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 2pfk_1_C DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE IE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.014 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 nan 32.600 nan 0.000 1.302 1 I N 2.428 122.993 120.570 -0.009 0.000 2.315 1 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 1 I C 0.634 176.755 176.117 0.006 0.000 1.006 1 I CA -0.129 61.172 61.300 0.001 0.000 1.265 1 I CB 1.482 39.482 38.000 0.001 0.000 1.387 1 I HN 0.919 nan 8.210 nan 0.000 0.475 2 K N 4.124 124.531 120.400 0.013 0.000 2.403 2 K HA 0.200 4.520 4.320 -0.000 0.000 0.199 2 K C 0.516 177.126 176.600 0.015 0.000 1.199 2 K CA 0.238 56.532 56.287 0.012 0.000 0.924 2 K CB 0.881 33.387 32.500 0.011 0.000 1.137 2 K HN 0.523 nan 8.250 nan 0.000 0.510 3 K N 1.201 121.615 120.400 0.024 0.000 2.471 3 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 3 K C -1.205 175.415 176.600 0.033 0.000 0.938 3 K CA -0.696 55.605 56.287 0.024 0.000 0.796 3 K CB 1.389 33.904 32.500 0.025 0.000 1.161 3 K HN 0.273 nan 8.250 nan 0.000 0.425 4 I N -0.239 120.344 120.570 0.021 0.000 2.693 4 I HA 0.745 4.915 4.170 -0.000 0.000 0.303 4 I C -0.166 175.951 176.117 -0.000 0.000 1.025 4 I CA -0.807 60.505 61.300 0.020 0.000 1.086 4 I CB 2.232 40.242 38.000 0.015 0.000 1.268 4 I HN 0.556 nan 8.210 nan 0.000 0.440 5 G N 3.084 111.881 108.800 -0.005 0.000 2.448 5 G HA2 0.620 4.580 3.960 -0.000 0.000 0.324 5 G HA3 0.620 4.580 3.960 -0.000 0.000 0.324 5 G C -1.617 173.254 174.900 -0.048 0.000 1.203 5 G CA -0.781 44.295 45.100 -0.039 0.000 0.954 5 G HN 0.654 nan 8.290 nan 0.000 0.480 6 V N 2.732 122.595 119.914 -0.084 0.000 2.638 6 V HA 0.808 4.928 4.120 -0.000 0.000 0.306 6 V C -0.965 175.034 176.094 -0.158 0.000 1.052 6 V CA -0.643 61.600 62.300 -0.095 0.000 0.885 6 V CB 1.488 33.269 31.823 -0.069 0.000 0.999 6 V HN 1.036 nan 8.190 nan 0.000 0.424 7 L N 3.977 125.102 121.223 -0.165 0.000 2.415 7 L HA 1.027 5.367 4.340 -0.000 0.000 0.256 7 L C -0.432 176.320 176.870 -0.197 0.000 1.010 7 L CA -0.319 54.388 54.840 -0.222 0.000 0.826 7 L CB 2.305 44.192 42.059 -0.286 0.000 1.405 7 L HN 0.696 nan 8.230 nan 0.000 0.410 8 T N -1.295 113.136 114.554 -0.206 0.000 2.812 8 T HA 0.778 5.128 4.350 -0.000 0.000 0.282 8 T C -0.402 174.197 174.700 -0.168 0.000 0.990 8 T CA -0.431 61.581 62.100 -0.146 0.000 0.960 8 T CB 1.251 70.057 68.868 -0.103 0.000 0.948 8 T HN 0.913 nan 8.240 nan 0.000 0.438 9 S N 1.938 117.556 115.700 -0.137 0.000 2.548 9 S HA 0.893 5.363 4.470 -0.000 0.000 0.286 9 S C 0.321 174.905 174.600 -0.027 0.000 1.098 9 S CA 0.660 58.788 58.200 -0.121 0.000 0.930 9 S CB 0.872 63.931 63.200 -0.234 0.000 1.070 9 S HN 2.136 nan 8.310 nan 0.000 0.480 10 G N 1.845 110.647 108.800 0.003 0.000 2.582 10 G HA2 0.182 4.142 3.960 -0.000 0.000 0.222 10 G HA3 0.182 4.142 3.960 -0.000 0.000 0.222 10 G C 0.158 175.076 174.900 0.030 0.000 1.311 10 G CA -0.342 44.774 45.100 0.028 0.000 0.915 10 G HN 1.398 nan 8.290 nan 0.000 0.528 11 G N 0.530 109.355 108.800 0.043 0.000 2.398 11 G HA2 0.519 4.479 3.960 -0.000 0.000 0.246 11 G HA3 0.519 4.479 3.960 -0.000 0.000 0.246 11 G C 0.410 175.339 174.900 0.048 0.000 1.289 11 G CA 0.908 46.041 45.100 0.054 0.000 0.869 11 G HN 1.207 nan 8.290 nan 0.000 0.543 12 D N 0.636 121.066 120.400 0.049 0.000 2.423 12 D HA 0.392 5.032 4.640 -0.000 0.000 0.238 12 D C 0.022 176.356 176.300 0.057 0.000 1.142 12 D CA 0.173 54.201 54.000 0.047 0.000 0.884 12 D CB 1.450 42.276 40.800 0.044 0.000 1.199 12 D HN 0.532 nan 8.370 nan 0.000 0.438 13 A N 2.165 125.021 122.820 0.060 0.000 2.449 13 A HA 0.603 4.923 4.320 -0.000 0.000 0.302 13 A C -2.838 174.790 177.584 0.074 0.000 1.048 13 A CA -1.648 50.431 52.037 0.069 0.000 0.708 13 A CB 1.705 20.755 19.000 0.083 0.000 1.274 13 A HN 0.450 nan 8.150 nan 0.000 0.410 14 P HA 0.382 nan 4.420 nan 0.000 0.267 14 P C 0.968 178.322 177.300 0.091 0.000 1.209 14 P CA 1.598 64.742 63.100 0.073 0.000 0.763 14 P CB 0.881 32.617 31.700 0.060 0.000 0.816 15 G N 2.714 111.567 108.800 0.089 0.000 2.284 15 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.201 15 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.201 15 G C 1.060 176.016 174.900 0.094 0.000 0.998 15 G CA 0.195 45.353 45.100 0.095 0.000 0.651 15 G HN 0.415 nan 8.290 nan 0.000 0.489 16 M N 0.528 120.182 119.600 0.090 0.000 2.149 16 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 16 M C 2.364 178.722 176.300 0.098 0.000 1.064 16 M CA 1.910 57.258 55.300 0.080 0.000 1.102 16 M CB -0.361 32.274 32.600 0.058 0.000 1.369 16 M HN 0.274 nan 8.290 nan 0.000 0.408 17 N N 0.582 119.358 118.700 0.127 0.000 2.166 17 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 17 N C 1.625 177.224 175.510 0.148 0.000 1.019 17 N CA 1.672 54.837 53.050 0.192 0.000 0.856 17 N CB -0.356 38.250 38.487 0.200 0.000 0.993 17 N HN 0.342 nan 8.380 nan 0.000 0.426 18 A N 0.362 123.243 122.820 0.101 0.000 2.014 18 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 18 A C 2.251 179.881 177.584 0.077 0.000 1.163 18 A CA 1.539 53.622 52.037 0.077 0.000 0.652 18 A CB -0.465 18.570 19.000 0.059 0.000 0.808 18 A HN 0.304 nan 8.150 nan 0.000 0.449 19 A N 0.243 123.112 122.820 0.083 0.000 1.872 19 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 19 A C 2.047 179.676 177.584 0.075 0.000 1.187 19 A CA 1.261 53.343 52.037 0.075 0.000 0.614 19 A CB -0.567 18.478 19.000 0.075 0.000 0.826 19 A HN 0.446 nan 8.150 nan 0.000 0.442 20 I N -0.496 120.129 120.570 0.092 0.000 2.194 20 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 20 I C 2.724 178.916 176.117 0.126 0.000 1.093 20 I CA 1.953 63.316 61.300 0.104 0.000 1.355 20 I CB -0.345 37.748 38.000 0.154 0.000 1.046 20 I HN 0.413 nan 8.210 nan 0.000 0.413 21 R N 1.287 121.866 120.500 0.131 0.000 2.075 21 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 21 R C 2.350 178.687 176.300 0.062 0.000 1.126 21 R CA 1.645 57.800 56.100 0.091 0.000 0.963 21 R CB -0.598 29.743 30.300 0.068 0.000 0.858 21 R HN 0.384 nan 8.270 nan 0.000 0.435 22 G N 0.523 109.357 108.800 0.058 0.000 2.446 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 22 G C 1.433 176.360 174.900 0.046 0.000 1.168 22 G CA 0.982 46.110 45.100 0.047 0.000 0.771 22 G HN 0.220 nan 8.290 nan 0.000 0.551 23 V N 0.433 120.376 119.914 0.049 0.000 2.255 23 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 23 V C 3.057 179.172 176.094 0.036 0.000 1.051 23 V CA 1.713 64.037 62.300 0.039 0.000 1.018 23 V CB -0.601 31.243 31.823 0.035 0.000 0.641 23 V HN 0.246 nan 8.190 nan 0.000 0.445 24 V N -0.399 119.543 119.914 0.046 0.000 2.343 24 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 24 V C 2.575 178.689 176.094 0.033 0.000 1.051 24 V CA 2.196 64.522 62.300 0.044 0.000 1.036 24 V CB -0.774 31.089 31.823 0.067 0.000 0.654 24 V HN 0.445 nan 8.190 nan 0.000 0.451 25 R N -0.480 120.039 120.500 0.033 0.000 2.075 25 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 25 R C 2.661 178.973 176.300 0.021 0.000 1.126 25 R CA 1.658 57.772 56.100 0.024 0.000 0.963 25 R CB -0.411 29.902 30.300 0.022 0.000 0.858 25 R HN 0.418 nan 8.270 nan 0.000 0.435 26 S N 0.351 116.066 115.700 0.024 0.000 2.355 26 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 26 S C 1.969 176.579 174.600 0.016 0.000 1.031 26 S CA 1.159 59.372 58.200 0.022 0.000 0.993 26 S CB -0.140 63.077 63.200 0.028 0.000 0.859 26 S HN 0.477 nan 8.310 nan 0.000 0.453 27 A N 1.630 124.460 122.820 0.017 0.000 1.851 27 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 27 A C 2.030 179.621 177.584 0.011 0.000 1.195 27 A CA 1.466 53.511 52.037 0.013 0.000 0.622 27 A CB -0.999 18.009 19.000 0.013 0.000 0.831 27 A HN 0.391 nan 8.150 nan 0.000 0.444 28 L N -0.235 120.996 121.223 0.013 0.000 2.043 28 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 28 L C 2.738 179.613 176.870 0.009 0.000 1.075 28 L CA 2.477 57.324 54.840 0.011 0.000 0.752 28 L CB -1.413 40.653 42.059 0.012 0.000 0.891 28 L HN 0.417 nan 8.230 nan 0.000 0.432 29 T N -1.053 113.507 114.554 0.010 0.000 2.788 29 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 29 T C 1.381 176.086 174.700 0.008 0.000 1.044 29 T CA 1.117 63.222 62.100 0.009 0.000 1.139 29 T CB -0.075 68.799 68.868 0.011 0.000 0.867 29 T HN 0.236 nan 8.240 nan 0.000 0.454 30 E N 0.166 120.371 120.200 0.008 0.000 2.445 30 E HA 0.234 4.584 4.350 -0.000 0.000 0.189 30 E C 1.394 177.997 176.600 0.004 0.000 1.069 30 E CA 0.097 56.500 56.400 0.005 0.000 0.871 30 E CB -0.347 29.355 29.700 0.004 0.000 0.991 30 E HN 0.540 nan 8.360 nan 0.000 0.481 31 G N 1.334 110.137 108.800 0.005 0.000 2.179 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 31 G C 0.380 175.283 174.900 0.005 0.000 1.010 31 G CA 0.549 45.652 45.100 0.005 0.000 0.736 31 G HN 0.253 nan 8.290 nan 0.000 0.513 32 L N -1.059 120.168 121.223 0.006 0.000 2.469 32 L HA 0.637 4.977 4.340 -0.000 0.000 0.253 32 L C 0.803 177.678 176.870 0.008 0.000 1.143 32 L CA -0.674 54.171 54.840 0.007 0.000 0.804 32 L CB 0.604 42.668 42.059 0.008 0.000 1.214 32 L HN 0.150 nan 8.230 nan 0.000 0.476 33 E N -0.183 120.022 120.200 0.008 0.000 2.191 33 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 33 E C -1.469 175.135 176.600 0.006 0.000 0.948 33 E CA -0.610 55.795 56.400 0.007 0.000 0.802 33 E CB 2.429 32.134 29.700 0.007 0.000 1.137 33 E HN 0.218 nan 8.360 nan 0.000 0.397 34 V N 3.659 123.576 119.914 0.004 0.000 2.531 34 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 34 V C -0.470 175.616 176.094 -0.015 0.000 1.034 34 V CA -0.857 61.441 62.300 -0.002 0.000 0.865 34 V CB 1.499 33.326 31.823 0.007 0.000 0.995 34 V HN 0.653 nan 8.190 nan 0.000 0.424 35 M N 3.601 123.181 119.600 -0.033 0.000 2.227 35 M HA 0.528 5.008 4.480 -0.000 0.000 0.335 35 M C 0.407 176.641 176.300 -0.111 0.000 1.053 35 M CA -0.182 55.078 55.300 -0.066 0.000 0.973 35 M CB 1.629 34.192 32.600 -0.063 0.000 1.623 35 M HN 0.791 nan 8.290 nan 0.000 0.434 36 G N 3.963 112.662 108.800 -0.167 0.000 2.322 36 G HA2 0.665 4.625 3.960 -0.000 0.000 0.309 36 G HA3 0.665 4.625 3.960 -0.000 0.000 0.309 36 G C -0.601 174.057 174.900 -0.402 0.000 1.121 36 G CA -0.470 44.472 45.100 -0.264 0.000 0.886 36 G HN 0.678 nan 8.290 nan 0.000 0.447 37 I N 2.046 122.407 120.570 -0.349 0.000 2.336 37 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 37 I C -0.546 175.378 176.117 -0.321 0.000 0.991 37 I CA -0.755 60.351 61.300 -0.323 0.000 1.227 37 I CB 1.101 38.981 38.000 -0.200 0.000 1.366 37 I HN 0.344 nan 8.210 nan 0.000 0.466 38 Y N 4.097 124.316 120.300 -0.136 0.000 2.336 38 Y HA 0.108 4.658 4.550 -0.000 0.000 0.331 38 Y C 0.824 176.639 175.900 -0.142 0.000 1.211 38 Y CA -0.691 57.329 58.100 -0.134 0.000 1.346 38 Y CB 0.249 38.654 38.460 -0.091 0.000 1.271 38 Y HN 0.619 nan 8.280 nan 0.000 0.538 39 D N 0.933 121.368 120.400 0.058 0.000 2.708 39 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 39 D C 1.061 177.299 176.300 -0.104 0.000 1.146 39 D CA 1.456 55.437 54.000 -0.032 0.000 0.662 39 D CB -1.230 39.552 40.800 -0.030 0.000 1.059 39 D HN 1.034 nan 8.370 nan 0.000 0.428 40 G N 0.025 108.727 108.800 -0.164 0.000 2.611 40 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.301 40 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.301 40 G C 0.791 175.481 174.900 -0.350 0.000 1.233 40 G CA 0.537 45.447 45.100 -0.315 0.000 0.993 40 G HN 0.297 nan 8.290 nan 0.000 0.553 41 Y N 0.176 120.355 120.300 -0.201 0.000 2.352 41 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 41 Y C 2.864 178.569 175.900 -0.325 0.000 1.136 41 Y CA 1.542 59.456 58.100 -0.309 0.000 1.227 41 Y CB -0.571 37.554 38.460 -0.557 0.000 0.991 41 Y HN 0.459 nan 8.280 nan 0.000 0.545 42 L N -0.183 120.844 121.223 -0.326 0.000 2.093 42 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 42 L C 2.357 179.039 176.870 -0.313 0.000 1.085 42 L CA 2.174 56.566 54.840 -0.745 0.000 0.755 42 L CB -0.957 40.783 42.059 -0.531 0.000 0.904 42 L HN 0.145 nan 8.230 nan 0.000 0.435 43 G N -0.715 107.994 108.800 -0.152 0.000 2.448 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 43 G C 1.508 176.388 174.900 -0.033 0.000 1.135 43 G CA 0.715 45.786 45.100 -0.049 0.000 0.784 43 G HN 0.376 nan 8.290 nan 0.000 0.543 44 L N -0.319 120.889 121.223 -0.026 0.000 2.017 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 44 L C 2.466 179.405 176.870 0.115 0.000 1.073 44 L CA 1.705 56.571 54.840 0.042 0.000 0.745 44 L CB -0.748 41.373 42.059 0.105 0.000 0.894 44 L HN 0.342 nan 8.230 nan 0.000 0.432 45 Y N 0.581 120.889 120.300 0.013 0.000 2.200 45 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 45 Y C 2.131 178.029 175.900 -0.003 0.000 1.137 45 Y CA 1.942 60.078 58.100 0.061 0.000 1.163 45 Y CB -0.077 38.440 38.460 0.095 0.000 0.988 45 Y HN 0.381 nan 8.280 nan 0.000 0.518 46 E N -0.196 119.973 120.200 -0.051 0.000 2.489 46 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 46 E C 0.023 176.573 176.600 -0.084 0.000 1.057 46 E CA 0.696 57.024 56.400 -0.119 0.000 0.866 46 E CB -0.003 29.674 29.700 -0.038 0.000 0.916 46 E HN 0.377 nan 8.360 nan 0.000 0.500 47 D N 1.468 121.832 120.400 -0.060 0.000 2.800 47 D HA -0.188 4.452 4.640 -0.000 0.000 0.232 47 D C -0.903 175.392 176.300 -0.008 0.000 1.137 47 D CA 0.558 54.535 54.000 -0.038 0.000 0.718 47 D CB -0.850 39.919 40.800 -0.052 0.000 1.084 47 D HN 0.144 nan 8.370 nan 0.000 0.432 48 R N 0.597 121.108 120.500 0.018 0.000 2.230 48 R HA 0.529 4.869 4.340 -0.000 0.000 0.337 48 R C 0.346 176.674 176.300 0.047 0.000 1.063 48 R CA -0.079 56.084 56.100 0.104 0.000 0.935 48 R CB 0.681 31.089 30.300 0.179 0.000 1.121 48 R HN 0.282 nan 8.270 nan 0.000 0.486 49 M N 0.953 120.537 119.600 -0.027 0.000 2.719 49 M HA 0.640 5.120 4.480 -0.000 0.000 0.291 49 M C -1.012 175.174 176.300 -0.190 0.000 1.264 49 M CA -1.409 53.763 55.300 -0.214 0.000 0.811 49 M CB 2.167 34.676 32.600 -0.152 0.000 1.756 49 M HN 0.174 nan 8.290 nan 0.000 0.464 50 V N 0.941 120.696 119.914 -0.265 0.000 2.932 50 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 50 V C -1.693 174.351 176.094 -0.084 0.000 1.147 50 V CA -0.353 61.873 62.300 -0.123 0.000 0.951 50 V CB 2.573 34.325 31.823 -0.119 0.000 1.031 50 V HN 0.962 nan 8.190 nan 0.000 0.426 51 Q N 4.880 124.667 119.800 -0.022 0.000 2.267 51 Q HA 0.617 4.957 4.340 -0.000 0.000 0.255 51 Q C -1.597 174.411 176.000 0.013 0.000 0.923 51 Q CA -0.207 55.590 55.803 -0.010 0.000 0.925 51 Q CB 1.464 30.201 28.738 -0.000 0.000 1.195 51 Q HN 0.763 nan 8.270 nan 0.000 0.417 52 L N 4.382 125.617 121.223 0.019 0.000 2.295 52 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 52 L C -0.464 176.427 176.870 0.035 0.000 1.035 52 L CA -0.848 54.022 54.840 0.051 0.000 0.806 52 L CB 1.128 43.235 42.059 0.080 0.000 1.214 52 L HN 0.866 nan 8.230 nan 0.000 0.426 53 D N 1.351 121.768 120.400 0.028 0.000 2.621 53 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 53 D C 0.860 177.167 176.300 0.011 0.000 1.122 53 D CA -0.802 53.208 54.000 0.016 0.000 1.096 53 D CB 0.840 41.645 40.800 0.009 0.000 1.282 53 D HN 0.081 nan 8.370 nan 0.000 0.619 54 R N -1.087 119.416 120.500 0.005 0.000 2.103 54 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 54 R C 2.333 178.624 176.300 -0.015 0.000 1.142 54 R CA 2.234 58.333 56.100 -0.001 0.000 0.960 54 R CB -1.368 28.931 30.300 -0.002 0.000 0.858 54 R HN 0.733 nan 8.270 nan 0.000 0.439 55 Y N 0.943 121.232 120.300 -0.018 0.000 2.242 55 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 55 Y C 2.756 178.621 175.900 -0.059 0.000 1.137 55 Y CA 1.756 59.837 58.100 -0.032 0.000 1.181 55 Y CB -1.151 37.296 38.460 -0.023 0.000 0.989 55 Y HN 0.401 nan 8.280 nan 0.000 0.527 56 S N 0.254 115.921 115.700 -0.055 0.000 2.419 56 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 56 S C 1.573 176.032 174.600 -0.234 0.000 1.019 56 S CA 1.748 59.885 58.200 -0.105 0.000 0.982 56 S CB -1.196 61.992 63.200 -0.021 0.000 0.789 56 S HN 1.343 nan 8.310 nan 0.000 0.490 57 V N -0.024 119.800 119.914 -0.149 0.000 3.427 57 V HA 0.305 4.425 4.120 -0.000 0.000 0.305 57 V C 2.066 178.099 176.094 -0.102 0.000 1.412 57 V CA 0.358 62.565 62.300 -0.156 0.000 1.086 57 V CB -0.571 31.242 31.823 -0.016 0.000 0.964 57 V HN 0.542 nan 8.190 nan 0.000 0.439 58 S N 1.889 117.535 115.700 -0.089 0.000 2.374 58 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 58 S C 1.231 175.797 174.600 -0.057 0.000 1.037 58 S CA 1.816 59.981 58.200 -0.058 0.000 1.024 58 S CB -0.641 62.530 63.200 -0.050 0.000 0.861 58 S HN 0.907 nan 8.310 nan 0.000 0.456 59 D N -0.495 119.858 120.400 -0.078 0.000 2.943 59 D HA 0.231 4.871 4.640 -0.000 0.000 0.347 59 D C 0.446 176.708 176.300 -0.063 0.000 1.305 59 D CA -0.429 53.536 54.000 -0.057 0.000 0.870 59 D CB 0.415 41.186 40.800 -0.048 0.000 1.081 59 D HN 0.272 nan 8.370 nan 0.000 0.492 60 M N 0.288 119.854 119.600 -0.057 0.000 2.421 60 M HA 0.192 4.672 4.480 -0.000 0.000 0.258 60 M C 1.969 178.275 176.300 0.011 0.000 1.122 60 M CA -0.236 55.043 55.300 -0.036 0.000 1.078 60 M CB 0.088 32.655 32.600 -0.055 0.000 1.380 60 M HN 0.247 nan 8.290 nan 0.000 0.499 61 I N 2.606 123.181 120.570 0.008 0.000 2.208 61 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 61 I C 1.748 177.880 176.117 0.024 0.000 1.097 61 I CA 1.693 63.005 61.300 0.020 0.000 1.363 61 I CB 0.030 38.037 38.000 0.011 0.000 1.051 61 I HN 0.393 nan 8.210 nan 0.000 0.413 62 N N 0.593 119.303 118.700 0.016 0.000 2.322 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.194 62 N C 0.628 176.152 175.510 0.024 0.000 1.126 62 N CA -0.059 53.002 53.050 0.019 0.000 0.845 62 N CB -0.192 38.300 38.487 0.009 0.000 0.976 62 N HN 0.159 nan 8.380 nan 0.000 0.475 63 R N 0.552 121.069 120.500 0.029 0.000 2.265 63 R HA 0.516 4.856 4.340 -0.000 0.000 0.314 63 R C 0.472 176.807 176.300 0.057 0.000 1.053 63 R CA -0.251 55.872 56.100 0.037 0.000 0.931 63 R CB 0.694 31.012 30.300 0.030 0.000 1.024 63 R HN 0.216 nan 8.270 nan 0.000 0.457 64 G N 1.603 110.434 108.800 0.052 0.000 2.572 64 G HA2 0.461 4.421 3.960 -0.000 0.000 0.261 64 G HA3 0.461 4.421 3.960 -0.000 0.000 0.261 64 G C 0.060 175.003 174.900 0.072 0.000 1.197 64 G CA 0.041 45.176 45.100 0.058 0.000 0.870 64 G HN 0.891 nan 8.290 nan 0.000 0.548 65 G N -1.201 107.641 108.800 0.070 0.000 2.553 65 G HA2 0.185 4.145 3.960 -0.000 0.000 0.242 65 G HA3 0.185 4.145 3.960 -0.000 0.000 0.242 65 G C 0.154 175.105 174.900 0.085 0.000 1.277 65 G CA 0.680 45.823 45.100 0.071 0.000 0.910 65 G HN 1.832 nan 8.290 nan 0.000 0.576 66 T N -0.117 114.485 114.554 0.081 0.000 3.031 66 T HA 0.539 4.889 4.350 -0.000 0.000 0.305 66 T C 0.908 175.660 174.700 0.086 0.000 0.985 66 T CA 0.637 62.772 62.100 0.059 0.000 1.008 66 T CB 0.569 69.428 68.868 -0.016 0.000 1.005 66 T HN 1.669 nan 8.240 nan 0.000 0.444 67 F N 4.911 124.888 119.950 0.044 0.000 2.407 67 F HA 0.270 4.797 4.527 -0.000 0.000 0.299 67 F C 1.175 177.046 175.800 0.118 0.000 1.097 67 F CA 0.653 58.690 58.000 0.062 0.000 1.422 67 F CB -0.420 38.612 39.000 0.053 0.000 1.067 67 F HN 0.474 nan 8.300 nan 0.000 0.539 68 L N 0.586 121.575 121.223 -0.390 0.000 2.375 68 L HA 0.343 4.683 4.340 -0.000 0.000 0.215 68 L C 1.318 178.212 176.870 0.039 0.000 1.108 68 L CA 0.467 55.184 54.840 -0.205 0.000 0.830 68 L CB -1.013 40.769 42.059 -0.463 0.000 0.959 68 L HN 0.503 nan 8.230 nan 0.000 0.457 69 G N 0.009 108.792 108.800 -0.027 0.000 2.746 69 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.685 69 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.685 69 G C -0.639 174.237 174.900 -0.040 0.000 1.350 69 G CA -0.245 44.848 45.100 -0.011 0.000 0.837 69 G HN 0.182 nan 8.290 nan 0.000 0.564 70 S N -0.785 114.896 115.700 -0.031 0.000 2.564 70 S HA 1.056 5.526 4.470 -0.000 0.000 0.274 70 S C 0.119 174.707 174.600 -0.020 0.000 1.124 70 S CA 0.830 59.006 58.200 -0.040 0.000 0.869 70 S CB 1.519 64.703 63.200 -0.028 0.000 1.105 70 S HN 2.562 nan 8.310 nan 0.000 0.472 71 A N 1.585 124.396 122.820 -0.015 0.000 2.533 71 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 71 A C -0.597 177.027 177.584 0.067 0.000 1.228 71 A CA -0.459 51.591 52.037 0.021 0.000 0.689 71 A CB 0.770 19.776 19.000 0.010 0.000 1.303 71 A HN 1.501 nan 8.150 nan 0.000 0.444 72 R N -0.467 120.095 120.500 0.104 0.000 2.393 72 R HA 0.735 5.075 4.340 -0.000 0.000 0.315 72 R C -1.375 175.077 176.300 0.252 0.000 0.952 72 R CA -0.209 55.977 56.100 0.143 0.000 0.842 72 R CB 0.547 30.905 30.300 0.097 0.000 1.163 72 R HN 1.627 nan 8.270 nan 0.000 0.450 73 F N 5.855 125.835 119.950 0.050 0.000 2.946 73 F HA 0.387 4.914 4.527 -0.000 0.000 0.375 73 F C -1.986 173.855 175.800 0.069 0.000 1.320 73 F CA -2.269 55.758 58.000 0.045 0.000 1.181 73 F CB 2.376 41.407 39.000 0.051 0.000 2.051 73 F HN 0.471 nan 8.300 nan 0.000 0.622 74 P HA -0.160 nan 4.420 nan 0.000 0.226 74 P C 0.811 177.975 177.300 -0.226 0.000 1.153 74 P CA 1.147 64.204 63.100 -0.073 0.000 0.777 74 P CB 0.164 31.846 31.700 -0.030 0.000 0.794 75 E N -0.726 119.189 120.200 -0.475 0.000 2.463 75 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 75 E C 1.482 177.702 176.600 -0.633 0.000 1.045 75 E CA 0.503 56.545 56.400 -0.597 0.000 0.872 75 E CB -1.088 28.157 29.700 -0.757 0.000 0.797 75 E HN 0.323 nan 8.360 nan 0.000 0.538 76 F N 1.906 121.396 119.950 -0.768 0.000 2.748 76 F HA 0.023 4.550 4.527 0.000 0.000 0.299 76 F C 2.569 178.196 175.800 -0.288 0.000 1.154 76 F CA 0.999 58.720 58.000 -0.464 0.000 1.446 76 F CB -0.162 38.660 39.000 -0.298 0.000 1.112 76 F HN 0.017 nan 8.300 nan 0.000 0.584 77 R N 0.392 120.784 120.500 -0.181 0.000 2.189 77 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 77 R C 0.424 176.609 176.300 -0.192 0.000 1.074 77 R CA 1.226 57.237 56.100 -0.150 0.000 0.991 77 R CB -1.441 28.803 30.300 -0.095 0.000 0.883 77 R HN 0.495 nan 8.270 nan 0.000 0.457 78 D N -0.197 120.065 120.400 -0.229 0.000 2.280 78 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 78 D C 1.068 177.230 176.300 -0.230 0.000 1.129 78 D CA 0.069 53.951 54.000 -0.197 0.000 0.848 78 D CB 1.353 42.049 40.800 -0.173 0.000 1.107 78 D HN 0.549 nan 8.370 nan 0.000 0.471 79 E N 2.877 122.973 120.200 -0.174 0.000 2.333 79 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 79 E C 0.773 177.308 176.600 -0.108 0.000 1.007 79 E CA 0.870 57.176 56.400 -0.158 0.000 0.845 79 E CB -0.187 29.445 29.700 -0.113 0.000 0.766 79 E HN 0.461 nan 8.360 nan 0.000 0.507 80 N N 0.122 118.774 118.700 -0.079 0.000 2.409 80 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 80 N C 1.626 177.141 175.510 0.009 0.000 1.032 80 N CA 0.742 53.777 53.050 -0.024 0.000 0.898 80 N CB 0.077 38.557 38.487 -0.012 0.000 0.971 80 N HN 0.254 nan 8.380 nan 0.000 0.441 81 I N 1.384 121.924 120.570 -0.049 0.000 2.333 81 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 81 I C 2.310 178.466 176.117 0.066 0.000 1.106 81 I CA 0.662 61.967 61.300 0.009 0.000 1.411 81 I CB 0.096 37.961 38.000 -0.226 0.000 1.082 81 I HN -0.008 nan 8.210 nan 0.000 0.420 82 R N 0.550 120.929 120.500 -0.201 0.000 2.096 82 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 82 R C 2.338 178.608 176.300 -0.051 0.000 1.127 82 R CA 1.348 57.267 56.100 -0.303 0.000 0.968 82 R CB -0.714 29.251 30.300 -0.560 0.000 0.861 82 R HN 0.347 nan 8.270 nan 0.000 0.440 83 A N 1.263 124.074 122.820 -0.016 0.000 1.917 83 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 83 A C 2.456 180.080 177.584 0.067 0.000 1.182 83 A CA 1.840 53.895 52.037 0.030 0.000 0.633 83 A CB -0.662 18.353 19.000 0.024 0.000 0.819 83 A HN 0.125 nan 8.150 nan 0.000 0.448 84 V N -0.188 119.798 119.914 0.120 0.000 2.343 84 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 84 V C 3.026 179.177 176.094 0.096 0.000 1.051 84 V CA 1.958 64.322 62.300 0.106 0.000 1.036 84 V CB -1.498 30.403 31.823 0.129 0.000 0.654 84 V HN 0.633 nan 8.190 nan 0.000 0.451 85 A N 0.222 123.155 122.820 0.188 0.000 1.883 85 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 85 A C 2.186 179.783 177.584 0.021 0.000 1.186 85 A CA 2.180 54.324 52.037 0.178 0.000 0.624 85 A CB -0.623 18.607 19.000 0.384 0.000 0.822 85 A HN 0.508 nan 8.150 nan 0.000 0.444 86 I N -0.135 120.430 120.570 -0.009 0.000 2.226 86 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 86 I C 2.482 178.612 176.117 0.022 0.000 1.100 86 I CA 1.552 62.812 61.300 -0.066 0.000 1.374 86 I CB -0.399 37.649 38.000 0.080 0.000 1.057 86 I HN 0.414 nan 8.210 nan 0.000 0.413 87 E N 0.777 121.001 120.200 0.040 0.000 2.058 87 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 87 E C 1.886 178.498 176.600 0.020 0.000 0.997 87 E CA 1.363 57.787 56.400 0.039 0.000 0.801 87 E CB -0.326 29.389 29.700 0.025 0.000 0.746 87 E HN 0.538 nan 8.360 nan 0.000 0.450 88 N N 1.067 119.766 118.700 -0.002 0.000 2.120 88 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 88 N C 2.116 177.615 175.510 -0.019 0.000 1.024 88 N CA 0.872 53.913 53.050 -0.015 0.000 0.852 88 N CB -0.409 38.064 38.487 -0.024 0.000 1.003 88 N HN 0.160 nan 8.380 nan 0.000 0.424 89 L N 1.180 122.368 121.223 -0.058 0.000 2.012 89 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 89 L C 2.312 179.214 176.870 0.052 0.000 1.073 89 L CA 1.380 56.169 54.840 -0.083 0.000 0.748 89 L CB -0.339 41.484 42.059 -0.393 0.000 0.891 89 L HN 0.137 nan 8.230 nan 0.000 0.431 90 K N -0.035 120.434 120.400 0.115 0.000 2.057 90 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 90 K C 2.188 178.837 176.600 0.081 0.000 1.050 90 K CA 1.140 57.517 56.287 0.150 0.000 0.935 90 K CB -0.129 32.470 32.500 0.165 0.000 0.715 90 K HN 0.161 nan 8.250 nan 0.000 0.439 91 K N 0.958 121.389 120.400 0.052 0.000 2.063 91 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 91 K C 1.843 178.459 176.600 0.026 0.000 1.048 91 K CA 1.246 57.551 56.287 0.031 0.000 0.928 91 K CB 0.161 32.671 32.500 0.017 0.000 0.713 91 K HN -0.013 nan 8.250 nan 0.000 0.442 92 R N -0.818 119.696 120.500 0.024 0.000 2.275 92 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 92 R C 1.135 177.451 176.300 0.028 0.000 0.989 92 R CA 0.899 57.009 56.100 0.017 0.000 1.016 92 R CB -0.050 30.252 30.300 0.004 0.000 0.918 92 R HN 0.550 nan 8.270 nan 0.000 0.473 93 G N 1.755 110.584 108.800 0.048 0.000 2.147 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 93 G C 0.085 175.029 174.900 0.072 0.000 1.005 93 G CA -0.033 45.102 45.100 0.058 0.000 0.713 93 G HN 0.274 nan 8.290 nan 0.000 0.515 94 I N 1.079 121.700 120.570 0.085 0.000 2.452 94 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 94 I C 0.999 177.230 176.117 0.190 0.000 1.079 94 I CA -0.447 60.909 61.300 0.093 0.000 1.387 94 I CB 0.836 38.862 38.000 0.042 0.000 1.404 94 I HN 0.015 nan 8.210 nan 0.000 0.522 95 D N 5.405 125.898 120.400 0.155 0.000 2.240 95 D HA 0.172 4.812 4.640 -0.000 0.000 0.206 95 D C 0.527 176.957 176.300 0.217 0.000 0.963 95 D CA 0.622 54.725 54.000 0.173 0.000 0.863 95 D CB 0.502 41.346 40.800 0.073 0.000 0.973 95 D HN 0.575 nan 8.370 nan 0.000 0.501 96 A N -0.040 122.879 122.820 0.165 0.000 2.606 96 A HA 0.566 4.886 4.320 -0.000 0.000 0.293 96 A C -1.888 175.752 177.584 0.094 0.000 1.082 96 A CA -0.512 51.611 52.037 0.144 0.000 0.685 96 A CB 1.536 20.585 19.000 0.082 0.000 1.284 96 A HN 0.011 nan 8.150 nan 0.000 0.408 97 L N 0.504 121.779 121.223 0.087 0.000 2.354 97 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 97 L C -0.722 176.166 176.870 0.029 0.000 1.005 97 L CA -0.596 54.271 54.840 0.046 0.000 0.819 97 L CB 2.123 44.219 42.059 0.061 0.000 1.311 97 L HN 0.492 nan 8.230 nan 0.000 0.423 98 V N 3.746 123.662 119.914 0.003 0.000 2.378 98 V HA 0.495 4.615 4.120 -0.000 0.000 0.288 98 V C -0.429 175.655 176.094 -0.016 0.000 1.016 98 V CA -0.772 61.527 62.300 -0.002 0.000 0.840 98 V CB 1.763 33.585 31.823 -0.001 0.000 0.994 98 V HN 0.422 nan 8.190 nan 0.000 0.431 99 V N 6.831 126.746 119.914 0.002 0.000 2.394 99 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 99 V C -0.144 175.977 176.094 0.044 0.000 1.031 99 V CA -0.358 61.939 62.300 -0.005 0.000 0.881 99 V CB 1.644 33.495 31.823 0.046 0.000 0.982 99 V HN 0.692 nan 8.190 nan 0.000 0.451 100 I N 4.641 125.219 120.570 0.014 0.000 2.355 100 I HA 0.848 5.018 4.170 -0.000 0.000 0.288 100 I C 0.661 176.810 176.117 0.054 0.000 0.999 100 I CA 0.234 61.569 61.300 0.059 0.000 1.163 100 I CB 1.499 39.517 38.000 0.031 0.000 1.316 100 I HN 0.842 nan 8.210 nan 0.000 0.454 101 G N 3.536 112.403 108.800 0.113 0.000 2.336 101 G HA2 0.422 4.382 3.960 -0.000 0.000 0.286 101 G HA3 0.422 4.382 3.960 -0.000 0.000 0.286 101 G C -0.533 174.375 174.900 0.014 0.000 1.269 101 G CA -0.229 44.907 45.100 0.060 0.000 0.873 101 G HN 0.761 nan 8.290 nan 0.000 0.494 102 G N -0.823 107.952 108.800 -0.041 0.000 2.631 102 G HA2 0.405 4.365 3.960 -0.000 0.000 0.271 102 G HA3 0.405 4.365 3.960 -0.000 0.000 0.271 102 G C 0.823 175.498 174.900 -0.376 0.000 1.302 102 G CA 0.975 45.993 45.100 -0.136 0.000 1.002 102 G HN 0.917 nan 8.290 nan 0.000 0.519 103 D N -1.517 118.650 120.400 -0.390 0.000 2.317 103 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 103 D C 2.085 178.270 176.300 -0.191 0.000 0.966 103 D CA 0.973 54.646 54.000 -0.546 0.000 0.876 103 D CB -0.681 39.901 40.800 -0.364 0.000 0.927 103 D HN 0.435 nan 8.370 nan 0.000 0.519 104 G N 1.062 109.814 108.800 -0.080 0.000 2.421 104 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 104 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 104 G C 1.729 176.701 174.900 0.119 0.000 1.171 104 G CA 1.697 46.815 45.100 0.030 0.000 0.775 104 G HN 0.476 nan 8.290 nan 0.000 0.543 105 S N -0.279 115.504 115.700 0.137 0.000 2.419 105 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 105 S C 2.142 177.007 174.600 0.440 0.000 1.016 105 S CA 1.220 59.602 58.200 0.303 0.000 0.974 105 S CB -0.555 62.759 63.200 0.190 0.000 0.786 105 S HN 0.344 nan 8.310 nan 0.000 0.492 106 Y N 1.103 121.498 120.300 0.157 0.000 2.497 106 Y HA 0.180 4.730 4.550 0.000 0.000 0.292 106 Y C 2.458 178.437 175.900 0.130 0.000 1.137 106 Y CA -0.090 58.093 58.100 0.138 0.000 1.285 106 Y CB -0.692 37.831 38.460 0.104 0.000 0.991 106 Y HN 0.299 nan 8.280 nan 0.000 0.556 107 M N -1.012 118.749 119.600 0.269 0.000 2.156 107 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 107 M C 2.467 178.862 176.300 0.158 0.000 1.067 107 M CA 1.351 56.753 55.300 0.170 0.000 1.131 107 M CB -1.483 31.189 32.600 0.120 0.000 1.368 107 M HN 0.295 nan 8.290 nan 0.000 0.416 108 G N -0.312 108.589 108.800 0.169 0.000 2.442 108 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 108 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 108 G C 1.530 176.574 174.900 0.239 0.000 1.141 108 G CA 1.148 46.322 45.100 0.122 0.000 0.763 108 G HN 0.553 nan 8.290 nan 0.000 0.554 109 A N -0.390 122.591 122.820 0.268 0.000 2.067 109 A HA 0.253 4.573 4.320 -0.000 0.000 0.217 109 A C 2.192 179.869 177.584 0.154 0.000 1.156 109 A CA 1.783 53.953 52.037 0.223 0.000 0.683 109 A CB -0.240 18.871 19.000 0.185 0.000 0.808 109 A HN 0.353 nan 8.150 nan 0.000 0.455 110 M N -0.069 119.614 119.600 0.138 0.000 2.064 110 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 110 M C 2.000 178.357 176.300 0.095 0.000 1.073 110 M CA 1.481 56.842 55.300 0.101 0.000 1.124 110 M CB -0.642 32.015 32.600 0.095 0.000 1.326 110 M HN 0.258 nan 8.290 nan 0.000 0.410 111 R N 0.558 121.111 120.500 0.089 0.000 2.122 111 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 111 R C 2.336 178.697 176.300 0.102 0.000 1.129 111 R CA 1.968 58.101 56.100 0.055 0.000 0.925 111 R CB -1.986 28.302 30.300 -0.021 0.000 0.850 111 R HN 0.507 nan 8.270 nan 0.000 0.431 112 L N 0.451 121.770 121.223 0.161 0.000 2.187 112 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 112 L C 2.264 179.312 176.870 0.296 0.000 1.100 112 L CA 1.473 56.460 54.840 0.245 0.000 0.765 112 L CB -0.777 41.424 42.059 0.237 0.000 0.904 112 L HN 0.231 nan 8.230 nan 0.000 0.437 113 T N -0.703 113.966 114.554 0.192 0.000 2.770 113 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 113 T C 1.768 176.525 174.700 0.095 0.000 1.039 113 T CA 1.253 63.439 62.100 0.143 0.000 1.142 113 T CB -0.075 68.852 68.868 0.099 0.000 0.868 113 T HN 0.402 nan 8.240 nan 0.000 0.435 114 E N 0.783 121.033 120.200 0.083 0.000 2.110 114 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 114 E C 1.725 178.353 176.600 0.048 0.000 0.988 114 E CA 0.819 57.249 56.400 0.050 0.000 0.804 114 E CB -0.080 29.645 29.700 0.042 0.000 0.745 114 E HN 0.326 nan 8.360 nan 0.000 0.458 115 M N -0.449 119.212 119.600 0.102 0.000 2.691 115 M HA 0.091 4.571 4.480 -0.000 0.000 0.227 115 M C 1.034 177.345 176.300 0.019 0.000 1.120 115 M CA 0.784 56.157 55.300 0.121 0.000 1.034 115 M CB 0.135 32.871 32.600 0.226 0.000 1.675 115 M HN 0.323 nan 8.290 nan 0.000 0.514 116 G N 0.961 109.712 108.800 -0.081 0.000 2.144 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 116 G C -0.352 174.225 174.900 -0.539 0.000 0.988 116 G CA -0.537 44.362 45.100 -0.335 0.000 0.659 116 G HN 0.414 nan 8.290 nan 0.000 0.522 117 F N 1.522 121.490 119.950 0.030 0.000 2.430 117 F HA 0.473 5.000 4.527 0.000 0.000 0.362 117 F C -2.030 173.791 175.800 0.036 0.000 1.103 117 F CA -3.111 54.910 58.000 0.036 0.000 1.045 117 F CB 1.911 40.944 39.000 0.055 0.000 1.276 117 F HN -0.159 nan 8.300 nan 0.000 0.444 118 P HA 0.032 nan 4.420 nan 0.000 0.261 118 P C -0.515 176.848 177.300 0.105 0.000 1.203 118 P CA 0.111 63.265 63.100 0.090 0.000 0.767 118 P CB 0.588 32.310 31.700 0.037 0.000 0.785 119 C N 5.925 125.280 119.300 0.091 0.000 2.379 119 C HA 0.548 5.008 4.460 -0.000 0.000 0.323 119 C C 0.267 175.265 174.990 0.014 0.000 1.262 119 C CA -0.519 58.542 59.018 0.071 0.000 1.581 119 C CB 0.528 28.331 27.740 0.106 0.000 2.221 119 C HN 0.462 nan 8.230 nan 0.000 0.497 120 I N 3.008 123.573 120.570 -0.009 0.000 2.378 120 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 120 I C 0.682 176.759 176.117 -0.068 0.000 0.992 120 I CA 0.205 61.471 61.300 -0.056 0.000 1.154 120 I CB 1.181 39.144 38.000 -0.061 0.000 1.315 120 I HN 0.852 nan 8.210 nan 0.000 0.448 121 G N 7.076 115.776 108.800 -0.167 0.000 2.335 121 G HA2 0.611 4.571 3.960 -0.000 0.000 0.316 121 G HA3 0.611 4.571 3.960 -0.000 0.000 0.316 121 G C -0.668 174.197 174.900 -0.059 0.000 1.129 121 G CA -0.460 44.502 45.100 -0.230 0.000 0.899 121 G HN 0.452 nan 8.290 nan 0.000 0.448 122 L N 4.343 125.645 121.223 0.131 0.000 2.296 122 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 122 L C -1.970 175.077 176.870 0.295 0.000 1.023 122 L CA -2.047 52.905 54.840 0.186 0.000 0.812 122 L CB 2.699 44.833 42.059 0.125 0.000 1.223 122 L HN 0.373 nan 8.230 nan 0.000 0.421 123 P HA 0.111 nan 4.420 nan 0.000 0.273 123 P C -0.175 177.223 177.300 0.163 0.000 1.319 123 P CA -0.011 63.231 63.100 0.237 0.000 0.885 123 P CB 0.660 32.496 31.700 0.227 0.000 1.015 124 G N 1.723 110.598 108.800 0.125 0.000 2.866 124 G HA2 0.502 4.462 3.960 -0.000 0.000 0.318 124 G HA3 0.502 4.462 3.960 -0.000 0.000 0.318 124 G C -0.914 174.035 174.900 0.081 0.000 1.336 124 G CA -0.377 44.788 45.100 0.108 0.000 1.067 124 G HN 0.494 nan 8.290 nan 0.000 0.515 125 T N 1.367 115.979 114.554 0.097 0.000 2.957 125 T HA 0.275 4.625 4.350 -0.000 0.000 0.336 125 T C 1.248 176.021 174.700 0.120 0.000 1.462 125 T CA -0.384 61.766 62.100 0.084 0.000 1.073 125 T CB 1.051 69.951 68.868 0.054 0.000 1.319 125 T HN 0.666 nan 8.240 nan 0.000 0.485 126 I N 1.206 121.836 120.570 0.100 0.000 2.761 126 I HA 0.204 4.374 4.170 -0.000 0.000 0.261 126 I C 1.487 177.712 176.117 0.179 0.000 1.198 126 I CA 1.324 62.690 61.300 0.110 0.000 1.482 126 I CB -0.280 37.741 38.000 0.035 0.000 1.100 126 I HN 0.611 nan 8.210 nan 0.000 0.445 127 D N 0.021 120.508 120.400 0.145 0.000 2.355 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.218 127 D C 1.111 177.495 176.300 0.140 0.000 1.004 127 D CA 0.272 54.362 54.000 0.150 0.000 0.880 127 D CB -0.452 40.394 40.800 0.076 0.000 0.911 127 D HN 0.410 nan 8.370 nan 0.000 0.528 128 N N -0.498 118.267 118.700 0.109 0.000 2.778 128 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 128 N C -0.979 174.481 175.510 -0.084 0.000 1.069 128 N CA 1.108 54.107 53.050 -0.086 0.000 0.831 128 N CB -1.403 36.818 38.487 -0.443 0.000 1.142 128 N HN 0.309 nan 8.380 nan 0.000 0.573 129 D N 0.593 120.981 120.400 -0.020 0.000 2.896 129 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 129 D C -0.472 175.809 176.300 -0.032 0.000 1.193 129 D CA 0.140 54.131 54.000 -0.016 0.000 0.983 129 D CB -0.264 40.560 40.800 0.039 0.000 1.074 129 D HN 0.387 nan 8.370 nan 0.000 0.496 130 I N 1.289 121.833 120.570 -0.043 0.000 2.610 130 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 130 I C 0.078 176.186 176.117 -0.015 0.000 1.163 130 I CA -0.932 60.346 61.300 -0.037 0.000 1.044 130 I CB 2.055 40.036 38.000 -0.031 0.000 1.251 130 I HN -0.256 nan 8.210 nan 0.000 0.424 131 K N 3.039 123.436 120.400 -0.007 0.000 2.295 131 K HA 0.480 4.800 4.320 -0.000 0.000 0.270 131 K C 1.002 177.604 176.600 0.003 0.000 1.011 131 K CA 1.166 57.438 56.287 -0.026 0.000 0.953 131 K CB 0.741 33.217 32.500 -0.039 0.000 0.956 131 K HN 0.887 nan 8.250 nan 0.000 0.477 132 G N 1.008 109.760 108.800 -0.080 0.000 2.157 132 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 132 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 132 G C 0.090 175.101 174.900 0.185 0.000 0.979 132 G CA 0.405 45.456 45.100 -0.082 0.000 0.650 132 G HN 0.655 nan 8.290 nan 0.000 0.529 133 T N -0.800 113.795 114.554 0.070 0.000 2.933 133 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 133 T C 0.762 175.407 174.700 -0.092 0.000 1.092 133 T CA 0.215 62.343 62.100 0.047 0.000 1.008 133 T CB 1.343 70.273 68.868 0.103 0.000 1.102 133 T HN -0.065 nan 8.240 nan 0.000 0.469 134 D N 1.778 122.088 120.400 -0.151 0.000 2.087 134 D HA 0.009 4.649 4.640 -0.000 0.000 0.192 134 D C -0.122 175.694 176.300 -0.807 0.000 0.993 134 D CA 1.971 55.690 54.000 -0.468 0.000 0.828 134 D CB 0.075 40.639 40.800 -0.393 0.000 0.968 134 D HN 0.501 nan 8.370 nan 0.000 0.448 135 Y N -1.116 119.188 120.300 0.007 0.000 2.499 135 Y HA 0.351 4.901 4.550 -0.000 0.000 0.347 135 Y C 0.557 176.503 175.900 0.077 0.000 0.987 135 Y CA -1.270 56.816 58.100 -0.023 0.000 1.044 135 Y CB 1.708 40.293 38.460 0.209 0.000 1.245 135 Y HN -0.275 nan 8.280 nan 0.000 0.461 136 T N -0.761 113.927 114.554 0.223 0.000 2.944 136 T HA 0.691 5.041 4.350 -0.000 0.000 0.284 136 T C -0.220 174.660 174.700 0.300 0.000 1.010 136 T CA -0.796 61.434 62.100 0.216 0.000 1.025 136 T CB 0.859 69.808 68.868 0.136 0.000 1.079 136 T HN 0.431 nan 8.240 nan 0.000 0.516 137 I N 2.063 122.782 120.570 0.248 0.000 2.533 137 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 137 I C 1.584 177.829 176.117 0.214 0.000 1.109 137 I CA 1.060 62.503 61.300 0.239 0.000 1.412 137 I CB 0.283 38.389 38.000 0.176 0.000 1.396 137 I HN 1.136 nan 8.210 nan 0.000 0.543 138 G N 5.134 114.071 108.800 0.229 0.000 2.284 138 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 138 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 138 G C 0.780 175.769 174.900 0.149 0.000 1.009 138 G CA 0.344 45.542 45.100 0.163 0.000 0.625 138 G HN 0.579 nan 8.290 nan 0.000 0.501 139 F N 1.230 121.206 119.950 0.043 0.000 2.043 139 F HA 0.060 4.587 4.527 0.000 0.000 0.297 139 F C 2.341 178.031 175.800 -0.183 0.000 1.121 139 F CA 2.762 60.711 58.000 -0.085 0.000 1.199 139 F CB -0.321 38.612 39.000 -0.112 0.000 0.968 139 F HN 0.133 nan 8.300 nan 0.000 0.478 140 F N 0.678 120.539 119.950 -0.148 0.000 2.202 140 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 140 F C 2.527 178.185 175.800 -0.236 0.000 1.082 140 F CA 1.912 59.730 58.000 -0.304 0.000 1.313 140 F CB -1.211 37.666 39.000 -0.206 0.000 1.024 140 F HN -0.042 nan 8.300 nan 0.000 0.495 141 T N -0.600 113.974 114.554 0.032 0.000 2.812 141 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 141 T C 2.309 176.962 174.700 -0.078 0.000 1.042 141 T CA 1.174 63.278 62.100 0.006 0.000 1.140 141 T CB -0.623 68.271 68.868 0.044 0.000 0.870 141 T HN 0.268 nan 8.240 nan 0.000 0.445 142 A N 1.440 124.176 122.820 -0.140 0.000 1.972 142 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 142 A C 2.228 179.673 177.584 -0.231 0.000 1.169 142 A CA 1.141 53.080 52.037 -0.164 0.000 0.635 142 A CB -0.765 18.137 19.000 -0.163 0.000 0.810 142 A HN 0.404 nan 8.150 nan 0.000 0.446 143 L N -0.135 120.860 121.223 -0.381 0.000 2.042 143 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 143 L C 2.443 179.201 176.870 -0.187 0.000 1.076 143 L CA 2.666 57.273 54.840 -0.388 0.000 0.749 143 L CB -0.784 40.867 42.059 -0.679 0.000 0.893 143 L HN 0.260 nan 8.230 nan 0.000 0.432 144 S N -1.084 114.543 115.700 -0.122 0.000 2.355 144 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 144 S C 1.778 176.343 174.600 -0.058 0.000 1.031 144 S CA 1.617 59.781 58.200 -0.060 0.000 0.993 144 S CB -0.472 62.712 63.200 -0.026 0.000 0.859 144 S HN 0.625 nan 8.310 nan 0.000 0.453 145 T N 2.073 116.588 114.554 -0.065 0.000 2.684 145 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 145 T C 1.922 176.589 174.700 -0.056 0.000 1.036 145 T CA 1.445 63.515 62.100 -0.051 0.000 1.148 145 T CB -0.490 68.350 68.868 -0.047 0.000 0.863 145 T HN 0.176 nan 8.240 nan 0.000 0.436 146 V N 1.060 120.927 119.914 -0.079 0.000 2.295 146 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 146 V C 2.679 178.739 176.094 -0.057 0.000 1.049 146 V CA 1.333 63.589 62.300 -0.074 0.000 1.024 146 V CB -0.683 31.080 31.823 -0.099 0.000 0.648 146 V HN 0.307 nan 8.190 nan 0.000 0.447 147 V N 0.514 120.391 119.914 -0.061 0.000 2.407 147 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 147 V C 2.512 178.589 176.094 -0.028 0.000 1.055 147 V CA 2.328 64.603 62.300 -0.042 0.000 1.049 147 V CB -0.681 31.116 31.823 -0.043 0.000 0.662 147 V HN 0.801 nan 8.190 nan 0.000 0.455 148 E N 0.948 121.131 120.200 -0.029 0.000 2.077 148 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 148 E C 2.128 178.718 176.600 -0.017 0.000 0.989 148 E CA 1.569 57.957 56.400 -0.020 0.000 0.800 148 E CB -0.293 29.395 29.700 -0.019 0.000 0.746 148 E HN 0.531 nan 8.360 nan 0.000 0.452 149 A N 1.130 123.937 122.820 -0.021 0.000 1.930 149 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 149 A C 2.206 179.783 177.584 -0.013 0.000 1.175 149 A CA 1.178 53.204 52.037 -0.018 0.000 0.627 149 A CB -0.511 18.474 19.000 -0.025 0.000 0.815 149 A HN 0.368 nan 8.150 nan 0.000 0.443 150 I N -0.255 120.306 120.570 -0.014 0.000 2.394 150 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 150 I C 1.714 177.832 176.117 0.003 0.000 1.136 150 I CA 1.129 62.427 61.300 -0.004 0.000 1.425 150 I CB -0.352 37.644 38.000 -0.006 0.000 1.079 150 I HN 0.214 nan 8.210 nan 0.000 0.425 151 D N 0.958 121.356 120.400 -0.003 0.000 2.097 151 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 151 D C 2.346 178.644 176.300 -0.004 0.000 0.989 151 D CA 1.195 55.194 54.000 -0.003 0.000 0.827 151 D CB -0.135 40.661 40.800 -0.006 0.000 0.966 151 D HN 0.246 nan 8.370 nan 0.000 0.456 152 R N 0.030 120.527 120.500 -0.005 0.000 2.081 152 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 152 R C 2.516 178.816 176.300 -0.000 0.000 1.131 152 R CA 0.647 56.745 56.100 -0.004 0.000 0.960 152 R CB -0.317 29.981 30.300 -0.004 0.000 0.856 152 R HN 0.229 nan 8.270 nan 0.000 0.436 153 L N 0.038 121.264 121.223 0.004 0.000 2.093 153 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 153 L C 2.661 179.542 176.870 0.017 0.000 1.085 153 L CA 1.050 55.898 54.840 0.013 0.000 0.755 153 L CB -0.314 41.755 42.059 0.017 0.000 0.904 153 L HN 0.089 nan 8.230 nan 0.000 0.435 154 R N 0.662 121.170 120.500 0.015 0.000 2.081 154 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 154 R C 1.778 178.039 176.300 -0.064 0.000 1.131 154 R CA 1.770 57.873 56.100 0.006 0.000 0.960 154 R CB -0.464 29.851 30.300 0.025 0.000 0.856 154 R HN 0.231 nan 8.270 nan 0.000 0.436 155 D N -0.850 119.524 120.400 -0.045 0.000 2.108 155 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 155 D C 1.734 178.001 176.300 -0.054 0.000 0.995 155 D CA 2.183 56.150 54.000 -0.055 0.000 0.834 155 D CB -0.798 39.986 40.800 -0.027 0.000 0.967 155 D HN 0.334 nan 8.370 nan 0.000 0.446 156 T N -0.758 113.794 114.554 -0.002 0.000 2.812 156 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 156 T C 2.120 176.873 174.700 0.088 0.000 1.042 156 T CA 1.748 63.892 62.100 0.073 0.000 1.140 156 T CB -0.305 68.614 68.868 0.084 0.000 0.870 156 T HN -0.031 nan 8.240 nan 0.000 0.445 157 S N 0.869 116.589 115.700 0.033 0.000 2.365 157 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 157 S C 2.392 176.964 174.600 -0.046 0.000 1.039 157 S CA 1.544 59.772 58.200 0.046 0.000 1.033 157 S CB -0.670 62.583 63.200 0.089 0.000 0.887 157 S HN 0.523 nan 8.310 nan 0.000 0.447 158 S N 1.083 116.610 115.700 -0.287 0.000 2.354 158 S HA -0.114 4.356 4.470 -0.000 0.000 0.219 158 S C 2.278 176.742 174.600 -0.226 0.000 1.035 158 S CA 1.475 59.377 58.200 -0.496 0.000 1.037 158 S CB -0.537 62.391 63.200 -0.454 0.000 0.956 158 S HN 0.532 nan 8.310 nan 0.000 0.428 159 S N 0.287 115.864 115.700 -0.205 0.000 2.381 159 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 159 S C 1.476 175.835 174.600 -0.402 0.000 1.052 159 S CA 1.865 59.880 58.200 -0.308 0.000 1.068 159 S CB -0.461 62.522 63.200 -0.363 0.000 0.918 159 S HN 0.656 nan 8.310 nan 0.000 0.448 160 H N 0.276 119.326 119.070 -0.033 0.000 2.575 160 H HA 0.275 4.831 4.556 -0.000 0.000 0.267 160 H C 0.222 175.558 175.328 0.013 0.000 0.966 160 H CA 0.026 56.069 56.048 -0.008 0.000 1.165 160 H CB 0.107 29.865 29.762 -0.007 0.000 1.433 160 H HN 0.297 nan 8.280 nan 0.000 0.544 161 Q N 0.375 120.232 119.800 0.095 0.000 2.463 161 Q HA -0.211 4.128 4.340 -0.000 0.000 0.299 161 Q C -0.528 175.553 176.000 0.135 0.000 1.353 161 Q CA 0.334 56.212 55.803 0.126 0.000 0.828 161 Q CB -1.057 27.736 28.738 0.093 0.000 1.157 161 Q HN 0.539 nan 8.270 nan 0.000 0.436 162 R N -0.057 120.531 120.500 0.147 0.000 2.758 162 R HA 0.706 5.046 4.340 -0.000 0.000 0.265 162 R C -0.062 176.315 176.300 0.129 0.000 1.016 162 R CA -0.933 55.234 56.100 0.113 0.000 1.040 162 R CB 1.066 31.418 30.300 0.087 0.000 1.152 162 R HN 0.093 nan 8.270 nan 0.000 0.503 163 I N 0.388 121.008 120.570 0.084 0.000 2.336 163 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 163 I C 0.013 176.169 176.117 0.064 0.000 0.991 163 I CA -0.105 61.245 61.300 0.082 0.000 1.227 163 I CB 1.903 39.932 38.000 0.048 0.000 1.366 163 I HN 0.367 nan 8.210 nan 0.000 0.466 164 S N 5.661 121.411 115.700 0.083 0.000 2.454 164 S HA 0.664 5.134 4.470 -0.000 0.000 0.306 164 S C -0.742 173.888 174.600 0.051 0.000 1.100 164 S CA -0.555 57.678 58.200 0.056 0.000 1.087 164 S CB 1.133 64.370 63.200 0.061 0.000 1.019 164 S HN 0.314 nan 8.310 nan 0.000 0.480 165 V N 5.832 125.759 119.914 0.022 0.000 2.357 165 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 165 V C -0.517 175.572 176.094 -0.008 0.000 1.018 165 V CA -0.697 61.610 62.300 0.012 0.000 0.841 165 V CB 1.337 33.161 31.823 0.001 0.000 0.991 165 V HN 0.750 nan 8.190 nan 0.000 0.437 166 V N 3.261 123.169 119.914 -0.010 0.000 2.384 166 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 166 V C -0.010 176.054 176.094 -0.051 0.000 1.020 166 V CA -0.716 61.567 62.300 -0.028 0.000 0.850 166 V CB 1.575 33.386 31.823 -0.019 0.000 0.987 166 V HN 0.939 nan 8.190 nan 0.000 0.436 167 E N 3.601 123.760 120.200 -0.068 0.000 2.200 167 E HA 0.573 4.923 4.350 -0.000 0.000 0.283 167 E C -1.224 175.316 176.600 -0.099 0.000 1.015 167 E CA -0.391 55.950 56.400 -0.098 0.000 0.819 167 E CB 1.703 31.332 29.700 -0.119 0.000 1.081 167 E HN 0.579 nan 8.360 nan 0.000 0.397 168 V N 5.153 125.005 119.914 -0.103 0.000 2.769 168 V HA 0.338 4.458 4.120 -0.000 0.000 0.312 168 V C 0.531 176.558 176.094 -0.111 0.000 1.058 168 V CA -0.779 61.463 62.300 -0.097 0.000 0.952 168 V CB 1.776 33.554 31.823 -0.076 0.000 1.019 168 V HN 0.857 nan 8.190 nan 0.000 0.445 169 M N 1.768 121.304 119.600 -0.107 0.000 2.055 169 M HA 0.545 5.025 4.480 -0.000 0.000 0.279 169 M C 0.869 177.132 176.300 -0.062 0.000 1.236 169 M CA 0.851 56.088 55.300 -0.105 0.000 1.074 169 M CB 0.868 33.396 32.600 -0.121 0.000 1.394 169 M HN 0.991 nan 8.290 nan 0.000 0.492 170 G N 1.040 109.810 108.800 -0.051 0.000 2.919 170 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.225 170 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.225 170 G C 0.444 175.311 174.900 -0.055 0.000 1.117 170 G CA 0.243 45.331 45.100 -0.020 0.000 1.033 170 G HN 0.952 nan 8.290 nan 0.000 0.532 171 R N -0.918 119.511 120.500 -0.117 0.000 2.178 171 R HA -0.219 4.121 4.340 -0.000 0.000 0.257 171 R C 1.584 177.701 176.300 -0.306 0.000 1.163 171 R CA 2.468 58.432 56.100 -0.228 0.000 0.981 171 R CB -0.401 29.696 30.300 -0.339 0.000 0.878 171 R HN 0.631 nan 8.270 nan 0.000 0.454 172 Y N -1.256 119.056 120.300 0.020 0.000 2.444 172 Y HA 0.291 4.841 4.550 0.000 0.000 0.249 172 Y C 0.438 176.335 175.900 -0.005 0.000 1.134 172 Y CA -0.850 57.251 58.100 0.001 0.000 1.261 172 Y CB 0.853 39.305 38.460 -0.012 0.000 1.143 172 Y HN 0.138 nan 8.280 nan 0.000 0.523 173 C N 0.784 120.148 119.300 0.106 0.000 2.364 173 C HA 0.618 5.078 4.460 -0.000 0.000 0.324 173 C C 1.625 176.636 174.990 0.035 0.000 1.234 173 C CA -0.450 58.604 59.018 0.061 0.000 1.417 173 C CB 0.182 27.951 27.740 0.049 0.000 2.101 173 C HN 0.666 nan 8.230 nan 0.000 0.466 174 G N 3.077 111.892 108.800 0.024 0.000 2.848 174 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 174 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 174 G C 0.934 175.856 174.900 0.036 0.000 1.152 174 G CA 0.495 45.606 45.100 0.018 0.000 0.789 174 G HN 0.832 nan 8.290 nan 0.000 0.531 175 D N 0.615 121.043 120.400 0.047 0.000 2.126 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 175 D C 2.321 178.750 176.300 0.215 0.000 1.001 175 D CA 0.748 54.800 54.000 0.087 0.000 0.841 175 D CB -0.254 40.528 40.800 -0.030 0.000 0.949 175 D HN 0.254 nan 8.370 nan 0.000 0.446 176 L N 0.721 122.087 121.223 0.239 0.000 2.017 176 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 176 L C 2.289 179.168 176.870 0.015 0.000 1.073 176 L CA 1.815 56.731 54.840 0.127 0.000 0.745 176 L CB -1.034 41.053 42.059 0.048 0.000 0.894 176 L HN 0.005 nan 8.230 nan 0.000 0.432 177 T N -0.267 114.294 114.554 0.013 0.000 2.708 177 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 177 T C 1.783 176.483 174.700 0.000 0.000 1.037 177 T CA 1.594 63.687 62.100 -0.012 0.000 1.146 177 T CB -0.478 68.376 68.868 -0.024 0.000 0.865 177 T HN 0.249 nan 8.240 nan 0.000 0.435 178 L N 1.762 122.998 121.223 0.021 0.000 1.970 178 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 178 L C 2.694 179.580 176.870 0.027 0.000 1.071 178 L CA 2.169 57.024 54.840 0.025 0.000 0.751 178 L CB -1.387 40.692 42.059 0.032 0.000 0.889 178 L HN 0.248 nan 8.230 nan 0.000 0.432 179 A N -0.532 122.317 122.820 0.049 0.000 1.892 179 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 179 A C 2.447 180.023 177.584 -0.012 0.000 1.188 179 A CA 2.425 54.484 52.037 0.037 0.000 0.631 179 A CB -1.317 17.718 19.000 0.058 0.000 0.822 179 A HN 0.643 nan 8.150 nan 0.000 0.447 180 A N -0.320 122.477 122.820 -0.038 0.000 1.877 180 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 180 A C 2.543 180.111 177.584 -0.025 0.000 1.186 180 A CA 2.232 54.239 52.037 -0.050 0.000 0.620 180 A CB -1.103 17.858 19.000 -0.064 0.000 0.822 180 A HN 1.115 nan 8.150 nan 0.000 0.443 181 A N 0.071 122.882 122.820 -0.014 0.000 1.877 181 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 181 A C 2.135 179.710 177.584 -0.015 0.000 1.186 181 A CA 1.635 53.666 52.037 -0.011 0.000 0.620 181 A CB -0.693 18.305 19.000 -0.004 0.000 0.822 181 A HN 0.506 nan 8.150 nan 0.000 0.443 182 I N -0.234 120.332 120.570 -0.008 0.000 2.179 182 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 182 I C 2.946 179.060 176.117 -0.005 0.000 1.088 182 I CA 1.187 62.484 61.300 -0.006 0.000 1.357 182 I CB -0.369 37.637 38.000 0.009 0.000 1.051 182 I HN 0.354 nan 8.210 nan 0.000 0.409 183 A N 0.720 123.538 122.820 -0.004 0.000 1.930 183 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 183 A C 2.360 179.939 177.584 -0.009 0.000 1.175 183 A CA 1.748 53.782 52.037 -0.005 0.000 0.627 183 A CB -1.215 17.779 19.000 -0.010 0.000 0.815 183 A HN 0.474 nan 8.150 nan 0.000 0.443 184 G N -1.689 107.104 108.800 -0.012 0.000 2.712 184 G HA2 0.338 4.298 3.960 -0.000 0.000 0.212 184 G HA3 0.338 4.298 3.960 -0.000 0.000 0.212 184 G C 1.139 176.036 174.900 -0.004 0.000 1.142 184 G CA 0.558 45.654 45.100 -0.007 0.000 0.789 184 G HN 1.648 nan 8.290 nan 0.000 0.535 185 G N -1.000 107.792 108.800 -0.014 0.000 2.225 185 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 185 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 185 G C 0.267 175.141 174.900 -0.042 0.000 1.060 185 G CA -0.049 45.036 45.100 -0.025 0.000 0.833 185 G HN 0.544 nan 8.290 nan 0.000 0.498 186 C N 0.456 119.731 119.300 -0.042 0.000 2.576 186 C HA 0.417 4.877 4.460 -0.000 0.000 0.401 186 C C 1.839 176.739 174.990 -0.149 0.000 1.314 186 C CA -0.179 58.808 59.018 -0.051 0.000 1.855 186 C CB 0.699 28.434 27.740 -0.009 0.000 2.537 186 C HN 0.675 nan 8.230 nan 0.000 0.578 187 E N 1.399 121.429 120.200 -0.283 0.000 2.106 187 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 187 E C -0.254 175.807 176.600 -0.898 0.000 0.984 187 E CA 1.264 57.242 56.400 -0.703 0.000 0.806 187 E CB -0.061 29.032 29.700 -1.011 0.000 0.750 187 E HN 0.706 nan 8.360 nan 0.000 0.458 188 F N -0.888 119.069 119.950 0.010 0.000 2.540 188 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 188 F C -0.403 175.406 175.800 0.014 0.000 1.104 188 F CA -1.385 56.629 58.000 0.022 0.000 0.913 188 F CB 1.813 40.836 39.000 0.038 0.000 1.170 188 F HN -0.301 nan 8.300 nan 0.000 0.450 189 V N 3.491 123.513 119.914 0.180 0.000 2.760 189 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 189 V C -1.706 174.430 176.094 0.070 0.000 1.077 189 V CA -0.662 61.690 62.300 0.087 0.000 0.910 189 V CB 2.311 34.160 31.823 0.042 0.000 1.008 189 V HN 0.561 nan 8.190 nan 0.000 0.424 190 V N 7.203 127.110 119.914 -0.011 0.000 2.376 190 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 190 V C -0.194 175.826 176.094 -0.123 0.000 1.015 190 V CA -0.352 61.880 62.300 -0.114 0.000 0.834 190 V CB 1.515 33.125 31.823 -0.355 0.000 1.001 190 V HN 0.901 nan 8.190 nan 0.000 0.428 191 V N 3.186 123.058 119.914 -0.070 0.000 3.001 191 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 191 V C -2.220 173.855 176.094 -0.031 0.000 1.099 191 V CA -2.166 60.106 62.300 -0.047 0.000 0.989 191 V CB 2.070 33.887 31.823 -0.010 0.000 1.040 191 V HN 0.467 nan 8.190 nan 0.000 0.434 192 P HA -0.076 nan 4.420 nan 0.000 0.218 192 P C 0.968 178.288 177.300 0.034 0.000 1.148 192 P CA 1.450 64.558 63.100 0.014 0.000 0.822 192 P CB 0.189 31.909 31.700 0.034 0.000 0.784 193 E N -1.326 118.891 120.200 0.029 0.000 2.478 193 E HA 0.020 4.370 4.350 -0.000 0.000 0.198 193 E C 0.240 176.862 176.600 0.037 0.000 1.046 193 E CA 0.412 56.830 56.400 0.030 0.000 0.870 193 E CB -0.222 29.490 29.700 0.021 0.000 0.818 193 E HN 0.104 nan 8.360 nan 0.000 0.527 194 V N 1.419 121.362 119.914 0.049 0.000 2.656 194 V HA 0.147 4.267 4.120 -0.000 0.000 0.307 194 V C 0.065 176.219 176.094 0.100 0.000 1.051 194 V CA -1.118 61.221 62.300 0.066 0.000 0.893 194 V CB 2.138 34.003 31.823 0.069 0.000 0.999 194 V HN -0.034 nan 8.190 nan 0.000 0.426 195 E N 3.042 123.296 120.200 0.090 0.000 2.415 195 E HA 0.091 4.441 4.350 -0.000 0.000 0.260 195 E C -0.984 175.710 176.600 0.156 0.000 1.016 195 E CA 0.298 56.758 56.400 0.101 0.000 0.924 195 E CB 0.808 30.541 29.700 0.055 0.000 0.961 195 E HN 0.533 nan 8.360 nan 0.000 0.459 196 F N 2.577 122.527 119.950 -0.000 0.000 2.426 196 F HA 0.261 4.788 4.527 -0.000 0.000 0.348 196 F C -0.282 175.505 175.800 -0.022 0.000 1.124 196 F CA -0.538 57.458 58.000 -0.007 0.000 1.008 196 F CB 1.357 40.352 39.000 -0.009 0.000 1.139 196 F HN 0.144 nan 8.300 nan 0.000 0.452 197 S N 6.344 121.694 115.700 -0.582 0.000 2.552 197 S HA 0.278 4.748 4.470 -0.000 0.000 0.314 197 S C 1.046 175.135 174.600 -0.852 0.000 1.099 197 S CA -0.845 56.977 58.200 -0.630 0.000 1.070 197 S CB 0.917 63.949 63.200 -0.280 0.000 0.998 197 S HN 0.957 nan 8.310 nan 0.000 0.474 198 R N 3.191 123.089 120.500 -1.003 0.000 2.152 198 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 198 R C 0.618 176.769 176.300 -0.249 0.000 1.117 198 R CA 1.662 57.353 56.100 -0.680 0.000 0.981 198 R CB -0.332 29.552 30.300 -0.693 0.000 0.870 198 R HN 0.510 nan 8.270 nan 0.000 0.451 199 E N 1.451 121.534 120.200 -0.195 0.000 2.072 199 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 199 E C 1.446 178.036 176.600 -0.016 0.000 0.982 199 E CA 1.749 58.147 56.400 -0.005 0.000 0.803 199 E CB -0.250 29.436 29.700 -0.022 0.000 0.755 199 E HN 0.449 nan 8.360 nan 0.000 0.453 200 D N -0.127 120.225 120.400 -0.080 0.000 2.097 200 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 200 D C 1.799 178.087 176.300 -0.020 0.000 0.989 200 D CA 0.811 54.785 54.000 -0.043 0.000 0.827 200 D CB -0.115 40.654 40.800 -0.051 0.000 0.966 200 D HN 0.046 nan 8.370 nan 0.000 0.456 201 L N 0.192 121.394 121.223 -0.035 0.000 2.012 201 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 201 L C 2.128 178.934 176.870 -0.106 0.000 1.073 201 L CA 1.375 56.195 54.840 -0.033 0.000 0.748 201 L CB -0.572 41.528 42.059 0.069 0.000 0.891 201 L HN -0.024 nan 8.230 nan 0.000 0.431 202 V N 0.397 120.306 119.914 -0.008 0.000 2.469 202 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 202 V C 2.389 178.453 176.094 -0.050 0.000 1.064 202 V CA 1.923 64.217 62.300 -0.010 0.000 1.066 202 V CB -0.751 31.147 31.823 0.124 0.000 0.667 202 V HN 0.594 nan 8.190 nan 0.000 0.461 203 N N -0.189 118.497 118.700 -0.024 0.000 2.106 203 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 203 N C 1.818 177.326 175.510 -0.004 0.000 1.029 203 N CA 1.316 54.360 53.050 -0.011 0.000 0.848 203 N CB -0.254 38.235 38.487 0.003 0.000 1.007 203 N HN 0.518 nan 8.380 nan 0.000 0.423 204 E N 0.895 121.094 120.200 -0.001 0.000 2.077 204 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 204 E C 2.191 178.829 176.600 0.063 0.000 0.989 204 E CA 0.567 57.014 56.400 0.078 0.000 0.800 204 E CB -0.184 29.587 29.700 0.118 0.000 0.746 204 E HN 0.432 nan 8.360 nan 0.000 0.452 205 I N 1.006 121.439 120.570 -0.228 0.000 2.179 205 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 205 I C 2.487 178.591 176.117 -0.022 0.000 1.088 205 I CA 1.179 62.315 61.300 -0.273 0.000 1.357 205 I CB -0.260 37.494 38.000 -0.410 0.000 1.051 205 I HN 0.028 nan 8.210 nan 0.000 0.409 206 K N 0.920 121.300 120.400 -0.035 0.000 2.063 206 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 206 K C 2.287 178.902 176.600 0.025 0.000 1.048 206 K CA 1.598 57.880 56.287 -0.008 0.000 0.928 206 K CB -0.278 32.210 32.500 -0.021 0.000 0.713 206 K HN 0.323 nan 8.250 nan 0.000 0.442 207 A N 0.968 123.815 122.820 0.045 0.000 1.883 207 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 207 A C 2.395 180.020 177.584 0.068 0.000 1.186 207 A CA 2.131 54.202 52.037 0.057 0.000 0.624 207 A CB -1.281 17.764 19.000 0.075 0.000 0.822 207 A HN 0.466 nan 8.150 nan 0.000 0.444 208 G N -0.689 108.181 108.800 0.116 0.000 2.443 208 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 208 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 208 G C 1.461 176.402 174.900 0.068 0.000 1.131 208 G CA 0.994 46.161 45.100 0.112 0.000 0.775 208 G HN 0.494 nan 8.290 nan 0.000 0.547 209 I N 0.790 121.395 120.570 0.058 0.000 2.480 209 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 209 I C 3.202 179.333 176.117 0.023 0.000 1.124 209 I CA 0.656 61.976 61.300 0.034 0.000 1.444 209 I CB -0.108 37.907 38.000 0.025 0.000 1.098 209 I HN 0.217 nan 8.210 nan 0.000 0.428 210 A N 1.253 124.087 122.820 0.023 0.000 1.865 210 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 210 A C 1.837 179.431 177.584 0.016 0.000 1.191 210 A CA 1.376 53.423 52.037 0.016 0.000 0.623 210 A CB -0.505 18.504 19.000 0.014 0.000 0.826 210 A HN 0.326 nan 8.150 nan 0.000 0.444 211 K N 0.163 120.574 120.400 0.020 0.000 3.077 211 K HA 0.208 4.528 4.320 -0.000 0.000 0.269 211 K C 0.746 177.353 176.600 0.011 0.000 0.973 211 K CA 0.343 56.639 56.287 0.014 0.000 1.162 211 K CB -0.978 31.530 32.500 0.014 0.000 1.079 211 K HN 0.613 nan 8.250 nan 0.000 0.456 212 G N 2.546 111.353 108.800 0.012 0.000 2.422 212 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.301 212 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.301 212 G C -0.133 174.772 174.900 0.010 0.000 0.981 212 G CA 0.438 45.545 45.100 0.013 0.000 0.994 212 G HN 0.312 nan 8.290 nan 0.000 0.514 213 K N 0.316 120.717 120.400 0.002 0.000 2.267 213 K HA 0.465 4.785 4.320 -0.000 0.000 0.282 213 K C 1.583 178.168 176.600 -0.024 0.000 1.078 213 K CA -0.892 55.376 56.287 -0.031 0.000 0.903 213 K CB 0.632 33.104 32.500 -0.046 0.000 1.111 213 K HN 0.000 nan 8.250 nan 0.000 0.475 214 K N 2.340 122.738 120.400 -0.003 0.000 1.991 214 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 214 K C 0.884 177.553 176.600 0.114 0.000 1.049 214 K CA 1.579 57.920 56.287 0.089 0.000 0.932 214 K CB -0.553 32.101 32.500 0.256 0.000 0.717 214 K HN 0.892 nan 8.250 nan 0.000 0.441 215 H N -1.630 117.472 119.070 0.052 0.000 2.855 215 H HA 0.767 5.323 4.556 -0.000 0.000 0.363 215 H C -1.027 174.354 175.328 0.089 0.000 1.185 215 H CA -1.049 55.037 56.048 0.063 0.000 1.174 215 H CB 1.952 31.744 29.762 0.050 0.000 1.857 215 H HN 0.097 nan 8.280 nan 0.000 0.565 216 A N 0.918 123.777 122.820 0.065 0.000 2.597 216 A HA 0.546 4.866 4.320 -0.000 0.000 0.292 216 A C -1.643 176.049 177.584 0.181 0.000 1.057 216 A CA -0.767 51.326 52.037 0.093 0.000 0.674 216 A CB 1.210 20.362 19.000 0.253 0.000 1.278 216 A HN 0.598 nan 8.150 nan 0.000 0.416 217 I N 1.039 121.717 120.570 0.180 0.000 2.498 217 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 217 I C -0.887 175.355 176.117 0.209 0.000 1.032 217 I CA -1.074 60.319 61.300 0.156 0.000 1.073 217 I CB 2.144 40.206 38.000 0.103 0.000 1.251 217 I HN 0.325 nan 8.210 nan 0.000 0.426 218 V N 5.149 125.169 119.914 0.177 0.000 2.357 218 V HA 0.584 4.704 4.120 -0.000 0.000 0.284 218 V C 0.361 176.502 176.094 0.079 0.000 1.018 218 V CA -0.593 61.813 62.300 0.177 0.000 0.841 218 V CB 1.354 33.256 31.823 0.132 0.000 0.991 218 V HN 0.819 nan 8.190 nan 0.000 0.437 219 A N 6.530 129.387 122.820 0.062 0.000 2.260 219 A HA 0.834 5.154 4.320 -0.000 0.000 0.308 219 A C -0.570 177.000 177.584 -0.024 0.000 1.254 219 A CA -0.340 51.702 52.037 0.009 0.000 0.874 219 A CB 0.499 19.501 19.000 0.002 0.000 1.153 219 A HN 0.875 nan 8.150 nan 0.000 0.527 220 I N 1.911 122.444 120.570 -0.062 0.000 2.730 220 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 220 I C -0.210 175.833 176.117 -0.123 0.000 1.089 220 I CA -0.422 60.807 61.300 -0.119 0.000 1.041 220 I CB 2.413 40.311 38.000 -0.171 0.000 1.235 220 I HN 0.628 nan 8.210 nan 0.000 0.423 221 T N 5.588 120.061 114.554 -0.135 0.000 2.919 221 T HA 0.152 4.502 4.350 -0.000 0.000 0.302 221 T C -0.068 174.541 174.700 -0.151 0.000 1.031 221 T CA -0.452 61.577 62.100 -0.118 0.000 1.127 221 T CB 0.515 69.331 68.868 -0.086 0.000 0.952 221 T HN 0.632 nan 8.240 nan 0.000 0.540 222 E N 2.129 122.226 120.200 -0.172 0.000 2.425 222 E HA -0.040 4.310 4.350 -0.000 0.000 0.258 222 E C -0.329 176.132 176.600 -0.232 0.000 1.151 222 E CA -0.685 55.545 56.400 -0.283 0.000 0.958 222 E CB 0.118 29.563 29.700 -0.425 0.000 0.968 222 E HN 0.735 nan 8.360 nan 0.000 0.451 223 H N -0.032 118.968 119.070 -0.117 0.000 2.903 223 H HA -0.157 4.399 4.556 0.000 0.000 0.285 223 H C 0.155 175.428 175.328 -0.092 0.000 1.231 223 H CA 1.411 57.394 56.048 -0.107 0.000 1.135 223 H CB -1.633 28.040 29.762 -0.148 0.000 1.328 223 H HN 0.676 nan 8.280 nan 0.000 0.388 224 M N -1.855 117.719 119.600 -0.045 0.000 2.379 224 M HA 0.186 4.666 4.480 -0.000 0.000 0.268 224 M C 0.477 176.746 176.300 -0.052 0.000 1.185 224 M CA 0.750 56.008 55.300 -0.070 0.000 1.121 224 M CB 1.235 33.718 32.600 -0.195 0.000 1.608 224 M HN 0.205 nan 8.290 nan 0.000 0.569 225 C N -0.475 118.789 119.300 -0.059 0.000 3.306 225 C HA 0.273 4.733 4.460 -0.000 0.000 0.335 225 C C -1.266 173.708 174.990 -0.028 0.000 1.382 225 C CA -1.423 57.585 59.018 -0.018 0.000 1.254 225 C CB 1.737 29.462 27.740 -0.026 0.000 1.555 225 C HN 0.327 nan 8.230 nan 0.000 0.463 226 D N 1.171 121.572 120.400 0.001 0.000 2.316 226 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 226 D C 1.099 177.399 176.300 0.000 0.000 1.171 226 D CA -0.028 53.974 54.000 0.002 0.000 0.856 226 D CB 1.567 42.382 40.800 0.025 0.000 1.090 226 D HN 0.503 nan 8.370 nan 0.000 0.476 227 V N 1.592 121.492 119.914 -0.023 0.000 2.667 227 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 227 V C 1.464 177.550 176.094 -0.013 0.000 1.065 227 V CA 0.993 63.278 62.300 -0.024 0.000 1.083 227 V CB -0.231 31.561 31.823 -0.051 0.000 0.692 227 V HN 0.359 nan 8.190 nan 0.000 0.468 228 D N 0.523 120.919 120.400 -0.007 0.000 2.117 228 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 228 D C 2.279 178.601 176.300 0.036 0.000 0.982 228 D CA 1.467 55.452 54.000 -0.024 0.000 0.828 228 D CB -0.051 40.755 40.800 0.009 0.000 0.967 228 D HN 0.454 nan 8.370 nan 0.000 0.464 229 E N 0.688 120.961 120.200 0.121 0.000 2.077 229 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 229 E C 2.235 178.941 176.600 0.176 0.000 0.989 229 E CA 0.220 56.733 56.400 0.189 0.000 0.800 229 E CB -0.443 29.326 29.700 0.115 0.000 0.746 229 E HN 0.233 nan 8.360 nan 0.000 0.452 230 L N 0.677 121.966 121.223 0.110 0.000 2.141 230 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 230 L C 2.093 179.066 176.870 0.172 0.000 1.094 230 L CA 1.820 56.742 54.840 0.137 0.000 0.763 230 L CB -0.601 41.516 42.059 0.096 0.000 0.908 230 L HN 0.031 nan 8.230 nan 0.000 0.437 231 A N -0.834 122.026 122.820 0.067 0.000 1.865 231 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 231 A C 2.130 179.721 177.584 0.013 0.000 1.191 231 A CA 2.057 54.087 52.037 -0.012 0.000 0.623 231 A CB -1.199 17.722 19.000 -0.131 0.000 0.826 231 A HN 0.675 nan 8.150 nan 0.000 0.444 232 H N -2.336 116.787 119.070 0.088 0.000 2.289 232 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 232 H C 1.854 177.236 175.328 0.091 0.000 1.091 232 H CA 2.093 58.186 56.048 0.075 0.000 1.274 232 H CB -0.306 29.500 29.762 0.073 0.000 1.364 232 H HN 0.565 nan 8.280 nan 0.000 0.490 233 F N 1.171 121.197 119.950 0.128 0.000 2.043 233 F HA -0.275 4.252 4.527 0.000 0.000 0.297 233 F C 2.211 178.026 175.800 0.026 0.000 1.121 233 F CA 1.675 59.711 58.000 0.060 0.000 1.199 233 F CB -0.558 38.469 39.000 0.045 0.000 0.968 233 F HN 0.063 nan 8.300 nan 0.000 0.478 234 I N 0.274 120.920 120.570 0.126 0.000 2.118 234 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 234 I C 2.524 178.587 176.117 -0.090 0.000 1.070 234 I CA 2.161 63.462 61.300 0.001 0.000 1.327 234 I CB -0.799 37.243 38.000 0.070 0.000 1.034 234 I HN 0.340 nan 8.210 nan 0.000 0.405 235 E N 1.474 121.651 120.200 -0.038 0.000 2.051 235 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 235 E C 2.185 178.745 176.600 -0.067 0.000 0.991 235 E CA 1.408 57.788 56.400 -0.034 0.000 0.799 235 E CB 0.052 29.754 29.700 0.004 0.000 0.748 235 E HN 0.329 nan 8.360 nan 0.000 0.449 236 K N 0.137 120.483 120.400 -0.091 0.000 2.009 236 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 236 K C 2.133 178.618 176.600 -0.191 0.000 1.049 236 K CA 1.647 57.860 56.287 -0.125 0.000 0.929 236 K CB 0.031 32.449 32.500 -0.137 0.000 0.714 236 K HN 0.114 nan 8.250 nan 0.000 0.440 237 E N -0.449 119.558 120.200 -0.320 0.000 2.418 237 E HA -0.082 4.267 4.350 -0.000 0.000 0.197 237 E C 1.622 178.115 176.600 -0.178 0.000 1.026 237 E CA 1.359 57.575 56.400 -0.305 0.000 0.862 237 E CB 0.381 29.776 29.700 -0.508 0.000 0.799 237 E HN 0.525 nan 8.360 nan 0.000 0.518 238 T N -5.028 109.447 114.554 -0.131 0.000 2.954 238 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 238 T C 1.532 176.201 174.700 -0.052 0.000 0.983 238 T CA 0.706 62.758 62.100 -0.081 0.000 0.941 238 T CB 0.821 69.646 68.868 -0.071 0.000 1.141 238 T HN 0.139 nan 8.240 nan 0.000 0.500 239 G N 1.566 110.336 108.800 -0.051 0.000 2.179 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 239 G C 0.067 174.960 174.900 -0.013 0.000 0.977 239 G CA 0.033 45.115 45.100 -0.029 0.000 0.641 239 G HN 0.737 nan 8.290 nan 0.000 0.533 240 R N 1.180 121.672 120.500 -0.014 0.000 2.229 240 R HA 0.528 4.868 4.340 -0.000 0.000 0.328 240 R C 0.335 176.637 176.300 0.003 0.000 1.009 240 R CA -0.756 55.345 56.100 0.003 0.000 0.864 240 R CB 0.592 30.895 30.300 0.006 0.000 1.085 240 R HN 0.439 nan 8.270 nan 0.000 0.453 241 E N 1.825 122.032 120.200 0.013 0.000 2.493 241 E HA -0.002 4.348 4.350 -0.000 0.000 0.255 241 E C -0.835 175.768 176.600 0.005 0.000 0.999 241 E CA 0.718 57.122 56.400 0.007 0.000 0.934 241 E CB 0.420 30.126 29.700 0.011 0.000 0.940 241 E HN 0.468 nan 8.360 nan 0.000 0.473 242 T N 6.235 120.781 114.554 -0.013 0.000 2.840 242 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 242 T C -0.681 173.986 174.700 -0.054 0.000 0.991 242 T CA -0.952 61.136 62.100 -0.020 0.000 0.964 242 T CB 0.952 69.811 68.868 -0.015 0.000 0.954 242 T HN 0.295 nan 8.240 nan 0.000 0.438 243 R N 1.531 122.007 120.500 -0.041 0.000 2.686 243 R HA 0.812 5.152 4.340 -0.000 0.000 0.286 243 R C -0.861 175.414 176.300 -0.042 0.000 0.969 243 R CA -0.871 55.194 56.100 -0.059 0.000 0.898 243 R CB 2.165 32.437 30.300 -0.047 0.000 1.183 243 R HN 0.714 nan 8.270 nan 0.000 0.456 244 A N 1.368 124.154 122.820 -0.056 0.000 2.305 244 A HA 0.671 4.991 4.320 -0.000 0.000 0.322 244 A C -0.551 177.010 177.584 -0.039 0.000 1.187 244 A CA -0.408 51.602 52.037 -0.044 0.000 0.825 244 A CB 0.998 19.965 19.000 -0.055 0.000 1.164 244 A HN 0.556 nan 8.150 nan 0.000 0.498 245 T N 1.897 116.430 114.554 -0.033 0.000 2.840 245 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 245 T C -0.726 173.949 174.700 -0.042 0.000 0.991 245 T CA -0.312 61.768 62.100 -0.032 0.000 0.964 245 T CB 1.242 70.096 68.868 -0.024 0.000 0.954 245 T HN 0.405 nan 8.240 nan 0.000 0.438 246 V N 5.552 125.440 119.914 -0.044 0.000 2.318 246 V HA 0.228 4.348 4.120 -0.000 0.000 0.271 246 V C 1.356 177.420 176.094 -0.050 0.000 1.030 246 V CA -0.368 61.898 62.300 -0.057 0.000 0.844 246 V CB 0.563 32.351 31.823 -0.058 0.000 1.015 246 V HN 0.870 nan 8.190 nan 0.000 0.460 247 L N 3.987 125.175 121.223 -0.059 0.000 2.093 247 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 247 L C 1.742 178.579 176.870 -0.056 0.000 1.085 247 L CA 1.387 56.196 54.840 -0.052 0.000 0.755 247 L CB -0.712 41.311 42.059 -0.059 0.000 0.904 247 L HN 0.927 nan 8.230 nan 0.000 0.435 248 G N -0.416 108.328 108.800 -0.094 0.000 2.569 248 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.259 248 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.259 248 G C 0.258 175.055 174.900 -0.172 0.000 1.263 248 G CA 0.650 45.676 45.100 -0.123 0.000 0.928 248 G HN 0.422 nan 8.290 nan 0.000 0.572 249 H N 0.657 119.716 119.070 -0.020 0.000 2.541 249 H HA 0.018 4.574 4.556 -0.000 0.000 0.289 249 H C 2.586 177.907 175.328 -0.011 0.000 1.054 249 H CA 1.592 57.633 56.048 -0.012 0.000 1.250 249 H CB -0.276 29.483 29.762 -0.005 0.000 1.369 249 H HN 0.584 nan 8.280 nan 0.000 0.578 250 I N -1.129 119.474 120.570 0.056 0.000 2.454 250 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 250 I C 1.487 177.605 176.117 0.002 0.000 1.156 250 I CA 1.469 62.786 61.300 0.028 0.000 1.433 250 I CB -0.298 37.708 38.000 0.009 0.000 1.082 250 I HN 0.210 nan 8.210 nan 0.000 0.432 251 Q N 0.814 120.596 119.800 -0.030 0.000 2.226 251 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 251 Q C 2.052 178.036 176.000 -0.028 0.000 0.975 251 Q CA 1.006 56.779 55.803 -0.051 0.000 0.866 251 Q CB -0.083 28.602 28.738 -0.087 0.000 0.915 251 Q HN 0.556 nan 8.270 nan 0.000 0.440 252 R N -0.112 120.390 120.500 0.004 0.000 2.276 252 R HA 0.113 4.453 4.340 -0.000 0.000 0.196 252 R C 0.787 177.115 176.300 0.046 0.000 0.961 252 R CA 0.536 56.659 56.100 0.038 0.000 1.024 252 R CB 0.336 30.692 30.300 0.093 0.000 0.940 252 R HN 0.104 nan 8.270 nan 0.000 0.480 253 G N -0.567 108.257 108.800 0.040 0.000 2.597 253 G HA2 0.560 4.520 3.960 -0.000 0.000 0.317 253 G HA3 0.560 4.520 3.960 -0.000 0.000 0.317 253 G C -0.413 174.503 174.900 0.026 0.000 1.230 253 G CA 0.041 45.164 45.100 0.038 0.000 0.996 253 G HN 0.296 nan 8.290 nan 0.000 0.490 254 G N -1.466 107.351 108.800 0.028 0.000 2.570 254 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 254 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 254 G C 0.010 174.927 174.900 0.029 0.000 1.257 254 G CA 0.083 45.197 45.100 0.023 0.000 0.846 254 G HN 1.562 nan 8.290 nan 0.000 0.627 255 S N 1.958 117.673 115.700 0.025 0.000 2.516 255 S HA 0.518 4.988 4.470 -0.000 0.000 0.282 255 S C -1.123 173.497 174.600 0.033 0.000 1.286 255 S CA -0.202 58.015 58.200 0.028 0.000 1.066 255 S CB 0.374 63.586 63.200 0.020 0.000 0.884 255 S HN 0.673 nan 8.310 nan 0.000 0.491 256 P HA 0.087 nan 4.420 nan 0.000 0.268 256 P C 0.214 177.546 177.300 0.053 0.000 1.205 256 P CA -0.413 62.721 63.100 0.057 0.000 0.771 256 P CB 0.391 32.133 31.700 0.070 0.000 0.858 257 V N 0.686 120.639 119.914 0.065 0.000 3.319 257 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 257 V C -1.533 174.596 176.094 0.059 0.000 1.094 257 V CA -1.453 60.880 62.300 0.055 0.000 1.106 257 V CB -0.693 31.165 31.823 0.059 0.000 1.099 257 V HN 0.325 nan 8.190 nan 0.000 0.476 258 P HA -0.174 nan 4.420 nan 0.000 0.215 258 P C 1.562 178.874 177.300 0.020 0.000 1.163 258 P CA 2.097 65.205 63.100 0.014 0.000 0.894 258 P CB -0.193 31.504 31.700 -0.005 0.000 0.791 259 Y N 0.732 120.969 120.300 -0.106 0.000 2.114 259 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 259 Y C 2.064 177.952 175.900 -0.021 0.000 1.165 259 Y CA 1.857 59.873 58.100 -0.140 0.000 1.148 259 Y CB -0.738 37.494 38.460 -0.380 0.000 0.972 259 Y HN -0.088 nan 8.280 nan 0.000 0.504 260 D N -0.383 120.171 120.400 0.258 0.000 2.117 260 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 260 D C 2.246 178.601 176.300 0.092 0.000 0.987 260 D CA 1.329 55.459 54.000 0.216 0.000 0.829 260 D CB -0.216 40.709 40.800 0.207 0.000 0.961 260 D HN 0.443 nan 8.370 nan 0.000 0.460 261 R N 0.158 120.691 120.500 0.054 0.000 2.081 261 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 261 R C 2.555 178.845 176.300 -0.016 0.000 1.131 261 R CA 0.743 56.857 56.100 0.023 0.000 0.960 261 R CB -0.225 30.083 30.300 0.014 0.000 0.856 261 R HN 0.259 nan 8.270 nan 0.000 0.436 262 I N 0.510 121.036 120.570 -0.073 0.000 2.133 262 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 262 I C 2.391 178.430 176.117 -0.130 0.000 1.074 262 I CA 0.783 62.008 61.300 -0.123 0.000 1.342 262 I CB -0.375 37.507 38.000 -0.196 0.000 1.053 262 I HN 0.090 nan 8.210 nan 0.000 0.404 263 L N 1.460 122.567 121.223 -0.193 0.000 1.997 263 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 263 L C 2.581 179.446 176.870 -0.008 0.000 1.074 263 L CA 2.391 57.163 54.840 -0.115 0.000 0.763 263 L CB -0.782 41.240 42.059 -0.062 0.000 0.890 263 L HN 0.257 nan 8.230 nan 0.000 0.434 264 A N -1.842 120.996 122.820 0.030 0.000 1.908 264 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 264 A C 2.386 179.995 177.584 0.041 0.000 1.181 264 A CA 2.109 54.179 52.037 0.055 0.000 0.627 264 A CB -0.946 18.096 19.000 0.069 0.000 0.818 264 A HN 0.562 nan 8.150 nan 0.000 0.445 265 S N -0.657 115.054 115.700 0.018 0.000 2.368 265 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 265 S C 2.092 176.703 174.600 0.019 0.000 1.029 265 S CA 1.337 59.547 58.200 0.017 0.000 0.988 265 S CB -0.250 62.950 63.200 -0.000 0.000 0.838 265 S HN 0.623 nan 8.310 nan 0.000 0.462 266 R N 0.556 121.055 120.500 -0.002 0.000 2.073 266 R HA 0.136 4.476 4.340 -0.000 0.000 0.229 266 R C 2.433 178.754 176.300 0.034 0.000 1.120 266 R CA 1.182 57.278 56.100 -0.006 0.000 0.967 266 R CB -0.291 29.973 30.300 -0.061 0.000 0.862 266 R HN 0.373 nan 8.270 nan 0.000 0.436 267 M N -0.419 119.204 119.600 0.039 0.000 2.099 267 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 267 M C 2.345 178.721 176.300 0.127 0.000 1.067 267 M CA 1.787 57.142 55.300 0.092 0.000 1.124 267 M CB -0.362 32.291 32.600 0.089 0.000 1.353 267 M HN 0.335 nan 8.290 nan 0.000 0.410 268 G N -0.439 108.414 108.800 0.090 0.000 2.471 268 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 268 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 268 G C 1.531 176.476 174.900 0.076 0.000 1.125 268 G CA 0.871 46.018 45.100 0.077 0.000 0.775 268 G HN 0.528 nan 8.290 nan 0.000 0.548 269 A N -0.207 122.666 122.820 0.089 0.000 1.935 269 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 269 A C 2.092 179.745 177.584 0.115 0.000 1.178 269 A CA 1.161 53.248 52.037 0.083 0.000 0.640 269 A CB -0.466 18.578 19.000 0.073 0.000 0.825 269 A HN 0.383 nan 8.150 nan 0.000 0.447 270 Y N 0.698 120.996 120.300 -0.003 0.000 2.373 270 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 270 Y C 2.506 178.392 175.900 -0.024 0.000 1.129 270 Y CA 0.703 58.796 58.100 -0.011 0.000 1.226 270 Y CB -0.286 38.168 38.460 -0.009 0.000 1.000 270 Y HN 0.310 nan 8.280 nan 0.000 0.549 271 A N 0.398 123.243 122.820 0.042 0.000 1.902 271 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 271 A C 2.107 179.641 177.584 -0.084 0.000 1.181 271 A CA 1.805 53.814 52.037 -0.048 0.000 0.623 271 A CB -0.845 18.162 19.000 0.012 0.000 0.818 271 A HN 0.446 nan 8.150 nan 0.000 0.443 272 I N 0.722 121.268 120.570 -0.041 0.000 2.142 272 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 272 I C 1.871 177.950 176.117 -0.063 0.000 1.078 272 I CA 1.705 62.985 61.300 -0.034 0.000 1.343 272 I CB -1.712 36.285 38.000 -0.004 0.000 1.046 272 I HN 0.281 nan 8.210 nan 0.000 0.405 273 D N 0.958 121.304 120.400 -0.090 0.000 2.123 273 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 273 D C 2.472 178.677 176.300 -0.157 0.000 0.992 273 D CA 1.008 54.942 54.000 -0.110 0.000 0.833 273 D CB -0.339 40.387 40.800 -0.125 0.000 0.954 273 D HN 0.283 nan 8.370 nan 0.000 0.455 274 L N 0.173 121.222 121.223 -0.289 0.000 2.017 274 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 274 L C 2.621 179.475 176.870 -0.026 0.000 1.073 274 L CA 0.719 55.393 54.840 -0.276 0.000 0.745 274 L CB -0.378 41.359 42.059 -0.537 0.000 0.894 274 L HN 0.082 nan 8.230 nan 0.000 0.432 275 L N -0.448 120.742 121.223 -0.055 0.000 2.012 275 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 275 L C 2.463 179.325 176.870 -0.014 0.000 1.073 275 L CA 1.314 56.143 54.840 -0.018 0.000 0.748 275 L CB -0.376 41.669 42.059 -0.022 0.000 0.891 275 L HN 0.314 nan 8.230 nan 0.000 0.431 276 L N -0.669 120.543 121.223 -0.019 0.000 2.362 276 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 276 L C 2.208 179.067 176.870 -0.018 0.000 1.134 276 L CA 0.659 55.488 54.840 -0.018 0.000 0.807 276 L CB -0.525 41.525 42.059 -0.016 0.000 0.927 276 L HN 0.230 nan 8.230 nan 0.000 0.447 277 A N -0.492 122.331 122.820 0.004 0.000 2.345 277 A HA 0.391 4.711 4.320 -0.000 0.000 0.225 277 A C 1.537 179.024 177.584 -0.163 0.000 1.243 277 A CA 0.510 52.546 52.037 -0.002 0.000 0.875 277 A CB -0.154 18.936 19.000 0.149 0.000 0.929 277 A HN 0.440 nan 8.150 nan 0.000 0.502 278 G N -1.164 107.562 108.800 -0.123 0.000 2.225 278 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 278 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 278 G C -0.173 174.579 174.900 -0.247 0.000 1.060 278 G CA 0.415 45.411 45.100 -0.174 0.000 0.833 278 G HN 0.442 nan 8.290 nan 0.000 0.498 279 Y N -0.392 119.835 120.300 -0.121 0.000 2.458 279 Y HA 0.665 5.215 4.550 0.000 0.000 0.322 279 Y C 1.077 176.914 175.900 -0.105 0.000 1.259 279 Y CA 0.183 58.202 58.100 -0.135 0.000 1.302 279 Y CB 1.930 40.239 38.460 -0.251 0.000 1.314 279 Y HN 0.564 nan 8.280 nan 0.000 0.509 280 G N -1.630 107.229 108.800 0.098 0.000 2.667 280 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 280 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 280 G C -0.136 174.796 174.900 0.054 0.000 1.467 280 G CA -0.242 44.888 45.100 0.049 0.000 0.852 280 G HN 1.161 nan 8.290 nan 0.000 0.521 281 G N 0.111 108.934 108.800 0.039 0.000 2.246 281 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.273 281 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.273 281 G C 0.286 175.196 174.900 0.016 0.000 1.055 281 G CA 0.687 45.808 45.100 0.035 0.000 0.851 281 G HN 0.685 nan 8.290 nan 0.000 0.500 282 R N -0.802 119.684 120.500 -0.023 0.000 2.778 282 R HA 0.753 5.093 4.340 -0.000 0.000 0.277 282 R C 0.306 176.532 176.300 -0.124 0.000 0.977 282 R CA -0.385 55.692 56.100 -0.040 0.000 0.950 282 R CB 1.025 31.275 30.300 -0.085 0.000 1.165 282 R HN 0.805 nan 8.270 nan 0.000 0.474 283 C N -0.769 118.470 119.300 -0.101 0.000 2.396 283 C HA 0.690 5.150 4.460 -0.000 0.000 0.321 283 C C 0.479 175.477 174.990 0.013 0.000 1.233 283 C CA -1.017 57.900 59.018 -0.168 0.000 1.440 283 C CB 0.626 28.152 27.740 -0.356 0.000 2.110 283 C HN 0.480 nan 8.230 nan 0.000 0.473 284 V N 3.452 123.399 119.914 0.056 0.000 2.881 284 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 284 V C 1.028 177.200 176.094 0.130 0.000 1.070 284 V CA 1.067 63.443 62.300 0.127 0.000 1.074 284 V CB 1.176 33.117 31.823 0.196 0.000 1.012 284 V HN 1.344 nan 8.190 nan 0.000 0.482 285 G N 2.128 110.975 108.800 0.078 0.000 2.695 285 G HA2 0.687 4.647 3.960 -0.000 0.000 0.290 285 G HA3 0.687 4.647 3.960 -0.000 0.000 0.290 285 G C -1.725 173.187 174.900 0.019 0.000 1.410 285 G CA -0.583 44.574 45.100 0.095 0.000 0.844 285 G HN 0.692 nan 8.290 nan 0.000 0.478 286 I N 0.314 120.913 120.570 0.049 0.000 2.439 286 I HA 0.464 4.634 4.170 -0.000 0.000 0.283 286 I C -0.986 175.156 176.117 0.042 0.000 1.023 286 I CA -0.567 60.755 61.300 0.036 0.000 1.100 286 I CB 1.509 39.574 38.000 0.109 0.000 1.238 286 I HN 0.432 nan 8.210 nan 0.000 0.445 287 Q N 5.966 125.775 119.800 0.015 0.000 2.310 287 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 287 Q C -0.262 175.746 176.000 0.013 0.000 1.025 287 Q CA -0.653 55.157 55.803 0.013 0.000 0.772 287 Q CB 1.690 30.442 28.738 0.022 0.000 1.253 287 Q HN 0.716 nan 8.270 nan 0.000 0.450 288 N N 2.787 121.502 118.700 0.025 0.000 2.710 288 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 288 N C -0.711 174.824 175.510 0.041 0.000 1.059 288 N CA 0.681 53.753 53.050 0.036 0.000 0.720 288 N CB -0.417 38.081 38.487 0.019 0.000 0.983 288 N HN 0.786 nan 8.380 nan 0.000 0.544 289 E N -3.579 116.656 120.200 0.059 0.000 4.129 289 E HA -0.218 4.132 4.350 -0.000 0.000 0.354 289 E C -0.676 175.915 176.600 -0.015 0.000 0.673 289 E CA 1.278 57.703 56.400 0.041 0.000 1.347 289 E CB -1.063 28.660 29.700 0.039 0.000 1.722 289 E HN 0.720 nan 8.360 nan 0.000 0.410 290 Q N 0.508 120.291 119.800 -0.030 0.000 2.309 290 Q HA 0.673 5.013 4.340 -0.000 0.000 0.264 290 Q C 0.052 175.972 176.000 -0.134 0.000 1.008 290 Q CA -0.545 55.210 55.803 -0.080 0.000 0.853 290 Q CB 1.684 30.383 28.738 -0.064 0.000 1.314 290 Q HN 0.061 nan 8.270 nan 0.000 0.448 291 L N 2.510 123.577 121.223 -0.261 0.000 2.410 291 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 291 L C -0.085 176.572 176.870 -0.355 0.000 1.144 291 L CA -0.480 54.068 54.840 -0.487 0.000 0.863 291 L CB 0.119 41.568 42.059 -1.017 0.000 1.140 291 L HN 0.566 nan 8.230 nan 0.000 0.463 292 V N 0.467 120.251 119.914 -0.216 0.000 3.141 292 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 292 V C -1.096 174.923 176.094 -0.125 0.000 1.157 292 V CA -0.791 61.410 62.300 -0.165 0.000 1.041 292 V CB 2.049 33.764 31.823 -0.181 0.000 1.071 292 V HN 0.902 nan 8.190 nan 0.000 0.441 293 H N -0.598 118.277 119.070 -0.325 0.000 2.974 293 H HA 0.843 5.399 4.556 -0.000 0.000 0.366 293 H C -1.238 173.767 175.328 -0.538 0.000 1.155 293 H CA -0.637 55.183 56.048 -0.380 0.000 1.186 293 H CB 1.535 31.166 29.762 -0.218 0.000 1.799 293 H HN 0.907 nan 8.280 nan 0.000 0.541 294 H N 0.940 120.068 119.070 0.096 0.000 2.907 294 H HA 0.255 4.811 4.556 -0.000 0.000 0.361 294 H C -0.922 174.455 175.328 0.082 0.000 1.194 294 H CA -0.989 55.094 56.048 0.058 0.000 1.152 294 H CB 1.849 31.634 29.762 0.038 0.000 1.867 294 H HN 0.781 nan 8.280 nan 0.000 0.561 295 D N 0.537 121.065 120.400 0.214 0.000 2.383 295 D HA 0.058 4.698 4.640 -0.000 0.000 0.252 295 D C 1.361 177.734 176.300 0.122 0.000 1.166 295 D CA -0.046 54.037 54.000 0.138 0.000 0.879 295 D CB 0.508 41.375 40.800 0.112 0.000 1.164 295 D HN 0.413 nan 8.370 nan 0.000 0.462 296 I N 3.650 124.267 120.570 0.077 0.000 2.236 296 I HA -0.341 3.829 4.170 -0.000 0.000 0.249 296 I C 1.850 178.033 176.117 0.109 0.000 1.102 296 I CA 0.936 62.276 61.300 0.068 0.000 1.365 296 I CB -0.200 37.809 38.000 0.015 0.000 1.051 296 I HN 0.625 nan 8.210 nan 0.000 0.420 297 I N 0.503 121.126 120.570 0.087 0.000 2.208 297 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 297 I C 1.886 178.043 176.117 0.066 0.000 1.097 297 I CA 1.501 62.845 61.300 0.074 0.000 1.363 297 I CB -0.577 37.456 38.000 0.056 0.000 1.051 297 I HN 0.216 nan 8.210 nan 0.000 0.413 298 D N 0.963 121.400 120.400 0.063 0.000 2.350 298 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 298 D C 2.052 178.368 176.300 0.028 0.000 0.968 298 D CA 1.295 55.316 54.000 0.035 0.000 0.894 298 D CB 0.136 40.950 40.800 0.023 0.000 0.909 298 D HN 0.456 nan 8.370 nan 0.000 0.520 299 A N 0.850 123.717 122.820 0.079 0.000 2.063 299 A HA 0.092 4.412 4.320 -0.000 0.000 0.211 299 A C 2.003 179.652 177.584 0.108 0.000 1.177 299 A CA -0.028 52.075 52.037 0.110 0.000 0.759 299 A CB -0.153 18.992 19.000 0.241 0.000 0.857 299 A HN 0.315 nan 8.150 nan 0.000 0.468 300 I N -4.676 115.962 120.570 0.114 0.000 3.976 300 I HA 0.631 4.801 4.170 -0.000 0.000 0.337 300 I C 0.154 176.294 176.117 0.038 0.000 1.359 300 I CA 0.763 62.113 61.300 0.083 0.000 1.098 300 I CB 0.228 38.305 38.000 0.128 0.000 1.027 300 I HN 0.239 nan 8.210 nan 0.000 0.394 301 E N 0.000 120.217 120.200 0.028 0.000 2.725 301 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 301 E CA 0.000 nan 56.400 nan 0.000 0.976 301 E CB 0.000 nan 29.700 nan 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440