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 1c3s_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVKLIGTLD YGKYRYPKNH PLKIPRVSLL LRFKDAMNLI DEKELIKSRP DATA SEQUENCE ATKEELLLFH TEDYINTLME AERSQSVPKG AREKYNIGGY ENPVSYAMFT DATA SEQUENCE GSSLATGSTV QAIEEFLKGN VAFNPAGGMH HAFKSRANGF CYINNPAVGI DATA SEQUENCE EYLRKKGFKR ILYIDLDAHH CDGVQEAFYD TDQVFVLSLH QSPEYAFPFE DATA SEQUENCE KGFLEEIGEG KGKGYNLNIP LPKGLNDNEF LFALEKSLEI VKEVFEPEVY DATA SEQUENCE LLQLGTDPLL EDYLSKFNLS NVAFLKAFNI VREVFGEGVY LGGGGYHPYA DATA SEQUENCE LARAWTLIWC ELSGREVPEK LNNKAKELLK SIDFEEFDDE VDRSYMLETL DATA SEQUENCE KDPWRGGEVR KEVKDTLEKA KA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.031 0.000 0.988 2 K CA 0.000 56.297 56.287 0.016 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 K N 0.486 120.913 120.400 0.046 0.000 2.123 3 K HA 0.807 5.127 4.320 -0.001 0.000 0.248 3 K C -0.375 176.282 176.600 0.094 0.000 0.969 3 K CA -1.246 55.080 56.287 0.066 0.000 0.882 3 K CB 2.287 34.832 32.500 0.074 0.000 1.080 3 K HN 0.281 nan 8.250 nan 0.000 0.441 4 V N 3.018 122.997 119.914 0.108 0.000 2.378 4 V HA 0.281 4.401 4.120 -0.001 0.000 0.288 4 V C -0.491 175.788 176.094 0.307 0.000 1.016 4 V CA -0.880 61.506 62.300 0.143 0.000 0.840 4 V CB 1.014 32.818 31.823 -0.033 0.000 0.994 4 V HN 0.593 nan 8.190 nan 0.000 0.431 5 K N 4.546 125.164 120.400 0.362 0.000 2.259 5 K HA 0.629 4.948 4.320 -0.001 0.000 0.249 5 K C -1.004 175.840 176.600 0.408 0.000 0.942 5 K CA -0.660 55.850 56.287 0.371 0.000 0.816 5 K CB 3.121 35.742 32.500 0.201 0.000 1.155 5 K HN 0.566 nan 8.250 nan 0.000 0.428 6 L N 3.642 124.954 121.223 0.148 0.000 2.313 6 L HA 0.504 4.844 4.340 -0.001 0.000 0.283 6 L C -0.843 175.955 176.870 -0.120 0.000 1.013 6 L CA -0.793 53.974 54.840 -0.122 0.000 0.816 6 L CB 0.860 42.470 42.059 -0.749 0.000 1.236 6 L HN 0.548 nan 8.230 nan 0.000 0.419 7 I N 5.091 125.587 120.570 -0.123 0.000 2.315 7 I HA 0.613 4.783 4.170 -0.001 0.000 0.291 7 I C 0.534 176.574 176.117 -0.129 0.000 1.006 7 I CA -0.134 61.104 61.300 -0.104 0.000 1.265 7 I CB 1.286 39.240 38.000 -0.077 0.000 1.387 7 I HN 0.764 nan 8.210 nan 0.000 0.475 8 G N 3.355 112.107 108.800 -0.079 0.000 2.488 8 G HA2 0.568 4.528 3.960 -0.001 0.000 0.301 8 G HA3 0.568 4.528 3.960 -0.001 0.000 0.301 8 G C -1.396 173.478 174.900 -0.042 0.000 1.339 8 G CA -0.353 44.739 45.100 -0.013 0.000 0.803 8 G HN 0.503 nan 8.290 nan 0.000 0.482 9 T N -0.993 113.545 114.554 -0.026 0.000 2.893 9 T HA 0.376 4.725 4.350 -0.001 0.000 0.337 9 T C -0.173 174.477 174.700 -0.083 0.000 1.587 9 T CA -0.568 61.458 62.100 -0.123 0.000 1.066 9 T CB 1.193 69.904 68.868 -0.261 0.000 1.414 9 T HN 0.446 nan 8.240 nan 0.000 0.488 10 L N 2.235 123.398 121.223 -0.100 0.000 2.599 10 L HA 0.213 4.552 4.340 -0.001 0.000 0.230 10 L C 1.677 178.457 176.870 -0.149 0.000 1.141 10 L CA 0.958 55.751 54.840 -0.078 0.000 0.877 10 L CB -0.899 41.117 42.059 -0.070 0.000 1.009 10 L HN 0.701 nan 8.230 nan 0.000 0.447 11 D N -0.655 119.591 120.400 -0.256 0.000 2.269 11 D HA -0.176 4.464 4.640 -0.001 0.000 0.208 11 D C 2.066 178.017 176.300 -0.581 0.000 0.963 11 D CA 0.892 54.647 54.000 -0.408 0.000 0.864 11 D CB 0.094 40.667 40.800 -0.379 0.000 0.936 11 D HN 0.330 nan 8.370 nan 0.000 0.505 12 Y N 1.396 121.531 120.300 -0.274 0.000 2.151 12 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 12 Y C 2.721 178.470 175.900 -0.251 0.000 1.166 12 Y CA 1.072 59.055 58.100 -0.195 0.000 1.163 12 Y CB -0.575 37.855 38.460 -0.050 0.000 0.974 12 Y HN 0.027 nan 8.280 nan 0.000 0.511 13 G N -0.200 108.569 108.800 -0.051 0.000 2.549 13 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.222 13 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.222 13 G C 1.602 176.426 174.900 -0.127 0.000 1.100 13 G CA 0.931 45.994 45.100 -0.062 0.000 0.739 13 G HN 0.202 nan 8.290 nan 0.000 0.577 14 K N -0.353 119.846 120.400 -0.335 0.000 2.374 14 K HA 0.157 4.476 4.320 -0.001 0.000 0.196 14 K C -0.141 176.389 176.600 -0.117 0.000 1.023 14 K CA -0.090 56.013 56.287 -0.307 0.000 1.103 14 K CB 0.427 32.663 32.500 -0.441 0.000 0.848 14 K HN 0.596 nan 8.250 nan 0.000 0.528 15 Y N 1.534 121.878 120.300 0.074 0.000 2.631 15 Y HA 0.285 4.835 4.550 -0.001 0.000 0.361 15 Y C 0.378 176.349 175.900 0.119 0.000 0.941 15 Y CA -1.068 57.086 58.100 0.091 0.000 1.327 15 Y CB 0.484 39.005 38.460 0.102 0.000 1.299 15 Y HN -0.304 nan 8.280 nan 0.000 0.578 16 R N -0.220 120.411 120.500 0.218 0.000 2.543 16 R HA 0.268 4.607 4.340 -0.001 0.000 0.268 16 R C -0.682 175.753 176.300 0.224 0.000 1.067 16 R CA -0.785 55.454 56.100 0.232 0.000 1.142 16 R CB 0.650 31.039 30.300 0.148 0.000 1.110 16 R HN 0.232 nan 8.270 nan 0.000 0.549 17 Y N 0.529 120.795 120.300 -0.057 0.000 2.298 17 Y HA 0.253 4.802 4.550 -0.001 0.000 0.329 17 Y C -1.525 174.334 175.900 -0.068 0.000 1.293 17 Y CA -2.239 55.756 58.100 -0.175 0.000 1.388 17 Y CB -0.329 37.813 38.460 -0.529 0.000 1.309 17 Y HN 0.349 nan 8.280 nan 0.000 0.544 18 P HA 0.026 nan 4.420 nan 0.000 0.267 18 P C 0.204 177.587 177.300 0.137 0.000 1.200 18 P CA 0.119 63.275 63.100 0.094 0.000 0.772 18 P CB 0.662 32.406 31.700 0.073 0.000 0.855 19 K N 2.554 123.022 120.400 0.112 0.000 2.081 19 K HA -0.322 3.998 4.320 -0.001 0.000 0.222 19 K C 1.239 177.915 176.600 0.126 0.000 1.055 19 K CA 2.683 59.033 56.287 0.106 0.000 0.954 19 K CB -1.020 31.530 32.500 0.083 0.000 0.732 19 K HN 0.631 nan 8.250 nan 0.000 0.458 20 N N 0.287 119.080 118.700 0.154 0.000 2.626 20 N HA -0.099 4.640 4.740 -0.001 0.000 0.193 20 N C -0.036 175.610 175.510 0.227 0.000 1.213 20 N CA 0.501 53.670 53.050 0.199 0.000 0.914 20 N CB -0.174 38.469 38.487 0.259 0.000 0.994 20 N HN 0.327 nan 8.380 nan 0.000 0.447 21 H N -0.847 118.243 119.070 0.034 0.000 2.469 21 H HA 0.288 4.844 4.556 -0.001 0.000 0.342 21 H C -1.738 173.516 175.328 -0.124 0.000 1.115 21 H CA -2.215 53.751 56.048 -0.137 0.000 1.204 21 H CB 1.867 31.506 29.762 -0.204 0.000 1.492 21 H HN -0.186 nan 8.280 nan 0.000 0.499 22 P HA -0.193 nan 4.420 nan 0.000 0.217 22 P C 0.657 178.046 177.300 0.148 0.000 1.151 22 P CA 1.326 64.412 63.100 -0.023 0.000 0.849 22 P CB 0.243 31.837 31.700 -0.177 0.000 0.787 23 L N -0.704 120.568 121.223 0.082 0.000 2.682 23 L HA 0.059 4.398 4.340 -0.001 0.000 0.240 23 L C 2.127 178.985 176.870 -0.020 0.000 1.178 23 L CA 0.253 55.002 54.840 -0.151 0.000 0.970 23 L CB -0.559 40.966 42.059 -0.889 0.000 1.179 23 L HN 0.008 nan 8.230 nan 0.000 0.435 24 K N 2.098 122.556 120.400 0.097 0.000 2.217 24 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 24 K C 1.018 177.676 176.600 0.097 0.000 1.051 24 K CA 0.432 56.795 56.287 0.126 0.000 0.952 24 K CB 0.068 32.649 32.500 0.136 0.000 0.736 24 K HN 0.458 nan 8.250 nan 0.000 0.453 25 I N 0.248 120.866 120.570 0.080 0.000 2.945 25 I HA 0.238 4.408 4.170 -0.001 0.000 0.292 25 I C -2.475 173.652 176.117 0.017 0.000 1.093 25 I CA -2.425 58.907 61.300 0.053 0.000 1.336 25 I CB 0.232 38.250 38.000 0.030 0.000 1.435 25 I HN -0.175 nan 8.210 nan 0.000 0.593 26 P HA 0.373 nan 4.420 nan 0.000 0.278 26 P C -0.754 176.525 177.300 -0.035 0.000 1.238 26 P CA -0.373 62.726 63.100 -0.001 0.000 0.794 26 P CB 1.245 32.947 31.700 0.003 0.000 0.955 27 R N 1.288 121.775 120.500 -0.022 0.000 3.609 27 R HA 0.161 4.500 4.340 -0.001 0.000 0.149 27 R C 1.497 177.833 176.300 0.061 0.000 0.948 27 R CA 0.062 56.148 56.100 -0.022 0.000 1.014 27 R CB -0.543 29.723 30.300 -0.058 0.000 1.404 27 R HN 0.127 nan 8.270 nan 0.000 0.493 28 V N 1.949 121.869 119.914 0.009 0.000 2.649 28 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 28 V C 2.257 178.367 176.094 0.026 0.000 1.054 28 V CA 2.100 64.383 62.300 -0.029 0.000 1.073 28 V CB 0.235 31.910 31.823 -0.246 0.000 0.699 28 V HN 0.459 nan 8.190 nan 0.000 0.463 29 S N 0.236 115.971 115.700 0.059 0.000 2.402 29 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 29 S C 2.018 176.636 174.600 0.031 0.000 1.021 29 S CA 1.036 59.267 58.200 0.050 0.000 0.974 29 S CB -0.367 62.857 63.200 0.040 0.000 0.800 29 S HN 0.432 nan 8.310 nan 0.000 0.484 30 L N 0.831 122.072 121.223 0.030 0.000 2.179 30 L HA 0.197 4.536 4.340 -0.001 0.000 0.208 30 L C 2.212 179.123 176.870 0.068 0.000 1.096 30 L CA 1.224 56.082 54.840 0.031 0.000 0.779 30 L CB -0.790 41.261 42.059 -0.013 0.000 0.922 30 L HN 0.415 nan 8.230 nan 0.000 0.443 31 L N -0.238 121.029 121.223 0.073 0.000 2.017 31 L HA -0.264 4.075 4.340 -0.001 0.000 0.208 31 L C 2.681 179.622 176.870 0.119 0.000 1.073 31 L CA 1.425 56.338 54.840 0.122 0.000 0.745 31 L CB -0.208 41.931 42.059 0.133 0.000 0.894 31 L HN 0.293 nan 8.230 nan 0.000 0.432 32 L N -0.665 120.576 121.223 0.030 0.000 2.012 32 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 32 L C 2.823 179.707 176.870 0.024 0.000 1.073 32 L CA 1.358 56.190 54.840 -0.015 0.000 0.748 32 L CB -0.605 41.427 42.059 -0.045 0.000 0.891 32 L HN 0.260 nan 8.230 nan 0.000 0.431 33 R N -0.930 119.600 120.500 0.050 0.000 2.096 33 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 33 R C 2.267 178.616 176.300 0.081 0.000 1.127 33 R CA 1.609 57.739 56.100 0.049 0.000 0.968 33 R CB -0.447 29.882 30.300 0.048 0.000 0.861 33 R HN 0.220 nan 8.270 nan 0.000 0.440 34 F N 1.985 121.920 119.950 -0.025 0.000 2.051 34 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 34 F C 1.988 177.787 175.800 -0.002 0.000 1.122 34 F CA 1.597 59.586 58.000 -0.018 0.000 1.201 34 F CB -0.062 38.933 39.000 -0.009 0.000 0.978 34 F HN -0.224 nan 8.300 nan 0.000 0.472 35 K N -0.368 120.091 120.400 0.097 0.000 2.280 35 K HA -0.200 4.120 4.320 -0.001 0.000 0.202 35 K C 1.670 178.242 176.600 -0.047 0.000 1.047 35 K CA 1.418 57.708 56.287 0.005 0.000 0.942 35 K CB -0.362 32.184 32.500 0.076 0.000 0.739 35 K HN 0.326 nan 8.250 nan 0.000 0.457 36 D N 0.708 121.083 120.400 -0.042 0.000 2.149 36 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 36 D C 1.704 177.963 176.300 -0.069 0.000 0.972 36 D CA 1.075 55.051 54.000 -0.040 0.000 0.835 36 D CB 0.115 40.897 40.800 -0.029 0.000 0.966 36 D HN 0.142 nan 8.370 nan 0.000 0.476 37 A N -0.025 122.725 122.820 -0.116 0.000 1.968 37 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 37 A C 1.992 179.464 177.584 -0.186 0.000 1.169 37 A CA 0.896 52.847 52.037 -0.144 0.000 0.638 37 A CB -0.348 18.551 19.000 -0.169 0.000 0.812 37 A HN 0.236 nan 8.150 nan 0.000 0.446 38 M N -0.036 119.411 119.600 -0.255 0.000 2.561 38 M HA 0.086 4.566 4.480 -0.001 0.000 0.238 38 M C -0.252 175.993 176.300 -0.091 0.000 1.131 38 M CA 0.132 55.301 55.300 -0.219 0.000 1.046 38 M CB -1.013 31.404 32.600 -0.304 0.000 1.532 38 M HN 0.463 nan 8.290 nan 0.000 0.497 39 N N 1.618 120.282 118.700 -0.060 0.000 2.696 39 N HA -0.179 4.561 4.740 -0.001 0.000 0.256 39 N C -0.130 175.402 175.510 0.036 0.000 1.031 39 N CA 0.475 53.520 53.050 -0.008 0.000 0.730 39 N CB -1.702 36.779 38.487 -0.010 0.000 0.894 39 N HN 0.434 nan 8.380 nan 0.000 0.544 40 L N -0.582 120.687 121.223 0.077 0.000 3.229 40 L HA 0.433 4.773 4.340 -0.001 0.000 0.286 40 L C -0.010 177.069 176.870 0.348 0.000 1.239 40 L CA -0.276 54.675 54.840 0.185 0.000 1.035 40 L CB 0.485 42.674 42.059 0.216 0.000 1.408 40 L HN 0.220 nan 8.230 nan 0.000 0.593 41 I N -1.082 119.623 120.570 0.225 0.000 2.775 41 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 41 I C -1.718 174.477 176.117 0.131 0.000 1.287 41 I CA -0.204 61.240 61.300 0.240 0.000 1.029 41 I CB 2.347 40.347 38.000 0.000 0.000 1.282 41 I HN -0.129 nan 8.210 nan 0.000 0.426 42 D N 5.193 125.680 120.400 0.146 0.000 2.419 42 D HA 0.349 4.989 4.640 -0.001 0.000 0.234 42 D C 0.370 176.710 176.300 0.066 0.000 1.014 42 D CA -0.392 53.662 54.000 0.089 0.000 0.919 42 D CB 1.817 42.673 40.800 0.094 0.000 1.366 42 D HN 0.573 nan 8.370 nan 0.000 0.490 43 E N 0.407 120.631 120.200 0.039 0.000 2.085 43 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 43 E C 1.082 177.704 176.600 0.036 0.000 0.994 43 E CA 1.100 57.514 56.400 0.023 0.000 0.801 43 E CB 0.083 29.791 29.700 0.014 0.000 0.743 43 E HN 0.280 nan 8.360 nan 0.000 0.453 44 K N 0.611 121.042 120.400 0.052 0.000 2.519 44 K HA -0.121 4.198 4.320 -0.001 0.000 0.196 44 K C 1.400 178.053 176.600 0.088 0.000 1.041 44 K CA 0.788 57.111 56.287 0.060 0.000 0.954 44 K CB 0.050 32.584 32.500 0.057 0.000 0.774 44 K HN 0.212 nan 8.250 nan 0.000 0.480 45 E N 0.120 120.390 120.200 0.118 0.000 2.460 45 E HA 0.035 4.384 4.350 -0.001 0.000 0.200 45 E C -0.314 176.360 176.600 0.124 0.000 1.011 45 E CA -0.223 56.294 56.400 0.194 0.000 0.912 45 E CB 0.445 30.364 29.700 0.364 0.000 0.953 45 E HN 0.004 nan 8.360 nan 0.000 0.494 46 L N 1.803 123.047 121.223 0.036 0.000 2.325 46 L HA 0.298 4.638 4.340 -0.001 0.000 0.279 46 L C -0.933 175.929 176.870 -0.012 0.000 1.054 46 L CA -0.458 54.362 54.840 -0.034 0.000 0.804 46 L CB 0.858 42.877 42.059 -0.067 0.000 1.200 46 L HN -0.129 nan 8.230 nan 0.000 0.436 47 I N 4.387 124.942 120.570 -0.025 0.000 2.465 47 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 47 I C -0.034 176.060 176.117 -0.038 0.000 1.014 47 I CA -0.737 60.554 61.300 -0.016 0.000 1.093 47 I CB 1.491 39.492 38.000 0.001 0.000 1.267 47 I HN 0.648 nan 8.210 nan 0.000 0.431 48 K N 4.133 124.510 120.400 -0.038 0.000 2.368 48 K HA 0.231 4.551 4.320 -0.001 0.000 0.282 48 K C -0.009 176.556 176.600 -0.058 0.000 1.035 48 K CA -0.117 56.136 56.287 -0.056 0.000 0.973 48 K CB 0.705 33.173 32.500 -0.053 0.000 0.957 48 K HN 0.616 nan 8.250 nan 0.000 0.474 49 S N 3.380 119.031 115.700 -0.081 0.000 2.562 49 S HA 0.091 4.561 4.470 -0.001 0.000 0.281 49 S C -0.110 174.443 174.600 -0.078 0.000 1.333 49 S CA -0.469 57.687 58.200 -0.074 0.000 1.052 49 S CB 0.476 63.617 63.200 -0.098 0.000 0.884 49 S HN 0.685 nan 8.310 nan 0.000 0.506 50 R N 1.632 122.099 120.500 -0.054 0.000 2.778 50 R HA 0.654 4.993 4.340 -0.001 0.000 0.277 50 R C -3.436 172.834 176.300 -0.050 0.000 0.977 50 R CA -2.405 53.666 56.100 -0.048 0.000 0.950 50 R CB 0.440 30.722 30.300 -0.030 0.000 1.165 50 R HN 0.226 nan 8.270 nan 0.000 0.474 51 P HA 0.113 nan 4.420 nan 0.000 0.275 51 P C -0.774 176.497 177.300 -0.049 0.000 1.227 51 P CA -0.238 62.819 63.100 -0.071 0.000 0.781 51 P CB 1.236 32.893 31.700 -0.071 0.000 0.906 52 A N 2.684 125.467 122.820 -0.061 0.000 2.445 52 A HA 0.413 4.732 4.320 -0.001 0.000 0.242 52 A C 0.677 178.267 177.584 0.009 0.000 1.075 52 A CA 0.091 52.116 52.037 -0.020 0.000 0.777 52 A CB -0.567 18.425 19.000 -0.014 0.000 1.013 52 A HN 0.623 nan 8.150 nan 0.000 0.493 53 T N -0.232 114.349 114.554 0.044 0.000 2.904 53 T HA 0.288 4.638 4.350 -0.001 0.000 0.290 53 T C 0.995 175.750 174.700 0.091 0.000 1.018 53 T CA -0.058 62.081 62.100 0.064 0.000 1.075 53 T CB 0.958 69.866 68.868 0.068 0.000 0.986 53 T HN 0.651 nan 8.240 nan 0.000 0.523 54 K N 0.862 121.322 120.400 0.101 0.000 2.127 54 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 54 K C 2.139 178.806 176.600 0.111 0.000 1.047 54 K CA 2.162 58.518 56.287 0.115 0.000 0.927 54 K CB -0.463 32.087 32.500 0.084 0.000 0.716 54 K HN 0.855 nan 8.250 nan 0.000 0.450 55 E N 0.265 120.524 120.200 0.099 0.000 2.051 55 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 55 E C 1.696 178.376 176.600 0.133 0.000 0.991 55 E CA 1.561 58.023 56.400 0.104 0.000 0.799 55 E CB -0.041 29.714 29.700 0.091 0.000 0.748 55 E HN 0.494 nan 8.360 nan 0.000 0.449 56 E N 0.364 120.649 120.200 0.141 0.000 2.077 56 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 56 E C 2.295 179.012 176.600 0.195 0.000 0.989 56 E CA 1.069 57.573 56.400 0.172 0.000 0.800 56 E CB -0.099 29.687 29.700 0.142 0.000 0.746 56 E HN 0.342 nan 8.360 nan 0.000 0.452 57 L N 0.608 121.946 121.223 0.191 0.000 2.141 57 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 57 L C 2.226 179.270 176.870 0.291 0.000 1.094 57 L CA 0.717 55.717 54.840 0.266 0.000 0.763 57 L CB -0.276 41.919 42.059 0.226 0.000 0.908 57 L HN 0.163 nan 8.230 nan 0.000 0.437 58 L N -0.345 121.002 121.223 0.207 0.000 2.610 58 L HA -0.085 4.255 4.340 -0.001 0.000 0.232 58 L C 2.020 178.989 176.870 0.165 0.000 1.149 58 L CA 0.227 55.169 54.840 0.170 0.000 0.872 58 L CB -0.205 41.927 42.059 0.123 0.000 0.992 58 L HN 0.314 nan 8.230 nan 0.000 0.447 59 L N -1.392 119.952 121.223 0.201 0.000 2.551 59 L HA -0.131 4.209 4.340 -0.001 0.000 0.228 59 L C 1.732 178.756 176.870 0.258 0.000 1.153 59 L CA 0.907 55.869 54.840 0.203 0.000 0.851 59 L CB -0.108 42.084 42.059 0.222 0.000 0.959 59 L HN 0.311 nan 8.230 nan 0.000 0.451 60 F N -1.968 118.014 119.950 0.054 0.000 2.072 60 F HA 0.225 4.752 4.527 -0.001 0.000 0.284 60 F C 0.853 176.615 175.800 -0.063 0.000 0.941 60 F CA -0.531 57.434 58.000 -0.057 0.000 1.151 60 F CB 0.319 39.224 39.000 -0.159 0.000 1.308 60 F HN -0.132 nan 8.300 nan 0.000 0.677 61 H N 1.321 120.318 119.070 -0.121 0.000 2.629 61 H HA 0.410 4.966 4.556 -0.001 0.000 0.357 61 H C 0.299 175.614 175.328 -0.022 0.000 1.121 61 H CA 0.577 56.532 56.048 -0.155 0.000 1.406 61 H CB 0.899 30.761 29.762 0.167 0.000 1.456 61 H HN 0.196 nan 8.280 nan 0.000 0.579 62 T N -0.131 114.509 114.554 0.143 0.000 2.907 62 T HA 0.056 4.405 4.350 -0.001 0.000 0.298 62 T C 1.108 175.898 174.700 0.151 0.000 1.017 62 T CA -0.823 61.349 62.100 0.120 0.000 1.118 62 T CB 1.045 69.977 68.868 0.107 0.000 0.948 62 T HN 0.696 nan 8.240 nan 0.000 0.531 63 E N 1.657 121.911 120.200 0.091 0.000 2.065 63 E HA -0.263 4.087 4.350 -0.001 0.000 0.201 63 E C 1.867 178.480 176.600 0.021 0.000 1.016 63 E CA 1.865 58.295 56.400 0.050 0.000 0.818 63 E CB -0.153 29.567 29.700 0.032 0.000 0.749 63 E HN 0.940 nan 8.360 nan 0.000 0.453 64 D N 0.468 120.906 120.400 0.063 0.000 2.133 64 D HA -0.262 4.378 4.640 -0.001 0.000 0.195 64 D C 1.953 178.219 176.300 -0.057 0.000 0.997 64 D CA 1.324 55.357 54.000 0.056 0.000 0.840 64 D CB -0.876 40.030 40.800 0.177 0.000 0.947 64 D HN 0.308 nan 8.370 nan 0.000 0.452 65 Y N 0.949 121.188 120.300 -0.101 0.000 2.293 65 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 65 Y C 2.112 177.844 175.900 -0.281 0.000 1.137 65 Y CA 0.880 58.790 58.100 -0.316 0.000 1.202 65 Y CB -0.105 38.374 38.460 0.031 0.000 0.990 65 Y HN -0.108 nan 8.280 nan 0.000 0.537 66 I N 0.471 120.858 120.570 -0.304 0.000 2.277 66 I HA -0.249 3.920 4.170 -0.001 0.000 0.243 66 I C 1.746 177.620 176.117 -0.405 0.000 1.094 66 I CA 1.083 62.170 61.300 -0.355 0.000 1.393 66 I CB -1.333 36.610 38.000 -0.094 0.000 1.078 66 I HN 0.288 nan 8.210 nan 0.000 0.417 67 N N 0.687 119.208 118.700 -0.297 0.000 2.289 67 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 67 N C 1.735 177.034 175.510 -0.352 0.000 1.016 67 N CA 1.447 54.319 53.050 -0.298 0.000 0.872 67 N CB -0.428 37.951 38.487 -0.179 0.000 0.973 67 N HN 0.361 nan 8.380 nan 0.000 0.433 68 T N 1.671 115.973 114.554 -0.420 0.000 2.821 68 T HA 0.060 4.409 4.350 -0.001 0.000 0.267 68 T C 2.156 176.603 174.700 -0.421 0.000 1.046 68 T CA 0.439 62.279 62.100 -0.433 0.000 1.139 68 T CB -0.029 68.408 68.868 -0.718 0.000 0.871 68 T HN 0.143 nan 8.240 nan 0.000 0.454 69 L N 0.254 121.162 121.223 -0.526 0.000 2.027 69 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 69 L C 2.686 179.253 176.870 -0.506 0.000 1.074 69 L CA 1.255 55.822 54.840 -0.455 0.000 0.745 69 L CB -0.494 41.320 42.059 -0.409 0.000 0.898 69 L HN 0.302 nan 8.230 nan 0.000 0.433 70 M N -0.751 118.407 119.600 -0.737 0.000 2.117 70 M HA -0.211 4.269 4.480 -0.001 0.000 0.262 70 M C 2.194 178.228 176.300 -0.442 0.000 1.065 70 M CA 1.544 56.356 55.300 -0.814 0.000 1.114 70 M CB -0.378 31.685 32.600 -0.894 0.000 1.361 70 M HN 0.122 nan 8.290 nan 0.000 0.408 71 E N 0.931 120.923 120.200 -0.348 0.000 2.072 71 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 71 E C 1.907 178.382 176.600 -0.208 0.000 0.985 71 E CA 1.817 58.077 56.400 -0.233 0.000 0.801 71 E CB -0.164 29.424 29.700 -0.186 0.000 0.750 71 E HN 0.381 nan 8.360 nan 0.000 0.452 72 A N 0.662 123.347 122.820 -0.226 0.000 1.933 72 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 72 A C 2.223 179.660 177.584 -0.245 0.000 1.175 72 A CA 1.798 53.718 52.037 -0.196 0.000 0.628 72 A CB -0.682 18.213 19.000 -0.175 0.000 0.814 72 A HN 0.455 nan 8.150 nan 0.000 0.444 73 E N 0.211 120.229 120.200 -0.303 0.000 2.015 73 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 73 E C 2.331 178.713 176.600 -0.364 0.000 0.991 73 E CA 1.358 57.520 56.400 -0.396 0.000 0.802 73 E CB -0.242 29.252 29.700 -0.344 0.000 0.759 73 E HN 0.701 nan 8.360 nan 0.000 0.447 74 R N 0.523 120.902 120.500 -0.202 0.000 2.120 74 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 74 R C 2.265 178.525 176.300 -0.067 0.000 1.123 74 R CA 1.718 57.775 56.100 -0.072 0.000 0.975 74 R CB -0.616 29.654 30.300 -0.050 0.000 0.866 74 R HN 0.153 nan 8.270 nan 0.000 0.446 75 S N -0.095 115.542 115.700 -0.105 0.000 2.562 75 S HA -0.054 4.415 4.470 -0.001 0.000 0.221 75 S C 0.660 175.206 174.600 -0.090 0.000 0.975 75 S CA 0.269 58.423 58.200 -0.076 0.000 0.918 75 S CB 0.065 63.219 63.200 -0.076 0.000 0.772 75 S HN 0.456 nan 8.310 nan 0.000 0.531 76 Q N 0.796 120.500 119.800 -0.159 0.000 2.435 76 Q HA -0.162 4.178 4.340 -0.001 0.000 0.312 76 Q C -0.611 175.315 176.000 -0.122 0.000 1.333 76 Q CA 0.747 56.433 55.803 -0.195 0.000 0.883 76 Q CB -2.005 26.648 28.738 -0.141 0.000 1.170 76 Q HN 0.660 nan 8.270 nan 0.000 0.443 77 S N -1.908 113.724 115.700 -0.112 0.000 2.685 77 S HA 0.784 5.254 4.470 -0.001 0.000 0.282 77 S C -1.046 173.519 174.600 -0.058 0.000 1.159 77 S CA -0.354 57.805 58.200 -0.067 0.000 0.833 77 S CB 2.063 65.235 63.200 -0.047 0.000 1.151 77 S HN 0.111 nan 8.310 nan 0.000 0.485 78 V N 2.970 122.871 119.914 -0.021 0.000 2.311 78 V HA 0.361 4.480 4.120 -0.001 0.000 0.275 78 V C -2.339 173.763 176.094 0.014 0.000 1.022 78 V CA -1.602 60.702 62.300 0.007 0.000 0.830 78 V CB 0.312 32.156 31.823 0.034 0.000 1.012 78 V HN 0.637 nan 8.190 nan 0.000 0.452 79 P HA 0.147 nan 4.420 nan 0.000 0.269 79 P C -0.263 177.066 177.300 0.048 0.000 1.215 79 P CA -0.568 62.543 63.100 0.019 0.000 0.780 79 P CB 0.478 32.183 31.700 0.008 0.000 0.898 80 K N 1.798 122.221 120.400 0.037 0.000 2.491 80 K HA 0.200 4.519 4.320 -0.001 0.000 0.279 80 K C 1.203 177.840 176.600 0.061 0.000 1.026 80 K CA 1.293 57.604 56.287 0.040 0.000 1.070 80 K CB -1.007 31.510 32.500 0.027 0.000 0.887 80 K HN 0.696 nan 8.250 nan 0.000 0.481 81 G N 2.529 111.362 108.800 0.056 0.000 2.189 81 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.267 81 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.267 81 G C 0.883 175.841 174.900 0.097 0.000 0.975 81 G CA 0.755 45.887 45.100 0.054 0.000 0.644 81 G HN 0.890 nan 8.290 nan 0.000 0.537 82 A N -0.501 122.417 122.820 0.163 0.000 1.975 82 A HA 0.303 4.623 4.320 -0.001 0.000 0.215 82 A C 2.276 180.010 177.584 0.250 0.000 1.170 82 A CA 1.931 54.161 52.037 0.322 0.000 0.656 82 A CB -0.312 18.848 19.000 0.266 0.000 0.821 82 A HN 0.305 nan 8.150 nan 0.000 0.449 83 R N 0.595 121.185 120.500 0.149 0.000 2.083 83 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 83 R C 1.985 178.343 176.300 0.096 0.000 1.137 83 R CA 2.139 58.314 56.100 0.126 0.000 0.951 83 R CB -0.644 29.710 30.300 0.090 0.000 0.851 83 R HN 0.775 nan 8.270 nan 0.000 0.434 84 E N -0.038 120.192 120.200 0.049 0.000 2.028 84 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 84 E C 1.842 178.407 176.600 -0.058 0.000 0.984 84 E CA 1.398 57.799 56.400 0.001 0.000 0.800 84 E CB -0.067 29.624 29.700 -0.016 0.000 0.758 84 E HN 0.062 nan 8.360 nan 0.000 0.448 85 K N -0.547 119.766 120.400 -0.145 0.000 2.097 85 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 85 K C 1.068 177.375 176.600 -0.487 0.000 1.050 85 K CA 1.510 57.557 56.287 -0.400 0.000 0.938 85 K CB -0.107 31.994 32.500 -0.665 0.000 0.718 85 K HN 0.245 nan 8.250 nan 0.000 0.442 86 Y N -0.486 119.868 120.300 0.091 0.000 2.500 86 Y HA 0.316 4.866 4.550 -0.001 0.000 0.246 86 Y C -0.060 175.937 175.900 0.161 0.000 1.146 86 Y CA -0.177 58.010 58.100 0.146 0.000 1.230 86 Y CB -0.066 38.570 38.460 0.292 0.000 1.214 86 Y HN 0.146 nan 8.280 nan 0.000 0.526 87 N N 1.057 119.894 118.700 0.230 0.000 2.758 87 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 87 N C -1.076 174.577 175.510 0.239 0.000 1.076 87 N CA -0.181 52.988 53.050 0.198 0.000 0.696 87 N CB -0.526 38.069 38.487 0.180 0.000 0.979 87 N HN 0.026 nan 8.380 nan 0.000 0.550 88 I N -0.039 120.690 120.570 0.265 0.000 2.562 88 I HA 0.403 4.573 4.170 -0.001 0.000 0.301 88 I C 1.702 177.931 176.117 0.186 0.000 1.003 88 I CA 0.886 62.343 61.300 0.262 0.000 1.127 88 I CB 1.121 39.287 38.000 0.276 0.000 1.304 88 I HN 0.347 nan 8.210 nan 0.000 0.446 89 G N 4.128 113.027 108.800 0.166 0.000 2.258 89 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.233 89 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.233 89 G C 0.671 175.648 174.900 0.128 0.000 1.006 89 G CA -0.045 45.124 45.100 0.115 0.000 0.620 89 G HN 0.993 nan 8.290 nan 0.000 0.511 90 G N -0.826 108.067 108.800 0.155 0.000 2.647 90 G HA2 0.372 4.332 3.960 -0.001 0.000 0.271 90 G HA3 0.372 4.332 3.960 -0.001 0.000 0.271 90 G C 0.673 175.700 174.900 0.211 0.000 1.300 90 G CA 0.562 45.770 45.100 0.179 0.000 0.997 90 G HN 0.806 nan 8.290 nan 0.000 0.533 91 Y N -0.753 119.626 120.300 0.133 0.000 2.200 91 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 91 Y C 2.658 178.703 175.900 0.241 0.000 1.137 91 Y CA 2.500 60.691 58.100 0.153 0.000 1.163 91 Y CB -0.174 38.349 38.460 0.105 0.000 0.988 91 Y HN 0.726 nan 8.280 nan 0.000 0.518 92 E N 0.184 120.494 120.200 0.183 0.000 2.038 92 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 92 E C -0.154 176.633 176.600 0.312 0.000 1.000 92 E CA 1.400 57.947 56.400 0.245 0.000 0.803 92 E CB -0.100 29.759 29.700 0.266 0.000 0.750 92 E HN 0.463 nan 8.360 nan 0.000 0.448 93 N N 1.226 120.042 118.700 0.194 0.000 2.841 93 N HA 0.269 5.008 4.740 -0.001 0.000 0.257 93 N C -2.669 172.973 175.510 0.221 0.000 1.396 93 N CA -1.117 52.006 53.050 0.122 0.000 0.823 93 N CB 1.577 40.023 38.487 -0.069 0.000 1.162 93 N HN 0.069 nan 8.380 nan 0.000 0.503 94 P HA 0.144 nan 4.420 nan 0.000 0.286 94 P C 0.220 177.525 177.300 0.009 0.000 1.293 94 P CA -0.453 62.685 63.100 0.064 0.000 0.770 94 P CB 0.976 32.670 31.700 -0.010 0.000 1.206 95 V N 0.512 120.389 119.914 -0.061 0.000 2.546 95 V HA 0.489 4.609 4.120 -0.001 0.000 0.284 95 V C 0.526 176.471 176.094 -0.248 0.000 1.050 95 V CA 0.831 63.033 62.300 -0.164 0.000 0.981 95 V CB 0.302 32.048 31.823 -0.128 0.000 0.990 95 V HN 0.923 nan 8.190 nan 0.000 0.474 96 S N 3.813 119.281 115.700 -0.386 0.000 2.669 96 S HA 0.362 4.832 4.470 -0.001 0.000 0.266 96 S C -0.500 173.778 174.600 -0.537 0.000 1.149 96 S CA -0.620 57.348 58.200 -0.386 0.000 0.842 96 S CB 0.591 63.591 63.200 -0.333 0.000 1.160 96 S HN 0.315 nan 8.310 nan 0.000 0.487 97 Y N 0.484 120.668 120.300 -0.193 0.000 2.461 97 Y HA 0.518 5.068 4.550 -0.001 0.000 0.277 97 Y C 2.154 177.856 175.900 -0.329 0.000 1.182 97 Y CA 0.377 58.338 58.100 -0.232 0.000 1.276 97 Y CB 0.059 38.431 38.460 -0.147 0.000 1.087 97 Y HN 0.829 nan 8.280 nan 0.000 0.519 98 A N 0.204 122.884 122.820 -0.233 0.000 2.044 98 A HA -0.034 4.285 4.320 -0.001 0.000 0.213 98 A C 2.204 179.524 177.584 -0.440 0.000 1.169 98 A CA 0.672 52.575 52.037 -0.223 0.000 0.724 98 A CB -0.535 18.308 19.000 -0.261 0.000 0.840 98 A HN 0.525 nan 8.150 nan 0.000 0.463 99 M N -3.105 116.042 119.600 -0.756 0.000 2.202 99 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 99 M C 1.771 177.669 176.300 -0.670 0.000 1.063 99 M CA 2.266 56.763 55.300 -1.339 0.000 1.097 99 M CB -0.374 31.488 32.600 -1.230 0.000 1.382 99 M HN 0.293 nan 8.290 nan 0.000 0.413 100 F N 0.297 119.943 119.950 -0.507 0.000 2.421 100 F HA 0.243 4.769 4.527 -0.001 0.000 0.270 100 F C 1.997 177.647 175.800 -0.251 0.000 0.894 100 F CA 0.849 58.646 58.000 -0.340 0.000 1.128 100 F CB -0.152 38.654 39.000 -0.324 0.000 1.011 100 F HN -0.039 nan 8.300 nan 0.000 0.788 101 T N 0.008 114.366 114.554 -0.326 0.000 2.708 101 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 101 T C 2.019 176.459 174.700 -0.433 0.000 1.037 101 T CA 1.704 63.541 62.100 -0.438 0.000 1.146 101 T CB -1.001 67.551 68.868 -0.528 0.000 0.865 101 T HN 0.412 nan 8.240 nan 0.000 0.435 102 G N 0.596 109.193 108.800 -0.338 0.000 2.403 102 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.216 102 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.216 102 G C 1.886 176.849 174.900 0.106 0.000 1.154 102 G CA 0.847 46.005 45.100 0.097 0.000 0.784 102 G HN 0.474 nan 8.290 nan 0.000 0.538 103 S N 1.075 116.738 115.700 -0.060 0.000 2.368 103 S HA -0.098 4.372 4.470 -0.001 0.000 0.225 103 S C 2.729 177.258 174.600 -0.119 0.000 1.030 103 S CA 1.409 59.588 58.200 -0.035 0.000 0.999 103 S CB -0.233 62.928 63.200 -0.065 0.000 0.844 103 S HN 0.358 nan 8.310 nan 0.000 0.459 104 S N 1.516 117.008 115.700 -0.347 0.000 2.382 104 S HA -0.001 4.469 4.470 -0.001 0.000 0.228 104 S C 1.774 176.284 174.600 -0.150 0.000 1.027 104 S CA 0.688 58.673 58.200 -0.360 0.000 0.991 104 S CB -0.365 62.442 63.200 -0.655 0.000 0.823 104 S HN 0.266 nan 8.310 nan 0.000 0.469 105 L N 1.795 122.969 121.223 -0.081 0.000 2.056 105 L HA 0.038 4.378 4.340 -0.001 0.000 0.207 105 L C 2.398 179.363 176.870 0.157 0.000 1.078 105 L CA 1.753 56.602 54.840 0.016 0.000 0.749 105 L CB -0.967 41.100 42.059 0.012 0.000 0.901 105 L HN 0.262 nan 8.230 nan 0.000 0.433 106 A N -1.995 120.969 122.820 0.240 0.000 1.930 106 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 106 A C 2.245 179.854 177.584 0.041 0.000 1.175 106 A CA 2.132 54.256 52.037 0.144 0.000 0.627 106 A CB -1.000 18.024 19.000 0.040 0.000 0.815 106 A HN 0.485 nan 8.150 nan 0.000 0.443 107 T N -0.421 114.147 114.554 0.023 0.000 2.812 107 T HA 0.019 4.369 4.350 -0.001 0.000 0.264 107 T C 1.977 176.664 174.700 -0.022 0.000 1.042 107 T CA 1.208 63.311 62.100 0.006 0.000 1.140 107 T CB -0.514 68.368 68.868 0.022 0.000 0.870 107 T HN 0.554 nan 8.240 nan 0.000 0.445 108 G N 1.091 109.874 108.800 -0.028 0.000 2.432 108 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 108 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 108 G C 1.803 176.671 174.900 -0.053 0.000 1.135 108 G CA 0.954 46.029 45.100 -0.043 0.000 0.767 108 G HN 0.492 nan 8.290 nan 0.000 0.550 109 S N 0.125 115.808 115.700 -0.028 0.000 2.423 109 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 109 S C 2.423 176.979 174.600 -0.073 0.000 1.014 109 S CA 1.424 59.601 58.200 -0.038 0.000 0.965 109 S CB -0.202 62.996 63.200 -0.002 0.000 0.785 109 S HN 0.409 nan 8.310 nan 0.000 0.495 110 T N 1.776 116.282 114.554 -0.080 0.000 2.857 110 T HA 0.015 4.364 4.350 -0.001 0.000 0.266 110 T C 1.919 176.522 174.700 -0.161 0.000 1.048 110 T CA 0.831 62.870 62.100 -0.101 0.000 1.139 110 T CB -0.191 68.630 68.868 -0.077 0.000 0.874 110 T HN 0.183 nan 8.240 nan 0.000 0.455 111 V N 1.668 121.456 119.914 -0.210 0.000 2.427 111 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 111 V C 2.550 178.482 176.094 -0.270 0.000 1.051 111 V CA 1.552 63.614 62.300 -0.395 0.000 1.048 111 V CB -0.636 30.938 31.823 -0.416 0.000 0.666 111 V HN 0.519 nan 8.190 nan 0.000 0.456 112 Q N 0.107 119.820 119.800 -0.144 0.000 2.050 112 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 112 Q C 2.463 178.433 176.000 -0.050 0.000 0.980 112 Q CA 1.848 57.606 55.803 -0.075 0.000 0.840 112 Q CB -0.482 28.229 28.738 -0.045 0.000 0.898 112 Q HN 0.656 nan 8.270 nan 0.000 0.424 113 A N 0.965 123.751 122.820 -0.057 0.000 1.940 113 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 113 A C 2.048 179.625 177.584 -0.012 0.000 1.176 113 A CA 1.288 53.314 52.037 -0.019 0.000 0.631 113 A CB -0.657 18.320 19.000 -0.037 0.000 0.814 113 A HN 0.320 nan 8.150 nan 0.000 0.446 114 I N -0.514 120.008 120.570 -0.079 0.000 2.252 114 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 114 I C 2.470 178.629 176.117 0.071 0.000 1.102 114 I CA 1.483 62.757 61.300 -0.043 0.000 1.385 114 I CB -0.509 37.393 38.000 -0.162 0.000 1.064 114 I HN 0.447 nan 8.210 nan 0.000 0.414 115 E N 0.646 120.859 120.200 0.021 0.000 2.085 115 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 115 E C 2.057 178.715 176.600 0.096 0.000 0.994 115 E CA 1.081 57.539 56.400 0.097 0.000 0.801 115 E CB -0.124 29.614 29.700 0.063 0.000 0.743 115 E HN 0.437 nan 8.360 nan 0.000 0.453 116 E N 0.628 120.878 120.200 0.083 0.000 2.031 116 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 116 E C 1.920 178.584 176.600 0.108 0.000 0.994 116 E CA 0.773 57.228 56.400 0.090 0.000 0.800 116 E CB -0.508 29.252 29.700 0.100 0.000 0.752 116 E HN 0.220 nan 8.360 nan 0.000 0.447 117 F N 1.809 121.751 119.950 -0.013 0.000 2.065 117 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 117 F C 2.217 178.013 175.800 -0.006 0.000 1.112 117 F CA 1.365 59.343 58.000 -0.037 0.000 1.212 117 F CB -0.393 38.538 39.000 -0.115 0.000 0.975 117 F HN -0.070 nan 8.300 nan 0.000 0.476 118 L N -0.064 121.175 121.223 0.027 0.000 2.353 118 L HA -0.200 4.139 4.340 -0.001 0.000 0.220 118 L C 1.924 178.759 176.870 -0.057 0.000 1.133 118 L CA 1.249 56.075 54.840 -0.023 0.000 0.798 118 L CB -0.704 41.445 42.059 0.150 0.000 0.922 118 L HN 0.161 nan 8.230 nan 0.000 0.445 119 K N -0.035 120.342 120.400 -0.039 0.000 2.487 119 K HA 0.121 4.441 4.320 -0.001 0.000 0.192 119 K C 1.256 177.813 176.600 -0.072 0.000 1.027 119 K CA 0.560 56.830 56.287 -0.027 0.000 1.054 119 K CB 0.292 32.797 32.500 0.008 0.000 0.824 119 K HN 0.386 nan 8.250 nan 0.000 0.510 120 G N 1.165 109.865 108.800 -0.167 0.000 2.176 120 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.232 120 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.232 120 G C -0.283 174.542 174.900 -0.125 0.000 0.986 120 G CA -0.221 44.768 45.100 -0.185 0.000 0.643 120 G HN 0.318 nan 8.290 nan 0.000 0.522 121 N N -1.067 117.593 118.700 -0.067 0.000 2.502 121 N HA 0.679 5.419 4.740 -0.001 0.000 0.280 121 N C -0.263 175.328 175.510 0.135 0.000 1.223 121 N CA -0.379 52.692 53.050 0.036 0.000 0.966 121 N CB 1.681 40.209 38.487 0.069 0.000 1.203 121 N HN 0.109 nan 8.380 nan 0.000 0.565 122 V N 0.323 120.352 119.914 0.191 0.000 2.417 122 V HA 0.810 4.930 4.120 -0.001 0.000 0.291 122 V C -0.396 175.885 176.094 0.312 0.000 1.024 122 V CA -0.569 61.910 62.300 0.297 0.000 0.861 122 V CB 0.679 32.676 31.823 0.290 0.000 0.985 122 V HN 0.802 nan 8.190 nan 0.000 0.436 123 A N 4.744 127.765 122.820 0.336 0.000 2.454 123 A HA 0.944 5.264 4.320 -0.001 0.000 0.302 123 A C -1.568 176.285 177.584 0.449 0.000 1.079 123 A CA -0.491 51.745 52.037 0.331 0.000 0.731 123 A CB 1.923 21.040 19.000 0.196 0.000 1.299 123 A HN 0.803 nan 8.150 nan 0.000 0.413 124 F N 1.904 121.983 119.950 0.215 0.000 2.562 124 F HA 0.594 5.121 4.527 -0.001 0.000 0.319 124 F C -0.881 174.912 175.800 -0.013 0.000 1.154 124 F CA -1.331 56.759 58.000 0.150 0.000 0.931 124 F CB 1.844 40.955 39.000 0.185 0.000 1.198 124 F HN 0.517 nan 8.300 nan 0.000 0.444 125 N N 8.416 126.922 118.700 -0.323 0.000 2.707 125 N HA 0.425 5.164 4.740 -0.001 0.000 0.235 125 N C -2.117 172.886 175.510 -0.845 0.000 1.028 125 N CA -2.496 50.257 53.050 -0.494 0.000 0.906 125 N CB 1.498 39.854 38.487 -0.219 0.000 1.131 125 N HN 0.318 nan 8.380 nan 0.000 0.509 126 P HA -0.117 nan 4.420 nan 0.000 0.222 126 P C 0.579 177.388 177.300 -0.818 0.000 1.147 126 P CA 0.794 62.971 63.100 -1.538 0.000 0.790 126 P CB 0.341 31.051 31.700 -1.649 0.000 0.780 127 A N -0.276 122.198 122.820 -0.576 0.000 2.178 127 A HA 0.340 4.660 4.320 -0.001 0.000 0.211 127 A C 1.522 178.957 177.584 -0.248 0.000 1.157 127 A CA 0.562 52.327 52.037 -0.453 0.000 0.780 127 A CB -0.906 17.679 19.000 -0.692 0.000 0.828 127 A HN 0.314 nan 8.150 nan 0.000 0.476 128 G N -2.635 106.040 108.800 -0.209 0.000 2.525 128 G HA2 0.465 4.425 3.960 -0.001 0.000 0.287 128 G HA3 0.465 4.425 3.960 -0.001 0.000 0.287 128 G C 0.939 175.812 174.900 -0.045 0.000 1.350 128 G CA -0.105 44.938 45.100 -0.094 0.000 1.039 128 G HN 1.422 nan 8.290 nan 0.000 0.513 129 G N -1.638 107.164 108.800 0.003 0.000 2.142 129 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.225 129 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.225 129 G C 0.408 175.250 174.900 -0.097 0.000 1.015 129 G CA 0.323 45.432 45.100 0.015 0.000 0.716 129 G HN 0.594 nan 8.290 nan 0.000 0.508 130 M N 1.944 121.529 119.600 -0.024 0.000 3.213 130 M HA 0.240 4.720 4.480 -0.001 0.000 0.275 130 M C 1.516 177.857 176.300 0.069 0.000 1.424 130 M CA 0.094 55.404 55.300 0.016 0.000 1.561 130 M CB -0.480 32.182 32.600 0.104 0.000 1.109 130 M HN 0.526 nan 8.290 nan 0.000 0.552 131 H N -1.495 117.525 119.070 -0.084 0.000 2.539 131 H HA 0.080 4.636 4.556 -0.001 0.000 0.267 131 H C 0.913 176.081 175.328 -0.266 0.000 0.982 131 H CA -0.077 55.863 56.048 -0.180 0.000 1.146 131 H CB 0.221 29.894 29.762 -0.148 0.000 1.382 131 H HN 0.608 nan 8.280 nan 0.000 0.577 132 H N 1.356 120.519 119.070 0.154 0.000 2.486 132 H HA 0.301 4.856 4.556 -0.001 0.000 0.287 132 H C 1.228 176.349 175.328 -0.344 0.000 1.010 132 H CA 0.537 56.505 56.048 -0.133 0.000 1.324 132 H CB 0.036 29.825 29.762 0.045 0.000 1.446 132 H HN 0.451 nan 8.280 nan 0.000 0.537 133 A N 1.416 124.259 122.820 0.039 0.000 2.540 133 A HA 0.218 4.538 4.320 -0.001 0.000 0.239 133 A C -0.260 177.338 177.584 0.023 0.000 1.061 133 A CA 0.168 52.268 52.037 0.105 0.000 0.758 133 A CB -0.472 18.767 19.000 0.398 0.000 0.991 133 A HN 0.100 nan 8.150 nan 0.000 0.502 134 F N 0.682 120.774 119.950 0.236 0.000 2.403 134 F HA 0.402 4.928 4.527 -0.000 0.000 0.326 134 F C 1.618 177.413 175.800 -0.008 0.000 1.099 134 F CA -0.448 57.651 58.000 0.165 0.000 1.036 134 F CB 1.084 40.095 39.000 0.018 0.000 1.336 134 F HN 0.754 nan 8.300 nan 0.000 0.497 135 K N -0.078 120.283 120.400 -0.065 0.000 2.127 135 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 135 K C 0.187 176.633 176.600 -0.256 0.000 1.047 135 K CA 1.940 57.829 56.287 -0.663 0.000 0.927 135 K CB -0.134 32.087 32.500 -0.466 0.000 0.716 135 K HN 0.522 nan 8.250 nan 0.000 0.450 136 S N -0.307 115.265 115.700 -0.214 0.000 2.665 136 S HA 0.250 4.719 4.470 -0.001 0.000 0.235 136 S C -0.955 173.338 174.600 -0.512 0.000 1.084 136 S CA -0.767 57.242 58.200 -0.318 0.000 1.151 136 S CB 0.841 64.046 63.200 0.008 0.000 1.151 136 S HN 0.334 nan 8.310 nan 0.000 0.461 137 R N 1.048 121.107 120.500 -0.734 0.000 2.579 137 R HA 0.611 4.951 4.340 -0.001 0.000 0.260 137 R C -1.353 174.964 176.300 0.028 0.000 1.103 137 R CA -0.443 55.517 56.100 -0.233 0.000 0.942 137 R CB 0.790 31.112 30.300 0.036 0.000 1.251 137 R HN 0.274 nan 8.270 nan 0.000 0.450 138 A N 2.622 125.581 122.820 0.232 0.000 2.386 138 A HA 0.453 4.772 4.320 -0.001 0.000 0.248 138 A C -0.446 177.258 177.584 0.200 0.000 1.082 138 A CA -0.024 52.159 52.037 0.243 0.000 0.789 138 A CB 0.498 19.628 19.000 0.216 0.000 1.025 138 A HN 0.801 nan 8.150 nan 0.000 0.490 139 N N -0.823 117.957 118.700 0.133 0.000 2.929 139 N HA 0.421 5.160 4.740 -0.001 0.000 0.245 139 N C -0.322 175.254 175.510 0.110 0.000 1.081 139 N CA 0.916 54.075 53.050 0.182 0.000 1.048 139 N CB 0.800 39.438 38.487 0.250 0.000 1.629 139 N HN 1.809 nan 8.380 nan 0.000 0.598 140 G N 3.259 112.061 108.800 0.003 0.000 2.333 140 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.296 140 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.296 140 G C 0.553 175.271 174.900 -0.302 0.000 1.059 140 G CA 0.490 45.257 45.100 -0.556 0.000 1.050 140 G HN 1.155 nan 8.290 nan 0.000 0.508 141 F N -4.441 115.449 119.950 -0.099 0.000 2.619 141 F HA -0.344 4.182 4.527 -0.001 0.000 0.425 141 F C 1.427 177.201 175.800 -0.044 0.000 0.575 141 F CA 0.364 58.372 58.000 0.014 0.000 1.289 141 F CB -1.914 37.117 39.000 0.052 0.000 1.859 141 F HN 0.576 nan 8.300 nan 0.000 0.280 142 C N 0.482 119.846 119.300 0.108 0.000 2.365 142 C HA 0.481 4.941 4.460 -0.001 0.000 0.351 142 C C 1.108 176.050 174.990 -0.081 0.000 1.240 142 C CA -0.200 58.876 59.018 0.096 0.000 2.062 142 C CB 0.708 28.581 27.740 0.223 0.000 2.387 142 C HN 0.325 nan 8.230 nan 0.000 0.537 143 Y N 0.442 120.904 120.300 0.270 0.000 2.638 143 Y HA 0.465 5.015 4.550 -0.001 0.000 0.275 143 Y C 0.730 176.784 175.900 0.257 0.000 1.122 143 Y CA 0.027 58.291 58.100 0.273 0.000 1.266 143 Y CB 0.149 38.685 38.460 0.127 0.000 1.317 143 Y HN 0.416 nan 8.280 nan 0.000 0.501 144 I N 0.930 121.712 120.570 0.355 0.000 2.509 144 I HA 0.211 4.381 4.170 -0.001 0.000 0.293 144 I C -0.562 175.821 176.117 0.444 0.000 1.020 144 I CA -0.927 60.560 61.300 0.311 0.000 1.088 144 I CB 1.657 39.747 38.000 0.149 0.000 1.267 144 I HN 0.041 nan 8.210 nan 0.000 0.430 145 N N 4.590 123.702 118.700 0.688 0.000 2.918 145 N HA 0.043 4.783 4.740 -0.001 0.000 0.247 145 N C 0.739 176.337 175.510 0.148 0.000 1.117 145 N CA -0.151 53.075 53.050 0.294 0.000 1.005 145 N CB 0.259 38.817 38.487 0.119 0.000 1.297 145 N HN 0.697 nan 8.380 nan 0.000 0.513 146 N N 3.108 121.878 118.700 0.117 0.000 2.094 146 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 146 N C -1.295 174.200 175.510 -0.026 0.000 1.023 146 N CA 1.164 54.245 53.050 0.052 0.000 0.857 146 N CB -0.905 37.599 38.487 0.029 0.000 1.013 146 N HN 0.302 nan 8.380 nan 0.000 0.426 147 P HA -0.099 nan 4.420 nan 0.000 0.215 147 P C 1.368 178.522 177.300 -0.242 0.000 1.157 147 P CA 2.213 65.202 63.100 -0.185 0.000 0.868 147 P CB -0.228 31.295 31.700 -0.295 0.000 0.788 148 A N -0.583 122.059 122.820 -0.296 0.000 1.858 148 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 148 A C 2.357 179.850 177.584 -0.151 0.000 1.190 148 A CA 2.033 53.870 52.037 -0.333 0.000 0.617 148 A CB -1.808 16.425 19.000 -1.277 0.000 0.827 148 A HN 0.005 nan 8.150 nan 0.000 0.443 149 V N 0.095 119.950 119.914 -0.099 0.000 2.380 149 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 149 V C 2.756 178.910 176.094 0.100 0.000 1.063 149 V CA 2.132 64.493 62.300 0.101 0.000 1.055 149 V CB -1.509 30.415 31.823 0.168 0.000 0.657 149 V HN 0.654 nan 8.190 nan 0.000 0.455 150 G N -0.287 108.523 108.800 0.016 0.000 2.414 150 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.215 150 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.215 150 G C 1.561 176.496 174.900 0.058 0.000 1.188 150 G CA 1.006 46.104 45.100 -0.004 0.000 0.783 150 G HN 0.482 nan 8.290 nan 0.000 0.537 151 I N 0.712 121.270 120.570 -0.020 0.000 2.163 151 I HA -0.168 4.002 4.170 -0.001 0.000 0.243 151 I C 2.729 178.908 176.117 0.103 0.000 1.085 151 I CA 1.173 62.439 61.300 -0.058 0.000 1.347 151 I CB -0.179 37.620 38.000 -0.335 0.000 1.044 151 I HN 0.111 nan 8.210 nan 0.000 0.408 152 E N 0.121 120.447 120.200 0.209 0.000 2.153 152 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 152 E C 1.934 178.660 176.600 0.210 0.000 0.988 152 E CA 1.228 57.771 56.400 0.238 0.000 0.811 152 E CB -0.476 29.371 29.700 0.244 0.000 0.746 152 E HN 0.576 nan 8.360 nan 0.000 0.466 153 Y N 1.366 121.716 120.300 0.083 0.000 2.128 153 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 153 Y C 2.207 178.159 175.900 0.086 0.000 1.154 153 Y CA 1.596 59.741 58.100 0.075 0.000 1.149 153 Y CB -0.355 38.133 38.460 0.046 0.000 0.976 153 Y HN -0.053 nan 8.280 nan 0.000 0.505 154 L N -0.227 121.114 121.223 0.196 0.000 2.093 154 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 154 L C 2.575 179.567 176.870 0.204 0.000 1.085 154 L CA 1.479 56.394 54.840 0.126 0.000 0.755 154 L CB -0.497 41.535 42.059 -0.044 0.000 0.904 154 L HN 0.146 nan 8.230 nan 0.000 0.435 155 R N 0.137 120.734 120.500 0.162 0.000 2.096 155 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 155 R C 2.273 178.640 176.300 0.110 0.000 1.127 155 R CA 1.366 57.564 56.100 0.164 0.000 0.968 155 R CB -0.306 30.092 30.300 0.163 0.000 0.861 155 R HN 0.264 nan 8.270 nan 0.000 0.440 156 K N 0.910 121.345 120.400 0.059 0.000 2.283 156 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 156 K C 1.097 177.684 176.600 -0.022 0.000 1.048 156 K CA 0.987 57.278 56.287 0.006 0.000 0.948 156 K CB 0.306 32.788 32.500 -0.030 0.000 0.742 156 K HN -0.103 nan 8.250 nan 0.000 0.458 157 K N -0.397 120.001 120.400 -0.004 0.000 2.458 157 K HA 0.066 4.385 4.320 -0.001 0.000 0.194 157 K C 0.918 177.548 176.600 0.050 0.000 1.024 157 K CA 0.801 57.105 56.287 0.028 0.000 1.108 157 K CB 0.812 33.375 32.500 0.104 0.000 0.846 157 K HN 0.467 nan 8.250 nan 0.000 0.518 158 G N 0.944 109.775 108.800 0.051 0.000 2.213 158 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.236 158 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.236 158 G C 0.067 174.931 174.900 -0.061 0.000 0.991 158 G CA -0.453 44.624 45.100 -0.039 0.000 0.629 158 G HN 0.196 nan 8.290 nan 0.000 0.517 159 F N 1.188 121.150 119.950 0.020 0.000 2.518 159 F HA 0.484 5.010 4.527 -0.001 0.000 0.359 159 F C 1.657 177.482 175.800 0.040 0.000 1.118 159 F CA 0.703 58.722 58.000 0.032 0.000 1.287 159 F CB 0.926 39.955 39.000 0.048 0.000 1.132 159 F HN -0.018 nan 8.300 nan 0.000 0.587 160 K N 1.597 122.102 120.400 0.175 0.000 2.402 160 K HA 0.243 4.563 4.320 -0.001 0.000 0.203 160 K C -0.042 176.655 176.600 0.161 0.000 1.077 160 K CA 0.002 56.368 56.287 0.131 0.000 1.051 160 K CB 0.721 33.257 32.500 0.061 0.000 0.907 160 K HN 0.465 nan 8.250 nan 0.000 0.554 161 R N 1.536 122.136 120.500 0.166 0.000 2.513 161 R HA 0.379 4.719 4.340 -0.001 0.000 0.283 161 R C -1.044 175.400 176.300 0.240 0.000 1.535 161 R CA -0.192 55.983 56.100 0.125 0.000 1.315 161 R CB 0.928 31.024 30.300 -0.340 0.000 1.163 161 R HN -0.020 nan 8.270 nan 0.000 0.573 162 I N 3.142 123.954 120.570 0.403 0.000 2.359 162 I HA 0.288 4.458 4.170 -0.001 0.000 0.294 162 I C -0.464 175.886 176.117 0.388 0.000 0.987 162 I CA -1.093 60.363 61.300 0.260 0.000 1.225 162 I CB 1.491 39.525 38.000 0.057 0.000 1.366 162 I HN 0.205 nan 8.210 nan 0.000 0.466 163 L N 7.849 129.259 121.223 0.313 0.000 2.334 163 L HA 0.514 4.854 4.340 -0.001 0.000 0.276 163 L C -1.543 175.440 176.870 0.189 0.000 1.014 163 L CA -0.498 54.498 54.840 0.260 0.000 0.815 163 L CB 1.417 43.557 42.059 0.135 0.000 1.268 163 L HN 0.450 nan 8.230 nan 0.000 0.428 164 Y N 5.147 125.453 120.300 0.009 0.000 2.354 164 Y HA 0.672 5.221 4.550 -0.001 0.000 0.330 164 Y C -1.307 174.617 175.900 0.041 0.000 1.011 164 Y CA -1.003 57.097 58.100 -0.000 0.000 1.099 164 Y CB 1.283 39.697 38.460 -0.077 0.000 1.179 164 Y HN 0.553 nan 8.280 nan 0.000 0.442 165 I N 6.063 126.328 120.570 -0.509 0.000 2.389 165 I HA 0.285 4.455 4.170 -0.001 0.000 0.288 165 I C -0.946 174.870 176.117 -0.502 0.000 0.999 165 I CA -0.626 60.456 61.300 -0.363 0.000 1.129 165 I CB 1.580 39.466 38.000 -0.190 0.000 1.288 165 I HN 0.539 nan 8.210 nan 0.000 0.444 166 D N 7.446 127.672 120.400 -0.291 0.000 2.414 166 D HA 0.325 4.965 4.640 -0.001 0.000 0.232 166 D C 0.117 176.511 176.300 0.157 0.000 1.070 166 D CA -0.319 53.642 54.000 -0.065 0.000 0.839 166 D CB 1.716 42.582 40.800 0.110 0.000 1.079 166 D HN 0.496 nan 8.370 nan 0.000 0.521 167 L N 2.616 123.984 121.223 0.243 0.000 2.667 167 L HA 0.190 4.530 4.340 -0.001 0.000 0.232 167 L C 1.154 178.305 176.870 0.467 0.000 1.138 167 L CA -0.302 54.782 54.840 0.407 0.000 0.921 167 L CB 0.144 42.484 42.059 0.467 0.000 1.180 167 L HN 0.341 nan 8.230 nan 0.000 0.487 168 D N 1.101 121.737 120.400 0.393 0.000 2.399 168 D HA 0.036 4.676 4.640 -0.001 0.000 0.241 168 D C 1.074 177.610 176.300 0.393 0.000 1.133 168 D CA 0.408 54.634 54.000 0.376 0.000 0.890 168 D CB 2.072 43.097 40.800 0.375 0.000 1.201 168 D HN 0.156 nan 8.370 nan 0.000 0.432 169 A N 3.761 126.754 122.820 0.288 0.000 2.131 169 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 169 A C 0.238 177.755 177.584 -0.112 0.000 1.158 169 A CA 1.206 53.256 52.037 0.022 0.000 0.665 169 A CB -0.341 18.501 19.000 -0.264 0.000 0.795 169 A HN 0.636 nan 8.150 nan 0.000 0.460 170 H N -2.588 116.603 119.070 0.202 0.000 2.569 170 H HA 0.508 5.064 4.556 -0.001 0.000 0.357 170 H C -0.167 175.230 175.328 0.116 0.000 1.153 170 H CA -0.994 55.149 56.048 0.159 0.000 1.193 170 H CB 0.487 30.409 29.762 0.267 0.000 1.602 170 H HN 0.399 nan 8.280 nan 0.000 0.523 171 H N 1.254 120.212 119.070 -0.186 0.000 3.001 171 H HA 0.026 4.581 4.556 -0.001 0.000 0.334 171 H C 0.083 175.157 175.328 -0.423 0.000 1.034 171 H CA -0.906 54.863 56.048 -0.466 0.000 1.420 171 H CB 0.486 29.682 29.762 -0.943 0.000 1.405 171 H HN 0.807 nan 8.280 nan 0.000 0.593 172 C N 4.825 123.557 119.300 -0.948 0.000 3.089 172 C HA 0.140 4.600 4.460 -0.001 0.000 0.548 172 C C 1.360 175.763 174.990 -0.979 0.000 1.205 172 C CA -0.400 57.930 59.018 -1.147 0.000 1.398 172 C CB -1.955 25.524 27.740 -0.434 0.000 1.764 172 C HN 0.931 nan 8.230 nan 0.000 0.638 173 D N 1.752 121.548 120.400 -1.006 0.000 2.239 173 D HA -0.143 4.497 4.640 -0.001 0.000 0.202 173 D C 1.820 177.931 176.300 -0.314 0.000 0.993 173 D CA 1.855 55.550 54.000 -0.507 0.000 0.874 173 D CB -0.676 40.079 40.800 -0.074 0.000 0.922 173 D HN 0.558 nan 8.370 nan 0.000 0.464 174 G N 0.504 109.019 108.800 -0.475 0.000 2.394 174 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.215 174 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.215 174 G C 1.848 176.608 174.900 -0.234 0.000 1.165 174 G CA 1.031 45.834 45.100 -0.495 0.000 0.784 174 G HN 0.335 nan 8.290 nan 0.000 0.535 175 V N 0.592 120.370 119.914 -0.226 0.000 2.427 175 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 175 V C 2.674 178.806 176.094 0.063 0.000 1.051 175 V CA 2.111 64.339 62.300 -0.120 0.000 1.048 175 V CB -0.455 31.237 31.823 -0.217 0.000 0.666 175 V HN 0.504 nan 8.190 nan 0.000 0.456 176 Q N 0.511 120.319 119.800 0.014 0.000 2.020 176 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 176 Q C 2.374 178.477 176.000 0.172 0.000 0.982 176 Q CA 2.245 58.146 55.803 0.163 0.000 0.838 176 Q CB -0.215 28.636 28.738 0.188 0.000 0.899 176 Q HN 0.733 nan 8.270 nan 0.000 0.423 177 E N -0.428 119.821 120.200 0.081 0.000 2.085 177 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 177 E C 1.781 178.416 176.600 0.060 0.000 0.994 177 E CA 1.103 57.549 56.400 0.077 0.000 0.801 177 E CB -0.199 29.646 29.700 0.242 0.000 0.743 177 E HN 0.504 nan 8.360 nan 0.000 0.453 178 A N -0.263 122.529 122.820 -0.047 0.000 2.019 178 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 178 A C 1.164 178.242 177.584 -0.842 0.000 1.164 178 A CA 1.153 52.933 52.037 -0.428 0.000 0.644 178 A CB -0.248 18.272 19.000 -0.799 0.000 0.805 178 A HN 0.363 nan 8.150 nan 0.000 0.449 179 F N -3.987 116.002 119.950 0.066 0.000 2.817 179 F HA 0.276 4.803 4.527 -0.001 0.000 0.319 179 F C 1.062 176.922 175.800 0.099 0.000 1.136 179 F CA -0.956 57.076 58.000 0.055 0.000 1.177 179 F CB -0.330 38.664 39.000 -0.009 0.000 1.088 179 F HN 0.228 nan 8.300 nan 0.000 0.520 180 Y N 2.077 122.429 120.300 0.086 0.000 2.207 180 Y HA -0.244 4.306 4.550 -0.001 0.000 0.287 180 Y C 2.123 178.057 175.900 0.057 0.000 1.156 180 Y CA 1.753 59.894 58.100 0.069 0.000 1.182 180 Y CB 0.223 38.718 38.460 0.059 0.000 0.979 180 Y HN 0.165 nan 8.280 nan 0.000 0.521 181 D N -1.256 119.233 120.400 0.147 0.000 2.342 181 D HA 0.038 4.678 4.640 -0.001 0.000 0.221 181 D C 0.228 176.546 176.300 0.029 0.000 1.101 181 D CA 0.260 54.297 54.000 0.062 0.000 0.837 181 D CB -0.120 40.729 40.800 0.081 0.000 0.938 181 D HN 0.106 nan 8.370 nan 0.000 0.508 182 T N 0.023 114.602 114.554 0.041 0.000 2.916 182 T HA 0.296 4.646 4.350 -0.001 0.000 0.292 182 T C -0.335 174.311 174.700 -0.090 0.000 1.055 182 T CA -0.636 61.472 62.100 0.013 0.000 1.009 182 T CB 1.860 70.789 68.868 0.103 0.000 1.118 182 T HN 0.036 nan 8.240 nan 0.000 0.497 183 D N 1.386 121.650 120.400 -0.225 0.000 2.431 183 D HA 0.063 4.702 4.640 -0.001 0.000 0.213 183 D C 1.047 177.204 176.300 -0.238 0.000 1.130 183 D CA 0.021 53.637 54.000 -0.640 0.000 0.834 183 D CB 0.328 40.502 40.800 -1.044 0.000 0.985 183 D HN 0.593 nan 8.370 nan 0.000 0.504 184 Q N 0.211 120.014 119.800 0.005 0.000 2.331 184 Q HA 0.122 4.462 4.340 -0.001 0.000 0.203 184 Q C 0.177 176.337 176.000 0.267 0.000 0.944 184 Q CA 0.589 56.495 55.803 0.171 0.000 0.892 184 Q CB 1.241 30.062 28.738 0.138 0.000 0.983 184 Q HN 0.116 nan 8.270 nan 0.000 0.482 185 V N 1.216 121.202 119.914 0.120 0.000 2.407 185 V HA 0.254 4.373 4.120 -0.001 0.000 0.291 185 V C -1.007 175.027 176.094 -0.100 0.000 1.018 185 V CA -0.716 61.578 62.300 -0.010 0.000 0.842 185 V CB 1.079 32.688 31.823 -0.357 0.000 0.996 185 V HN 0.081 nan 8.190 nan 0.000 0.426 186 F N 5.567 125.279 119.950 -0.398 0.000 2.391 186 F HA 0.631 5.158 4.527 -0.001 0.000 0.359 186 F C -0.065 175.617 175.800 -0.198 0.000 1.122 186 F CA -0.300 57.399 58.000 -0.502 0.000 1.120 186 F CB 1.214 39.478 39.000 -1.227 0.000 1.142 186 F HN 0.282 nan 8.300 nan 0.000 0.483 187 V N 7.681 127.354 119.914 -0.402 0.000 2.394 187 V HA 0.426 4.545 4.120 -0.001 0.000 0.282 187 V C -0.703 175.338 176.094 -0.088 0.000 1.031 187 V CA -0.727 61.543 62.300 -0.050 0.000 0.881 187 V CB 1.333 33.193 31.823 0.061 0.000 0.982 187 V HN 0.632 nan 8.190 nan 0.000 0.451 188 L N 4.500 125.802 121.223 0.132 0.000 2.386 188 L HA 0.904 5.244 4.340 -0.001 0.000 0.271 188 L C -0.456 176.488 176.870 0.123 0.000 0.993 188 L CA 0.237 55.171 54.840 0.158 0.000 0.819 188 L CB 2.245 44.434 42.059 0.216 0.000 1.294 188 L HN 0.668 nan 8.230 nan 0.000 0.414 189 S N 5.142 120.934 115.700 0.153 0.000 2.566 189 S HA 0.695 5.164 4.470 -0.001 0.000 0.273 189 S C -1.557 173.109 174.600 0.110 0.000 1.157 189 S CA -0.726 57.598 58.200 0.207 0.000 0.938 189 S CB 0.731 64.175 63.200 0.407 0.000 1.087 189 S HN 0.662 nan 8.310 nan 0.000 0.474 190 L N 5.633 126.918 121.223 0.103 0.000 2.309 190 L HA 0.737 5.077 4.340 -0.001 0.000 0.282 190 L C -0.259 176.710 176.870 0.164 0.000 1.036 190 L CA -0.696 54.153 54.840 0.014 0.000 0.806 190 L CB 1.171 43.282 42.059 0.086 0.000 1.220 190 L HN 0.994 nan 8.230 nan 0.000 0.429 191 H N -0.189 119.052 119.070 0.286 0.000 2.917 191 H HA 0.297 4.852 4.556 -0.001 0.000 0.299 191 H C -1.386 174.028 175.328 0.144 0.000 1.418 191 H CA -1.065 55.113 56.048 0.217 0.000 1.138 191 H CB 0.553 30.388 29.762 0.122 0.000 1.830 191 H HN 0.425 nan 8.280 nan 0.000 0.514 192 Q N 0.790 120.609 119.800 0.032 0.000 2.311 192 Q HA 0.269 4.609 4.340 -0.001 0.000 0.272 192 Q C 0.086 175.927 176.000 -0.265 0.000 1.012 192 Q CA -0.135 55.539 55.803 -0.215 0.000 0.891 192 Q CB 0.923 29.282 28.738 -0.633 0.000 1.201 192 Q HN 0.604 nan 8.270 nan 0.000 0.391 193 S N 2.900 118.409 115.700 -0.318 0.000 2.558 193 S HA -0.014 4.456 4.470 -0.001 0.000 0.291 193 S C -1.671 172.522 174.600 -0.679 0.000 1.306 193 S CA -1.077 56.918 58.200 -0.342 0.000 1.056 193 S CB 0.406 63.547 63.200 -0.098 0.000 0.836 193 S HN 0.408 nan 8.310 nan 0.000 0.504 194 P HA -0.045 nan 4.420 nan 0.000 0.230 194 P C 0.999 178.071 177.300 -0.379 0.000 1.158 194 P CA 0.880 63.522 63.100 -0.763 0.000 0.769 194 P CB 0.028 31.000 31.700 -1.214 0.000 0.807 195 E N 0.063 120.128 120.200 -0.224 0.000 2.268 195 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 195 E C 1.190 177.949 176.600 0.265 0.000 0.995 195 E CA 1.318 57.819 56.400 0.168 0.000 0.836 195 E CB -1.148 28.709 29.700 0.262 0.000 0.763 195 E HN 0.464 nan 8.360 nan 0.000 0.491 196 Y N -1.988 118.373 120.300 0.103 0.000 2.610 196 Y HA 0.725 5.274 4.550 -0.001 0.000 0.254 196 Y C -0.011 175.930 175.900 0.069 0.000 1.110 196 Y CA -0.627 57.575 58.100 0.169 0.000 1.238 196 Y CB 0.194 38.715 38.460 0.102 0.000 1.322 196 Y HN 0.178 nan 8.280 nan 0.000 0.547 197 A N 0.452 122.869 122.820 -0.672 0.000 2.572 197 A HA 0.519 4.838 4.320 -0.001 0.000 0.295 197 A C -1.467 175.133 177.584 -1.639 0.000 1.072 197 A CA -0.869 50.591 52.037 -0.963 0.000 0.691 197 A CB 0.482 19.078 19.000 -0.673 0.000 1.291 197 A HN 0.283 nan 8.150 nan 0.000 0.404 198 F N 3.118 122.218 119.950 -1.416 0.000 2.629 198 F HA 0.237 4.764 4.527 -0.001 0.000 0.369 198 F C -0.817 174.702 175.800 -0.468 0.000 1.125 198 F CA -0.472 57.026 58.000 -0.836 0.000 1.330 198 F CB 0.929 39.743 39.000 -0.309 0.000 1.071 198 F HN 0.440 nan 8.300 nan 0.000 0.595 199 P HA -0.132 nan 4.420 nan 0.000 0.226 199 P C 0.877 177.861 177.300 -0.527 0.000 1.153 199 P CA 1.375 63.651 63.100 -1.373 0.000 0.777 199 P CB -0.071 31.097 31.700 -0.887 0.000 0.794 200 F N -1.286 118.463 119.950 -0.335 0.000 2.574 200 F HA -0.270 4.256 4.527 -0.000 0.000 0.630 200 F C 1.602 177.379 175.800 -0.038 0.000 0.496 200 F CA 2.000 59.904 58.000 -0.160 0.000 0.836 200 F CB -1.995 36.963 39.000 -0.069 0.000 1.679 200 F HN 0.023 nan 8.300 nan 0.000 0.260 201 E N 0.431 120.695 120.200 0.107 0.000 2.385 201 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 201 E C 0.260 176.966 176.600 0.176 0.000 1.013 201 E CA 0.760 57.246 56.400 0.144 0.000 0.866 201 E CB 0.258 29.992 29.700 0.058 0.000 0.832 201 E HN 0.365 nan 8.360 nan 0.000 0.500 202 K N -1.806 118.623 120.400 0.048 0.000 2.499 202 K HA 0.538 4.858 4.320 -0.001 0.000 0.277 202 K C 0.042 176.402 176.600 -0.401 0.000 1.025 202 K CA -0.365 55.929 56.287 0.012 0.000 0.900 202 K CB 2.160 34.708 32.500 0.080 0.000 1.494 202 K HN 0.001 nan 8.250 nan 0.000 0.442 203 G N 0.207 108.573 108.800 -0.723 0.000 2.192 203 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.193 203 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.193 203 G C -0.448 174.194 174.900 -0.431 0.000 0.999 203 G CA -0.589 43.792 45.100 -1.199 0.000 0.659 203 G HN 0.296 nan 8.290 nan 0.000 0.503 204 F N 0.350 120.201 119.950 -0.165 0.000 2.459 204 F HA 0.499 5.026 4.527 -0.001 0.000 0.346 204 F C 1.653 177.456 175.800 0.005 0.000 1.128 204 F CA -0.220 57.762 58.000 -0.031 0.000 1.268 204 F CB 0.715 39.703 39.000 -0.020 0.000 1.161 204 F HN -0.008 nan 8.300 nan 0.000 0.583 205 L N 1.919 123.271 121.223 0.215 0.000 2.129 205 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 205 L C 1.795 178.739 176.870 0.123 0.000 1.087 205 L CA 1.890 56.810 54.840 0.135 0.000 0.757 205 L CB -0.757 41.369 42.059 0.112 0.000 0.896 205 L HN 0.605 nan 8.230 nan 0.000 0.434 206 E N 0.048 120.333 120.200 0.141 0.000 2.274 206 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 206 E C 0.583 177.255 176.600 0.119 0.000 0.996 206 E CA 0.559 57.019 56.400 0.101 0.000 0.840 206 E CB -0.334 29.406 29.700 0.068 0.000 0.772 206 E HN 0.574 nan 8.360 nan 0.000 0.491 207 E N 0.636 120.938 120.200 0.171 0.000 1.881 207 E HA 0.066 4.415 4.350 -0.001 0.000 0.264 207 E C 0.142 176.861 176.600 0.198 0.000 1.243 207 E CA 0.024 56.585 56.400 0.268 0.000 0.965 207 E CB 0.095 29.969 29.700 0.290 0.000 1.055 207 E HN 0.265 nan 8.360 nan 0.000 0.412 208 I N 1.770 122.382 120.570 0.071 0.000 4.025 208 I HA 0.264 4.434 4.170 -0.001 0.000 0.336 208 I C 0.843 176.805 176.117 -0.259 0.000 1.390 208 I CA -0.180 61.082 61.300 -0.064 0.000 1.099 208 I CB 0.397 38.381 38.000 -0.027 0.000 1.049 208 I HN 0.578 nan 8.210 nan 0.000 0.394 209 G N 1.486 109.926 108.800 -0.599 0.000 2.334 209 G HA2 0.031 3.991 3.960 -0.001 0.000 0.315 209 G HA3 0.031 3.991 3.960 -0.001 0.000 0.315 209 G C -1.330 173.168 174.900 -0.671 0.000 1.284 209 G CA -0.750 43.783 45.100 -0.945 0.000 0.985 209 G HN 0.135 nan 8.290 nan 0.000 0.504 210 E N -0.686 119.289 120.200 -0.376 0.000 2.481 210 E HA 0.498 4.847 4.350 -0.001 0.000 0.301 210 E C 0.527 177.110 176.600 -0.029 0.000 0.948 210 E CA 0.588 56.944 56.400 -0.073 0.000 0.804 210 E CB 1.118 30.894 29.700 0.126 0.000 1.265 210 E HN 2.542 nan 8.360 nan 0.000 0.406 211 G N 4.442 113.244 108.800 0.002 0.000 2.550 211 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.277 211 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.277 211 G C 0.674 175.577 174.900 0.005 0.000 1.190 211 G CA 0.295 45.401 45.100 0.011 0.000 0.971 211 G HN 0.540 nan 8.290 nan 0.000 0.559 212 K N 1.444 121.843 120.400 -0.002 0.000 2.280 212 K HA -0.037 4.283 4.320 -0.001 0.000 0.202 212 K C 2.514 179.085 176.600 -0.048 0.000 1.047 212 K CA 1.638 57.915 56.287 -0.017 0.000 0.942 212 K CB -0.776 31.703 32.500 -0.035 0.000 0.739 212 K HN 0.775 nan 8.250 nan 0.000 0.457 213 G N 1.129 109.901 108.800 -0.047 0.000 2.985 213 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.209 213 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.209 213 G C 0.440 175.374 174.900 0.058 0.000 1.165 213 G CA -0.324 44.750 45.100 -0.044 0.000 0.776 213 G HN 0.188 nan 8.290 nan 0.000 0.541 214 K N 0.774 121.193 120.400 0.032 0.000 2.430 214 K HA 0.346 4.665 4.320 -0.001 0.000 0.280 214 K C 1.280 177.946 176.600 0.110 0.000 1.063 214 K CA 0.895 57.183 56.287 0.001 0.000 1.071 214 K CB -0.066 32.437 32.500 0.005 0.000 0.899 214 K HN 0.218 nan 8.250 nan 0.000 0.473 215 G N 3.625 112.417 108.800 -0.013 0.000 2.179 215 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 215 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 215 G C -0.107 174.595 174.900 -0.331 0.000 0.990 215 G CA -0.091 44.946 45.100 -0.106 0.000 0.646 215 G HN 0.660 nan 8.290 nan 0.000 0.517 216 Y N 0.863 121.022 120.300 -0.235 0.000 2.696 216 Y HA 0.448 4.998 4.550 -0.001 0.000 0.260 216 Y C 0.811 176.107 175.900 -1.007 0.000 1.165 216 Y CA -0.582 57.186 58.100 -0.553 0.000 1.189 216 Y CB 0.661 38.949 38.460 -0.286 0.000 1.180 216 Y HN 0.266 nan 8.280 nan 0.000 0.538 217 N N 1.175 119.514 118.700 -0.602 0.000 2.430 217 N HA 0.321 5.060 4.740 -0.001 0.000 0.290 217 N C -2.102 173.258 175.510 -0.249 0.000 1.063 217 N CA -0.215 52.593 53.050 -0.403 0.000 0.883 217 N CB 1.715 40.134 38.487 -0.114 0.000 1.465 217 N HN 0.219 nan 8.380 nan 0.000 0.493 218 L N 3.531 124.653 121.223 -0.168 0.000 2.406 218 L HA 0.483 4.822 4.340 -0.001 0.000 0.270 218 L C -1.189 175.731 176.870 0.084 0.000 0.982 218 L CA -0.691 54.157 54.840 0.013 0.000 0.843 218 L CB 1.149 43.286 42.059 0.130 0.000 1.225 218 L HN 0.486 nan 8.230 nan 0.000 0.412 219 N N 5.873 124.633 118.700 0.100 0.000 2.430 219 N HA 0.451 5.191 4.740 -0.001 0.000 0.292 219 N C -0.646 174.869 175.510 0.010 0.000 1.051 219 N CA -0.458 52.672 53.050 0.134 0.000 0.917 219 N CB 2.567 41.155 38.487 0.169 0.000 1.164 219 N HN 0.430 nan 8.380 nan 0.000 0.484 220 I N 3.459 123.936 120.570 -0.155 0.000 2.557 220 I HA 0.293 4.463 4.170 -0.001 0.000 0.277 220 I C -2.350 173.558 176.117 -0.350 0.000 1.106 220 I CA -2.212 58.982 61.300 -0.177 0.000 1.180 220 I CB 0.559 38.487 38.000 -0.120 0.000 1.392 220 I HN 0.042 nan 8.210 nan 0.000 0.506 221 P HA 0.276 nan 4.420 nan 0.000 0.271 221 P C -0.539 176.776 177.300 0.024 0.000 1.220 221 P CA 0.132 63.163 63.100 -0.114 0.000 0.768 221 P CB 0.763 32.465 31.700 0.005 0.000 0.848 222 L N 5.568 126.880 121.223 0.147 0.000 2.354 222 L HA 0.589 4.929 4.340 -0.001 0.000 0.269 222 L C -2.108 175.031 176.870 0.449 0.000 1.005 222 L CA -2.655 52.340 54.840 0.258 0.000 0.819 222 L CB 2.484 44.687 42.059 0.239 0.000 1.311 222 L HN 0.201 nan 8.230 nan 0.000 0.423 223 P HA 0.134 nan 4.420 nan 0.000 0.274 223 P C -1.142 176.374 177.300 0.361 0.000 1.246 223 P CA -0.490 62.804 63.100 0.324 0.000 0.795 223 P CB 0.873 32.662 31.700 0.149 0.000 1.006 224 K N -0.256 120.183 120.400 0.065 0.000 2.230 224 K HA 0.305 4.624 4.320 -0.001 0.000 0.253 224 K C 1.181 177.836 176.600 0.090 0.000 1.008 224 K CA 0.453 56.747 56.287 0.012 0.000 0.910 224 K CB -0.485 31.839 32.500 -0.293 0.000 0.994 224 K HN 0.817 nan 8.250 nan 0.000 0.495 225 G N 0.862 109.734 108.800 0.120 0.000 2.187 225 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.261 225 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.261 225 G C -0.081 174.847 174.900 0.047 0.000 1.000 225 G CA 0.120 45.263 45.100 0.071 0.000 0.718 225 G HN 0.446 nan 8.290 nan 0.000 0.519 226 L N 1.294 122.544 121.223 0.044 0.000 2.540 226 L HA 0.420 4.759 4.340 -0.001 0.000 0.276 226 L C 0.644 177.444 176.870 -0.116 0.000 1.212 226 L CA 0.355 55.097 54.840 -0.163 0.000 0.893 226 L CB 0.242 41.859 42.059 -0.737 0.000 1.138 226 L HN 0.586 nan 8.230 nan 0.000 0.491 227 N N 1.608 120.273 118.700 -0.058 0.000 2.483 227 N HA 0.301 5.040 4.740 -0.001 0.000 0.285 227 N C 0.339 175.879 175.510 0.049 0.000 1.210 227 N CA -0.638 52.411 53.050 -0.002 0.000 0.931 227 N CB 0.455 38.957 38.487 0.026 0.000 1.220 227 N HN 0.497 nan 8.380 nan 0.000 0.542 228 D N -0.075 120.390 120.400 0.107 0.000 2.154 228 D HA -0.227 4.413 4.640 -0.001 0.000 0.190 228 D C 1.045 177.509 176.300 0.275 0.000 1.003 228 D CA 1.470 55.601 54.000 0.218 0.000 0.849 228 D CB -0.364 40.637 40.800 0.335 0.000 0.942 228 D HN 0.562 nan 8.370 nan 0.000 0.446 229 N N 0.812 119.641 118.700 0.215 0.000 2.094 229 N HA -0.161 4.579 4.740 -0.001 0.000 0.191 229 N C 1.735 177.345 175.510 0.166 0.000 1.023 229 N CA 0.933 54.084 53.050 0.168 0.000 0.857 229 N CB -0.177 38.356 38.487 0.077 0.000 1.013 229 N HN 0.483 nan 8.380 nan 0.000 0.426 230 E N 0.014 120.284 120.200 0.117 0.000 2.051 230 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 230 E C 1.738 178.450 176.600 0.188 0.000 0.991 230 E CA 0.664 57.130 56.400 0.110 0.000 0.799 230 E CB -0.226 29.487 29.700 0.021 0.000 0.748 230 E HN 0.229 nan 8.360 nan 0.000 0.449 231 F N 1.708 121.649 119.950 -0.015 0.000 2.046 231 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 231 F C 1.977 177.810 175.800 0.055 0.000 1.123 231 F CA 1.455 59.437 58.000 -0.029 0.000 1.199 231 F CB -0.335 38.640 39.000 -0.043 0.000 0.972 231 F HN -0.092 nan 8.300 nan 0.000 0.474 232 L N -1.132 120.177 121.223 0.144 0.000 2.131 232 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 232 L C 2.444 179.314 176.870 -0.000 0.000 1.092 232 L CA 1.316 56.172 54.840 0.027 0.000 0.759 232 L CB -0.981 41.188 42.059 0.182 0.000 0.903 232 L HN 0.220 nan 8.230 nan 0.000 0.435 233 F N 1.198 121.119 119.950 -0.049 0.000 2.095 233 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 233 F C 2.418 178.164 175.800 -0.089 0.000 1.104 233 F CA 1.420 59.387 58.000 -0.055 0.000 1.232 233 F CB -0.240 38.742 39.000 -0.030 0.000 0.987 233 F HN -0.010 nan 8.300 nan 0.000 0.475 234 A N 0.477 123.208 122.820 -0.149 0.000 1.968 234 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 234 A C 2.353 179.758 177.584 -0.299 0.000 1.169 234 A CA 1.260 53.148 52.037 -0.248 0.000 0.638 234 A CB -0.998 17.943 19.000 -0.098 0.000 0.812 234 A HN 0.547 nan 8.150 nan 0.000 0.446 235 L N -0.238 120.783 121.223 -0.336 0.000 1.973 235 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 235 L C 2.583 179.311 176.870 -0.237 0.000 1.073 235 L CA 2.213 56.865 54.840 -0.314 0.000 0.746 235 L CB -0.604 41.226 42.059 -0.381 0.000 0.891 235 L HN 0.529 nan 8.230 nan 0.000 0.433 236 E N -0.191 119.869 120.200 -0.233 0.000 2.097 236 E HA -0.331 4.018 4.350 -0.001 0.000 0.196 236 E C 2.073 178.525 176.600 -0.246 0.000 1.000 236 E CA 1.718 57.992 56.400 -0.210 0.000 0.804 236 E CB -0.091 29.500 29.700 -0.183 0.000 0.740 236 E HN 0.346 nan 8.360 nan 0.000 0.454 237 K N 0.870 121.056 120.400 -0.357 0.000 2.001 237 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 237 K C 2.370 178.832 176.600 -0.231 0.000 1.048 237 K CA 1.668 57.733 56.287 -0.369 0.000 0.932 237 K CB -0.075 32.039 32.500 -0.643 0.000 0.715 237 K HN 0.132 nan 8.250 nan 0.000 0.437 238 S N 0.562 116.141 115.700 -0.202 0.000 2.402 238 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 238 S C 1.998 176.552 174.600 -0.077 0.000 1.021 238 S CA 0.950 59.083 58.200 -0.112 0.000 0.974 238 S CB -0.590 62.558 63.200 -0.087 0.000 0.800 238 S HN 0.301 nan 8.310 nan 0.000 0.484 239 L N 1.124 122.295 121.223 -0.088 0.000 2.131 239 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 239 L C 2.960 179.791 176.870 -0.064 0.000 1.092 239 L CA 1.838 56.665 54.840 -0.022 0.000 0.759 239 L CB -0.647 41.385 42.059 -0.044 0.000 0.903 239 L HN 0.431 nan 8.230 nan 0.000 0.435 240 E N 1.059 121.188 120.200 -0.119 0.000 2.051 240 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 240 E C 2.230 178.772 176.600 -0.096 0.000 0.991 240 E CA 1.310 57.636 56.400 -0.123 0.000 0.799 240 E CB -0.073 29.548 29.700 -0.131 0.000 0.748 240 E HN 0.413 nan 8.360 nan 0.000 0.449 241 I N 0.126 120.644 120.570 -0.086 0.000 2.264 241 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 241 I C 2.217 178.263 176.117 -0.119 0.000 1.111 241 I CA 0.727 61.984 61.300 -0.072 0.000 1.382 241 I CB -0.241 37.737 38.000 -0.036 0.000 1.060 241 I HN 0.103 nan 8.210 nan 0.000 0.418 242 V N 0.809 120.627 119.914 -0.160 0.000 2.270 242 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 242 V C 2.542 178.550 176.094 -0.143 0.000 1.043 242 V CA 1.869 63.952 62.300 -0.363 0.000 1.014 242 V CB -0.656 30.988 31.823 -0.299 0.000 0.645 242 V HN 0.398 nan 8.190 nan 0.000 0.447 243 K N 0.154 120.551 120.400 -0.004 0.000 2.103 243 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 243 K C 1.942 178.528 176.600 -0.023 0.000 1.048 243 K CA 1.825 58.116 56.287 0.007 0.000 0.930 243 K CB -0.116 32.305 32.500 -0.132 0.000 0.716 243 K HN 0.586 nan 8.250 nan 0.000 0.444 244 E N -0.273 119.896 120.200 -0.051 0.000 2.478 244 E HA -0.075 4.274 4.350 -0.001 0.000 0.198 244 E C 1.226 177.814 176.600 -0.020 0.000 1.046 244 E CA 0.490 56.868 56.400 -0.037 0.000 0.870 244 E CB 0.496 30.170 29.700 -0.044 0.000 0.818 244 E HN 0.126 nan 8.360 nan 0.000 0.527 245 V N -0.271 119.624 119.914 -0.032 0.000 3.562 245 V HA 0.156 4.275 4.120 -0.001 0.000 0.270 245 V C -0.469 175.709 176.094 0.139 0.000 1.418 245 V CA 0.042 62.336 62.300 -0.010 0.000 1.033 245 V CB 0.598 32.347 31.823 -0.123 0.000 0.820 245 V HN 0.073 nan 8.190 nan 0.000 0.441 246 F N 1.058 120.929 119.950 -0.131 0.000 2.573 246 F HA 0.672 5.199 4.527 -0.001 0.000 0.316 246 F C -0.691 175.123 175.800 0.023 0.000 1.148 246 F CA -0.956 57.016 58.000 -0.047 0.000 0.940 246 F CB 2.003 40.862 39.000 -0.234 0.000 1.214 246 F HN -0.104 nan 8.300 nan 0.000 0.448 247 E N 6.639 126.675 120.200 -0.273 0.000 2.103 247 E HA 0.362 4.711 4.350 -0.001 0.000 0.254 247 E C -2.527 173.869 176.600 -0.339 0.000 0.940 247 E CA -2.216 54.079 56.400 -0.174 0.000 0.771 247 E CB 0.766 30.410 29.700 -0.094 0.000 1.153 247 E HN 0.202 nan 8.360 nan 0.000 0.428 248 P HA -0.020 nan 4.420 nan 0.000 0.264 248 P C 0.086 177.409 177.300 0.039 0.000 1.193 248 P CA 0.245 63.277 63.100 -0.112 0.000 0.763 248 P CB 0.875 32.610 31.700 0.058 0.000 0.810 249 E N 1.083 121.336 120.200 0.089 0.000 2.190 249 E HA 0.118 4.467 4.350 -0.001 0.000 0.191 249 E C 0.455 177.226 176.600 0.286 0.000 0.978 249 E CA 0.425 56.963 56.400 0.230 0.000 0.839 249 E CB 0.440 30.371 29.700 0.385 0.000 0.787 249 E HN 0.193 nan 8.360 nan 0.000 0.473 250 V N -0.040 119.973 119.914 0.165 0.000 3.204 250 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 250 V C -2.141 173.942 176.094 -0.018 0.000 1.328 250 V CA -0.966 61.330 62.300 -0.006 0.000 1.035 250 V CB 1.955 33.605 31.823 -0.289 0.000 1.095 250 V HN 0.238 nan 8.190 nan 0.000 0.442 251 Y N 3.564 123.736 120.300 -0.213 0.000 2.571 251 Y HA 0.887 5.436 4.550 -0.001 0.000 0.341 251 Y C -2.020 173.719 175.900 -0.269 0.000 1.076 251 Y CA -1.496 56.480 58.100 -0.207 0.000 1.029 251 Y CB 1.523 39.825 38.460 -0.263 0.000 1.308 251 Y HN 0.537 nan 8.280 nan 0.000 0.461 252 L N 3.848 125.076 121.223 0.008 0.000 2.342 252 L HA 0.696 5.035 4.340 -0.001 0.000 0.271 252 L C -1.226 175.729 176.870 0.141 0.000 1.008 252 L CA -0.845 53.977 54.840 -0.031 0.000 0.818 252 L CB 1.908 44.028 42.059 0.101 0.000 1.296 252 L HN 0.744 nan 8.230 nan 0.000 0.427 253 L N 2.470 123.778 121.223 0.141 0.000 2.381 253 L HA 0.605 4.944 4.340 -0.001 0.000 0.274 253 L C -0.719 176.269 176.870 0.196 0.000 0.988 253 L CA -0.294 54.657 54.840 0.185 0.000 0.824 253 L CB 1.812 44.144 42.059 0.455 0.000 1.263 253 L HN 0.758 nan 8.230 nan 0.000 0.410 254 Q N 4.856 124.713 119.800 0.095 0.000 2.271 254 Q HA 0.674 5.014 4.340 -0.001 0.000 0.258 254 Q C -1.762 174.401 176.000 0.271 0.000 0.936 254 Q CA -0.212 55.714 55.803 0.204 0.000 0.909 254 Q CB 1.659 30.515 28.738 0.196 0.000 1.253 254 Q HN 0.727 nan 8.270 nan 0.000 0.440 255 L N 3.643 125.097 121.223 0.385 0.000 2.581 255 L HA 0.542 4.882 4.340 -0.001 0.000 0.241 255 L C 0.364 177.663 176.870 0.714 0.000 1.265 255 L CA -0.876 54.281 54.840 0.528 0.000 0.954 255 L CB 1.016 43.333 42.059 0.430 0.000 1.269 255 L HN 0.914 nan 8.230 nan 0.000 0.475 256 G N -0.262 108.814 108.800 0.460 0.000 2.406 256 G HA2 0.268 4.227 3.960 -0.001 0.000 0.251 256 G HA3 0.268 4.227 3.960 -0.001 0.000 0.251 256 G C 0.992 175.932 174.900 0.066 0.000 1.271 256 G CA 0.067 45.323 45.100 0.261 0.000 0.859 256 G HN 0.499 nan 8.290 nan 0.000 0.540 257 T N -1.092 113.260 114.554 -0.338 0.000 3.144 257 T HA 0.018 4.368 4.350 -0.001 0.000 0.249 257 T C 1.273 175.701 174.700 -0.453 0.000 1.089 257 T CA 0.674 62.339 62.100 -0.726 0.000 0.989 257 T CB 0.150 68.414 68.868 -1.007 0.000 0.992 257 T HN 0.505 nan 8.240 nan 0.000 0.540 258 D N 1.910 122.193 120.400 -0.196 0.000 2.348 258 D HA -0.039 4.601 4.640 -0.001 0.000 0.216 258 D C -0.502 175.757 176.300 -0.068 0.000 0.970 258 D CA -0.137 53.838 54.000 -0.043 0.000 0.889 258 D CB -1.163 39.780 40.800 0.238 0.000 0.912 258 D HN 0.359 nan 8.370 nan 0.000 0.524 259 P HA -0.046 nan 4.420 nan 0.000 0.229 259 P C 0.673 177.927 177.300 -0.076 0.000 1.160 259 P CA 0.230 63.323 63.100 -0.011 0.000 0.777 259 P CB 0.176 31.873 31.700 -0.005 0.000 0.814 260 L N 0.463 121.555 121.223 -0.218 0.000 2.485 260 L HA -0.030 4.310 4.340 -0.001 0.000 0.275 260 L C 2.275 179.041 176.870 -0.173 0.000 1.207 260 L CA -0.471 54.228 54.840 -0.234 0.000 0.855 260 L CB 0.047 41.901 42.059 -0.342 0.000 1.114 260 L HN -0.104 nan 8.230 nan 0.000 0.485 261 L N 2.815 123.952 121.223 -0.143 0.000 2.034 261 L HA -0.277 4.063 4.340 -0.001 0.000 0.217 261 L C 2.082 178.824 176.870 -0.213 0.000 1.077 261 L CA 2.082 56.846 54.840 -0.126 0.000 0.769 261 L CB -0.361 41.643 42.059 -0.091 0.000 0.890 261 L HN 0.650 nan 8.230 nan 0.000 0.435 262 E N -0.459 119.563 120.200 -0.297 0.000 2.347 262 E HA -0.065 4.285 4.350 -0.001 0.000 0.196 262 E C 0.460 176.725 176.600 -0.557 0.000 1.008 262 E CA 0.466 56.568 56.400 -0.497 0.000 0.852 262 E CB -0.381 28.877 29.700 -0.737 0.000 0.783 262 E HN 0.477 nan 8.360 nan 0.000 0.505 263 D N -0.673 119.525 120.400 -0.337 0.000 2.317 263 D HA -0.014 4.626 4.640 -0.001 0.000 0.252 263 D C 0.122 176.324 176.300 -0.163 0.000 1.174 263 D CA -0.089 53.815 54.000 -0.160 0.000 0.866 263 D CB 0.441 41.208 40.800 -0.055 0.000 1.127 263 D HN 0.092 nan 8.370 nan 0.000 0.467 264 Y N 2.422 122.756 120.300 0.057 0.000 2.352 264 Y HA -0.051 4.499 4.550 -0.001 0.000 0.292 264 Y C 2.040 177.879 175.900 -0.101 0.000 1.136 264 Y CA 0.448 58.531 58.100 -0.029 0.000 1.227 264 Y CB 0.055 38.447 38.460 -0.113 0.000 0.991 264 Y HN 0.388 nan 8.280 nan 0.000 0.545 265 L N 0.013 121.257 121.223 0.035 0.000 2.713 265 L HA 0.036 4.375 4.340 -0.001 0.000 0.245 265 L C 0.490 177.363 176.870 0.005 0.000 1.169 265 L CA 0.179 54.992 54.840 -0.045 0.000 0.962 265 L CB -0.350 41.540 42.059 -0.282 0.000 1.161 265 L HN 0.039 nan 8.230 nan 0.000 0.427 266 S N -0.897 114.772 115.700 -0.051 0.000 2.541 266 S HA 0.363 4.833 4.470 -0.001 0.000 0.271 266 S C 0.196 174.724 174.600 -0.119 0.000 1.133 266 S CA -0.781 57.308 58.200 -0.185 0.000 0.876 266 S CB 1.525 64.602 63.200 -0.205 0.000 1.105 266 S HN -0.029 nan 8.310 nan 0.000 0.470 267 K N 2.638 122.952 120.400 -0.144 0.000 2.397 267 K HA 0.276 4.596 4.320 -0.001 0.000 0.202 267 K C -0.413 176.295 176.600 0.180 0.000 1.022 267 K CA 0.010 56.303 56.287 0.010 0.000 1.141 267 K CB -0.177 32.334 32.500 0.018 0.000 0.857 267 K HN 0.631 nan 8.250 nan 0.000 0.514 268 F N 1.678 121.615 119.950 -0.021 0.000 2.399 268 F HA 0.181 4.708 4.527 -0.001 0.000 0.342 268 F C 0.925 176.678 175.800 -0.079 0.000 1.106 268 F CA -0.769 57.204 58.000 -0.045 0.000 1.196 268 F CB 0.759 39.709 39.000 -0.084 0.000 1.163 268 F HN -0.079 nan 8.300 nan 0.000 0.547 269 N N 4.587 123.350 118.700 0.106 0.000 2.908 269 N HA 0.259 4.999 4.740 -0.001 0.000 0.316 269 N C -0.476 175.017 175.510 -0.029 0.000 1.619 269 N CA -0.050 53.009 53.050 0.015 0.000 1.045 269 N CB 0.535 39.028 38.487 0.009 0.000 1.357 269 N HN 0.359 nan 8.380 nan 0.000 0.501 270 L N 0.313 121.499 121.223 -0.062 0.000 2.468 270 L HA 0.396 4.735 4.340 -0.001 0.000 0.254 270 L C 1.086 177.880 176.870 -0.126 0.000 1.171 270 L CA -0.336 54.434 54.840 -0.117 0.000 0.809 270 L CB 0.664 42.589 42.059 -0.223 0.000 1.155 270 L HN 0.195 nan 8.230 nan 0.000 0.473 271 S N -1.331 114.283 115.700 -0.144 0.000 2.648 271 S HA 0.312 4.782 4.470 -0.001 0.000 0.305 271 S C 0.349 174.845 174.600 -0.172 0.000 1.094 271 S CA -0.883 57.212 58.200 -0.176 0.000 0.983 271 S CB 1.683 64.740 63.200 -0.238 0.000 1.101 271 S HN 0.622 nan 8.310 nan 0.000 0.514 272 N N 0.080 118.687 118.700 -0.155 0.000 2.036 272 N HA -0.152 4.587 4.740 -0.001 0.000 0.195 272 N C 1.620 177.093 175.510 -0.061 0.000 1.037 272 N CA 1.634 54.641 53.050 -0.070 0.000 0.855 272 N CB -0.448 38.003 38.487 -0.060 0.000 1.033 272 N HN 0.451 nan 8.380 nan 0.000 0.423 273 V N 1.339 121.089 119.914 -0.273 0.000 2.332 273 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 273 V C 2.348 178.167 176.094 -0.457 0.000 1.055 273 V CA 2.002 64.051 62.300 -0.419 0.000 1.038 273 V CB -1.003 30.329 31.823 -0.819 0.000 0.651 273 V HN 0.373 nan 8.190 nan 0.000 0.450 274 A N -0.510 121.966 122.820 -0.574 0.000 1.933 274 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 274 A C 2.102 179.747 177.584 0.101 0.000 1.175 274 A CA 1.867 53.768 52.037 -0.226 0.000 0.628 274 A CB -0.672 18.274 19.000 -0.089 0.000 0.814 274 A HN 0.498 nan 8.150 nan 0.000 0.444 275 F N 0.330 120.236 119.950 -0.074 0.000 2.075 275 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 275 F C 1.961 177.812 175.800 0.086 0.000 1.113 275 F CA 1.656 59.670 58.000 0.023 0.000 1.218 275 F CB -0.411 38.549 39.000 -0.066 0.000 0.984 275 F HN 0.201 nan 8.300 nan 0.000 0.472 276 L N 0.316 121.564 121.223 0.042 0.000 2.042 276 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 276 L C 2.416 179.327 176.870 0.067 0.000 1.076 276 L CA 1.758 56.600 54.840 0.003 0.000 0.749 276 L CB -0.490 41.595 42.059 0.044 0.000 0.893 276 L HN 0.161 nan 8.230 nan 0.000 0.432 277 K N -0.517 119.933 120.400 0.084 0.000 2.148 277 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 277 K C 2.045 178.707 176.600 0.103 0.000 1.050 277 K CA 1.045 57.410 56.287 0.129 0.000 0.942 277 K CB -0.092 32.550 32.500 0.238 0.000 0.724 277 K HN 0.410 nan 8.250 nan 0.000 0.446 278 A N 1.203 124.096 122.820 0.121 0.000 1.902 278 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 278 A C 1.951 179.562 177.584 0.046 0.000 1.181 278 A CA 1.201 53.298 52.037 0.100 0.000 0.623 278 A CB -0.623 18.547 19.000 0.284 0.000 0.818 278 A HN 0.316 nan 8.150 nan 0.000 0.443 279 F N 1.627 121.475 119.950 -0.170 0.000 2.075 279 F HA -0.176 4.351 4.527 -0.001 0.000 0.297 279 F C 2.014 177.744 175.800 -0.117 0.000 1.113 279 F CA 2.056 59.936 58.000 -0.198 0.000 1.218 279 F CB -0.381 38.422 39.000 -0.329 0.000 0.984 279 F HN 0.218 nan 8.300 nan 0.000 0.472 280 N N 0.764 119.381 118.700 -0.138 0.000 2.309 280 N HA -0.131 4.609 4.740 -0.001 0.000 0.182 280 N C 2.117 177.528 175.510 -0.165 0.000 1.018 280 N CA 1.453 54.372 53.050 -0.218 0.000 0.876 280 N CB -0.345 38.103 38.487 -0.065 0.000 0.972 280 N HN 0.391 nan 8.380 nan 0.000 0.434 281 I N 0.345 120.855 120.570 -0.101 0.000 2.252 281 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 281 I C 1.955 177.996 176.117 -0.126 0.000 1.102 281 I CA 0.686 61.929 61.300 -0.095 0.000 1.385 281 I CB -0.122 37.839 38.000 -0.066 0.000 1.064 281 I HN -0.104 nan 8.210 nan 0.000 0.414 282 V N 0.931 120.770 119.914 -0.126 0.000 2.407 282 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 282 V C 2.454 178.493 176.094 -0.092 0.000 1.055 282 V CA 1.782 64.024 62.300 -0.097 0.000 1.049 282 V CB -0.774 30.997 31.823 -0.087 0.000 0.662 282 V HN 0.394 nan 8.190 nan 0.000 0.455 283 R N -0.156 120.252 120.500 -0.154 0.000 2.148 283 R HA -0.086 4.253 4.340 -0.001 0.000 0.223 283 R C 2.210 178.477 176.300 -0.056 0.000 1.088 283 R CA 1.173 57.229 56.100 -0.073 0.000 0.985 283 R CB -0.180 29.973 30.300 -0.244 0.000 0.880 283 R HN 0.631 nan 8.270 nan 0.000 0.451 284 E N 0.191 120.326 120.200 -0.109 0.000 2.107 284 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 284 E C 1.915 178.422 176.600 -0.155 0.000 0.982 284 E CA 1.086 57.422 56.400 -0.107 0.000 0.809 284 E CB 0.153 29.788 29.700 -0.107 0.000 0.756 284 E HN 0.095 nan 8.360 nan 0.000 0.459 285 V N 0.116 119.886 119.914 -0.239 0.000 2.346 285 V HA -0.139 3.980 4.120 -0.001 0.000 0.244 285 V C 1.391 177.122 176.094 -0.604 0.000 1.037 285 V CA 1.505 63.510 62.300 -0.492 0.000 1.029 285 V CB -0.249 31.146 31.823 -0.714 0.000 0.663 285 V HN 0.191 nan 8.190 nan 0.000 0.454 286 F N -0.202 119.665 119.950 -0.139 0.000 2.661 286 F HA 0.597 5.124 4.527 -0.001 0.000 0.306 286 F C 1.402 177.290 175.800 0.146 0.000 1.094 286 F CA 0.524 58.486 58.000 -0.063 0.000 1.254 286 F CB 0.256 39.078 39.000 -0.296 0.000 1.040 286 F HN 0.287 nan 8.300 nan 0.000 0.562 287 G N 0.582 109.530 108.800 0.246 0.000 2.512 287 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.240 287 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.240 287 G C -0.498 174.623 174.900 0.368 0.000 1.246 287 G CA -0.803 44.448 45.100 0.252 0.000 0.919 287 G HN 0.060 nan 8.290 nan 0.000 0.577 288 E N 1.033 121.429 120.200 0.326 0.000 2.277 288 E HA 0.610 4.960 4.350 -0.001 0.000 0.274 288 E C 0.639 177.225 176.600 -0.024 0.000 1.022 288 E CA 0.434 57.021 56.400 0.312 0.000 0.853 288 E CB 1.309 31.228 29.700 0.365 0.000 1.086 288 E HN 1.194 nan 8.360 nan 0.000 0.397 289 G N -0.067 108.312 108.800 -0.701 0.000 2.827 289 G HA2 0.419 4.379 3.960 -0.001 0.000 0.296 289 G HA3 0.419 4.379 3.960 -0.001 0.000 0.296 289 G C -1.087 172.689 174.900 -1.873 0.000 1.362 289 G CA -0.572 43.443 45.100 -1.809 0.000 0.809 289 G HN 0.266 nan 8.290 nan 0.000 0.522 290 V N 0.684 119.659 119.914 -1.565 0.000 2.461 290 V HA 0.312 4.432 4.120 -0.001 0.000 0.275 290 V C -0.965 174.701 176.094 -0.714 0.000 1.047 290 V CA -0.183 61.534 62.300 -0.973 0.000 0.955 290 V CB 0.104 31.566 31.823 -0.601 0.000 0.988 290 V HN 0.494 nan 8.190 nan 0.000 0.471 291 Y N 5.361 125.685 120.300 0.040 0.000 2.335 291 Y HA 0.640 5.190 4.550 -0.001 0.000 0.339 291 Y C 0.229 176.324 175.900 0.325 0.000 0.987 291 Y CA -0.689 57.543 58.100 0.220 0.000 1.140 291 Y CB 0.990 39.612 38.460 0.272 0.000 1.173 291 Y HN 0.421 nan 8.280 nan 0.000 0.486 292 L N 2.009 123.467 121.223 0.391 0.000 2.304 292 L HA 0.749 5.089 4.340 -0.001 0.000 0.268 292 L C 0.880 177.926 176.870 0.293 0.000 1.010 292 L CA -0.939 54.042 54.840 0.235 0.000 0.813 292 L CB 1.451 43.601 42.059 0.152 0.000 1.315 292 L HN 0.780 nan 8.230 nan 0.000 0.445 293 G N -1.033 107.782 108.800 0.024 0.000 2.714 293 G HA2 0.720 4.680 3.960 -0.001 0.000 0.197 293 G HA3 0.720 4.680 3.960 -0.001 0.000 0.197 293 G C -0.243 174.811 174.900 0.257 0.000 1.449 293 G CA 0.070 45.222 45.100 0.086 0.000 1.065 293 G HN 0.953 nan 8.290 nan 0.000 0.575 294 G N -2.620 106.372 108.800 0.319 0.000 2.344 294 G HA2 0.545 4.504 3.960 -0.001 0.000 0.282 294 G HA3 0.545 4.504 3.960 -0.001 0.000 0.282 294 G C 0.050 174.980 174.900 0.051 0.000 1.281 294 G CA 0.173 45.338 45.100 0.109 0.000 0.877 294 G HN 1.340 nan 8.290 nan 0.000 0.494 295 G N -1.109 107.669 108.800 -0.037 0.000 2.559 295 G HA2 0.642 4.601 3.960 -0.001 0.000 0.235 295 G HA3 0.642 4.601 3.960 -0.001 0.000 0.235 295 G C 0.486 175.172 174.900 -0.357 0.000 1.266 295 G CA 0.878 45.906 45.100 -0.121 0.000 0.847 295 G HN 1.951 nan 8.290 nan 0.000 0.583 296 G N 0.139 108.360 108.800 -0.965 0.000 2.139 296 G HA2 0.387 4.347 3.960 -0.001 0.000 0.315 296 G HA3 0.387 4.347 3.960 -0.001 0.000 0.315 296 G C -0.678 173.533 174.900 -1.148 0.000 1.599 296 G CA -0.542 44.055 45.100 -0.838 0.000 0.960 296 G HN 0.550 nan 8.290 nan 0.000 0.615 297 Y N 0.309 120.511 120.300 -0.163 0.000 2.471 297 Y HA 0.315 4.864 4.550 -0.001 0.000 0.249 297 Y C 0.961 176.709 175.900 -0.254 0.000 1.116 297 Y CA -0.544 57.483 58.100 -0.122 0.000 1.240 297 Y CB 0.673 39.140 38.460 0.011 0.000 1.251 297 Y HN 0.674 nan 8.280 nan 0.000 0.527 298 H N 4.038 122.907 119.070 -0.335 0.000 2.594 298 H HA 0.211 4.767 4.556 -0.001 0.000 0.304 298 H C -1.718 173.282 175.328 -0.546 0.000 1.068 298 H CA -2.541 53.132 56.048 -0.625 0.000 1.308 298 H CB 1.470 30.959 29.762 -0.455 0.000 1.409 298 H HN -0.147 nan 8.280 nan 0.000 0.460 299 P HA -0.281 nan 4.420 nan 0.000 0.216 299 P C 0.680 177.861 177.300 -0.198 0.000 1.153 299 P CA 1.504 64.352 63.100 -0.420 0.000 0.858 299 P CB 0.234 31.750 31.700 -0.306 0.000 0.789 300 Y N 0.570 120.632 120.300 -0.396 0.000 2.163 300 Y HA -0.016 4.534 4.550 -0.001 0.000 0.288 300 Y C 2.990 178.781 175.900 -0.182 0.000 1.136 300 Y CA 0.550 58.545 58.100 -0.174 0.000 1.147 300 Y CB -1.875 36.605 38.460 0.033 0.000 0.987 300 Y HN -0.025 nan 8.280 nan 0.000 0.509 301 A N 0.246 123.122 122.820 0.093 0.000 1.873 301 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 301 A C 2.368 179.746 177.584 -0.343 0.000 1.186 301 A CA 1.341 53.275 52.037 -0.172 0.000 0.616 301 A CB -1.177 17.676 19.000 -0.246 0.000 0.823 301 A HN 0.492 nan 8.150 nan 0.000 0.442 302 L N -0.401 120.571 121.223 -0.419 0.000 1.963 302 L HA -0.258 4.082 4.340 -0.001 0.000 0.220 302 L C 2.760 179.341 176.870 -0.480 0.000 1.076 302 L CA 2.187 56.640 54.840 -0.645 0.000 0.772 302 L CB -0.560 41.149 42.059 -0.583 0.000 0.892 302 L HN 0.391 nan 8.230 nan 0.000 0.435 303 A N 0.014 122.578 122.820 -0.425 0.000 1.865 303 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 303 A C 2.276 179.562 177.584 -0.496 0.000 1.191 303 A CA 1.977 53.669 52.037 -0.575 0.000 0.623 303 A CB -0.692 17.631 19.000 -1.128 0.000 0.826 303 A HN 0.559 nan 8.150 nan 0.000 0.444 304 R N -0.635 119.617 120.500 -0.414 0.000 2.073 304 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 304 R C 2.539 178.841 176.300 0.003 0.000 1.134 304 R CA 1.276 57.310 56.100 -0.110 0.000 0.952 304 R CB -0.564 29.706 30.300 -0.050 0.000 0.850 304 R HN 0.527 nan 8.270 nan 0.000 0.433 305 A N 0.774 123.538 122.820 -0.093 0.000 1.858 305 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 305 A C 1.694 179.415 177.584 0.229 0.000 1.190 305 A CA 1.130 53.149 52.037 -0.030 0.000 0.617 305 A CB -0.752 18.025 19.000 -0.373 0.000 0.827 305 A HN 0.407 nan 8.150 nan 0.000 0.443 306 W N 0.436 121.769 121.300 0.055 0.000 2.519 306 W HA 0.001 4.661 4.660 -0.001 0.000 0.266 306 W C 2.355 178.982 176.519 0.180 0.000 1.253 306 W CA 1.256 58.691 57.345 0.151 0.000 1.274 306 W CB -1.502 28.081 29.460 0.204 0.000 1.114 306 W HN 0.323 nan 8.180 nan 0.000 0.596 307 T N 1.061 115.852 114.554 0.395 0.000 2.821 307 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 307 T C 2.109 176.991 174.700 0.305 0.000 1.046 307 T CA 1.055 63.395 62.100 0.401 0.000 1.139 307 T CB -0.416 68.732 68.868 0.467 0.000 0.871 307 T HN 0.016 nan 8.240 nan 0.000 0.454 308 L N 0.517 121.871 121.223 0.218 0.000 2.083 308 L HA -0.072 4.268 4.340 -0.001 0.000 0.209 308 L C 2.353 179.246 176.870 0.039 0.000 1.083 308 L CA 0.809 55.726 54.840 0.127 0.000 0.752 308 L CB -0.457 41.672 42.059 0.115 0.000 0.899 308 L HN 0.253 nan 8.230 nan 0.000 0.433 309 I N -1.132 119.428 120.570 -0.017 0.000 2.315 309 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 309 I C 2.272 178.277 176.117 -0.187 0.000 1.117 309 I CA 1.531 62.620 61.300 -0.352 0.000 1.404 309 I CB -1.163 36.405 38.000 -0.719 0.000 1.071 309 I HN 0.589 nan 8.210 nan 0.000 0.419 310 W N 1.353 122.577 121.300 -0.126 0.000 2.381 310 W HA -0.236 4.424 4.660 -0.001 0.000 0.301 310 W C 2.591 179.114 176.519 0.006 0.000 1.205 310 W CA 1.195 58.528 57.345 -0.020 0.000 1.285 310 W CB -0.152 29.365 29.460 0.094 0.000 1.133 310 W HN 0.138 nan 8.180 nan 0.000 0.521 311 C N 0.662 119.921 119.300 -0.068 0.000 2.432 311 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 311 C C 2.630 177.509 174.990 -0.186 0.000 1.249 311 C CA 1.119 60.045 59.018 -0.152 0.000 1.725 311 C CB -1.261 26.481 27.740 0.003 0.000 2.028 311 C HN 0.358 nan 8.230 nan 0.000 0.477 312 E N 0.728 120.861 120.200 -0.111 0.000 2.085 312 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 312 E C 2.095 178.631 176.600 -0.106 0.000 0.994 312 E CA 1.299 57.662 56.400 -0.061 0.000 0.801 312 E CB -0.370 29.350 29.700 0.034 0.000 0.743 312 E HN 0.635 nan 8.360 nan 0.000 0.453 313 L N -0.195 120.914 121.223 -0.190 0.000 2.044 313 L HA -0.071 4.269 4.340 -0.001 0.000 0.205 313 L C 2.517 179.175 176.870 -0.353 0.000 1.075 313 L CA 1.054 55.766 54.840 -0.215 0.000 0.747 313 L CB -0.420 41.511 42.059 -0.214 0.000 0.903 313 L HN 0.009 nan 8.230 nan 0.000 0.435 314 S N 0.158 115.456 115.700 -0.669 0.000 2.595 314 S HA -0.033 4.436 4.470 -0.001 0.000 0.235 314 S C 1.388 175.796 174.600 -0.320 0.000 0.974 314 S CA 0.574 58.366 58.200 -0.681 0.000 0.942 314 S CB -0.818 61.696 63.200 -1.142 0.000 0.766 314 S HN 0.641 nan 8.310 nan 0.000 0.536 315 G N 2.124 110.790 108.800 -0.225 0.000 2.356 315 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.296 315 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.296 315 G C -0.121 174.721 174.900 -0.098 0.000 1.022 315 G CA 0.706 45.732 45.100 -0.123 0.000 0.961 315 G HN 0.876 nan 8.290 nan 0.000 0.510 316 R N -1.262 119.172 120.500 -0.111 0.000 2.621 316 R HA 0.695 5.035 4.340 -0.001 0.000 0.292 316 R C -0.529 175.752 176.300 -0.031 0.000 0.969 316 R CA -1.130 54.934 56.100 -0.060 0.000 0.887 316 R CB 1.556 31.822 30.300 -0.056 0.000 1.180 316 R HN 0.005 nan 8.270 nan 0.000 0.450 317 E N 1.469 121.663 120.200 -0.009 0.000 2.442 317 E HA 0.042 4.392 4.350 -0.001 0.000 0.262 317 E C -0.488 176.125 176.600 0.021 0.000 1.004 317 E CA -0.010 56.395 56.400 0.008 0.000 0.928 317 E CB 0.874 30.581 29.700 0.012 0.000 0.937 317 E HN 0.387 nan 8.360 nan 0.000 0.446 318 V N 6.513 126.446 119.914 0.032 0.000 2.408 318 V HA 0.186 4.306 4.120 -0.001 0.000 0.267 318 V C -1.738 174.384 176.094 0.046 0.000 1.047 318 V CA -1.508 60.821 62.300 0.049 0.000 0.937 318 V CB 0.459 32.317 31.823 0.058 0.000 0.999 318 V HN 0.675 nan 8.190 nan 0.000 0.472 319 P HA 0.065 nan 4.420 nan 0.000 0.268 319 P C 0.540 177.867 177.300 0.046 0.000 1.205 319 P CA -0.128 62.993 63.100 0.035 0.000 0.771 319 P CB 0.872 32.585 31.700 0.021 0.000 0.858 320 E N 2.467 122.692 120.200 0.042 0.000 2.285 320 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 320 E C 0.616 177.248 176.600 0.053 0.000 0.997 320 E CA 0.333 56.763 56.400 0.050 0.000 0.845 320 E CB 0.064 29.792 29.700 0.046 0.000 0.782 320 E HN 0.325 nan 8.360 nan 0.000 0.491 321 K N 1.176 121.602 120.400 0.043 0.000 2.352 321 K HA 0.413 4.733 4.320 -0.001 0.000 0.240 321 K C -0.776 175.841 176.600 0.029 0.000 1.017 321 K CA -0.969 55.343 56.287 0.042 0.000 0.851 321 K CB 1.416 33.936 32.500 0.032 0.000 1.261 321 K HN 0.059 nan 8.250 nan 0.000 0.451 322 L N 2.205 123.444 121.223 0.026 0.000 2.317 322 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 322 L C 0.655 177.508 176.870 -0.027 0.000 1.024 322 L CA -1.194 53.640 54.840 -0.009 0.000 0.810 322 L CB 1.311 43.386 42.059 0.027 0.000 1.240 322 L HN 0.795 nan 8.230 nan 0.000 0.427 323 N N 1.875 120.537 118.700 -0.063 0.000 2.294 323 N HA 0.043 4.783 4.740 -0.001 0.000 0.248 323 N C 0.269 175.751 175.510 -0.047 0.000 1.300 323 N CA -0.422 52.598 53.050 -0.050 0.000 0.925 323 N CB 0.376 38.825 38.487 -0.062 0.000 1.188 323 N HN 0.492 nan 8.380 nan 0.000 0.512 324 N N 0.119 118.799 118.700 -0.034 0.000 2.188 324 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 324 N C 1.409 176.897 175.510 -0.035 0.000 1.018 324 N CA 0.947 53.982 53.050 -0.025 0.000 0.858 324 N CB -0.207 38.271 38.487 -0.015 0.000 0.989 324 N HN 0.643 nan 8.380 nan 0.000 0.426 325 K N 1.082 121.452 120.400 -0.050 0.000 2.063 325 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 325 K C 1.951 178.510 176.600 -0.068 0.000 1.048 325 K CA 1.364 57.618 56.287 -0.055 0.000 0.928 325 K CB -0.029 32.432 32.500 -0.065 0.000 0.713 325 K HN 0.103 nan 8.250 nan 0.000 0.442 326 A N 1.354 124.104 122.820 -0.116 0.000 1.897 326 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 326 A C 1.848 179.425 177.584 -0.012 0.000 1.181 326 A CA 1.479 53.434 52.037 -0.137 0.000 0.620 326 A CB -0.286 18.499 19.000 -0.359 0.000 0.821 326 A HN 0.298 nan 8.150 nan 0.000 0.443 327 K N -0.077 120.306 120.400 -0.028 0.000 2.057 327 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 327 K C 1.909 178.485 176.600 -0.039 0.000 1.049 327 K CA 1.641 57.910 56.287 -0.031 0.000 0.931 327 K CB -0.206 32.286 32.500 -0.014 0.000 0.714 327 K HN 0.621 nan 8.250 nan 0.000 0.440 328 E N 0.878 121.066 120.200 -0.021 0.000 2.072 328 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 328 E C 2.018 178.614 176.600 -0.008 0.000 0.985 328 E CA 0.747 57.142 56.400 -0.009 0.000 0.801 328 E CB -0.112 29.585 29.700 -0.006 0.000 0.750 328 E HN 0.102 nan 8.360 nan 0.000 0.452 329 L N 1.351 122.572 121.223 -0.003 0.000 1.970 329 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 329 L C 2.093 178.958 176.870 -0.008 0.000 1.071 329 L CA 1.730 56.579 54.840 0.015 0.000 0.751 329 L CB -0.612 41.480 42.059 0.056 0.000 0.889 329 L HN 0.126 nan 8.230 nan 0.000 0.432 330 L N -0.521 120.662 121.223 -0.066 0.000 2.043 330 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 330 L C 2.545 179.335 176.870 -0.133 0.000 1.075 330 L CA 1.804 56.496 54.840 -0.247 0.000 0.752 330 L CB -0.739 40.923 42.059 -0.662 0.000 0.891 330 L HN 0.338 nan 8.230 nan 0.000 0.432 331 K N -0.221 120.140 120.400 -0.065 0.000 2.439 331 K HA -0.072 4.247 4.320 -0.001 0.000 0.197 331 K C 2.187 178.832 176.600 0.075 0.000 1.041 331 K CA 1.289 57.613 56.287 0.062 0.000 0.970 331 K CB -0.037 32.493 32.500 0.051 0.000 0.773 331 K HN 0.396 nan 8.250 nan 0.000 0.479 332 S N 0.587 116.314 115.700 0.046 0.000 2.470 332 S HA 0.049 4.519 4.470 -0.001 0.000 0.225 332 S C 0.922 175.559 174.600 0.062 0.000 1.006 332 S CA -0.130 58.098 58.200 0.046 0.000 0.934 332 S CB -0.258 62.960 63.200 0.029 0.000 0.778 332 S HN 0.088 nan 8.310 nan 0.000 0.517 333 I N 4.243 124.859 120.570 0.077 0.000 2.533 333 I HA 0.103 4.273 4.170 -0.001 0.000 0.284 333 I C -0.478 175.720 176.117 0.134 0.000 1.109 333 I CA -0.381 60.974 61.300 0.093 0.000 1.412 333 I CB 0.410 38.464 38.000 0.089 0.000 1.396 333 I HN 0.310 nan 8.210 nan 0.000 0.543 334 D N 6.462 126.930 120.400 0.113 0.000 2.313 334 D HA 0.034 4.674 4.640 -0.001 0.000 0.239 334 D C 0.007 176.410 176.300 0.172 0.000 1.142 334 D CA -0.390 53.680 54.000 0.115 0.000 0.847 334 D CB 1.485 42.326 40.800 0.069 0.000 1.082 334 D HN 0.491 nan 8.370 nan 0.000 0.480 335 F N 1.956 121.908 119.950 0.003 0.000 2.619 335 F HA 0.215 4.742 4.527 -0.001 0.000 0.281 335 F C 0.214 176.009 175.800 -0.008 0.000 1.065 335 F CA 0.221 58.207 58.000 -0.023 0.000 1.304 335 F CB 0.096 39.036 39.000 -0.100 0.000 1.059 335 F HN 0.557 nan 8.300 nan 0.000 0.648 336 E N 2.344 122.309 120.200 -0.391 0.000 7.387 336 E HA -0.252 4.098 4.350 -0.001 0.000 0.318 336 E C -0.767 175.276 176.600 -0.928 0.000 0.824 336 E CA 0.259 56.375 56.400 -0.473 0.000 1.347 336 E CB -0.573 28.935 29.700 -0.320 0.000 0.927 336 E HN 0.440 nan 8.360 nan 0.000 0.269 337 E N 3.274 123.179 120.200 -0.492 0.000 2.392 337 E HA 0.134 4.483 4.350 -0.001 0.000 0.264 337 E C 0.287 176.710 176.600 -0.295 0.000 1.024 337 E CA 0.188 56.440 56.400 -0.247 0.000 0.903 337 E CB 0.362 30.102 29.700 0.067 0.000 0.963 337 E HN 0.435 nan 8.360 nan 0.000 0.432 338 F N 2.774 122.325 119.950 -0.665 0.000 2.060 338 F HA -0.088 4.438 4.527 -0.001 0.000 0.295 338 F C 1.104 176.646 175.800 -0.431 0.000 1.120 338 F CA 1.398 58.883 58.000 -0.860 0.000 1.205 338 F CB 0.047 37.959 39.000 -1.814 0.000 0.986 338 F HN 0.474 nan 8.300 nan 0.000 0.470 339 D N 1.270 121.559 120.400 -0.185 0.000 2.398 339 D HA -0.018 4.622 4.640 -0.001 0.000 0.250 339 D C 0.544 176.800 176.300 -0.074 0.000 1.287 339 D CA 0.263 54.218 54.000 -0.073 0.000 0.992 339 D CB 0.163 41.091 40.800 0.213 0.000 1.071 339 D HN 0.316 nan 8.370 nan 0.000 0.514 340 D N 2.568 122.856 120.400 -0.188 0.000 1.686 340 D HA -0.304 4.336 4.640 -0.001 0.000 0.614 340 D C 0.524 176.795 176.300 -0.050 0.000 0.720 340 D CA 1.673 55.596 54.000 -0.128 0.000 1.723 340 D CB -0.042 40.692 40.800 -0.111 0.000 0.449 340 D HN 0.603 nan 8.370 nan 0.000 0.294 341 E N -0.853 119.338 120.200 -0.015 0.000 2.331 341 E HA 0.364 4.714 4.350 -0.001 0.000 0.243 341 E C -0.361 176.269 176.600 0.050 0.000 0.925 341 E CA -0.304 56.108 56.400 0.020 0.000 0.760 341 E CB 1.108 30.815 29.700 0.012 0.000 1.254 341 E HN 0.052 nan 8.360 nan 0.000 0.419 342 V N 2.718 122.683 119.914 0.085 0.000 3.125 342 V HA 0.021 4.140 4.120 -0.001 0.000 0.249 342 V C 0.032 176.193 176.094 0.113 0.000 1.113 342 V CA 0.752 63.114 62.300 0.104 0.000 1.106 342 V CB -0.112 31.793 31.823 0.136 0.000 0.768 342 V HN 0.923 nan 8.190 nan 0.000 0.468 343 D N 0.830 121.288 120.400 0.096 0.000 4.736 343 D HA -0.152 4.488 4.640 -0.001 0.000 0.234 343 D C 0.341 176.691 176.300 0.083 0.000 1.210 343 D CA 0.199 54.255 54.000 0.093 0.000 1.126 343 D CB -0.108 40.761 40.800 0.114 0.000 0.669 343 D HN 0.155 nan 8.370 nan 0.000 0.319 344 R N 2.190 122.655 120.500 -0.058 0.000 2.546 344 R HA 0.175 4.514 4.340 -0.001 0.000 0.320 344 R C 1.815 177.893 176.300 -0.370 0.000 1.021 344 R CA 0.598 56.464 56.100 -0.390 0.000 1.088 344 R CB -0.228 29.850 30.300 -0.370 0.000 1.278 344 R HN 0.461 nan 8.270 nan 0.000 0.557 345 S N 0.053 115.709 115.700 -0.073 0.000 2.469 345 S HA -0.194 4.276 4.470 -0.001 0.000 0.238 345 S C 1.900 176.527 174.600 0.046 0.000 0.998 345 S CA 0.831 59.069 58.200 0.064 0.000 0.957 345 S CB -0.530 62.734 63.200 0.106 0.000 0.764 345 S HN 0.529 nan 8.310 nan 0.000 0.514 346 Y N 0.869 121.236 120.300 0.111 0.000 2.333 346 Y HA 0.169 4.719 4.550 -0.001 0.000 0.290 346 Y C 2.124 178.082 175.900 0.096 0.000 1.144 346 Y CA 0.515 58.665 58.100 0.083 0.000 1.228 346 Y CB -0.876 37.615 38.460 0.051 0.000 0.985 346 Y HN 0.171 nan 8.280 nan 0.000 0.542 347 M N 0.265 119.697 119.600 -0.280 0.000 2.446 347 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 347 M C 1.493 177.843 176.300 0.083 0.000 1.066 347 M CA 1.356 56.637 55.300 -0.031 0.000 1.087 347 M CB -0.275 32.279 32.600 -0.076 0.000 1.406 347 M HN 0.393 nan 8.290 nan 0.000 0.459 348 L N -0.613 120.659 121.223 0.081 0.000 2.554 348 L HA -0.044 4.295 4.340 -0.001 0.000 0.226 348 L C 1.646 178.561 176.870 0.075 0.000 1.137 348 L CA 0.259 55.130 54.840 0.052 0.000 0.863 348 L CB -0.316 41.768 42.059 0.042 0.000 0.985 348 L HN 0.191 nan 8.230 nan 0.000 0.451 349 E N -0.193 120.072 120.200 0.108 0.000 2.479 349 E HA 0.177 4.526 4.350 -0.001 0.000 0.193 349 E C -0.002 176.657 176.600 0.099 0.000 1.049 349 E CA 0.263 56.725 56.400 0.102 0.000 0.870 349 E CB 0.721 30.494 29.700 0.121 0.000 0.944 349 E HN 0.234 nan 8.360 nan 0.000 0.492 350 T N -0.413 114.205 114.554 0.108 0.000 2.770 350 T HA 0.184 4.534 4.350 -0.001 0.000 0.323 350 T C 0.405 175.170 174.700 0.110 0.000 1.683 350 T CA -0.660 61.500 62.100 0.099 0.000 1.024 350 T CB 1.094 70.019 68.868 0.096 0.000 1.557 350 T HN -0.054 nan 8.240 nan 0.000 0.494 351 L N 0.253 121.538 121.223 0.104 0.000 2.221 351 L HA 0.391 4.730 4.340 -0.001 0.000 0.202 351 L C 0.290 177.212 176.870 0.086 0.000 1.074 351 L CA 0.866 55.778 54.840 0.120 0.000 0.795 351 L CB 0.083 42.221 42.059 0.131 0.000 0.960 351 L HN 0.448 nan 8.230 nan 0.000 0.458 352 K N 1.400 121.841 120.400 0.067 0.000 2.263 352 K HA 0.188 4.508 4.320 -0.001 0.000 0.272 352 K C -1.010 175.605 176.600 0.026 0.000 1.033 352 K CA -0.574 55.733 56.287 0.033 0.000 0.884 352 K CB 1.079 33.599 32.500 0.034 0.000 1.107 352 K HN 0.154 nan 8.250 nan 0.000 0.460 353 D N 2.503 122.901 120.400 -0.003 0.000 2.348 353 D HA 0.246 4.886 4.640 -0.001 0.000 0.249 353 D C -2.208 174.064 176.300 -0.047 0.000 1.110 353 D CA -1.716 52.287 54.000 0.005 0.000 0.967 353 D CB 0.244 41.062 40.800 0.028 0.000 1.139 353 D HN 0.146 nan 8.370 nan 0.000 0.466 354 P HA 0.017 nan 4.420 nan 0.000 0.270 354 P C -0.666 176.638 177.300 0.007 0.000 1.223 354 P CA -0.474 62.647 63.100 0.034 0.000 0.785 354 P CB 0.416 32.143 31.700 0.045 0.000 0.923 355 W N 1.778 123.085 121.300 0.011 0.000 2.170 355 W HA 0.135 4.795 4.660 -0.001 0.000 0.342 355 W C 1.350 177.868 176.519 -0.000 0.000 1.294 355 W CA 0.197 57.551 57.345 0.015 0.000 1.246 355 W CB 0.097 29.568 29.460 0.018 0.000 1.156 355 W HN 0.290 nan 8.180 nan 0.000 0.572 356 R N 2.501 123.128 120.500 0.211 0.000 2.881 356 R HA 0.275 4.614 4.340 -0.001 0.000 0.331 356 R C 0.696 177.088 176.300 0.153 0.000 1.207 356 R CA -0.415 55.756 56.100 0.118 0.000 1.265 356 R CB 0.257 30.575 30.300 0.029 0.000 1.351 356 R HN 0.592 nan 8.270 nan 0.000 0.613 357 G N -0.346 108.587 108.800 0.221 0.000 2.525 357 G HA2 0.569 4.529 3.960 -0.001 0.000 0.276 357 G HA3 0.569 4.529 3.960 -0.001 0.000 0.276 357 G C 0.113 175.061 174.900 0.081 0.000 1.388 357 G CA 0.294 45.498 45.100 0.174 0.000 1.050 357 G HN 0.418 nan 8.290 nan 0.000 0.520 358 G N -2.078 106.750 108.800 0.046 0.000 2.315 358 G HA2 0.406 4.366 3.960 -0.001 0.000 0.294 358 G HA3 0.406 4.366 3.960 -0.001 0.000 0.294 358 G C -0.928 173.964 174.900 -0.013 0.000 1.300 358 G CA -0.732 44.375 45.100 0.012 0.000 0.843 358 G HN 0.647 nan 8.290 nan 0.000 0.527 359 E N -1.488 118.694 120.200 -0.031 0.000 2.397 359 E HA 0.452 4.802 4.350 -0.001 0.000 0.254 359 E C -0.343 176.208 176.600 -0.083 0.000 1.231 359 E CA -0.333 56.032 56.400 -0.059 0.000 0.954 359 E CB 1.463 31.130 29.700 -0.056 0.000 1.024 359 E HN 0.244 nan 8.360 nan 0.000 0.481 360 V N 2.571 122.400 119.914 -0.142 0.000 2.293 360 V HA 0.214 4.333 4.120 -0.001 0.000 0.275 360 V C 0.115 176.102 176.094 -0.179 0.000 1.021 360 V CA -0.505 61.672 62.300 -0.205 0.000 0.815 360 V CB 0.753 32.318 31.823 -0.431 0.000 1.025 360 V HN 0.559 nan 8.190 nan 0.000 0.448 361 R N 2.648 123.084 120.500 -0.107 0.000 2.802 361 R HA -0.010 4.329 4.340 -0.001 0.000 0.264 361 R C 1.022 177.276 176.300 -0.076 0.000 0.996 361 R CA -0.174 55.884 56.100 -0.069 0.000 1.123 361 R CB 0.530 30.812 30.300 -0.031 0.000 0.996 361 R HN 0.486 nan 8.270 nan 0.000 0.444 362 K N 2.036 122.408 120.400 -0.045 0.000 2.057 362 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 362 K C 1.576 178.177 176.600 0.002 0.000 1.049 362 K CA 1.707 57.976 56.287 -0.029 0.000 0.931 362 K CB -0.126 32.367 32.500 -0.012 0.000 0.714 362 K HN 0.558 nan 8.250 nan 0.000 0.440 363 E N 0.126 120.335 120.200 0.016 0.000 2.086 363 E HA -0.246 4.104 4.350 -0.001 0.000 0.205 363 E C 1.908 178.545 176.600 0.062 0.000 1.027 363 E CA 1.851 58.278 56.400 0.045 0.000 0.830 363 E CB -0.351 29.381 29.700 0.053 0.000 0.751 363 E HN 0.013 nan 8.360 nan 0.000 0.456 364 V N 1.254 121.200 119.914 0.053 0.000 2.295 364 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 364 V C 2.085 178.285 176.094 0.176 0.000 1.049 364 V CA 1.970 64.332 62.300 0.104 0.000 1.024 364 V CB -0.415 31.454 31.823 0.078 0.000 0.648 364 V HN 0.214 nan 8.190 nan 0.000 0.447 365 K N -0.243 120.220 120.400 0.105 0.000 2.211 365 K HA -0.147 4.173 4.320 -0.001 0.000 0.203 365 K C 1.791 178.473 176.600 0.137 0.000 1.050 365 K CA 1.378 57.771 56.287 0.177 0.000 0.945 365 K CB -0.214 32.302 32.500 0.025 0.000 0.732 365 K HN 0.493 nan 8.250 nan 0.000 0.451 366 D N 0.193 120.646 120.400 0.088 0.000 2.137 366 D HA -0.077 4.562 4.640 -0.001 0.000 0.202 366 D C 1.853 178.200 176.300 0.078 0.000 0.970 366 D CA 1.159 55.202 54.000 0.072 0.000 0.837 366 D CB -0.276 40.558 40.800 0.057 0.000 0.981 366 D HN 0.052 nan 8.370 nan 0.000 0.475 367 T N 2.107 116.713 114.554 0.087 0.000 2.635 367 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 367 T C 1.980 176.720 174.700 0.067 0.000 1.040 367 T CA 0.611 62.759 62.100 0.079 0.000 1.156 367 T CB -0.208 68.710 68.868 0.082 0.000 0.863 367 T HN 0.041 nan 8.240 nan 0.000 0.430 368 L N 1.107 122.380 121.223 0.084 0.000 2.012 368 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 368 L C 2.555 179.445 176.870 0.033 0.000 1.073 368 L CA 1.863 56.727 54.840 0.041 0.000 0.748 368 L CB -1.325 40.754 42.059 0.034 0.000 0.891 368 L HN 0.443 nan 8.230 nan 0.000 0.431 369 E N -0.168 120.069 120.200 0.062 0.000 2.058 369 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 369 E C 2.174 178.794 176.600 0.034 0.000 0.997 369 E CA 1.253 57.680 56.400 0.045 0.000 0.801 369 E CB -0.003 29.730 29.700 0.055 0.000 0.746 369 E HN 0.461 nan 8.360 nan 0.000 0.450 370 K N 0.220 120.644 120.400 0.040 0.000 2.097 370 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 370 K C 2.159 178.778 176.600 0.031 0.000 1.050 370 K CA 0.893 57.201 56.287 0.036 0.000 0.938 370 K CB -0.062 32.465 32.500 0.045 0.000 0.718 370 K HN 0.042 nan 8.250 nan 0.000 0.442 371 A N 1.973 124.811 122.820 0.029 0.000 1.933 371 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 371 A C 1.857 179.449 177.584 0.013 0.000 1.175 371 A CA 1.448 53.499 52.037 0.023 0.000 0.628 371 A CB -0.228 18.782 19.000 0.017 0.000 0.814 371 A HN 0.197 nan 8.150 nan 0.000 0.444 372 K N 0.246 120.648 120.400 0.004 0.000 2.002 372 K HA 0.072 4.392 4.320 -0.001 0.000 0.209 372 K C 1.441 178.042 176.600 0.001 0.000 1.048 372 K CA 0.732 57.015 56.287 -0.006 0.000 0.930 372 K CB -0.570 31.924 32.500 -0.010 0.000 0.714 372 K HN 0.478 nan 8.250 nan 0.000 0.438 373 A N 0.000 122.825 122.820 0.009 0.000 2.254 373 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 373 A CA 0.000 52.043 52.037 0.010 0.000 0.836 373 A CB 0.000 19.009 19.000 0.015 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486