 A C 0.517 177.951 177.584 -0.250 0.000 1.165 223 A CA -0.475 51.394 52.037 -0.280 0.000 0.821 223 A CB 0.220 19.118 19.000 -0.170 0.000 1.102 223 A HN 0.897 nan 8.150 nan 0.000 0.500 224 L N 1.635 122.739 121.223 -0.199 0.000 2.592 224 L HA 0.119 4.459 4.340 0.000 0.000 0.227 224 L C 0.759 177.591 176.870 -0.063 0.000 1.127 224 L CA 0.585 55.350 54.840 -0.124 0.000 0.884 224 L CB -0.205 41.809 42.059 -0.075 0.000 1.065 224 L HN 0.863 nan 8.230 nan 0.000 0.457 225 T N -4.551 109.971 114.554 -0.055 0.000 2.924 225 T HA 0.396 4.746 4.350 0.000 0.000 0.291 225 T C -2.276 172.321 174.700 -0.171 0.000 1.045 225 T CA -1.774 60.318 62.100 -0.015 0.000 1.015 225 T CB 1.839 70.819 68.868 0.187 0.000 1.103 225 T HN -0.261 nan 8.240 nan 0.000 0.496 226 P HA 0.207 nan 4.420 nan 0.000 0.257 226 P C -0.838 175.993 177.300 -0.781 0.000 1.281 226 P CA -0.149 62.551 63.100 -0.666 0.000 0.826 226 P CB -0.105 31.091 31.700 -0.840 0.000 1.237 227 W N -0.328 120.955 121.300 -0.028 0.000 2.485 227 W HA 0.367 5.028 4.660 0.000 0.000 0.364 227 W C 1.743 178.251 176.519 -0.019 0.000 1.171 227 W CA -0.581 56.752 57.345 -0.021 0.000 1.304 227 W CB -0.361 29.088 29.460 -0.019 0.000 1.335 227 W HN -0.374 nan 8.180 nan 0.000 0.643 228 S N 0.733 116.571 115.700 0.231 0.000 2.370 228 S HA -0.017 4.453 4.470 0.000 0.000 0.226 228 S C 0.658 175.326 174.600 0.112 0.000 1.033 228 S CA 1.348 59.625 58.200 0.128 0.000 1.011 228 S CB -0.479 62.788 63.200 0.111 0.000 0.852 228 S HN 0.516 nan 8.310 nan 0.000 0.457 229 A N -0.131 122.768 122.820 0.132 0.000 2.384 229 A HA 0.819 5.139 4.320 0.000 0.000 0.312 229 A C 0.260 177.907 177.584 0.106 0.000 1.113 229 A CA -0.128 51.963 52.037 0.091 0.000 0.779 229 A CB 1.416 20.451 19.000 0.060 0.000 1.307 229 A HN 0.847 nan 8.150 nan 0.000 0.436 230 G N -0.310 108.530 108.800 0.067 0.000 2.357 230 G HA2 0.403 4.363 3.960 0.000 0.000 0.289 230 G HA3 0.403 4.363 3.960 0.000 0.000 0.289 230 G C -3.459 171.461 174.900 0.035 0.000 1.302 230 G CA -0.604 44.534 45.100 0.064 0.000 0.936 230 G HN 0.678 nan 8.290 nan 0.000 0.513 231 P HA 0.412 nan 4.420 nan 0.000 0.266 231 P C -0.157 177.124 177.300 -0.032 0.000 1.195 231 P CA 0.255 63.364 63.100 0.014 0.000 0.768 231 P CB 0.481 32.195 31.700 0.023 0.000 0.838 232 R N 1.413 121.888 120.500 -0.043 0.000 3.062 232 R HA 0.416 4.756 4.340 0.000 0.000 0.279 232 R C -1.700 174.539 176.300 -0.102 0.000 1.003 232 R CA -0.710 55.274 56.100 -0.193 0.000 0.872 232 R CB -0.001 30.169 30.300 -0.217 0.000 1.280 232 R HN 0.387 nan 8.270 nan 0.000 0.516 233 F N -0.625 119.276 119.950 -0.081 0.000 2.679 233 F HA 0.776 5.303 4.527 0.000 0.000 0.341 233 F C -0.535 175.180 175.800 -0.141 0.000 1.095 233 F CA -1.500 56.450 58.000 -0.083 0.000 1.004 233 F CB 1.161 40.115 39.000 -0.077 0.000 1.388 233 F HN 0.314 nan 8.300 nan 0.000 0.505 234 R N 1.090 121.709 120.500 0.199 0.000 2.599 234 R HA 0.599 4.939 4.340 0.000 0.000 0.295 234 R C -1.869 174.458 176.300 0.045 0.000 0.963 234 R CA -0.991 55.095 56.100 -0.023 0.000 0.883 234 R CB 2.252 32.587 30.300 0.060 0.000 1.171 234 R HN 0.430 nan 8.270 nan 0.000 0.450 235 L N 2.024 123.165 121.223 -0.137 0.000 2.296 235 L HA 0.543 4.883 4.340 0.000 0.000 0.286 235 L C 0.069 176.954 176.870 0.026 0.000 1.023 235 L CA -0.641 54.185 54.840 -0.023 0.000 0.812 235 L CB 1.370 43.411 42.059 -0.031 0.000 1.223 235 L HN 0.742 nan 8.230 nan 0.000 0.421 236 A N 2.681 125.605 122.820 0.173 0.000 2.350 236 A HA 0.920 5.240 4.320 0.000 0.000 0.324 236 A C -0.321 177.363 177.584 0.166 0.000 1.118 236 A CA -0.453 51.756 52.037 0.286 0.000 0.783 236 A CB 1.295 20.462 19.000 0.279 0.000 1.236 236 A HN 0.774 nan 8.150 nan 0.000 0.457 237 A N 1.034 123.948 122.820 0.156 0.000 2.310 237 A HA 0.718 5.038 4.320 0.000 0.000 0.299 237 A C -0.153 177.482 177.584 0.085 0.000 1.147 237 A CA 0.045 52.144 52.037 0.103 0.000 0.818 237 A CB 0.364 19.419 19.000 0.091 0.000 1.096 237 A HN 2.216 nan 8.150 nan 0.000 0.495 238 V N -0.180 119.774 119.914 0.067 0.000 2.775 238 V HA 0.660 4.780 4.120 0.000 0.000 0.295 238 V C -3.212 172.906 176.094 0.040 0.000 1.226 238 V CA -1.585 60.746 62.300 0.053 0.000 0.934 238 V CB 1.564 33.421 31.823 0.056 0.000 1.056 238 V HN 0.748 nan 8.190 nan 0.000 0.436 239 P HA 0.960 nan 4.420 nan 0.000 0.283 239 P C 0.136 177.447 177.300 0.018 0.000 1.271 239 P CA 0.060 63.174 63.100 0.023 0.000 0.841 239 P CB 2.185 33.897 31.700 0.020 0.000 1.122 240 G N 0.253 109.061 108.800 0.013 0.000 2.348 240 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 240 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 240 G C -2.654 172.249 174.900 0.005 0.000 1.258 240 G CA -0.472 44.634 45.100 0.010 0.000 0.868 240 G HN 0.359 nan 8.290 nan 0.000 0.488 241 P HA 0.272 nan 4.420 nan 0.000 0.199 241 P C 0.922 178.220 177.300 -0.004 0.000 1.201 241 P CA 1.435 64.535 63.100 0.000 0.000 0.880 241 P CB 0.221 31.922 31.700 0.002 0.000 0.714 242 G N 0.242 109.039 108.800 -0.005 0.000 4.662 242 G HA2 0.366 4.326 3.960 0.000 0.000 0.328 242 G HA3 0.366 4.326 3.960 0.000 0.000 0.328 242 G C -1.621 173.271 174.900 -0.012 0.000 1.451 242 G CA -0.796 44.298 45.100 -0.011 0.000 1.154 242 G HN 0.089 nan 8.290 nan 0.000 0.547 243 P HA -0.208 nan 4.420 nan 0.000 0.230 243 P C 0.563 177.864 177.300 0.001 0.000 1.150 243 P CA 1.406 64.504 63.100 -0.004 0.000 0.933 243 P CB 0.369 32.064 31.700 -0.008 0.000 0.785 244 V N -2.602 117.299 119.914 -0.021 0.000 3.120 244 V HA 0.313 4.433 4.120 0.000 0.000 0.303 244 V C -1.447 174.648 176.094 0.001 0.000 1.238 244 V CA -0.926 61.377 62.300 0.006 0.000 1.008 244 V CB 2.456 34.305 31.823 0.045 0.000 1.064 244 V HN -0.358 nan 8.190 nan 0.000 0.434 245 E N 5.277 125.508 120.200 0.051 0.000 2.070 245 E HA 0.394 4.744 4.350 0.000 0.000 0.282 245 E C -2.498 174.168 176.600 0.110 0.000 1.104 245 E CA -2.178 54.254 56.400 0.052 0.000 0.876 245 E CB 0.946 30.675 29.700 0.049 0.000 1.055 245 E HN 0.483 nan 8.360 nan 0.000 0.401 246 P HA -0.117 nan 4.420 nan 0.000 0.264 246 P C -0.583 176.876 177.300 0.265 0.000 1.173 246 P CA 0.239 63.440 63.100 0.168 0.000 0.761 246 P CB 0.500 32.227 31.700 0.045 0.000 0.794 247 V N 5.405 125.577 119.914 0.429 0.000 2.427 247 V HA 0.311 4.431 4.120 0.000 0.000 0.286 247 V C 0.603 176.700 176.094 0.006 0.000 1.034 247 V CA -0.586 61.733 62.300 0.031 0.000 0.893 247 V CB 1.336 32.985 31.823 -0.289 0.000 0.982 247 V HN 0.408 nan 8.190 nan 0.000 0.452 248 R N 5.216 125.711 120.500 -0.008 0.000 2.221 248 R HA 0.565 4.905 4.340 0.000 0.000 0.327 248 R C -1.026 175.259 176.300 -0.025 0.000 1.033 248 R CA -0.288 55.810 56.100 -0.003 0.000 0.887 248 R CB 0.935 31.242 30.300 0.012 0.000 1.057 248 R HN 0.557 nan 8.270 nan 0.000 0.455 249 L N 3.297 124.501 121.223 -0.032 0.000 2.372 249 L HA 0.263 4.603 4.340 0.000 0.000 0.274 249 L C -0.466 176.408 176.870 0.006 0.000 0.988 249 L CA -0.914 53.904 54.840 -0.038 0.000 0.833 249 L CB 1.720 43.699 42.059 -0.134 0.000 1.236 249 L HN 0.580 nan 8.230 nan 0.000 0.410 250 H N 3.897 122.943 119.070 -0.041 0.000 2.668 250 H HA 0.414 4.970 4.556 0.000 0.000 0.303 250 H C -1.150 174.162 175.328 -0.027 0.000 1.074 250 H CA -0.104 55.925 56.048 -0.033 0.000 1.406 250 H CB 1.022 30.771 29.762 -0.022 0.000 1.442 250 H HN 0.359 nan 8.280 nan 0.000 0.482 251 L N 5.785 126.716 121.223 -0.487 0.000 2.295 251 L HA 0.218 4.558 4.340 0.000 0.000 0.281 251 L C -0.671 175.952 176.870 -0.412 0.000 1.018 251 L CA -0.374 54.273 54.840 -0.323 0.000 0.841 251 L CB 1.065 43.012 42.059 -0.187 0.000 1.218 251 L HN 0.717 nan 8.230 nan 0.000 0.424 252 D N 4.151 124.404 120.400 -0.246 0.000 2.352 252 D HA 0.461 5.101 4.640 0.000 0.000 0.245 252 D C -0.111 176.145 176.300 -0.073 0.000 1.224 252 D CA 0.221 54.145 54.000 -0.126 0.000 0.879 252 D CB 1.452 42.259 40.800 0.011 0.000 1.057 252 D HN 0.514 nan 8.370 nan 0.000 0.491 253 A N 1.667 124.442 122.820 -0.075 0.000 2.330 253 A HA 0.816 5.136 4.320 0.000 0.000 0.329 253 A C -0.351 177.221 177.584 -0.020 0.000 1.135 253 A CA -0.671 51.344 52.037 -0.037 0.000 0.817 253 A CB 1.427 20.407 19.000 -0.034 0.000 1.269 253 A HN 0.499 nan 8.150 nan 0.000 0.469 254 A N -0.037 122.779 122.820 -0.007 0.000 2.306 254 A HA 0.895 5.215 4.320 0.000 0.000 0.330 254 A C 0.567 178.153 177.584 0.003 0.000 1.146 254 A CA 0.180 52.211 52.037 -0.009 0.000 0.827 254 A CB 0.509 19.509 19.000 -0.001 0.000 1.178 254 A HN 2.856 nan 8.150 nan 0.000 0.490 255 G N -0.123 108.674 108.800 -0.006 0.000 2.612 255 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 255 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 255 G C -0.077 174.821 174.900 -0.004 0.000 1.274 255 G CA -0.144 44.958 45.100 0.002 0.000 0.849 255 G HN 2.195 nan 8.290 nan 0.000 0.595 256 T N -0.889 113.661 114.554 -0.007 0.000 2.834 256 T HA 0.611 4.961 4.350 0.000 0.000 0.298 256 T C 1.753 176.475 174.700 0.038 0.000 0.966 256 T CA 0.730 62.822 62.100 -0.013 0.000 1.141 256 T CB 1.495 70.347 68.868 -0.027 0.000 0.905 256 T HN 2.211 nan 8.240 nan 0.000 0.535 257 A N 3.476 126.330 122.820 0.057 0.000 1.940 257 A HA -0.155 4.165 4.320 0.000 0.000 0.219 257 A C 2.176 179.850 177.584 0.150 0.000 1.176 257 A CA 1.781 53.919 52.037 0.168 0.000 0.631 257 A CB -0.872 18.231 19.000 0.171 0.000 0.814 257 A HN 1.058 nan 8.150 nan 0.000 0.446 258 D N 0.726 121.153 120.400 0.046 0.000 2.133 258 D HA -0.238 4.403 4.640 0.000 0.000 0.192 258 D C 2.014 178.342 176.300 0.047 0.000 1.001 258 D CA 2.508 56.512 54.000 0.006 0.000 0.844 258 D CB -0.378 40.410 40.800 -0.020 0.000 0.944 258 D HN 0.531 nan 8.370 nan 0.000 0.447 259 S N 0.073 115.799 115.700 0.043 0.000 2.414 259 S HA -0.028 4.442 4.470 0.000 0.000 0.227 259 S C 2.597 177.226 174.600 0.048 0.000 1.022 259 S CA 0.241 58.461 58.200 0.034 0.000 0.958 259 S CB -0.665 62.548 63.200 0.022 0.000 0.797 259 S HN 0.341 nan 8.310 nan 0.000 0.493 260 L N 0.938 122.227 121.223 0.111 0.000 2.042 260 L HA -0.130 4.210 4.340 0.000 0.000 0.210 260 L C 2.869 179.812 176.870 0.123 0.000 1.076 260 L CA 2.030 56.981 54.840 0.185 0.000 0.749 260 L CB -0.766 41.494 42.059 0.335 0.000 0.893 260 L HN 0.507 nan 8.230 nan 0.000 0.432 261 H N 0.010 118.958 119.070 -0.203 0.000 2.357 261 H HA -0.178 4.379 4.556 0.000 0.000 0.301 261 H C 2.436 177.558 175.328 -0.344 0.000 1.082 261 H CA 1.694 57.307 56.048 -0.726 0.000 1.342 261 H CB 0.056 29.349 29.762 -0.781 0.000 1.389 261 H HN 0.066 nan 8.280 nan 0.000 0.511 262 R N 0.148 120.543 120.500 -0.175 0.000 2.105 262 R HA -0.158 4.182 4.340 0.000 0.000 0.239 262 R C 2.562 178.761 176.300 -0.168 0.000 1.135 262 R CA 1.662 57.661 56.100 -0.168 0.000 0.967 262 R CB -0.150 30.122 30.300 -0.048 0.000 0.861 262 R HN 0.338 nan 8.270 nan 0.000 0.442 263 R N -0.161 120.276 120.500 -0.105 0.000 2.062 263 R HA -0.080 4.260 4.340 0.000 0.000 0.231 263 R C 2.171 178.420 176.300 -0.086 0.000 1.136 263 R CA 1.579 57.640 56.100 -0.064 0.000 0.948 263 R CB -0.375 29.921 30.300 -0.007 0.000 0.845 263 R HN 0.279 nan 8.270 nan 0.000 0.430 264 A N 0.150 122.913 122.820 -0.095 0.000 1.948 264 A HA -0.139 4.181 4.320 0.000 0.000 0.220 264 A C 2.263 179.752 177.584 -0.159 0.000 1.177 264 A CA 1.778 53.769 52.037 -0.076 0.000 0.636 264 A CB -0.593 18.403 19.000 -0.006 0.000 0.815 264 A HN 0.268 nan 8.150 nan 0.000 0.449 265 V N 0.250 119.981 119.914 -0.305 0.000 2.323 265 V HA -0.173 3.947 4.120 0.000 0.000 0.244 265 V C 2.045 178.040 176.094 -0.166 0.000 1.041 265 V CA 2.147 64.272 62.300 -0.292 0.000 1.025 265 V CB -0.655 30.884 31.823 -0.474 0.000 0.656 265 V HN 0.492 nan 8.190 nan 0.000 0.451 266 D N 0.518 120.832 120.400 -0.144 0.000 2.263 266 D HA -0.076 4.564 4.640 0.000 0.000 0.208 266 D C 1.921 178.181 176.300 -0.066 0.000 0.971 266 D CA 1.371 55.317 54.000 -0.090 0.000 0.867 266 D CB -0.095 40.660 40.800 -0.074 0.000 0.929 266 D HN 0.456 nan 8.370 nan 0.000 0.492 267 A N 0.084 122.864 122.820 -0.066 0.000 2.235 267 A HA 0.348 4.668 4.320 0.000 0.000 0.208 267 A C 1.540 179.101 177.584 -0.039 0.000 1.172 267 A CA 0.791 52.803 52.037 -0.042 0.000 0.786 267 A CB -0.440 18.543 19.000 -0.029 0.000 0.804 267 A HN 0.193 nan 8.150 nan 0.000 0.479 268 G N -1.003 107.764 108.800 -0.055 0.000 2.350 268 G HA2 0.113 4.073 3.960 0.000 0.000 0.298 268 G HA3 0.113 4.073 3.960 0.000 0.000 0.298 268 G C 0.278 175.157 174.900 -0.035 0.000 1.037 268 G CA 0.555 45.627 45.100 -0.047 0.000 1.074 268 G HN 1.490 nan 8.290 nan 0.000 0.511 269 A N 0.297 123.092 122.820 -0.041 0.000 2.269 269 A HA 0.882 5.203 4.320 0.000 0.000 0.327 269 A C 0.751 178.329 177.584 -0.010 0.000 1.112 269 A CA -0.769 51.259 52.037 -0.015 0.000 0.865 269 A CB 0.839 19.843 19.000 0.006 0.000 1.227 269 A HN 0.397 nan 8.150 nan 0.000 0.498 270 R N 1.014 121.522 120.500 0.014 0.000 2.308 270 R HA 0.334 4.674 4.340 0.000 0.000 0.325 270 R C -0.794 175.539 176.300 0.056 0.000 1.161 270 R CA 0.087 56.201 56.100 0.023 0.000 1.022 270 R CB -0.243 30.069 30.300 0.020 0.000 1.091 270 R HN 0.664 nan 8.270 nan 0.000 0.497 271 V N 1.259 121.206 119.914 0.055 0.000 2.448 271 V HA 0.225 4.345 4.120 0.000 0.000 0.295 271 V C 0.922 177.083 176.094 0.110 0.000 1.025 271 V CA -0.946 61.425 62.300 0.119 0.000 0.859 271 V CB 1.799 33.672 31.823 0.082 0.000 0.988 271 V HN 0.602 nan 8.190 nan 0.000 0.431 272 D N 3.006 123.486 120.400 0.133 0.000 2.411 272 D HA 0.272 4.912 4.640 0.000 0.000 0.226 272 D C 0.726 177.080 176.300 0.089 0.000 0.988 272 D CA 1.380 55.439 54.000 0.098 0.000 0.938 272 D CB -0.122 40.736 40.800 0.096 0.000 0.883 272 D HN 1.647 nan 8.370 nan 0.000 0.525 273 G N -0.646 108.220 108.800 0.110 0.000 2.347 273 G HA2 0.085 4.045 3.960 0.000 0.000 0.477 273 G HA3 0.085 4.045 3.960 0.000 0.000 0.477 273 G C -3.039 171.881 174.900 0.033 0.000 1.349 273 G CA -0.674 44.470 45.100 0.074 0.000 1.000 273 G HN 0.067 nan 8.290 nan 0.000 0.605 274 P HA 0.306 nan 4.420 nan 0.000 0.271 274 P C -2.589 174.533 177.300 -0.297 0.000 1.238 274 P CA -0.718 62.040 63.100 -0.571 0.000 0.794 274 P CB -0.605 30.846 31.700 -0.415 0.000 0.959 275 P HA 0.047 nan 4.420 nan 0.000 0.268 275 P C -0.525 176.749 177.300 -0.043 0.000 1.204 275 P CA 0.212 63.307 63.100 -0.008 0.000 0.768 275 P CB 0.303 32.025 31.700 0.037 0.000 0.842 276 V N 4.615 124.523 119.914 -0.010 0.000 2.409 276 V HA 0.352 4.472 4.120 0.000 0.000 0.291 276 V C 0.066 176.103 176.094 -0.094 0.000 1.020 276 V CA -1.086 61.183 62.300 -0.052 0.000 0.848 276 V CB 1.088 32.886 31.823 -0.042 0.000 0.990 276 V HN 0.414 nan 8.190 nan 0.000 0.430 277 R N 5.808 126.243 120.500 -0.108 0.000 2.449 277 R HA 0.261 4.601 4.340 0.000 0.000 0.296 277 R C -0.162 175.995 176.300 -0.240 0.000 1.047 277 R CA -0.339 55.670 56.100 -0.151 0.000 1.018 277 R CB 0.386 30.621 30.300 -0.108 0.000 0.962 277 R HN 0.698 nan 8.270 nan 0.000 0.428 278 R N 4.173 124.422 120.500 -0.418 0.000 2.549 278 R HA 0.248 4.588 4.340 0.000 0.000 0.259 278 R C -1.499 174.460 176.300 -0.569 0.000 1.095 278 R CA -2.245 53.424 56.100 -0.719 0.000 1.148 278 R CB -0.130 29.227 30.300 -1.572 0.000 1.181 278 R HN 0.460 nan 8.270 nan 0.000 0.571 279 P HA -0.040 nan 4.420 nan 0.000 0.217 279 P C 0.325 177.610 177.300 -0.026 0.000 1.154 279 P CA 0.830 63.846 63.100 -0.139 0.000 0.841 279 P CB -0.140 31.585 31.700 0.042 0.000 0.788 280 W N 0.193 121.513 121.300 0.032 0.000 2.888 280 W HA 0.520 5.180 4.660 0.000 0.000 0.412 280 W C 0.530 177.079 176.519 0.051 0.000 0.916 280 W CA -0.404 56.964 57.345 0.038 0.000 2.070 280 W CB -1.571 27.907 29.460 0.030 0.000 0.838 280 W HN 0.043 nan 8.180 nan 0.000 0.717 281 G N 2.200 110.997 108.800 -0.004 0.000 2.386 281 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 281 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 281 G C 0.118 175.012 174.900 -0.009 0.000 0.979 281 G CA -0.151 44.954 45.100 0.009 0.000 1.193 281 G HN 0.577 nan 8.290 nan 0.000 0.508 282 R N -0.682 119.708 120.500 -0.184 0.000 2.566 282 R HA 0.461 4.801 4.340 0.000 0.000 0.271 282 R C -0.832 175.357 176.300 -0.184 0.000 1.071 282 R CA -0.651 55.383 56.100 -0.109 0.000 0.915 282 R CB 1.881 32.208 30.300 0.045 0.000 1.228 282 R HN 0.251 nan 8.270 nan 0.000 0.449 283 S N 2.168 117.820 115.700 -0.080 0.000 2.475 283 S HA 0.509 4.979 4.470 0.000 0.000 0.298 283 S C -0.425 174.171 174.600 -0.007 0.000 1.119 283 S CA -0.943 57.218 58.200 -0.065 0.000 1.085 283 S CB 1.918 65.095 63.200 -0.040 0.000 1.028 283 S HN 0.610 nan 8.310 nan 0.000 0.489 284 E N 1.166 121.372 120.200 0.011 0.000 2.458 284 E HA 0.758 5.109 4.350 0.000 0.000 0.278 284 E C -1.405 175.276 176.600 0.135 0.000 1.004 284 E CA -1.094 55.312 56.400 0.010 0.000 0.823 284 E CB 1.463 31.148 29.700 -0.025 0.000 1.396 284 E HN 0.548 nan 8.360 nan 0.000 0.463 285 F N -2.010 117.956 119.950 0.026 0.000 2.711 285 F HA 0.747 5.274 4.527 0.000 0.000 0.313 285 F C -1.717 174.114 175.800 0.051 0.000 1.141 285 F CA -1.161 56.863 58.000 0.040 0.000 0.941 285 F CB 1.199 40.244 39.000 0.076 0.000 1.349 285 F HN 0.243 nan 8.300 nan 0.000 0.464 286 V N 2.227 122.288 119.914 0.244 0.000 2.680 286 V HA 0.530 4.650 4.120 0.000 0.000 0.309 286 V C -0.587 175.631 176.094 0.208 0.000 1.052 286 V CA -0.736 61.635 62.300 0.118 0.000 0.908 286 V CB 2.030 33.902 31.823 0.082 0.000 1.001 286 V HN 0.699 nan 8.190 nan 0.000 0.431 287 I N 3.207 123.858 120.570 0.135 0.000 2.355 287 I HA 0.397 4.567 4.170 0.000 0.000 0.288 287 I C 0.136 176.292 176.117 0.065 0.000 0.999 287 I CA 0.002 61.381 61.300 0.132 0.000 1.163 287 I CB 2.017 40.103 38.000 0.142 0.000 1.316 287 I HN 0.614 nan 8.210 nan 0.000 0.454 288 T N 6.644 121.230 114.554 0.054 0.000 2.837 288 T HA 0.527 4.877 4.350 0.000 0.000 0.285 288 T C -0.002 174.704 174.700 0.011 0.000 0.984 288 T CA -0.615 61.501 62.100 0.026 0.000 1.049 288 T CB 1.068 69.946 68.868 0.017 0.000 0.947 288 T HN 0.260 nan 8.240 nan 0.000 0.472 289 L N 4.263 125.482 121.223 -0.007 0.000 2.334 289 L HA 0.272 4.612 4.340 0.000 0.000 0.277 289 L C -1.312 175.515 176.870 -0.070 0.000 1.075 289 L CA -2.402 52.424 54.840 -0.023 0.000 0.804 289 L CB 1.387 43.447 42.059 0.001 0.000 1.174 289 L HN 0.398 nan 8.230 nan 0.000 0.438 290 P HA -0.210 nan 4.420 nan 0.000 0.218 290 P C 0.788 178.028 177.300 -0.100 0.000 1.150 290 P CA 1.255 64.321 63.100 -0.057 0.000 0.841 290 P CB 0.326 32.006 31.700 -0.034 0.000 0.784 291 E N -2.135 117.967 120.200 -0.163 0.000 2.208 291 E HA 0.096 4.446 4.350 0.000 0.000 0.193 291 E C 1.732 178.118 176.600 -0.356 0.000 0.988 291 E CA 1.348 57.595 56.400 -0.255 0.000 0.828 291 E CB -0.553 28.952 29.700 -0.325 0.000 0.763 291 E HN 0.322 nan 8.360 nan 0.000 0.478 292 G N -0.696 107.887 108.800 -0.363 0.000 3.134 292 G HA2 -0.168 3.792 3.960 0.000 0.000 0.195 292 G HA3 -0.168 3.792 3.960 0.000 0.000 0.195 292 G C -0.353 174.440 174.900 -0.179 0.000 1.054 292 G CA -0.403 44.544 45.100 -0.255 0.000 0.828 292 G HN 0.205 nan 8.290 nan 0.000 0.462 293 H N 2.692 121.740 119.070 -0.036 0.000 3.167 293 H HA 0.270 4.826 4.556 0.000 0.000 0.306 293 H C 0.167 175.463 175.328 -0.052 0.000 0.965 293 H CA 0.836 56.850 56.048 -0.056 0.000 1.408 293 H CB 0.245 29.950 29.762 -0.095 0.000 1.406 293 H HN 0.550 nan 8.280 nan 0.000 0.576 294 E N 3.910 124.155 120.200 0.075 0.000 2.133 294 E HA 0.322 4.673 4.350 0.000 0.000 0.274 294 E C -0.087 176.513 176.600 0.000 0.000 0.930 294 E CA -0.624 55.796 56.400 0.033 0.000 0.770 294 E CB 1.733 31.454 29.700 0.035 0.000 1.104 294 E HN 0.415 nan 8.360 nan 0.000 0.403 295 L N 3.309 124.520 121.223 -0.019 0.000 2.335 295 L HA 0.208 4.548 4.340 0.000 0.000 0.268 295 L C 0.609 177.425 176.870 -0.090 0.000 1.037 295 L CA -0.679 54.122 54.840 -0.065 0.000 0.895 295 L CB 0.877 42.887 42.059 -0.082 0.000 1.266 295 L HN 0.522 nan 8.230 nan 0.000 0.439 296 T N 0.689 115.190 114.554 -0.089 0.000 2.901 296 T HA 0.345 4.695 4.350 0.000 0.000 0.301 296 T C -0.051 174.448 174.700 -0.337 0.000 1.012 296 T CA -0.324 61.687 62.100 -0.148 0.000 1.135 296 T CB 1.116 69.985 68.868 0.002 0.000 0.936 296 T HN 0.190 nan 8.240 nan 0.000 0.539 297 V N 5.395 124.949 119.914 -0.600 0.000 2.284 297 V HA 0.421 4.541 4.120 0.000 0.000 0.274 297 V C 0.573 176.348 176.094 -0.532 0.000 1.023 297 V CA -0.805 61.075 62.300 -0.700 0.000 0.808 297 V CB 0.603 31.748 31.823 -1.129 0.000 1.035 297 V HN 1.116 nan 8.190 nan 0.000 0.445 298 S N 4.450 119.949 115.700 -0.335 0.000 2.554 298 S HA 0.876 5.346 4.470 0.000 0.000 0.278 298 S C -0.163 174.398 174.600 -0.065 0.000 1.242 298 S CA 0.177 58.313 58.200 -0.107 0.000 1.051 298 S CB 1.647 64.912 63.200 0.108 0.000 0.986 298 S HN 1.197 nan 8.310 nan 0.000 0.502 299 A N 4.093 126.909 122.820 -0.006 0.000 2.539 299 A HA 0.816 5.137 4.320 0.000 0.000 0.296 299 A C -2.180 175.410 177.584 0.010 0.000 1.073 299 A CA -1.769 50.268 52.037 0.000 0.000 0.700 299 A CB 1.116 20.121 19.000 0.008 0.000 1.296 299 A HN 0.612 nan 8.150 nan 0.000 0.405 300 P HA -0.045 nan 4.420 nan 0.000 0.218 300 P C 0.488 177.777 177.300 -0.017 0.000 1.148 300 P CA 2.292 65.398 63.100 0.010 0.000 0.822 300 P CB -0.262 31.425 31.700 -0.021 0.000 0.784 301 V N 0.000 119.869 119.914 -0.074 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 301 V CB 0.000 31.615 31.823 -0.346 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556