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 2pkq_1_O DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV VNDSGXGVKS ATHLLKYDSI DATA SEQUENCE LGTFKADVKI DNETFSIDGK PIKVVSNRDP LKLPWAELGI DIVIEGTGVF DATA SEQUENCE VDGPGAGKHI QAGAKKVIIT APKSDIPTYV VGVNEKDYGD VANIISNASC DATA SEQUENCE TTNCLAPFVK VLDEELGIVK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVSLVLP QLKGKLNGIA LRVPTPNVSV VDLVVNIEVG DATA SEQUENCE VTAEDVNNAF RKAAAGPLKG VLDVCDIPLV SVDFRCSDFS STIDSSLTMV DATA SEQUENCE MGGDMVKVVA WYDNEWGYSQ RVVDLADLVA NKWPXXXXXX XXXXXXXXFc DATA SEQUENCE XXXXXXXXcK LYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.488 176.600 -0.186 0.000 0.988 0 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 0 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 1 L N 3.085 124.172 121.223 -0.227 0.000 2.356 1 L HA 0.433 4.774 4.340 0.002 0.000 0.277 1 L C -0.883 175.845 176.870 -0.237 0.000 0.996 1 L CA -0.277 54.367 54.840 -0.325 0.000 0.822 1 L CB 1.506 43.285 42.059 -0.466 0.000 1.256 1 L HN -0.020 nan 8.230 nan 0.000 0.413 2 K N 4.009 124.277 120.400 -0.219 0.000 2.339 2 K HA 0.497 4.818 4.320 0.002 0.000 0.286 2 K C -1.006 175.479 176.600 -0.192 0.000 1.050 2 K CA -0.361 55.826 56.287 -0.168 0.000 0.956 2 K CB 1.104 33.523 32.500 -0.135 0.000 0.990 2 K HN 0.383 nan 8.250 nan 0.000 0.475 3 V N 1.918 121.736 119.914 -0.161 0.000 2.628 3 V HA 0.608 4.729 4.120 0.002 0.000 0.306 3 V C -0.293 175.669 176.094 -0.220 0.000 1.045 3 V CA -0.989 61.203 62.300 -0.179 0.000 0.905 3 V CB 1.696 33.474 31.823 -0.075 0.000 0.997 3 V HN 0.902 nan 8.190 nan 0.000 0.436 4 A N 4.532 127.135 122.820 -0.362 0.000 2.356 4 A HA 0.940 5.261 4.320 0.002 0.000 0.323 4 A C -0.869 176.522 177.584 -0.321 0.000 1.119 4 A CA -0.642 51.131 52.037 -0.441 0.000 0.790 4 A CB 1.165 19.550 19.000 -1.025 0.000 1.273 4 A HN 0.764 nan 8.150 nan 0.000 0.452 5 I N 1.876 122.349 120.570 -0.163 0.000 2.466 5 I HA 0.192 4.363 4.170 0.002 0.000 0.279 5 I C -0.571 175.578 176.117 0.054 0.000 1.033 5 I CA -0.405 60.848 61.300 -0.079 0.000 1.123 5 I CB 1.577 39.610 38.000 0.055 0.000 1.237 5 I HN 0.668 nan 8.210 nan 0.000 0.460 6 N N 4.981 123.718 118.700 0.062 0.000 2.469 6 N HA 0.571 5.312 4.740 0.002 0.000 0.239 6 N C -0.113 175.515 175.510 0.197 0.000 1.053 6 N CA 0.201 53.381 53.050 0.218 0.000 0.937 6 N CB 0.881 39.556 38.487 0.313 0.000 1.163 6 N HN 0.831 nan 8.380 nan 0.000 0.509 7 G N 2.869 111.798 108.800 0.216 0.000 2.768 7 G HA2 -0.150 3.811 3.960 0.002 0.000 0.666 7 G HA3 -0.150 3.811 3.960 0.002 0.000 0.666 7 G C -0.998 174.063 174.900 0.268 0.000 1.162 7 G CA -0.896 44.322 45.100 0.197 0.000 1.226 7 G HN 0.430 nan 8.290 nan 0.000 0.535 8 F N 2.819 122.815 119.950 0.076 0.000 2.606 8 F HA 0.576 5.105 4.527 0.002 0.000 0.347 8 F C 0.928 176.761 175.800 0.056 0.000 1.207 8 F CA -0.294 57.746 58.000 0.068 0.000 1.306 8 F CB 0.536 39.580 39.000 0.073 0.000 1.657 8 F HN 0.653 nan 8.300 nan 0.000 0.606 9 G N 1.760 110.561 108.800 0.000 0.000 2.620 9 G HA2 0.443 4.404 3.960 0.002 0.000 0.301 9 G HA3 0.443 4.404 3.960 0.002 0.000 0.301 9 G C 0.145 175.007 174.900 -0.064 0.000 1.347 9 G CA -0.767 44.306 45.100 -0.046 0.000 0.971 9 G HN 0.093 nan 8.290 nan 0.000 0.488 10 R N 0.163 120.622 120.500 -0.068 0.000 2.483 10 R HA -0.318 4.023 4.340 0.002 0.000 0.258 10 R C 2.035 178.332 176.300 -0.005 0.000 0.899 10 R CA 2.190 58.271 56.100 -0.033 0.000 0.200 10 R CB -1.606 28.700 30.300 0.010 0.000 0.589 10 R HN 0.647 nan 8.270 nan 0.000 0.226 11 I N 0.390 120.989 120.570 0.048 0.000 2.264 11 I HA -0.148 4.023 4.170 0.002 0.000 0.248 11 I C 2.322 178.507 176.117 0.113 0.000 1.111 11 I CA 2.332 63.698 61.300 0.110 0.000 1.382 11 I CB -0.802 37.285 38.000 0.146 0.000 1.060 11 I HN 0.494 nan 8.210 nan 0.000 0.418 12 G N -0.191 108.648 108.800 0.066 0.000 2.394 12 G HA2 -0.157 3.804 3.960 0.002 0.000 0.215 12 G HA3 -0.157 3.804 3.960 0.002 0.000 0.215 12 G C 1.787 176.733 174.900 0.077 0.000 1.165 12 G CA 0.297 45.462 45.100 0.108 0.000 0.784 12 G HN 0.324 nan 8.290 nan 0.000 0.535 13 R N 0.358 120.717 120.500 -0.235 0.000 2.073 13 R HA 0.033 4.374 4.340 0.002 0.000 0.229 13 R C 2.179 178.385 176.300 -0.157 0.000 1.120 13 R CA 0.788 56.601 56.100 -0.479 0.000 0.967 13 R CB -0.538 29.332 30.300 -0.716 0.000 0.862 13 R HN 0.249 nan 8.270 nan 0.000 0.436 14 N N 0.664 119.333 118.700 -0.051 0.000 2.205 14 N HA -0.169 4.572 4.740 0.002 0.000 0.186 14 N C 1.558 177.036 175.510 -0.052 0.000 1.015 14 N CA 1.069 54.131 53.050 0.020 0.000 0.862 14 N CB -0.108 38.430 38.487 0.084 0.000 0.986 14 N HN 0.076 nan 8.380 nan 0.000 0.429 15 F N 2.070 121.953 119.950 -0.112 0.000 2.000 15 F HA -0.139 4.389 4.527 0.002 0.000 0.295 15 F C 2.469 178.217 175.800 -0.086 0.000 1.159 15 F CA 1.089 59.020 58.000 -0.116 0.000 1.171 15 F CB -0.906 38.069 39.000 -0.041 0.000 0.971 15 F HN -0.089 nan 8.300 nan 0.000 0.479 16 L N 0.770 122.118 121.223 0.209 0.000 2.054 16 L HA -0.290 4.051 4.340 0.002 0.000 0.220 16 L C 1.039 177.879 176.870 -0.050 0.000 1.081 16 L CA 1.371 56.293 54.840 0.136 0.000 0.780 16 L CB -0.461 41.797 42.059 0.332 0.000 0.893 16 L HN 0.134 nan 8.230 nan 0.000 0.438 17 R N 0.081 120.498 120.500 -0.138 0.000 3.097 17 R HA -0.057 4.284 4.340 0.002 0.000 0.212 17 R C 0.328 176.618 176.300 -0.017 0.000 1.651 17 R CA 0.885 56.892 56.100 -0.155 0.000 1.134 17 R CB -1.196 29.038 30.300 -0.109 0.000 1.241 17 R HN 0.574 nan 8.270 nan 0.000 0.640 18 H N -0.101 118.951 119.070 -0.032 0.000 4.686 18 H HA -0.191 4.366 4.556 0.002 0.000 0.061 18 H C 0.619 175.992 175.328 0.076 0.000 0.624 18 H CA 1.571 57.672 56.048 0.088 0.000 0.900 18 H CB -1.373 28.553 29.762 0.274 0.000 0.412 18 H HN 0.627 nan 8.280 nan 0.000 0.815 19 G N 3.068 111.940 108.800 0.119 0.000 2.789 19 G HA2 0.411 4.372 3.960 0.002 0.000 0.281 19 G HA3 0.411 4.372 3.960 0.002 0.000 0.281 19 G C -0.144 174.755 174.900 -0.001 0.000 0.708 19 G CA 0.249 45.369 45.100 0.034 0.000 2.067 19 G HN 0.426 nan 8.290 nan 0.000 0.554 20 R N 0.758 121.210 120.500 -0.080 0.000 2.836 20 R HA 0.368 4.709 4.340 0.002 0.000 0.269 20 R C 0.915 177.169 176.300 -0.077 0.000 1.010 20 R CA -1.032 55.024 56.100 -0.073 0.000 0.930 20 R CB 1.320 31.558 30.300 -0.103 0.000 1.218 20 R HN 0.300 nan 8.270 nan 0.000 0.473 21 K N 0.918 121.280 120.400 -0.063 0.000 1.980 21 K HA -0.185 4.136 4.320 0.002 0.000 0.223 21 K C 0.170 176.732 176.600 -0.064 0.000 1.052 21 K CA 2.516 58.770 56.287 -0.056 0.000 0.974 21 K CB 0.077 32.548 32.500 -0.049 0.000 0.734 21 K HN 0.720 nan 8.250 nan 0.000 0.447 22 D N -1.971 118.388 120.400 -0.068 0.000 4.082 22 D HA 0.009 4.650 4.640 0.002 0.000 0.255 22 D C -1.036 175.222 176.300 -0.070 0.000 1.427 22 D CA -0.191 53.768 54.000 -0.067 0.000 0.804 22 D CB -0.607 40.160 40.800 -0.054 0.000 1.364 22 D HN -0.108 nan 8.370 nan 0.000 0.809 23 S N 1.503 117.154 115.700 -0.082 0.000 2.599 23 S HA 0.059 4.530 4.470 0.002 0.000 0.303 23 S C -1.291 173.260 174.600 -0.081 0.000 1.267 23 S CA -0.124 58.025 58.200 -0.086 0.000 1.055 23 S CB 1.012 64.150 63.200 -0.105 0.000 0.790 23 S HN 0.203 nan 8.310 nan 0.000 0.500 24 P HA 0.038 nan 4.420 nan 0.000 0.226 24 P C -0.108 177.123 177.300 -0.115 0.000 1.153 24 P CA 0.494 63.536 63.100 -0.096 0.000 0.777 24 P CB 0.182 31.824 31.700 -0.097 0.000 0.794 25 L N 0.056 121.220 121.223 -0.098 0.000 2.464 25 L HA 0.217 4.558 4.340 0.002 0.000 0.264 25 L C 0.373 177.200 176.870 -0.071 0.000 1.199 25 L CA 0.853 55.641 54.840 -0.086 0.000 0.818 25 L CB -0.332 41.702 42.059 -0.041 0.000 1.102 25 L HN -0.019 nan 8.230 nan 0.000 0.473 26 D N 0.311 120.674 120.400 -0.062 0.000 2.351 26 D HA 0.235 4.876 4.640 0.002 0.000 0.235 26 D C -0.953 175.327 176.300 -0.034 0.000 1.331 26 D CA -0.330 53.642 54.000 -0.046 0.000 0.959 26 D CB 1.062 41.822 40.800 -0.067 0.000 1.432 26 D HN 0.119 nan 8.370 nan 0.000 0.544 27 V N 3.508 123.431 119.914 0.015 0.000 2.493 27 V HA 0.100 4.221 4.120 0.002 0.000 0.292 27 V C 1.617 177.696 176.094 -0.025 0.000 1.016 27 V CA 0.459 62.774 62.300 0.025 0.000 1.097 27 V CB 0.869 32.762 31.823 0.116 0.000 0.947 27 V HN 0.614 nan 8.190 nan 0.000 0.479 28 V N 2.877 122.753 119.914 -0.064 0.000 3.502 28 V HA 0.535 4.656 4.120 0.002 0.000 0.288 28 V C 0.189 176.233 176.094 -0.085 0.000 1.461 28 V CA 0.094 62.344 62.300 -0.082 0.000 1.029 28 V CB 0.823 32.600 31.823 -0.076 0.000 0.843 28 V HN 0.572 nan 8.190 nan 0.000 0.438 29 V N -0.119 119.753 119.914 -0.070 0.000 3.077 29 V HA 0.775 4.896 4.120 0.002 0.000 0.299 29 V C -1.548 174.543 176.094 -0.004 0.000 1.276 29 V CA -0.285 62.002 62.300 -0.021 0.000 0.993 29 V CB 2.426 34.292 31.823 0.072 0.000 1.076 29 V HN 0.097 nan 8.190 nan 0.000 0.434 30 V N 4.064 123.986 119.914 0.014 0.000 2.914 30 V HA 0.606 4.727 4.120 0.002 0.000 0.314 30 V C -0.628 175.510 176.094 0.073 0.000 1.084 30 V CA -0.751 61.532 62.300 -0.028 0.000 0.963 30 V CB 2.181 33.814 31.823 -0.316 0.000 1.025 30 V HN 0.923 nan 8.190 nan 0.000 0.432 31 N N 2.135 120.912 118.700 0.128 0.000 2.904 31 N HA 0.197 4.938 4.740 0.002 0.000 0.257 31 N C -1.125 174.471 175.510 0.145 0.000 1.363 31 N CA -0.257 52.889 53.050 0.161 0.000 0.856 31 N CB 0.461 39.095 38.487 0.245 0.000 1.166 31 N HN 0.753 nan 8.380 nan 0.000 0.499 32 D N 1.127 121.592 120.400 0.107 0.000 2.392 32 D HA 0.131 4.772 4.640 0.002 0.000 0.228 32 D C -0.582 175.785 176.300 0.112 0.000 1.074 32 D CA -0.288 53.802 54.000 0.150 0.000 0.838 32 D CB 0.943 41.859 40.800 0.194 0.000 1.067 32 D HN 0.218 nan 8.370 nan 0.000 0.511 33 S N 2.637 118.400 115.700 0.104 0.000 3.911 33 S HA 0.395 4.866 4.470 0.002 0.000 0.188 33 S C 0.460 175.104 174.600 0.074 0.000 1.147 33 S CA -0.331 57.915 58.200 0.077 0.000 0.961 33 S CB -0.063 63.176 63.200 0.066 0.000 1.582 33 S HN 0.620 nan 8.310 nan 0.000 0.458 37 V N 0.684 120.654 119.914 0.093 0.000 2.427 37 V HA -0.120 4.002 4.120 0.002 0.000 0.248 37 V C 2.832 178.976 176.094 0.084 0.000 1.051 37 V CA 2.644 65.016 62.300 0.121 0.000 1.048 37 V CB -1.032 30.879 31.823 0.148 0.000 0.666 37 V HN 0.876 nan 8.190 nan 0.000 0.456 38 K N 1.200 121.646 120.400 0.077 0.000 1.965 38 K HA -0.202 4.119 4.320 0.002 0.000 0.220 38 K C 2.387 179.041 176.600 0.089 0.000 1.046 38 K CA 1.948 58.279 56.287 0.073 0.000 0.974 38 K CB -1.136 31.393 32.500 0.049 0.000 0.738 38 K HN 0.230 nan 8.250 nan 0.000 0.444 39 S N 0.367 116.115 115.700 0.080 0.000 2.423 39 S HA -0.173 4.298 4.470 0.002 0.000 0.238 39 S C 1.992 176.681 174.600 0.148 0.000 1.028 39 S CA 1.247 59.509 58.200 0.103 0.000 1.000 39 S CB -0.522 62.728 63.200 0.084 0.000 0.797 39 S HN 0.522 nan 8.310 nan 0.000 0.487 40 A N -0.438 122.459 122.820 0.127 0.000 2.021 40 A HA 0.109 4.430 4.320 0.002 0.000 0.216 40 A C 2.260 179.883 177.584 0.064 0.000 1.163 40 A CA 1.493 53.632 52.037 0.171 0.000 0.676 40 A CB -0.894 18.132 19.000 0.044 0.000 0.818 40 A HN 0.531 nan 8.150 nan 0.000 0.453 41 T N -1.375 113.151 114.554 -0.047 0.000 2.684 41 T HA -0.060 4.291 4.350 0.002 0.000 0.253 41 T C 1.820 176.515 174.700 -0.008 0.000 1.057 41 T CA 1.571 63.577 62.100 -0.156 0.000 1.162 41 T CB -0.551 68.268 68.868 -0.081 0.000 0.868 41 T HN 0.680 nan 8.240 nan 0.000 0.409 42 H N 1.320 120.395 119.070 0.008 0.000 2.278 42 H HA -0.137 4.420 4.556 0.002 0.000 0.287 42 H C 1.896 177.268 175.328 0.074 0.000 1.107 42 H CA 1.948 58.053 56.048 0.095 0.000 1.192 42 H CB -0.677 29.167 29.762 0.136 0.000 1.346 42 H HN 0.209 nan 8.280 nan 0.000 0.478 43 L N -0.290 121.019 121.223 0.142 0.000 2.456 43 L HA -0.104 4.237 4.340 0.002 0.000 0.224 43 L C 2.128 178.943 176.870 -0.092 0.000 1.148 43 L CA 0.453 55.312 54.840 0.032 0.000 0.825 43 L CB -0.242 41.853 42.059 0.059 0.000 0.937 43 L HN 0.336 nan 8.230 nan 0.000 0.450 44 L N -0.343 120.825 121.223 -0.092 0.000 2.354 44 L HA -0.028 4.313 4.340 0.002 0.000 0.212 44 L C 2.243 179.029 176.870 -0.140 0.000 1.091 44 L CA 1.441 56.193 54.840 -0.148 0.000 0.828 44 L CB -0.245 41.788 42.059 -0.043 0.000 0.973 44 L HN -0.044 nan 8.230 nan 0.000 0.461 45 K N -0.677 119.593 120.400 -0.217 0.000 2.128 45 K HA 0.021 4.342 4.320 0.002 0.000 0.202 45 K C -0.494 175.777 176.600 -0.548 0.000 1.050 45 K CA 1.086 57.125 56.287 -0.413 0.000 0.966 45 K CB -0.105 31.918 32.500 -0.795 0.000 0.759 45 K HN 0.267 nan 8.250 nan 0.000 0.454 46 Y N 1.095 121.301 120.300 -0.158 0.000 2.345 46 Y HA 0.361 4.912 4.550 0.002 0.000 0.331 46 Y C -0.831 174.997 175.900 -0.121 0.000 0.959 46 Y CA -1.757 56.245 58.100 -0.163 0.000 1.204 46 Y CB 1.275 39.555 38.460 -0.300 0.000 1.135 46 Y HN -0.035 nan 8.280 nan 0.000 0.477 47 D N 1.304 121.735 120.400 0.051 0.000 2.629 47 D HA 0.216 4.857 4.640 0.002 0.000 0.250 47 D C 0.148 176.457 176.300 0.015 0.000 1.126 47 D CA -0.211 53.793 54.000 0.008 0.000 0.852 47 D CB 2.028 42.807 40.800 -0.036 0.000 1.335 47 D HN 0.488 nan 8.370 nan 0.000 0.518 48 S N 2.721 118.429 115.700 0.014 0.000 2.442 48 S HA -0.026 4.446 4.470 0.002 0.000 0.236 48 S C 1.751 176.343 174.600 -0.013 0.000 1.007 48 S CA 0.618 58.822 58.200 0.007 0.000 0.965 48 S CB 0.219 63.429 63.200 0.016 0.000 0.773 48 S HN 0.615 nan 8.310 nan 0.000 0.504 49 I N -0.312 120.244 120.570 -0.023 0.000 4.035 49 I HA 0.172 4.343 4.170 0.002 0.000 0.321 49 I C 1.195 177.277 176.117 -0.058 0.000 1.289 49 I CA 0.507 61.782 61.300 -0.043 0.000 1.236 49 I CB 0.252 38.226 38.000 -0.044 0.000 1.076 49 I HN 0.195 nan 8.210 nan 0.000 0.418 50 L N 0.178 121.369 121.223 -0.052 0.000 2.642 50 L HA 0.434 4.775 4.340 0.002 0.000 0.233 50 L C 0.813 177.645 176.870 -0.063 0.000 1.077 50 L CA 0.122 54.911 54.840 -0.085 0.000 0.879 50 L CB 0.169 42.185 42.059 -0.072 0.000 1.151 50 L HN 0.285 nan 8.230 nan 0.000 0.495 51 G N 0.736 109.522 108.800 -0.024 0.000 2.722 51 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 51 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 51 G C -0.079 174.846 174.900 0.042 0.000 1.282 51 G CA -0.587 44.517 45.100 0.006 0.000 0.817 51 G HN -0.036 nan 8.290 nan 0.000 0.605 52 T N 2.238 116.842 114.554 0.083 0.000 2.517 52 T HA 0.046 4.397 4.350 0.002 0.000 0.229 52 T C 0.610 175.363 174.700 0.087 0.000 1.039 52 T CA 1.053 63.210 62.100 0.096 0.000 1.186 52 T CB -0.126 68.826 68.868 0.141 0.000 1.016 52 T HN 1.124 nan 8.240 nan 0.000 0.475 53 F N 4.451 124.319 119.950 -0.137 0.000 2.543 53 F HA 0.161 4.689 4.527 0.002 0.000 0.375 53 F C 0.991 176.727 175.800 -0.105 0.000 1.075 53 F CA -1.256 56.673 58.000 -0.118 0.000 1.225 53 F CB 0.144 39.054 39.000 -0.150 0.000 1.099 53 F HN 0.399 nan 8.300 nan 0.000 0.561 54 K N 6.086 126.358 120.400 -0.213 0.000 2.121 54 K HA 0.528 4.849 4.320 0.002 0.000 0.235 54 K C -0.601 175.677 176.600 -0.537 0.000 1.200 54 K CA 0.058 56.163 56.287 -0.303 0.000 1.115 54 K CB -0.470 31.959 32.500 -0.118 0.000 1.474 54 K HN 0.661 nan 8.250 nan 0.000 0.295 55 A N 1.760 124.229 122.820 -0.584 0.000 2.592 55 A HA 0.104 4.425 4.320 0.002 0.000 0.300 55 A C -1.672 175.704 177.584 -0.345 0.000 0.994 55 A CA -1.147 50.596 52.037 -0.490 0.000 0.707 55 A CB 0.545 19.116 19.000 -0.715 0.000 1.273 55 A HN 0.463 nan 8.150 nan 0.000 0.413 56 D N 0.964 121.252 120.400 -0.186 0.000 2.402 56 D HA 0.351 4.992 4.640 0.002 0.000 0.268 56 D C -0.201 176.058 176.300 -0.067 0.000 1.294 56 D CA 1.074 55.014 54.000 -0.101 0.000 0.945 56 D CB 0.542 41.313 40.800 -0.048 0.000 1.112 56 D HN 0.310 nan 8.370 nan 0.000 0.517 57 V N 4.043 123.928 119.914 -0.049 0.000 2.304 57 V HA 0.266 4.387 4.120 0.002 0.000 0.278 57 V C 0.265 176.396 176.094 0.062 0.000 1.018 57 V CA -0.670 61.649 62.300 0.032 0.000 0.814 57 V CB 1.095 32.918 31.823 0.001 0.000 1.021 57 V HN 0.287 nan 8.190 nan 0.000 0.440 58 K N 3.809 124.276 120.400 0.112 0.000 2.221 58 K HA 0.721 5.042 4.320 0.002 0.000 0.243 58 K C -0.663 176.034 176.600 0.162 0.000 0.968 58 K CA -0.587 55.764 56.287 0.107 0.000 0.846 58 K CB 1.673 34.217 32.500 0.073 0.000 1.141 58 K HN 0.497 nan 8.250 nan 0.000 0.434 59 I N 1.815 122.465 120.570 0.132 0.000 2.677 59 I HA 0.116 4.287 4.170 0.002 0.000 0.305 59 I C 0.836 177.015 176.117 0.103 0.000 0.988 59 I CA -0.566 60.822 61.300 0.147 0.000 1.260 59 I CB 0.939 39.010 38.000 0.118 0.000 1.410 59 I HN 0.759 nan 8.210 nan 0.000 0.523 60 D N 2.271 122.690 120.400 0.033 0.000 3.984 60 D HA -0.336 4.305 4.640 0.002 0.000 0.260 60 D C 0.423 176.748 176.300 0.041 0.000 2.209 60 D CA 1.580 55.597 54.000 0.029 0.000 0.951 60 D CB 0.075 40.886 40.800 0.018 0.000 0.945 60 D HN 0.810 nan 8.370 nan 0.000 1.066 61 N N -0.184 118.538 118.700 0.038 0.000 2.184 61 N HA 0.036 4.777 4.740 0.002 0.000 0.206 61 N C -0.647 174.893 175.510 0.050 0.000 1.151 61 N CA 0.515 53.591 53.050 0.043 0.000 0.878 61 N CB 0.305 38.812 38.487 0.033 0.000 1.014 61 N HN 0.438 nan 8.380 nan 0.000 0.512 62 E N -1.342 118.887 120.200 0.048 0.000 3.914 62 E HA 0.185 4.536 4.350 0.002 0.000 0.241 62 E C -1.251 175.367 176.600 0.031 0.000 1.127 62 E CA -0.632 55.798 56.400 0.051 0.000 1.369 62 E CB -0.430 29.291 29.700 0.035 0.000 1.231 62 E HN 0.024 nan 8.360 nan 0.000 0.396 63 T N 0.867 115.445 114.554 0.040 0.000 3.560 63 T HA 0.153 4.504 4.350 0.002 0.000 0.256 63 T C -0.408 174.267 174.700 -0.041 0.000 0.734 63 T CA -0.801 61.271 62.100 -0.047 0.000 1.407 63 T CB -0.796 68.041 68.868 -0.051 0.000 0.933 63 T HN 0.377 nan 8.240 nan 0.000 0.561 64 F N 0.856 120.811 119.950 0.007 0.000 2.426 64 F HA 0.793 5.322 4.527 0.002 0.000 0.309 64 F C 0.361 176.172 175.800 0.018 0.000 1.246 64 F CA -0.777 57.233 58.000 0.017 0.000 1.229 64 F CB 0.525 39.541 39.000 0.025 0.000 1.255 64 F HN 0.338 nan 8.300 nan 0.000 0.558 65 S N 0.614 116.446 115.700 0.220 0.000 2.575 65 S HA 0.596 5.067 4.470 0.002 0.000 0.278 65 S C -1.114 173.618 174.600 0.219 0.000 1.139 65 S CA -0.844 57.403 58.200 0.078 0.000 0.954 65 S CB 0.870 64.085 63.200 0.023 0.000 1.054 65 S HN 0.717 nan 8.310 nan 0.000 0.483 66 I N 2.802 123.486 120.570 0.190 0.000 2.268 66 I HA 0.294 4.465 4.170 0.002 0.000 0.290 66 I C -0.462 175.703 176.117 0.080 0.000 1.125 66 I CA -0.091 61.299 61.300 0.149 0.000 1.236 66 I CB -0.182 37.931 38.000 0.187 0.000 1.469 66 I HN 0.737 nan 8.210 nan 0.000 0.512 67 D N 4.783 125.206 120.400 0.039 0.000 2.914 67 D HA -0.151 4.490 4.640 0.002 0.000 0.226 67 D C 0.991 177.318 176.300 0.044 0.000 1.112 67 D CA 1.376 55.398 54.000 0.037 0.000 0.778 67 D CB -1.051 39.794 40.800 0.076 0.000 1.095 67 D HN 0.970 nan 8.370 nan 0.000 0.436 68 G N -0.482 108.339 108.800 0.036 0.000 2.490 68 G HA2 -0.341 3.620 3.960 0.002 0.000 0.214 68 G HA3 -0.341 3.620 3.960 0.002 0.000 0.214 68 G C 0.255 175.163 174.900 0.012 0.000 1.151 68 G CA 0.178 45.292 45.100 0.022 0.000 0.684 68 G HN 0.414 nan 8.290 nan 0.000 0.518 69 K N 2.609 123.024 120.400 0.025 0.000 2.419 69 K HA 0.382 4.703 4.320 0.002 0.000 0.282 69 K C -2.409 174.164 176.600 -0.045 0.000 1.056 69 K CA -0.910 55.380 56.287 0.004 0.000 1.035 69 K CB 0.764 33.288 32.500 0.040 0.000 0.921 69 K HN 0.239 nan 8.250 nan 0.000 0.472 70 P HA 0.211 nan 4.420 nan 0.000 0.274 70 P C -0.522 176.618 177.300 -0.267 0.000 1.237 70 P CA -0.212 62.785 63.100 -0.170 0.000 0.793 70 P CB 0.735 32.365 31.700 -0.117 0.000 0.977 71 I N 0.803 121.083 120.570 -0.485 0.000 2.563 71 I HA 0.231 4.402 4.170 0.002 0.000 0.285 71 I C -0.149 175.672 176.117 -0.493 0.000 1.123 71 I CA -0.974 59.992 61.300 -0.557 0.000 1.059 71 I CB 1.907 39.359 38.000 -0.915 0.000 1.229 71 I HN 0.115 nan 8.210 nan 0.000 0.442 72 K N 4.212 124.476 120.400 -0.228 0.000 2.326 72 K HA 0.504 4.825 4.320 0.002 0.000 0.275 72 K C -0.962 175.603 176.600 -0.059 0.000 1.018 72 K CA 0.026 56.246 56.287 -0.111 0.000 0.962 72 K CB 1.050 33.525 32.500 -0.041 0.000 0.953 72 K HN 0.324 nan 8.250 nan 0.000 0.475 73 V N 5.038 124.953 119.914 0.003 0.000 2.525 73 V HA 0.398 4.519 4.120 0.002 0.000 0.299 73 V C -0.673 175.457 176.094 0.059 0.000 1.034 73 V CA -0.809 61.523 62.300 0.052 0.000 0.863 73 V CB 1.730 33.619 31.823 0.111 0.000 0.999 73 V HN 0.549 nan 8.190 nan 0.000 0.423 74 V N 2.968 122.925 119.914 0.071 0.000 3.166 74 V HA 0.823 4.944 4.120 0.002 0.000 0.317 74 V C -0.108 176.017 176.094 0.051 0.000 1.136 74 V CA -0.697 61.633 62.300 0.051 0.000 1.035 74 V CB 2.216 34.059 31.823 0.033 0.000 1.110 74 V HN 0.806 nan 8.190 nan 0.000 0.450 75 S N 2.036 117.753 115.700 0.029 0.000 2.649 75 S HA 0.601 5.072 4.470 0.002 0.000 0.274 75 S C -1.456 173.152 174.600 0.014 0.000 1.176 75 S CA -0.494 57.728 58.200 0.036 0.000 0.988 75 S CB 0.743 63.971 63.200 0.047 0.000 1.071 75 S HN 0.866 nan 8.310 nan 0.000 0.478 76 N N 2.616 121.327 118.700 0.018 0.000 2.864 76 N HA 0.225 4.966 4.740 0.002 0.000 0.247 76 N C 0.339 175.870 175.510 0.036 0.000 1.071 76 N CA -0.454 52.599 53.050 0.005 0.000 1.056 76 N CB 1.347 39.811 38.487 -0.039 0.000 1.661 76 N HN 0.684 nan 8.380 nan 0.000 0.570 77 R N 0.167 120.697 120.500 0.051 0.000 2.193 77 R HA -0.043 4.298 4.340 0.002 0.000 0.229 77 R C -0.112 176.271 176.300 0.139 0.000 1.110 77 R CA 0.738 56.897 56.100 0.100 0.000 0.988 77 R CB 0.131 30.474 30.300 0.071 0.000 0.871 77 R HN 0.400 nan 8.270 nan 0.000 0.458 78 D N 0.455 120.878 120.400 0.038 0.000 2.479 78 D HA 0.126 4.767 4.640 0.002 0.000 0.218 78 D C -1.855 174.363 176.300 -0.137 0.000 1.131 78 D CA -2.361 51.619 54.000 -0.033 0.000 0.916 78 D CB 1.437 42.207 40.800 -0.050 0.000 1.022 78 D HN -0.152 nan 8.370 nan 0.000 0.515 79 P HA -0.207 nan 4.420 nan 0.000 0.219 79 P C 1.708 178.802 177.300 -0.343 0.000 1.153 79 P CA 1.015 63.911 63.100 -0.340 0.000 0.865 79 P CB 0.240 31.534 31.700 -0.677 0.000 0.788 80 L N -0.981 120.079 121.223 -0.272 0.000 2.129 80 L HA -0.222 4.119 4.340 0.002 0.000 0.212 80 L C 2.009 178.767 176.870 -0.186 0.000 1.087 80 L CA 1.675 56.394 54.840 -0.201 0.000 0.757 80 L CB -0.904 41.065 42.059 -0.151 0.000 0.896 80 L HN 0.063 nan 8.230 nan 0.000 0.434 81 K N 0.005 120.294 120.400 -0.186 0.000 2.487 81 K HA 0.134 4.455 4.320 0.002 0.000 0.192 81 K C 0.463 176.927 176.600 -0.228 0.000 1.027 81 K CA 0.012 56.203 56.287 -0.161 0.000 1.054 81 K CB 0.051 32.482 32.500 -0.116 0.000 0.824 81 K HN 0.255 nan 8.250 nan 0.000 0.510 82 L N 2.163 123.154 121.223 -0.387 0.000 2.456 82 L HA 0.075 4.416 4.340 0.002 0.000 0.272 82 L C -1.826 174.777 176.870 -0.446 0.000 1.189 82 L CA -1.564 52.892 54.840 -0.640 0.000 0.846 82 L CB 0.321 41.532 42.059 -1.413 0.000 1.111 82 L HN -0.201 nan 8.230 nan 0.000 0.475 83 P HA -0.003 nan 4.420 nan 0.000 0.249 83 P C 0.633 178.103 177.300 0.285 0.000 1.593 83 P CA 0.243 63.355 63.100 0.020 0.000 0.896 83 P CB -0.035 31.696 31.700 0.052 0.000 1.581 84 W N 0.678 121.995 121.300 0.028 0.000 2.318 84 W HA -0.261 4.400 4.660 0.002 0.000 0.313 84 W C 2.307 178.840 176.519 0.024 0.000 1.221 84 W CA 0.473 57.834 57.345 0.027 0.000 1.266 84 W CB -0.603 28.885 29.460 0.047 0.000 1.150 84 W HN 0.077 nan 8.180 nan 0.000 0.496 85 A N 0.250 123.238 122.820 0.280 0.000 1.855 85 A HA -0.253 4.068 4.320 0.002 0.000 0.215 85 A C 1.786 179.443 177.584 0.121 0.000 1.191 85 A CA 1.883 54.017 52.037 0.162 0.000 0.613 85 A CB -1.134 17.934 19.000 0.114 0.000 0.829 85 A HN 0.369 nan 8.150 nan 0.000 0.442 86 E N -0.207 120.059 120.200 0.110 0.000 2.086 86 E HA -0.221 4.130 4.350 0.002 0.000 0.200 86 E C 1.851 178.500 176.600 0.080 0.000 1.012 86 E CA 1.632 58.080 56.400 0.079 0.000 0.812 86 E CB -0.225 29.515 29.700 0.066 0.000 0.743 86 E HN 0.636 nan 8.360 nan 0.000 0.453 87 L N -0.933 120.358 121.223 0.113 0.000 2.313 87 L HA 0.109 4.450 4.340 0.002 0.000 0.214 87 L C 1.346 178.249 176.870 0.055 0.000 1.119 87 L CA 0.444 55.334 54.840 0.084 0.000 0.809 87 L CB -0.058 42.070 42.059 0.115 0.000 0.933 87 L HN 0.389 nan 8.230 nan 0.000 0.449 88 G N 1.388 110.234 108.800 0.076 0.000 2.341 88 G HA2 -0.208 3.753 3.960 0.002 0.000 0.278 88 G HA3 -0.208 3.753 3.960 0.002 0.000 0.278 88 G C -0.034 174.869 174.900 0.005 0.000 1.111 88 G CA -0.577 44.554 45.100 0.051 0.000 0.982 88 G HN 0.074 nan 8.290 nan 0.000 0.502 89 I N 0.854 121.413 120.570 -0.018 0.000 2.533 89 I HA 0.136 4.307 4.170 0.002 0.000 0.284 89 I C 0.987 177.035 176.117 -0.114 0.000 1.109 89 I CA -0.156 61.047 61.300 -0.163 0.000 1.412 89 I CB 0.897 38.633 38.000 -0.439 0.000 1.396 89 I HN 0.221 nan 8.210 nan 0.000 0.543 90 D N 5.971 126.291 120.400 -0.135 0.000 2.262 90 D HA 0.219 4.860 4.640 0.002 0.000 0.212 90 D C 0.618 176.894 176.300 -0.039 0.000 0.964 90 D CA 1.171 55.137 54.000 -0.058 0.000 0.875 90 D CB 1.014 41.641 40.800 -0.288 0.000 0.996 90 D HN 0.360 nan 8.370 nan 0.000 0.497 91 I N 0.915 121.385 120.570 -0.167 0.000 2.647 91 I HA 0.250 4.421 4.170 0.002 0.000 0.295 91 I C -0.936 175.009 176.117 -0.286 0.000 1.078 91 I CA -0.830 60.381 61.300 -0.149 0.000 1.048 91 I CB 3.252 41.179 38.000 -0.122 0.000 1.239 91 I HN -0.389 nan 8.210 nan 0.000 0.421 92 V N 6.112 125.855 119.914 -0.285 0.000 2.483 92 V HA 0.370 4.491 4.120 0.002 0.000 0.297 92 V C -0.096 175.820 176.094 -0.296 0.000 1.027 92 V CA -0.579 61.476 62.300 -0.409 0.000 0.855 92 V CB 2.100 33.593 31.823 -0.550 0.000 0.995 92 V HN 0.385 nan 8.190 nan 0.000 0.424 93 I N 3.899 124.268 120.570 -0.336 0.000 2.256 93 I HA 0.272 4.443 4.170 0.002 0.000 0.294 93 I C 0.739 176.751 176.117 -0.176 0.000 1.127 93 I CA -0.239 60.859 61.300 -0.336 0.000 1.247 93 I CB 0.425 38.013 38.000 -0.687 0.000 1.460 93 I HN 0.590 nan 8.210 nan 0.000 0.511 94 E N 5.091 125.257 120.200 -0.058 0.000 1.881 94 E HA 0.208 4.559 4.350 0.002 0.000 0.264 94 E C 0.688 177.341 176.600 0.089 0.000 1.243 94 E CA -0.052 56.405 56.400 0.094 0.000 0.965 94 E CB 0.596 30.429 29.700 0.222 0.000 1.055 94 E HN 0.676 nan 8.360 nan 0.000 0.412 95 G N 2.412 111.256 108.800 0.073 0.000 4.829 95 G HA2 0.117 4.078 3.960 0.002 0.000 0.320 95 G HA3 0.117 4.078 3.960 0.002 0.000 0.320 95 G C 0.878 175.822 174.900 0.073 0.000 1.445 95 G CA 0.003 45.146 45.100 0.072 0.000 1.151 95 G HN 0.437 nan 8.290 nan 0.000 0.572 96 T N -3.664 110.921 114.554 0.053 0.000 2.964 96 T HA 0.352 4.703 4.350 0.002 0.000 0.249 96 T C 1.842 176.511 174.700 -0.052 0.000 1.000 96 T CA 1.047 63.141 62.100 -0.011 0.000 0.992 96 T CB 0.334 69.146 68.868 -0.095 0.000 1.087 96 T HN 1.409 nan 8.240 nan 0.000 0.489 97 G N 0.661 109.438 108.800 -0.038 0.000 2.143 97 G HA2 -0.272 3.689 3.960 0.002 0.000 0.249 97 G HA3 -0.272 3.689 3.960 0.002 0.000 0.249 97 G C 0.680 175.508 174.900 -0.119 0.000 0.981 97 G CA 0.415 45.490 45.100 -0.042 0.000 0.665 97 G HN 0.788 nan 8.290 nan 0.000 0.528 98 V N -1.306 118.467 119.914 -0.234 0.000 2.840 98 V HA 0.413 4.534 4.120 0.002 0.000 0.234 98 V C 1.108 177.070 176.094 -0.220 0.000 1.159 98 V CA 0.641 62.723 62.300 -0.363 0.000 1.194 98 V CB -0.439 30.960 31.823 -0.707 0.000 0.971 98 V HN 0.148 nan 8.190 nan 0.000 0.494 99 F N 3.123 123.081 119.950 0.014 0.000 2.566 99 F HA 0.437 4.965 4.527 0.002 0.000 0.349 99 F C 0.806 176.628 175.800 0.037 0.000 1.245 99 F CA -0.878 57.133 58.000 0.018 0.000 1.169 99 F CB 0.004 39.022 39.000 0.031 0.000 1.470 99 F HN 0.039 nan 8.300 nan 0.000 0.634 100 V N -1.900 118.116 119.914 0.169 0.000 3.252 100 V HA 0.314 4.435 4.120 0.002 0.000 0.320 100 V C -0.369 175.774 176.094 0.083 0.000 1.459 100 V CA -0.479 61.886 62.300 0.108 0.000 1.095 100 V CB -0.547 31.312 31.823 0.060 0.000 0.997 100 V HN 0.393 nan 8.190 nan 0.000 0.469 101 D N -0.288 120.165 120.400 0.090 0.000 2.374 101 D HA 0.614 5.255 4.640 0.002 0.000 0.239 101 D C 1.447 177.778 176.300 0.053 0.000 0.991 101 D CA 0.077 54.111 54.000 0.057 0.000 0.960 101 D CB 1.376 42.203 40.800 0.044 0.000 1.284 101 D HN 0.010 nan 8.370 nan 0.000 0.512 102 G N 0.044 108.865 108.800 0.035 0.000 2.545 102 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 102 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 102 G C -0.813 174.095 174.900 0.014 0.000 1.218 102 G CA 0.930 46.047 45.100 0.028 0.000 0.787 102 G HN 0.511 nan 8.290 nan 0.000 0.571 103 P HA -0.119 nan 4.420 nan 0.000 0.215 103 P C 2.110 179.377 177.300 -0.054 0.000 1.163 103 P CA 1.974 65.062 63.100 -0.020 0.000 0.894 103 P CB -0.507 31.186 31.700 -0.012 0.000 0.791 104 G N 0.032 108.815 108.800 -0.029 0.000 2.705 104 G HA2 -0.235 3.726 3.960 0.002 0.000 0.214 104 G HA3 -0.235 3.726 3.960 0.002 0.000 0.214 104 G C 1.694 176.491 174.900 -0.173 0.000 1.321 104 G CA 1.329 46.376 45.100 -0.087 0.000 0.826 104 G HN 0.326 nan 8.290 nan 0.000 0.595 105 A N 0.501 123.332 122.820 0.018 0.000 2.054 105 A HA -0.025 4.296 4.320 0.002 0.000 0.223 105 A C 2.583 180.192 177.584 0.043 0.000 1.169 105 A CA 2.437 54.527 52.037 0.089 0.000 0.655 105 A CB -1.078 18.021 19.000 0.165 0.000 0.812 105 A HN 0.814 nan 8.150 nan 0.000 0.462 106 G N -0.837 107.957 108.800 -0.010 0.000 2.484 106 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 106 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 106 G C 1.472 176.344 174.900 -0.047 0.000 1.130 106 G CA 0.780 45.884 45.100 0.006 0.000 0.784 106 G HN 0.626 nan 8.290 nan 0.000 0.543 107 K N -0.068 120.214 120.400 -0.197 0.000 2.286 107 K HA -0.137 4.184 4.320 0.002 0.000 0.203 107 K C 1.994 178.479 176.600 -0.190 0.000 1.045 107 K CA 0.978 57.103 56.287 -0.270 0.000 0.935 107 K CB -0.188 32.012 32.500 -0.500 0.000 0.737 107 K HN 0.341 nan 8.250 nan 0.000 0.460 108 H N 0.567 119.643 119.070 0.010 0.000 2.428 108 H HA -0.021 4.536 4.556 0.002 0.000 0.296 108 H C 2.078 177.547 175.328 0.235 0.000 1.062 108 H CA 0.899 57.073 56.048 0.211 0.000 1.350 108 H CB 0.126 30.075 29.762 0.310 0.000 1.403 108 H HN 0.120 nan 8.280 nan 0.000 0.533 109 I N 0.837 121.545 120.570 0.231 0.000 2.252 109 I HA -0.204 3.967 4.170 0.002 0.000 0.245 109 I C 2.145 178.336 176.117 0.122 0.000 1.102 109 I CA 0.905 62.304 61.300 0.165 0.000 1.385 109 I CB -1.223 36.838 38.000 0.103 0.000 1.064 109 I HN 0.210 nan 8.210 nan 0.000 0.414 110 Q N 1.016 120.855 119.800 0.065 0.000 2.181 110 Q HA -0.134 4.208 4.340 0.002 0.000 0.205 110 Q C 2.320 178.340 176.000 0.033 0.000 0.980 110 Q CA 1.816 57.634 55.803 0.025 0.000 0.862 110 Q CB -0.267 28.456 28.738 -0.024 0.000 0.905 110 Q HN 0.582 nan 8.270 nan 0.000 0.429 111 A N -0.047 122.806 122.820 0.056 0.000 2.119 111 A HA 0.182 4.504 4.320 0.002 0.000 0.217 111 A C 1.527 179.193 177.584 0.138 0.000 1.153 111 A CA 1.167 53.224 52.037 0.033 0.000 0.692 111 A CB -0.015 18.931 19.000 -0.090 0.000 0.799 111 A HN 0.481 nan 8.150 nan 0.000 0.458 112 G N -2.781 106.140 108.800 0.202 0.000 2.174 112 G HA2 0.302 4.263 3.960 0.002 0.000 0.140 112 G HA3 0.302 4.263 3.960 0.002 0.000 0.140 112 G C 0.155 175.195 174.900 0.234 0.000 1.031 112 G CA 0.007 45.226 45.100 0.198 0.000 0.728 112 G HN 1.273 nan 8.290 nan 0.000 0.496 113 A N 0.280 123.265 122.820 0.275 0.000 2.316 113 A HA 0.759 5.080 4.320 0.002 0.000 0.284 113 A C 1.348 179.011 177.584 0.131 0.000 1.115 113 A CA 0.152 52.289 52.037 0.168 0.000 0.812 113 A CB 0.727 19.835 19.000 0.180 0.000 1.064 113 A HN 0.094 nan 8.150 nan 0.000 0.489 114 K N 1.088 121.561 120.400 0.122 0.000 2.063 114 K HA 0.125 4.446 4.320 0.002 0.000 0.204 114 K C 0.167 176.854 176.600 0.144 0.000 1.039 114 K CA 1.243 57.628 56.287 0.163 0.000 0.957 114 K CB -0.184 32.515 32.500 0.331 0.000 0.764 114 K HN 0.648 nan 8.250 nan 0.000 0.447 115 K N 0.686 121.185 120.400 0.165 0.000 2.422 115 K HA 0.451 4.772 4.320 0.002 0.000 0.251 115 K C -1.342 175.300 176.600 0.069 0.000 0.933 115 K CA -0.576 55.795 56.287 0.141 0.000 0.798 115 K CB 3.054 35.691 32.500 0.229 0.000 1.238 115 K HN -0.252 nan 8.250 nan 0.000 0.428 116 V N 4.254 124.211 119.914 0.072 0.000 2.487 116 V HA 0.447 4.568 4.120 0.002 0.000 0.298 116 V C -0.579 175.538 176.094 0.039 0.000 1.028 116 V CA -0.740 61.587 62.300 0.045 0.000 0.860 116 V CB 1.501 33.396 31.823 0.119 0.000 0.991 116 V HN 0.617 nan 8.190 nan 0.000 0.427 117 I N 5.961 126.524 120.570 -0.011 0.000 2.355 117 I HA 0.455 4.626 4.170 0.002 0.000 0.288 117 I C -0.290 175.832 176.117 0.009 0.000 0.999 117 I CA -0.369 60.924 61.300 -0.012 0.000 1.163 117 I CB 1.594 39.553 38.000 -0.069 0.000 1.316 117 I HN 0.409 nan 8.210 nan 0.000 0.454 118 I N 5.467 126.071 120.570 0.056 0.000 2.395 118 I HA 0.098 4.269 4.170 0.002 0.000 0.289 118 I C 0.880 177.063 176.117 0.110 0.000 1.023 118 I CA -0.215 61.137 61.300 0.087 0.000 1.350 118 I CB 1.490 39.550 38.000 0.102 0.000 1.409 118 I HN 0.602 nan 8.210 nan 0.000 0.507 119 T N 3.208 117.842 114.554 0.133 0.000 3.591 119 T HA 0.684 5.035 4.350 0.002 0.000 0.232 119 T C -0.073 174.780 174.700 0.255 0.000 1.116 119 T CA -0.482 61.784 62.100 0.277 0.000 1.063 119 T CB -0.283 68.746 68.868 0.267 0.000 1.227 119 T HN 0.774 nan 8.240 nan 0.000 0.685 120 A N 1.403 124.344 122.820 0.201 0.000 2.441 120 A HA 0.687 5.008 4.320 0.002 0.000 0.295 120 A C -3.074 174.557 177.584 0.078 0.000 0.992 120 A CA -1.359 50.728 52.037 0.083 0.000 0.603 120 A CB 0.036 19.059 19.000 0.038 0.000 1.385 120 A HN 0.276 nan 8.150 nan 0.000 0.470 121 P HA 0.359 nan 4.420 nan 0.000 0.341 121 P C 0.049 177.366 177.300 0.028 0.000 1.407 121 P CA 0.394 63.511 63.100 0.029 0.000 0.837 121 P CB 0.382 32.087 31.700 0.009 0.000 2.024 122 K N -0.970 119.443 120.400 0.021 0.000 2.706 122 K HA 0.239 4.560 4.320 0.002 0.000 0.203 122 K C 0.091 176.698 176.600 0.011 0.000 1.102 122 K CA 0.142 56.438 56.287 0.014 0.000 1.058 122 K CB -0.000 32.508 32.500 0.014 0.000 0.779 122 K HN 0.335 nan 8.250 nan 0.000 0.483 123 S N -1.589 114.111 115.700 -0.001 0.000 2.560 123 S HA -0.044 4.427 4.470 0.002 0.000 0.281 123 S C 0.844 175.439 174.600 -0.009 0.000 1.075 123 S CA -0.150 58.046 58.200 -0.007 0.000 1.295 123 S CB -0.042 63.155 63.200 -0.005 0.000 1.156 123 S HN 0.368 nan 8.310 nan 0.000 0.627 124 D N 1.866 122.265 120.400 -0.002 0.000 2.340 124 D HA 0.151 4.792 4.640 0.002 0.000 0.220 124 D C 0.442 176.743 176.300 0.002 0.000 1.039 124 D CA -0.049 53.951 54.000 0.001 0.000 0.866 124 D CB 0.019 40.823 40.800 0.007 0.000 0.913 124 D HN 0.461 nan 8.370 nan 0.000 0.523 125 I N 1.585 122.152 120.570 -0.005 0.000 2.336 125 I HA 0.246 4.418 4.170 0.002 0.000 0.292 125 I C -2.324 173.756 176.117 -0.061 0.000 0.991 125 I CA -2.253 59.042 61.300 -0.008 0.000 1.227 125 I CB 1.535 39.541 38.000 0.010 0.000 1.366 125 I HN -0.366 nan 8.210 nan 0.000 0.466 126 P HA 0.139 nan 4.420 nan 0.000 0.271 126 P C -0.924 176.104 177.300 -0.453 0.000 1.216 126 P CA -0.156 62.754 63.100 -0.317 0.000 0.771 126 P CB 0.509 32.006 31.700 -0.339 0.000 0.864 127 T N 3.059 117.328 114.554 -0.475 0.000 2.756 127 T HA 0.432 4.783 4.350 0.002 0.000 0.290 127 T C -0.543 173.917 174.700 -0.399 0.000 0.985 127 T CA -0.277 61.635 62.100 -0.313 0.000 0.955 127 T CB 0.039 68.824 68.868 -0.138 0.000 0.930 127 T HN 0.139 nan 8.240 nan 0.000 0.451 128 Y N 1.063 121.380 120.300 0.029 0.000 2.528 128 Y HA 0.658 5.209 4.550 0.002 0.000 0.335 128 Y C 0.044 175.952 175.900 0.013 0.000 1.093 128 Y CA -1.562 56.551 58.100 0.021 0.000 1.134 128 Y CB 1.692 40.157 38.460 0.009 0.000 1.253 128 Y HN 0.327 nan 8.280 nan 0.000 0.478 129 V N 2.318 122.347 119.914 0.192 0.000 2.629 129 V HA 0.135 4.256 4.120 0.002 0.000 0.263 129 V C -0.833 175.305 176.094 0.074 0.000 0.959 129 V CA -1.096 61.266 62.300 0.102 0.000 0.869 129 V CB 0.772 32.638 31.823 0.071 0.000 1.060 129 V HN 0.628 nan 8.190 nan 0.000 0.474 130 V N 3.764 123.704 119.914 0.044 0.000 2.839 130 V HA 0.212 4.333 4.120 0.002 0.000 0.296 130 V C 1.709 177.820 176.094 0.029 0.000 1.239 130 V CA 2.105 64.415 62.300 0.016 0.000 1.349 130 V CB -0.427 31.384 31.823 -0.020 0.000 0.852 130 V HN 1.331 nan 8.190 nan 0.000 0.504 131 G N 2.627 111.445 108.800 0.030 0.000 2.345 131 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 131 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 131 G C 0.426 175.356 174.900 0.049 0.000 1.058 131 G CA 0.298 45.422 45.100 0.041 0.000 0.632 131 G HN 0.707 nan 8.290 nan 0.000 0.508 132 V N 1.858 121.803 119.914 0.052 0.000 2.523 132 V HA 0.209 4.330 4.120 0.002 0.000 0.226 132 V C 1.472 177.604 176.094 0.063 0.000 1.107 132 V CA 1.796 64.128 62.300 0.053 0.000 1.121 132 V CB -0.277 31.574 31.823 0.047 0.000 0.753 132 V HN 0.752 nan 8.190 nan 0.000 0.497 133 N N 0.495 119.250 118.700 0.092 0.000 2.660 133 N HA 0.090 4.831 4.740 0.002 0.000 0.316 133 N C 0.905 176.501 175.510 0.145 0.000 1.774 133 N CA -0.014 53.108 53.050 0.121 0.000 0.946 133 N CB 0.497 39.075 38.487 0.151 0.000 1.322 133 N HN 0.602 nan 8.380 nan 0.000 0.492 134 E N 1.180 121.418 120.200 0.063 0.000 2.158 134 E HA -0.230 4.121 4.350 0.002 0.000 0.191 134 E C 1.562 178.128 176.600 -0.057 0.000 0.982 134 E CA 0.780 57.165 56.400 -0.024 0.000 0.823 134 E CB -0.025 29.656 29.700 -0.031 0.000 0.766 134 E HN 0.263 nan 8.360 nan 0.000 0.468 135 K N 1.753 122.152 120.400 -0.001 0.000 2.074 135 K HA -0.182 4.139 4.320 0.002 0.000 0.209 135 K C 1.240 177.835 176.600 -0.008 0.000 1.048 135 K CA 1.943 58.229 56.287 -0.002 0.000 0.926 135 K CB -0.467 32.040 32.500 0.012 0.000 0.713 135 K HN -0.005 nan 8.250 nan 0.000 0.444 136 D N -0.944 119.482 120.400 0.043 0.000 2.421 136 D HA -0.176 4.465 4.640 0.002 0.000 0.223 136 D C -0.290 176.049 176.300 0.066 0.000 0.979 136 D CA 0.844 54.911 54.000 0.112 0.000 0.959 136 D CB -0.312 40.655 40.800 0.277 0.000 0.874 136 D HN 0.356 nan 8.370 nan 0.000 0.513 137 Y N -0.096 120.036 120.300 -0.280 0.000 2.331 137 Y HA 0.535 5.086 4.550 0.002 0.000 0.338 137 Y C 0.654 176.456 175.900 -0.163 0.000 0.992 137 Y CA -0.377 57.502 58.100 -0.367 0.000 1.121 137 Y CB 1.196 39.161 38.460 -0.825 0.000 1.184 137 Y HN -0.110 nan 8.280 nan 0.000 0.469 138 G N 2.441 110.631 108.800 -1.017 0.000 3.198 138 G HA2 0.168 4.129 3.960 0.002 0.000 0.166 138 G HA3 0.168 4.129 3.960 0.002 0.000 0.166 138 G C -0.211 174.203 174.900 -0.811 0.000 1.134 138 G CA 0.087 44.734 45.100 -0.756 0.000 0.941 138 G HN 0.491 nan 8.290 nan 0.000 0.639 139 D N -1.399 118.881 120.400 -0.199 0.000 2.771 139 D HA -0.183 4.458 4.640 0.002 0.000 0.183 139 D C 0.968 177.209 176.300 -0.098 0.000 1.231 139 D CA 1.710 55.628 54.000 -0.138 0.000 1.049 139 D CB -0.792 39.931 40.800 -0.128 0.000 1.045 139 D HN 0.252 nan 8.370 nan 0.000 0.419 140 V N 1.272 121.110 119.914 -0.126 0.000 2.339 140 V HA 0.539 4.660 4.120 0.002 0.000 0.261 140 V C 0.692 176.812 176.094 0.044 0.000 1.058 140 V CA 0.012 62.279 62.300 -0.055 0.000 0.897 140 V CB 0.350 32.122 31.823 -0.085 0.000 1.052 140 V HN 0.503 nan 8.190 nan 0.000 0.480 141 A N 5.114 127.968 122.820 0.056 0.000 2.410 141 A HA -0.168 4.153 4.320 0.002 0.000 0.677 141 A C 0.751 178.419 177.584 0.141 0.000 0.182 141 A CA 0.541 52.636 52.037 0.098 0.000 0.178 141 A CB -0.483 18.594 19.000 0.128 0.000 3.914 141 A HN 0.813 nan 8.150 nan 0.000 0.540 142 N N 0.351 119.114 118.700 0.105 0.000 2.279 142 N HA 0.340 5.081 4.740 0.002 0.000 0.226 142 N C -0.458 175.125 175.510 0.121 0.000 1.126 142 N CA 0.532 53.651 53.050 0.114 0.000 0.846 142 N CB 0.149 38.677 38.487 0.068 0.000 1.050 142 N HN 0.639 nan 8.380 nan 0.000 0.502 143 I N 1.974 122.621 120.570 0.127 0.000 2.529 143 I HA 0.353 4.524 4.170 0.002 0.000 0.284 143 I C -0.651 175.535 176.117 0.116 0.000 1.088 143 I CA -0.650 60.716 61.300 0.110 0.000 1.062 143 I CB 1.649 39.702 38.000 0.088 0.000 1.218 143 I HN -0.153 nan 8.210 nan 0.000 0.442 144 I N 2.031 122.669 120.570 0.112 0.000 2.892 144 I HA 0.722 4.893 4.170 0.002 0.000 0.306 144 I C -0.513 175.649 176.117 0.074 0.000 1.078 144 I CA -0.716 60.653 61.300 0.115 0.000 1.032 144 I CB 2.280 40.415 38.000 0.225 0.000 1.229 144 I HN 0.428 nan 8.210 nan 0.000 0.435 145 S N 2.146 117.873 115.700 0.045 0.000 2.519 145 S HA 0.320 4.791 4.470 0.002 0.000 0.309 145 S C -0.016 174.631 174.600 0.078 0.000 1.100 145 S CA -0.654 57.580 58.200 0.057 0.000 1.059 145 S CB 1.107 64.327 63.200 0.033 0.000 1.008 145 S HN 0.729 nan 8.310 nan 0.000 0.478 146 N N 3.528 122.295 118.700 0.112 0.000 2.416 146 N HA 0.273 5.014 4.740 0.002 0.000 0.215 146 N C 0.843 176.487 175.510 0.222 0.000 1.208 146 N CA 0.782 53.895 53.050 0.105 0.000 0.834 146 N CB -0.722 37.733 38.487 -0.054 0.000 1.072 146 N HN 0.978 nan 8.380 nan 0.000 0.472 147 A N -0.441 122.484 122.820 0.175 0.000 5.823 147 A HA -0.226 4.095 4.320 0.002 0.000 0.273 147 A C 0.279 177.976 177.584 0.188 0.000 2.094 147 A CA 0.804 52.932 52.037 0.151 0.000 0.713 147 A CB -1.925 17.147 19.000 0.120 0.000 1.132 147 A HN 0.484 nan 8.150 nan 0.000 0.363 148 S N -2.139 113.623 115.700 0.102 0.000 2.664 148 S HA 0.487 4.958 4.470 0.002 0.000 0.304 148 S C 1.420 176.005 174.600 -0.026 0.000 1.099 148 S CA 0.256 58.430 58.200 -0.043 0.000 1.003 148 S CB 1.093 64.258 63.200 -0.058 0.000 1.092 148 S HN 2.091 nan 8.310 nan 0.000 0.525 149 C N 1.203 120.384 119.300 -0.198 0.000 2.429 149 C HA 0.045 4.506 4.460 0.002 0.000 0.277 149 C C 2.478 177.580 174.990 0.186 0.000 1.262 149 C CA 1.270 60.316 59.018 0.046 0.000 1.733 149 C CB -2.176 25.604 27.740 0.067 0.000 2.010 149 C HN 0.877 nan 8.230 nan 0.000 0.483 150 T N 1.240 115.825 114.554 0.052 0.000 2.701 150 T HA -0.119 4.232 4.350 0.002 0.000 0.263 150 T C 1.913 176.509 174.700 -0.174 0.000 1.040 150 T CA 2.307 64.329 62.100 -0.129 0.000 1.147 150 T CB -0.829 67.968 68.868 -0.120 0.000 0.865 150 T HN 0.620 nan 8.240 nan 0.000 0.426 151 T N 1.807 116.309 114.554 -0.088 0.000 2.803 151 T HA -0.108 4.243 4.350 0.002 0.000 0.269 151 T C 1.851 176.522 174.700 -0.049 0.000 1.052 151 T CA 1.233 63.288 62.100 -0.075 0.000 1.136 151 T CB -0.458 68.389 68.868 -0.035 0.000 0.864 151 T HN 0.425 nan 8.240 nan 0.000 0.467 152 N N -0.657 118.060 118.700 0.029 0.000 2.515 152 N HA -0.020 4.721 4.740 0.002 0.000 0.185 152 N C 1.838 177.364 175.510 0.026 0.000 1.109 152 N CA 0.454 53.550 53.050 0.077 0.000 0.903 152 N CB -0.041 38.578 38.487 0.220 0.000 0.969 152 N HN 0.419 nan 8.380 nan 0.000 0.450 153 C N -1.032 118.212 119.300 -0.095 0.000 2.558 153 C HA 0.284 4.745 4.460 0.002 0.000 0.288 153 C C 2.081 177.000 174.990 -0.118 0.000 1.338 153 C CA -0.290 58.631 59.018 -0.161 0.000 1.760 153 C CB -0.973 26.351 27.740 -0.693 0.000 2.159 153 C HN 0.379 nan 8.230 nan 0.000 0.518 154 L N 2.393 123.472 121.223 -0.239 0.000 2.013 154 L HA 0.290 4.631 4.340 0.002 0.000 0.204 154 L C 2.851 179.411 176.870 -0.518 0.000 1.081 154 L CA 2.504 57.075 54.840 -0.448 0.000 0.751 154 L CB -1.471 40.383 42.059 -0.341 0.000 0.901 154 L HN 0.379 nan 8.230 nan 0.000 0.440 155 A N 0.313 122.966 122.820 -0.278 0.000 1.887 155 A HA -0.327 3.994 4.320 0.002 0.000 0.225 155 A C 0.078 177.562 177.584 -0.167 0.000 1.464 155 A CA 3.108 55.032 52.037 -0.188 0.000 0.717 155 A CB -2.523 16.429 19.000 -0.081 0.000 0.848 155 A HN 0.440 nan 8.150 nan 0.000 0.477 156 P HA -0.235 nan 4.420 nan 0.000 0.216 156 P C 1.493 178.838 177.300 0.074 0.000 1.167 156 P CA 2.133 65.248 63.100 0.025 0.000 0.933 156 P CB -0.354 31.396 31.700 0.083 0.000 0.793 157 F N -1.908 118.058 119.950 0.025 0.000 2.661 157 F HA 0.059 4.586 4.527 0.001 0.000 0.298 157 F C 1.456 177.352 175.800 0.159 0.000 1.137 157 F CA 0.402 58.457 58.000 0.091 0.000 1.454 157 F CB -1.506 37.398 39.000 -0.159 0.000 1.103 157 F HN -0.268 nan 8.300 nan 0.000 0.577 158 V N 1.027 120.648 119.914 -0.488 0.000 2.453 158 V HA -0.200 3.921 4.120 0.002 0.000 0.247 158 V C 2.619 178.671 176.094 -0.069 0.000 1.048 158 V CA 1.981 64.073 62.300 -0.347 0.000 1.049 158 V CB -0.711 30.870 31.823 -0.402 0.000 0.672 158 V HN 0.402 nan 8.190 nan 0.000 0.457 159 K N 0.527 120.904 120.400 -0.038 0.000 1.965 159 K HA -0.183 4.138 4.320 0.002 0.000 0.218 159 K C 2.069 178.708 176.600 0.064 0.000 1.048 159 K CA 2.189 58.486 56.287 0.016 0.000 0.960 159 K CB -0.483 32.033 32.500 0.028 0.000 0.732 159 K HN 0.224 nan 8.250 nan 0.000 0.444 160 V N 2.060 122.051 119.914 0.127 0.000 2.418 160 V HA -0.327 3.794 4.120 0.002 0.000 0.258 160 V C 2.382 178.520 176.094 0.075 0.000 1.088 160 V CA 1.928 64.307 62.300 0.132 0.000 1.091 160 V CB -0.600 31.375 31.823 0.252 0.000 0.669 160 V HN 0.360 nan 8.190 nan 0.000 0.461 161 L N -0.237 121.064 121.223 0.131 0.000 1.976 161 L HA -0.206 4.135 4.340 0.002 0.000 0.209 161 L C 2.440 179.324 176.870 0.023 0.000 1.071 161 L CA 2.409 57.293 54.840 0.073 0.000 0.746 161 L CB -0.640 41.512 42.059 0.154 0.000 0.890 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 D N -0.151 120.263 120.400 0.023 0.000 2.097 162 D HA -0.262 4.379 4.640 0.002 0.000 0.197 162 D C 2.063 178.366 176.300 0.004 0.000 0.984 162 D CA 1.070 55.075 54.000 0.007 0.000 0.826 162 D CB 0.085 40.886 40.800 0.000 0.000 0.973 162 D HN 0.201 nan 8.370 nan 0.000 0.460 163 E N -0.435 119.771 120.200 0.010 0.000 2.472 163 E HA -0.125 4.226 4.350 0.002 0.000 0.200 163 E C 0.179 176.779 176.600 0.001 0.000 1.046 163 E CA 0.685 57.091 56.400 0.009 0.000 0.871 163 E CB 0.154 29.866 29.700 0.020 0.000 0.806 163 E HN 0.367 nan 8.360 nan 0.000 0.533 164 E N -0.803 119.391 120.200 -0.009 0.000 3.293 164 E HA 0.136 4.487 4.350 0.002 0.000 0.174 164 E C -0.322 176.256 176.600 -0.038 0.000 0.958 164 E CA -0.036 56.349 56.400 -0.025 0.000 1.352 164 E CB 0.948 30.626 29.700 -0.037 0.000 1.066 164 E HN 0.067 nan 8.360 nan 0.000 0.448 165 L N -1.017 120.190 121.223 -0.026 0.000 4.483 165 L HA 0.197 4.538 4.340 0.002 0.000 0.473 165 L C 0.002 176.864 176.870 -0.013 0.000 0.848 165 L CA 1.142 55.966 54.840 -0.027 0.000 1.991 165 L CB 1.103 43.138 42.059 -0.041 0.000 2.326 165 L HN 0.189 nan 8.230 nan 0.000 0.589 166 G N 2.039 110.834 108.800 -0.008 0.000 3.273 166 G HA2 -0.218 3.743 3.960 0.002 0.000 0.325 166 G HA3 -0.218 3.743 3.960 0.002 0.000 0.325 166 G C -0.261 174.639 174.900 -0.000 0.000 0.960 166 G CA 0.050 45.148 45.100 -0.003 0.000 0.808 166 G HN 0.236 nan 8.290 nan 0.000 0.387 167 I N 3.225 123.796 120.570 0.001 0.000 2.322 167 I HA 0.088 4.259 4.170 0.002 0.000 0.292 167 I C 1.925 178.042 176.117 -0.000 0.000 1.060 167 I CA -0.786 60.516 61.300 0.003 0.000 1.309 167 I CB 1.018 39.019 38.000 0.002 0.000 1.415 167 I HN 0.310 nan 8.210 nan 0.000 0.492 168 V N 6.406 126.321 119.914 0.002 0.000 2.237 168 V HA -0.184 3.937 4.120 0.002 0.000 0.245 168 V C 0.431 176.524 176.094 -0.001 0.000 1.046 168 V CA 1.836 64.136 62.300 0.000 0.000 1.007 168 V CB -0.607 31.217 31.823 0.001 0.000 0.638 168 V HN 1.008 nan 8.190 nan 0.000 0.445 169 K N -2.404 117.996 120.400 0.000 0.000 2.894 169 K HA 0.565 4.886 4.320 0.002 0.000 0.293 169 K C -0.729 175.872 176.600 0.001 0.000 1.091 169 K CA 0.041 56.327 56.287 -0.002 0.000 0.865 169 K CB 0.535 33.033 32.500 -0.003 0.000 1.441 169 K HN 0.467 nan 8.250 nan 0.000 0.361 170 G N -0.246 108.554 108.800 -0.001 0.000 2.523 170 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 170 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 170 G C -1.555 173.344 174.900 -0.001 0.000 1.450 170 G CA -0.159 44.944 45.100 0.004 0.000 0.790 170 G HN 0.736 nan 8.290 nan 0.000 0.496 171 T N -1.217 113.339 114.554 0.003 0.000 2.910 171 T HA 0.808 5.160 4.350 0.002 0.000 0.279 171 T C -0.153 174.548 174.700 0.002 0.000 0.989 171 T CA 0.098 62.198 62.100 -0.001 0.000 0.968 171 T CB 1.054 69.922 68.868 0.001 0.000 1.135 171 T HN 1.446 nan 8.240 nan 0.000 0.562 172 M N -0.159 119.439 119.600 -0.002 0.000 2.694 172 M HA 0.656 5.137 4.480 0.002 0.000 0.276 172 M C -1.410 174.888 176.300 -0.004 0.000 1.167 172 M CA -0.543 54.757 55.300 0.000 0.000 0.849 172 M CB 1.632 34.229 32.600 -0.005 0.000 1.705 172 M HN 0.419 nan 8.290 nan 0.000 0.504 173 T N 0.285 114.838 114.554 -0.002 0.000 2.883 173 T HA 0.829 5.180 4.350 0.002 0.000 0.296 173 T C -1.429 173.275 174.700 0.006 0.000 1.117 173 T CA -0.681 61.420 62.100 0.001 0.000 1.006 173 T CB 2.056 70.925 68.868 0.003 0.000 1.191 173 T HN 0.858 nan 8.240 nan 0.000 0.508 174 T N 1.565 116.134 114.554 0.024 0.000 3.186 174 T HA 0.391 4.743 4.350 0.002 0.000 0.320 174 T C -0.800 173.962 174.700 0.105 0.000 0.955 174 T CA -0.433 61.704 62.100 0.062 0.000 1.030 174 T CB 0.447 69.354 68.868 0.065 0.000 1.013 174 T HN 0.535 nan 8.240 nan 0.000 0.454 175 T N 5.387 119.999 114.554 0.096 0.000 2.743 175 T HA 0.209 4.560 4.350 0.002 0.000 0.290 175 T C -0.377 174.432 174.700 0.182 0.000 0.908 175 T CA 0.146 62.311 62.100 0.109 0.000 1.092 175 T CB -0.426 68.484 68.868 0.069 0.000 0.882 175 T HN 0.581 nan 8.240 nan 0.000 0.531 176 H N 1.849 120.952 119.070 0.056 0.000 2.469 176 H HA 0.455 5.012 4.556 0.001 0.000 0.342 176 H C -0.027 175.308 175.328 0.013 0.000 1.115 176 H CA -0.459 55.612 56.048 0.038 0.000 1.204 176 H CB 0.986 30.782 29.762 0.056 0.000 1.492 176 H HN 0.443 nan 8.280 nan 0.000 0.499 177 S N 4.323 119.726 115.700 -0.494 0.000 2.549 177 S HA 0.024 4.495 4.470 0.002 0.000 0.286 177 S C -0.498 173.854 174.600 -0.414 0.000 1.314 177 S CA -0.229 57.700 58.200 -0.452 0.000 1.062 177 S CB -0.358 62.528 63.200 -0.523 0.000 0.865 177 S HN 0.549 nan 8.310 nan 0.000 0.498 178 Y N 1.336 121.548 120.300 -0.147 0.000 2.546 178 Y HA 0.430 4.981 4.550 0.002 0.000 0.351 178 Y C 0.663 176.511 175.900 -0.087 0.000 1.266 178 Y CA -0.741 57.308 58.100 -0.085 0.000 1.487 178 Y CB -0.377 38.049 38.460 -0.056 0.000 1.365 178 Y HN 0.589 nan 8.280 nan 0.000 0.642 179 T N -2.054 112.631 114.554 0.217 0.000 2.896 179 T HA 0.485 4.836 4.350 0.002 0.000 0.297 179 T C 1.019 175.799 174.700 0.134 0.000 1.108 179 T CA -0.592 61.591 62.100 0.138 0.000 1.004 179 T CB 1.258 70.189 68.868 0.103 0.000 1.159 179 T HN 0.982 nan 8.240 nan 0.000 0.499 180 G N 1.281 110.145 108.800 0.107 0.000 2.606 180 G HA2 -0.334 3.627 3.960 0.002 0.000 0.223 180 G HA3 -0.334 3.627 3.960 0.002 0.000 0.223 180 G C 1.135 176.074 174.900 0.065 0.000 1.106 180 G CA 1.419 46.572 45.100 0.087 0.000 0.745 180 G HN 1.018 nan 8.290 nan 0.000 0.597 181 D N -0.116 120.317 120.400 0.055 0.000 2.371 181 D HA -0.031 4.610 4.640 0.002 0.000 0.221 181 D C 1.043 177.265 176.300 -0.130 0.000 0.986 181 D CA 0.312 54.299 54.000 -0.022 0.000 0.899 181 D CB -0.106 40.694 40.800 -0.001 0.000 0.902 181 D HN 0.365 nan 8.370 nan 0.000 0.530 182 Q N 0.140 119.891 119.800 -0.081 0.000 2.227 182 Q HA 0.385 4.726 4.340 0.002 0.000 0.245 182 Q C -0.396 175.537 176.000 -0.112 0.000 0.926 182 Q CA -0.888 54.824 55.803 -0.152 0.000 0.895 182 Q CB 1.517 30.191 28.738 -0.107 0.000 1.230 182 Q HN -0.113 nan 8.270 nan 0.000 0.450 183 R N 0.791 121.207 120.500 -0.139 0.000 2.582 183 R HA 0.046 4.387 4.340 0.002 0.000 0.271 183 R C 0.684 176.918 176.300 -0.110 0.000 1.078 183 R CA -0.076 55.974 56.100 -0.082 0.000 1.127 183 R CB 0.358 30.618 30.300 -0.067 0.000 1.038 183 R HN 0.537 nan 8.270 nan 0.000 0.500 184 L N 2.346 123.519 121.223 -0.084 0.000 2.127 184 L HA 0.295 4.636 4.340 0.002 0.000 0.203 184 L C -0.199 176.610 176.870 -0.102 0.000 1.080 184 L CA 1.635 56.409 54.840 -0.111 0.000 0.768 184 L CB 0.083 42.099 42.059 -0.072 0.000 0.924 184 L HN 0.402 nan 8.230 nan 0.000 0.444 185 L N -0.368 120.815 121.223 -0.067 0.000 2.393 185 L HA 0.317 4.658 4.340 0.002 0.000 0.260 185 L C -0.858 175.987 176.870 -0.043 0.000 1.002 185 L CA -1.175 53.633 54.840 -0.055 0.000 0.818 185 L CB 1.725 43.761 42.059 -0.038 0.000 1.369 185 L HN -0.186 nan 8.230 nan 0.000 0.412 186 D N 2.555 122.931 120.400 -0.039 0.000 2.659 186 D HA 0.279 4.920 4.640 0.002 0.000 0.264 186 D C -0.114 176.180 176.300 -0.010 0.000 1.329 186 D CA 0.846 54.829 54.000 -0.028 0.000 0.963 186 D CB 0.398 41.184 40.800 -0.023 0.000 1.136 186 D HN 0.600 nan 8.370 nan 0.000 0.554 187 A N 1.989 124.810 122.820 0.001 0.000 2.594 187 A HA 0.650 4.972 4.320 0.002 0.000 0.291 187 A C 0.369 177.986 177.584 0.054 0.000 1.105 187 A CA -0.770 51.281 52.037 0.024 0.000 0.694 187 A CB 1.253 20.267 19.000 0.024 0.000 1.291 187 A HN 0.323 nan 8.150 nan 0.000 0.410 191 R N 1.635 122.129 120.500 -0.010 0.000 2.276 191 R HA -0.094 4.247 4.340 0.002 0.000 0.243 191 R C -0.057 176.393 176.300 0.251 0.000 1.161 191 R CA 1.768 57.946 56.100 0.131 0.000 1.007 191 R CB 0.132 30.472 30.300 0.066 0.000 0.867 191 R HN 0.209 nan 8.270 nan 0.000 0.472 192 D N 0.328 121.019 120.400 0.485 0.000 2.420 192 D HA 0.105 4.746 4.640 0.002 0.000 0.255 192 D C 0.120 176.462 176.300 0.070 0.000 1.185 192 D CA -0.690 53.435 54.000 0.208 0.000 0.904 192 D CB 1.093 41.977 40.800 0.140 0.000 1.102 192 D HN -0.024 nan 8.370 nan 0.000 0.534 193 L N 3.016 124.274 121.223 0.060 0.000 2.757 193 L HA -0.087 4.254 4.340 0.002 0.000 0.243 193 L C 2.266 179.113 176.870 -0.038 0.000 1.182 193 L CA 0.876 55.725 54.840 0.015 0.000 0.851 193 L CB -0.589 41.486 42.059 0.027 0.000 0.989 193 L HN 0.231 nan 8.230 nan 0.000 0.457 194 R N -0.553 119.902 120.500 -0.076 0.000 2.121 194 R HA 0.180 4.522 4.340 0.002 0.000 0.206 194 R C 2.159 178.358 176.300 -0.169 0.000 1.094 194 R CA 0.415 56.461 56.100 -0.089 0.000 1.055 194 R CB -0.147 30.117 30.300 -0.062 0.000 0.964 194 R HN 0.304 nan 8.270 nan 0.000 0.473 195 R N 1.014 121.329 120.500 -0.308 0.000 2.237 195 R HA 0.091 4.432 4.340 0.002 0.000 0.219 195 R C 1.814 177.807 176.300 -0.512 0.000 1.080 195 R CA 0.997 56.797 56.100 -0.500 0.000 0.995 195 R CB -0.138 29.619 30.300 -0.906 0.000 0.875 195 R HN 0.104 nan 8.270 nan 0.000 0.462 196 A N 1.096 123.696 122.820 -0.366 0.000 2.235 196 A HA 0.025 4.346 4.320 0.002 0.000 0.208 196 A C 0.273 177.794 177.584 -0.105 0.000 1.172 196 A CA 0.292 52.233 52.037 -0.160 0.000 0.786 196 A CB 0.056 19.046 19.000 -0.016 0.000 0.804 196 A HN -0.017 nan 8.150 nan 0.000 0.479 197 R N -0.350 120.075 120.500 -0.124 0.000 2.474 197 R HA 0.523 4.864 4.340 0.002 0.000 0.295 197 R C 0.155 176.391 176.300 -0.106 0.000 0.980 197 R CA -0.196 55.850 56.100 -0.089 0.000 0.934 197 R CB 0.356 30.614 30.300 -0.071 0.000 1.101 197 R HN 0.178 nan 8.270 nan 0.000 0.469 198 A N 2.265 125.029 122.820 -0.092 0.000 2.488 198 A HA -0.000 4.321 4.320 0.002 0.000 0.285 198 A C 1.591 179.081 177.584 -0.157 0.000 1.059 198 A CA 0.902 52.870 52.037 -0.116 0.000 0.977 198 A CB -0.620 18.325 19.000 -0.091 0.000 0.908 198 A HN 0.860 nan 8.150 nan 0.000 0.514 199 A N 3.040 125.729 122.820 -0.219 0.000 1.997 199 A HA -0.003 4.318 4.320 0.002 0.000 0.221 199 A C 2.293 179.650 177.584 -0.379 0.000 1.172 199 A CA 2.354 54.214 52.037 -0.296 0.000 0.645 199 A CB -0.529 18.216 19.000 -0.424 0.000 0.813 199 A HN 1.849 nan 8.150 nan 0.000 0.454 200 A N -0.894 121.685 122.820 -0.401 0.000 2.169 200 A HA 0.373 4.694 4.320 0.002 0.000 0.212 200 A C 1.413 178.933 177.584 -0.107 0.000 1.153 200 A CA 0.963 52.823 52.037 -0.295 0.000 0.756 200 A CB -0.371 18.468 19.000 -0.268 0.000 0.813 200 A HN 0.805 nan 8.150 nan 0.000 0.471 201 L N -2.724 118.445 121.223 -0.089 0.000 3.267 201 L HA 0.493 4.834 4.340 0.002 0.000 0.289 201 L C -0.679 176.174 176.870 -0.028 0.000 1.260 201 L CA -0.513 54.301 54.840 -0.043 0.000 1.034 201 L CB -0.236 41.798 42.059 -0.042 0.000 1.413 201 L HN 0.018 nan 8.230 nan 0.000 0.594 202 N N 0.852 119.537 118.700 -0.026 0.000 2.329 202 N HA 0.549 5.291 4.740 0.002 0.000 0.282 202 N C -1.253 174.261 175.510 0.006 0.000 1.198 202 N CA -0.550 52.492 53.050 -0.014 0.000 0.790 202 N CB 3.173 41.643 38.487 -0.028 0.000 1.579 202 N HN 0.005 nan 8.380 nan 0.000 0.475 203 I N 1.704 122.281 120.570 0.011 0.000 2.325 203 I HA 0.242 4.413 4.170 0.002 0.000 0.291 203 I C -0.311 175.814 176.117 0.014 0.000 1.019 203 I CA -0.617 60.697 61.300 0.024 0.000 1.302 203 I CB 1.165 39.179 38.000 0.024 0.000 1.401 203 I HN 0.027 nan 8.210 nan 0.000 0.485 204 V N 8.850 128.776 119.914 0.019 0.000 2.350 204 V HA 0.299 4.420 4.120 0.002 0.000 0.285 204 V C -2.352 173.748 176.094 0.010 0.000 1.014 204 V CA -1.834 60.467 62.300 0.002 0.000 0.831 204 V CB 1.516 33.329 31.823 -0.018 0.000 1.000 204 V HN 0.561 nan 8.190 nan 0.000 0.433 205 P HA 0.362 nan 4.420 nan 0.000 0.276 205 P C -0.405 176.896 177.300 0.001 0.000 1.243 205 P CA 0.098 63.203 63.100 0.008 0.000 0.768 205 P CB 0.678 32.382 31.700 0.006 0.000 0.856 206 T N -0.894 113.664 114.554 0.006 0.000 3.105 206 T HA 0.486 4.837 4.350 0.002 0.000 0.321 206 T C -0.075 174.628 174.700 0.005 0.000 1.135 206 T CA -0.814 61.287 62.100 0.002 0.000 1.053 206 T CB 0.475 69.340 68.868 -0.004 0.000 1.133 206 T HN 0.274 nan 8.240 nan 0.000 0.463 207 S N 2.113 117.818 115.700 0.008 0.000 2.553 207 S HA 0.432 4.904 4.470 0.002 0.000 0.271 207 S C 0.300 174.900 174.600 -0.000 0.000 1.362 207 S CA -0.147 58.057 58.200 0.006 0.000 1.010 207 S CB 0.418 63.626 63.200 0.013 0.000 0.865 207 S HN 1.419 nan 8.310 nan 0.000 0.543 208 T N -0.290 114.259 114.554 -0.008 0.000 3.435 208 T HA 0.525 4.876 4.350 0.002 0.000 0.344 208 T C 0.747 175.434 174.700 -0.023 0.000 1.211 208 T CA -0.121 61.966 62.100 -0.021 0.000 1.104 208 T CB 0.704 69.548 68.868 -0.041 0.000 1.196 208 T HN 0.884 nan 8.240 nan 0.000 0.471 209 G N 1.860 110.647 108.800 -0.021 0.000 2.623 209 G HA2 0.285 4.246 3.960 0.002 0.000 0.214 209 G HA3 0.285 4.246 3.960 0.002 0.000 0.214 209 G C 1.812 176.691 174.900 -0.034 0.000 1.138 209 G CA 0.826 45.913 45.100 -0.022 0.000 0.794 209 G HN 1.129 nan 8.290 nan 0.000 0.535 210 A N 1.239 124.032 122.820 -0.045 0.000 2.038 210 A HA -0.067 4.254 4.320 0.002 0.000 0.224 210 A C 2.689 180.235 177.584 -0.064 0.000 1.190 210 A CA 2.621 54.622 52.037 -0.059 0.000 0.668 210 A CB -0.682 18.270 19.000 -0.079 0.000 0.820 210 A HN 0.810 nan 8.150 nan 0.000 0.474 211 A N -0.613 122.173 122.820 -0.057 0.000 1.832 211 A HA -0.104 4.217 4.320 0.002 0.000 0.214 211 A C 2.108 179.661 177.584 -0.051 0.000 1.204 211 A CA 1.654 53.657 52.037 -0.058 0.000 0.606 211 A CB -0.477 18.497 19.000 -0.044 0.000 0.849 211 A HN 0.538 nan 8.150 nan 0.000 0.445 212 K N -0.192 120.185 120.400 -0.038 0.000 2.009 212 K HA -0.125 4.196 4.320 0.002 0.000 0.210 212 K C 2.192 178.770 176.600 -0.035 0.000 1.049 212 K CA 1.258 57.526 56.287 -0.032 0.000 0.929 212 K CB -0.495 31.991 32.500 -0.023 0.000 0.714 212 K HN 0.415 nan 8.250 nan 0.000 0.440 213 A N 1.473 124.272 122.820 -0.035 0.000 2.148 213 A HA -0.164 4.157 4.320 0.002 0.000 0.222 213 A C 2.305 179.865 177.584 -0.041 0.000 1.161 213 A CA 1.496 53.513 52.037 -0.034 0.000 0.662 213 A CB -0.905 18.078 19.000 -0.030 0.000 0.799 213 A HN 0.117 nan 8.150 nan 0.000 0.466 214 V N 0.882 120.764 119.914 -0.052 0.000 2.324 214 V HA -0.339 3.782 4.120 0.002 0.000 0.250 214 V C 2.998 179.064 176.094 -0.047 0.000 1.060 214 V CA 2.495 64.757 62.300 -0.063 0.000 1.042 214 V CB -1.244 30.526 31.823 -0.087 0.000 0.650 214 V HN 0.896 nan 8.190 nan 0.000 0.450 215 S N 0.488 116.163 115.700 -0.040 0.000 2.365 215 S HA -0.238 4.233 4.470 0.002 0.000 0.225 215 S C 1.982 176.566 174.600 -0.028 0.000 1.039 215 S CA 1.632 59.813 58.200 -0.031 0.000 1.033 215 S CB -0.806 62.378 63.200 -0.026 0.000 0.887 215 S HN 0.380 nan 8.310 nan 0.000 0.447 216 L N 1.627 122.831 121.223 -0.033 0.000 2.230 216 L HA -0.128 4.214 4.340 0.002 0.000 0.217 216 L C 2.599 179.447 176.870 -0.038 0.000 1.090 216 L CA 2.153 56.968 54.840 -0.040 0.000 0.771 216 L CB -1.510 40.519 42.059 -0.050 0.000 0.892 216 L HN 0.658 nan 8.230 nan 0.000 0.438 217 V N -5.828 114.072 119.914 -0.023 0.000 3.455 217 V HA 0.190 4.311 4.120 0.002 0.000 0.250 217 V C 0.807 176.904 176.094 0.005 0.000 1.230 217 V CA -0.104 62.196 62.300 0.001 0.000 1.105 217 V CB 0.638 32.469 31.823 0.014 0.000 0.850 217 V HN 0.085 nan 8.190 nan 0.000 0.461 218 L N 3.017 124.234 121.223 -0.011 0.000 2.502 218 L HA 0.545 4.886 4.340 0.002 0.000 0.247 218 L C -1.268 175.594 176.870 -0.014 0.000 1.180 218 L CA -1.984 52.849 54.840 -0.011 0.000 0.956 218 L CB 1.410 43.454 42.059 -0.025 0.000 1.282 218 L HN -0.004 nan 8.230 nan 0.000 0.470 219 P HA -0.289 nan 4.420 nan 0.000 0.216 219 P C 1.021 178.316 177.300 -0.009 0.000 1.157 219 P CA 1.524 64.620 63.100 -0.008 0.000 0.880 219 P CB 0.177 31.876 31.700 -0.002 0.000 0.791 220 Q N -0.350 119.447 119.800 -0.006 0.000 2.290 220 Q HA -0.177 4.164 4.340 0.002 0.000 0.211 220 Q C 1.930 177.924 176.000 -0.011 0.000 0.991 220 Q CA 1.472 57.271 55.803 -0.007 0.000 0.893 220 Q CB -1.455 27.281 28.738 -0.004 0.000 0.913 220 Q HN 0.312 nan 8.270 nan 0.000 0.428 221 L N 0.660 121.873 121.223 -0.016 0.000 2.529 221 L HA 0.165 4.506 4.340 0.002 0.000 0.223 221 L C 0.947 177.805 176.870 -0.020 0.000 1.113 221 L CA 0.144 54.971 54.840 -0.020 0.000 0.861 221 L CB -0.563 41.477 42.059 -0.031 0.000 1.012 221 L HN 0.074 nan 8.230 nan 0.000 0.461 222 K N 1.471 121.860 120.400 -0.018 0.000 2.392 222 K HA -0.035 4.286 4.320 0.002 0.000 0.259 222 K C 1.137 177.728 176.600 -0.015 0.000 1.141 222 K CA 0.973 57.250 56.287 -0.017 0.000 1.208 222 K CB -0.427 32.065 32.500 -0.013 0.000 0.786 222 K HN 0.426 nan 8.250 nan 0.000 0.498 223 G N 3.493 112.283 108.800 -0.016 0.000 2.176 223 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 223 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 223 G C 0.416 175.308 174.900 -0.013 0.000 1.024 223 G CA 0.742 45.834 45.100 -0.014 0.000 0.755 223 G HN 0.754 nan 8.290 nan 0.000 0.507 224 K N -1.306 119.085 120.400 -0.016 0.000 2.436 224 K HA 0.372 4.693 4.320 0.002 0.000 0.198 224 K C 1.365 177.955 176.600 -0.017 0.000 1.174 224 K CA 0.004 56.282 56.287 -0.014 0.000 0.951 224 K CB 0.491 32.983 32.500 -0.014 0.000 1.040 224 K HN 0.396 nan 8.250 nan 0.000 0.536 225 L N 0.874 122.082 121.223 -0.025 0.000 2.544 225 L HA 0.370 4.711 4.340 0.002 0.000 0.256 225 L C 0.131 176.985 176.870 -0.025 0.000 1.097 225 L CA -0.892 53.931 54.840 -0.029 0.000 0.812 225 L CB 0.568 42.599 42.059 -0.047 0.000 1.440 225 L HN 0.194 nan 8.230 nan 0.000 0.496 226 N N -1.319 117.365 118.700 -0.026 0.000 5.090 226 N HA 0.302 5.043 4.740 0.002 0.000 0.201 226 N C -1.386 174.113 175.510 -0.019 0.000 1.159 226 N CA 0.383 53.420 53.050 -0.022 0.000 0.796 226 N CB 1.100 39.579 38.487 -0.015 0.000 1.567 226 N HN 0.870 nan 8.380 nan 0.000 0.504 227 G N -0.018 108.772 108.800 -0.016 0.000 2.315 227 G HA2 0.405 4.366 3.960 0.002 0.000 0.294 227 G HA3 0.405 4.366 3.960 0.002 0.000 0.294 227 G C -0.967 173.926 174.900 -0.011 0.000 1.300 227 G CA -0.125 44.968 45.100 -0.012 0.000 0.843 227 G HN 0.768 nan 8.290 nan 0.000 0.527 228 I N -2.162 118.405 120.570 -0.006 0.000 3.861 228 I HA 1.005 5.176 4.170 0.002 0.000 0.262 228 I C 0.159 176.275 176.117 -0.002 0.000 1.269 228 I CA -1.243 60.055 61.300 -0.002 0.000 1.140 228 I CB 1.049 39.051 38.000 0.004 0.000 1.424 228 I HN 1.844 nan 8.210 nan 0.000 0.527 229 A N 1.126 123.951 122.820 0.008 0.000 2.574 229 A HA 0.761 5.082 4.320 0.002 0.000 0.297 229 A C -1.556 176.053 177.584 0.041 0.000 1.062 229 A CA -0.559 51.491 52.037 0.022 0.000 0.686 229 A CB 1.452 20.453 19.000 0.002 0.000 1.285 229 A HN 0.670 nan 8.150 nan 0.000 0.403 230 L N 2.720 123.984 121.223 0.068 0.000 2.372 230 L HA 0.502 4.843 4.340 0.002 0.000 0.274 230 L C -0.344 176.587 176.870 0.101 0.000 0.988 230 L CA -0.970 53.910 54.840 0.068 0.000 0.833 230 L CB 1.711 43.802 42.059 0.053 0.000 1.236 230 L HN 0.641 nan 8.230 nan 0.000 0.410 231 R N 3.126 123.680 120.500 0.090 0.000 2.234 231 R HA 0.473 4.814 4.340 0.002 0.000 0.324 231 R C -0.538 175.819 176.300 0.095 0.000 1.054 231 R CA -0.396 55.769 56.100 0.109 0.000 0.912 231 R CB 1.297 31.655 30.300 0.097 0.000 1.030 231 R HN 0.463 nan 8.270 nan 0.000 0.455 232 V N 0.587 120.565 119.914 0.107 0.000 2.735 232 V HA 0.478 4.599 4.120 0.002 0.000 0.310 232 V C -2.417 173.777 176.094 0.166 0.000 1.061 232 V CA -2.987 59.376 62.300 0.105 0.000 0.913 232 V CB 2.265 34.135 31.823 0.079 0.000 1.005 232 V HN 0.429 nan 8.190 nan 0.000 0.428 233 P HA 0.057 nan 4.420 nan 0.000 0.196 233 P C -0.096 177.328 177.300 0.207 0.000 1.360 233 P CA 1.145 64.415 63.100 0.283 0.000 1.128 233 P CB -0.630 31.151 31.700 0.136 0.000 1.750 234 T N 1.652 116.244 114.554 0.063 0.000 3.187 234 T HA 0.278 4.629 4.350 0.002 0.000 0.328 234 T C -1.953 172.429 174.700 -0.529 0.000 0.951 234 T CA -2.142 59.870 62.100 -0.147 0.000 1.049 234 T CB 0.970 69.791 68.868 -0.077 0.000 1.015 234 T HN -0.029 nan 8.240 nan 0.000 0.461 235 P HA -0.097 nan 4.420 nan 0.000 0.221 235 P C 0.230 177.246 177.300 -0.473 0.000 1.141 235 P CA 1.061 63.710 63.100 -0.751 0.000 0.794 235 P CB 0.155 31.661 31.700 -0.323 0.000 0.764 236 N N -2.392 116.103 118.700 -0.342 0.000 3.265 236 N HA 0.250 4.991 4.740 0.002 0.000 0.235 236 N C -1.944 173.455 175.510 -0.184 0.000 1.343 236 N CA -0.301 52.599 53.050 -0.250 0.000 0.904 236 N CB 0.871 39.262 38.487 -0.159 0.000 1.492 236 N HN -0.256 nan 8.380 nan 0.000 0.504 237 V N 0.365 120.175 119.914 -0.174 0.000 3.301 237 V HA -0.083 4.038 4.120 0.002 0.000 0.474 237 V C -0.623 175.411 176.094 -0.100 0.000 0.682 237 V CA 0.505 62.741 62.300 -0.107 0.000 2.015 237 V CB -1.582 30.233 31.823 -0.013 0.000 2.470 237 V HN 0.798 nan 8.190 nan 0.000 0.499 238 S N 2.591 118.156 115.700 -0.225 0.000 2.709 238 S HA 0.925 5.396 4.470 0.002 0.000 0.302 238 S C -0.477 174.241 174.600 0.197 0.000 1.127 238 S CA -0.281 57.885 58.200 -0.057 0.000 0.905 238 S CB 2.620 65.783 63.200 -0.062 0.000 1.151 238 S HN 1.601 nan 8.310 nan 0.000 0.510 239 V N 1.723 121.768 119.914 0.218 0.000 2.841 239 V HA 0.794 4.915 4.120 0.002 0.000 0.310 239 V C -1.224 174.895 176.094 0.041 0.000 1.090 239 V CA -0.677 61.596 62.300 -0.044 0.000 0.930 239 V CB 1.802 33.197 31.823 -0.713 0.000 1.014 239 V HN 0.841 nan 8.190 nan 0.000 0.425 240 V N 2.542 122.424 119.914 -0.054 0.000 2.547 240 V HA 0.743 4.864 4.120 0.002 0.000 0.299 240 V C -0.552 175.482 176.094 -0.100 0.000 1.040 240 V CA -0.420 61.854 62.300 -0.042 0.000 0.913 240 V CB 1.687 33.492 31.823 -0.029 0.000 0.992 240 V HN 0.953 nan 8.190 nan 0.000 0.449 241 D N 3.304 123.675 120.400 -0.048 0.000 2.434 241 D HA 0.400 5.041 4.640 0.002 0.000 0.275 241 D C -0.759 175.544 176.300 0.005 0.000 1.172 241 D CA -0.344 53.627 54.000 -0.049 0.000 0.916 241 D CB 1.027 41.798 40.800 -0.049 0.000 1.041 241 D HN 0.656 nan 8.370 nan 0.000 0.501 242 L N 3.635 124.891 121.223 0.054 0.000 2.331 242 L HA 0.462 4.803 4.340 0.002 0.000 0.278 242 L C -0.836 176.076 176.870 0.070 0.000 1.106 242 L CA -0.170 54.728 54.840 0.096 0.000 0.824 242 L CB 1.439 43.642 42.059 0.239 0.000 1.142 242 L HN 0.227 nan 8.230 nan 0.000 0.443 243 V N 6.379 126.321 119.914 0.048 0.000 2.383 243 V HA 0.264 4.385 4.120 0.002 0.000 0.261 243 V C -0.449 175.665 176.094 0.033 0.000 0.987 243 V CA -0.627 61.695 62.300 0.037 0.000 0.853 243 V CB 0.982 32.817 31.823 0.020 0.000 1.095 243 V HN 0.585 nan 8.190 nan 0.000 0.461 244 V N 1.048 120.990 119.914 0.046 0.000 2.370 244 V HA 0.639 4.760 4.120 0.002 0.000 0.283 244 V C 0.051 176.162 176.094 0.028 0.000 1.023 244 V CA -0.842 61.477 62.300 0.033 0.000 0.857 244 V CB 1.561 33.406 31.823 0.035 0.000 0.985 244 V HN 0.794 nan 8.190 nan 0.000 0.443 245 N N 4.263 122.973 118.700 0.018 0.000 2.401 245 N HA 0.334 5.075 4.740 0.002 0.000 0.255 245 N C -0.499 175.018 175.510 0.011 0.000 1.110 245 N CA -0.414 52.644 53.050 0.014 0.000 0.949 245 N CB 0.947 39.439 38.487 0.009 0.000 1.110 245 N HN 0.770 nan 8.380 nan 0.000 0.490 246 I N 0.569 121.146 120.570 0.012 0.000 3.292 246 I HA -0.097 4.074 4.170 0.002 0.000 0.279 246 I C 1.243 177.361 176.117 0.002 0.000 1.268 246 I CA 0.488 61.792 61.300 0.007 0.000 1.342 246 I CB 0.492 38.494 38.000 0.003 0.000 1.366 246 I HN 0.775 nan 8.210 nan 0.000 0.615 247 E N 3.913 124.113 120.200 -0.000 0.000 2.394 247 E HA 0.036 4.387 4.350 0.002 0.000 0.191 247 E C 1.372 177.970 176.600 -0.004 0.000 1.044 247 E CA -0.084 56.315 56.400 -0.002 0.000 0.939 247 E CB 0.295 29.994 29.700 -0.002 0.000 1.089 247 E HN 0.624 nan 8.360 nan 0.000 0.456 248 V N 0.591 120.500 119.914 -0.008 0.000 2.266 248 V HA -0.146 3.975 4.120 0.002 0.000 0.234 248 V C 1.083 177.174 176.094 -0.006 0.000 1.008 248 V CA 2.411 64.707 62.300 -0.007 0.000 0.999 248 V CB -0.134 31.684 31.823 -0.008 0.000 0.650 248 V HN 0.454 nan 8.190 nan 0.000 0.477 249 G N -0.189 108.606 108.800 -0.007 0.000 4.152 249 G HA2 0.317 4.278 3.960 0.002 0.000 0.232 249 G HA3 0.317 4.278 3.960 0.002 0.000 0.232 249 G C -0.489 174.407 174.900 -0.008 0.000 3.663 249 G CA 0.004 45.100 45.100 -0.006 0.000 0.661 249 G HN 1.341 nan 8.290 nan 0.000 0.251 250 V N -1.220 118.687 119.914 -0.012 0.000 3.484 250 V HA 0.636 4.757 4.120 0.002 0.000 0.304 250 V C 0.832 176.918 176.094 -0.013 0.000 1.116 250 V CA 0.511 62.801 62.300 -0.017 0.000 1.187 250 V CB 0.235 32.041 31.823 -0.028 0.000 1.062 250 V HN 0.332 nan 8.190 nan 0.000 0.489 251 T N 1.091 115.637 114.554 -0.013 0.000 2.849 251 T HA 0.664 5.016 4.350 0.002 0.000 0.276 251 T C 1.229 175.924 174.700 -0.009 0.000 0.971 251 T CA 0.049 62.144 62.100 -0.008 0.000 0.949 251 T CB 1.404 70.269 68.868 -0.005 0.000 1.093 251 T HN 1.182 nan 8.240 nan 0.000 0.545 252 A N 0.896 123.716 122.820 -0.000 0.000 1.848 252 A HA -0.083 4.238 4.320 0.002 0.000 0.211 252 A C 2.009 179.596 177.584 0.005 0.000 1.225 252 A CA 0.985 53.026 52.037 0.006 0.000 0.637 252 A CB -1.001 18.007 19.000 0.013 0.000 0.867 252 A HN 0.830 nan 8.150 nan 0.000 0.463 253 E N 0.755 120.961 120.200 0.010 0.000 2.413 253 E HA -0.238 4.113 4.350 0.002 0.000 0.206 253 E C 1.380 177.979 176.600 -0.001 0.000 1.047 253 E CA 1.473 57.880 56.400 0.013 0.000 0.859 253 E CB -0.435 29.273 29.700 0.014 0.000 0.771 253 E HN 0.843 nan 8.360 nan 0.000 0.527 254 D N -0.404 119.985 120.400 -0.018 0.000 2.216 254 D HA -0.062 4.579 4.640 0.002 0.000 0.208 254 D C 2.087 178.338 176.300 -0.082 0.000 0.960 254 D CA 0.264 54.241 54.000 -0.037 0.000 0.861 254 D CB -0.596 40.184 40.800 -0.034 0.000 0.985 254 D HN 0.040 nan 8.370 nan 0.000 0.493 255 V N 1.986 121.843 119.914 -0.095 0.000 2.250 255 V HA -0.350 3.771 4.120 0.002 0.000 0.250 255 V C 2.123 178.031 176.094 -0.309 0.000 1.060 255 V CA 2.285 64.465 62.300 -0.199 0.000 1.030 255 V CB -1.012 30.741 31.823 -0.116 0.000 0.643 255 V HN 0.089 nan 8.190 nan 0.000 0.445 256 N N 0.791 119.446 118.700 -0.075 0.000 2.011 256 N HA -0.207 4.534 4.740 0.002 0.000 0.199 256 N C 1.689 177.217 175.510 0.031 0.000 1.047 256 N CA 1.846 54.958 53.050 0.103 0.000 0.863 256 N CB -0.733 37.824 38.487 0.116 0.000 1.056 256 N HN 0.437 nan 8.380 nan 0.000 0.427 257 N N 0.424 119.120 118.700 -0.005 0.000 2.182 257 N HA -0.222 4.520 4.740 0.002 0.000 0.192 257 N C 1.485 176.978 175.510 -0.028 0.000 1.007 257 N CA 1.379 54.428 53.050 -0.002 0.000 0.873 257 N CB -0.337 38.142 38.487 -0.013 0.000 0.998 257 N HN 0.345 nan 8.380 nan 0.000 0.436 258 A N 0.776 123.514 122.820 -0.137 0.000 1.858 258 A HA -0.132 4.189 4.320 0.002 0.000 0.216 258 A C 1.962 179.509 177.584 -0.062 0.000 1.190 258 A CA 1.148 53.087 52.037 -0.164 0.000 0.617 258 A CB -0.834 17.970 19.000 -0.328 0.000 0.827 258 A HN 0.145 nan 8.150 nan 0.000 0.443 259 F N -0.068 119.903 119.950 0.034 0.000 2.010 259 F HA -0.164 4.364 4.527 0.001 0.000 0.296 259 F C 2.504 178.327 175.800 0.039 0.000 1.146 259 F CA 1.686 59.711 58.000 0.041 0.000 1.181 259 F CB -1.133 37.876 39.000 0.014 0.000 0.965 259 F HN 0.109 nan 8.300 nan 0.000 0.480 260 R N 0.185 120.830 120.500 0.243 0.000 2.178 260 R HA -0.275 4.066 4.340 0.002 0.000 0.257 260 R C 2.165 178.530 176.300 0.108 0.000 1.163 260 R CA 2.154 58.337 56.100 0.139 0.000 0.981 260 R CB -0.530 29.828 30.300 0.096 0.000 0.878 260 R HN 0.310 nan 8.270 nan 0.000 0.454 261 K N 0.215 120.668 120.400 0.088 0.000 1.991 261 K HA -0.041 4.280 4.320 0.002 0.000 0.207 261 K C 2.006 178.656 176.600 0.083 0.000 1.045 261 K CA 1.268 57.595 56.287 0.066 0.000 0.937 261 K CB -0.101 32.421 32.500 0.036 0.000 0.720 261 K HN 0.183 nan 8.250 nan 0.000 0.438 262 A N 0.461 123.342 122.820 0.102 0.000 2.172 262 A HA 0.019 4.340 4.320 0.002 0.000 0.216 262 A C 2.014 179.683 177.584 0.141 0.000 1.154 262 A CA 1.467 53.574 52.037 0.116 0.000 0.701 262 A CB -0.490 18.591 19.000 0.136 0.000 0.789 262 A HN 0.474 nan 8.150 nan 0.000 0.465 263 A N -0.285 122.629 122.820 0.155 0.000 1.874 263 A HA 0.377 4.698 4.320 0.002 0.000 0.214 263 A C 2.200 179.874 177.584 0.150 0.000 1.189 263 A CA 1.338 53.473 52.037 0.164 0.000 0.615 263 A CB -0.670 18.424 19.000 0.157 0.000 0.830 263 A HN 1.002 nan 8.150 nan 0.000 0.443 264 A N -0.927 121.965 122.820 0.120 0.000 2.278 264 A HA 0.487 4.808 4.320 0.002 0.000 0.212 264 A C 1.564 179.199 177.584 0.085 0.000 1.213 264 A CA 1.031 53.132 52.037 0.106 0.000 0.840 264 A CB -0.568 18.485 19.000 0.088 0.000 0.866 264 A HN 0.602 nan 8.150 nan 0.000 0.489 265 G N 0.082 108.933 108.800 0.084 0.000 2.601 265 G HA2 0.319 4.280 3.960 0.002 0.000 0.214 265 G HA3 0.319 4.280 3.960 0.002 0.000 0.214 265 G C -1.028 173.910 174.900 0.064 0.000 2.067 265 G CA 0.247 45.387 45.100 0.066 0.000 0.774 265 G HN 0.252 nan 8.290 nan 0.000 0.729 266 P HA 0.187 nan 4.420 nan 0.000 0.224 266 P C 1.099 178.439 177.300 0.068 0.000 1.157 266 P CA 0.652 63.787 63.100 0.059 0.000 0.799 266 P CB 0.167 31.901 31.700 0.057 0.000 0.809 267 L N -0.633 120.645 121.223 0.091 0.000 2.928 267 L HA 0.213 4.554 4.340 0.002 0.000 0.246 267 L C 0.822 177.765 176.870 0.121 0.000 1.239 267 L CA -0.350 54.554 54.840 0.106 0.000 1.035 267 L CB -0.265 41.876 42.059 0.137 0.000 1.360 267 L HN -0.096 nan 8.230 nan 0.000 0.529 268 K N 1.653 122.111 120.400 0.097 0.000 2.165 268 K HA 0.235 4.556 4.320 0.002 0.000 0.270 268 K C 0.932 177.554 176.600 0.036 0.000 1.091 268 K CA 0.853 57.200 56.287 0.100 0.000 1.019 268 K CB -0.098 32.447 32.500 0.075 0.000 1.101 268 K HN 0.374 nan 8.250 nan 0.000 0.397 269 G N 1.764 110.568 108.800 0.007 0.000 2.551 269 G HA2 -0.200 3.761 3.960 0.002 0.000 0.186 269 G HA3 -0.200 3.761 3.960 0.002 0.000 0.186 269 G C 0.410 175.219 174.900 -0.152 0.000 1.002 269 G CA 0.021 45.003 45.100 -0.196 0.000 0.723 269 G HN 0.411 nan 8.290 nan 0.000 0.481 270 V N 0.071 120.018 119.914 0.054 0.000 2.840 270 V HA 0.542 4.663 4.120 0.002 0.000 0.234 270 V C 1.140 177.400 176.094 0.277 0.000 1.159 270 V CA 1.191 63.565 62.300 0.123 0.000 1.194 270 V CB 0.094 31.975 31.823 0.097 0.000 0.971 270 V HN 0.294 nan 8.190 nan 0.000 0.494 271 L N 0.800 122.190 121.223 0.278 0.000 2.400 271 L HA 0.713 5.054 4.340 0.002 0.000 0.264 271 L C -0.861 176.190 176.870 0.303 0.000 1.061 271 L CA 0.234 55.225 54.840 0.253 0.000 0.799 271 L CB 1.560 43.727 42.059 0.180 0.000 1.240 271 L HN 0.510 nan 8.230 nan 0.000 0.461 272 D N 0.187 120.626 120.400 0.065 0.000 2.766 272 D HA 0.411 5.052 4.640 0.002 0.000 0.244 272 D C -2.094 174.112 176.300 -0.158 0.000 1.198 272 D CA -0.342 53.588 54.000 -0.116 0.000 0.739 272 D CB 1.276 41.652 40.800 -0.706 0.000 1.379 272 D HN 0.310 nan 8.370 nan 0.000 0.437 273 V N 1.792 121.640 119.914 -0.110 0.000 2.483 273 V HA 0.453 4.574 4.120 0.002 0.000 0.297 273 V C -0.363 175.704 176.094 -0.045 0.000 1.027 273 V CA -0.920 61.336 62.300 -0.072 0.000 0.855 273 V CB 1.499 33.324 31.823 0.002 0.000 0.995 273 V HN 0.831 nan 8.190 nan 0.000 0.424 274 C N 4.675 123.971 119.300 -0.006 0.000 2.251 274 C HA 0.415 4.876 4.460 0.002 0.000 0.323 274 C C 1.330 176.360 174.990 0.066 0.000 1.241 274 C CA -0.422 58.622 59.018 0.043 0.000 1.601 274 C CB -0.373 27.450 27.740 0.138 0.000 2.251 274 C HN 0.964 nan 8.230 nan 0.000 0.488 275 D N 3.426 123.851 120.400 0.041 0.000 2.289 275 D HA 0.042 4.683 4.640 0.002 0.000 0.207 275 D C 0.564 176.889 176.300 0.042 0.000 0.966 275 D CA 0.943 54.968 54.000 0.042 0.000 0.868 275 D CB 0.243 41.060 40.800 0.029 0.000 0.943 275 D HN 0.633 nan 8.370 nan 0.000 0.514 276 I N 4.307 124.895 120.570 0.029 0.000 2.452 276 I HA 0.058 4.229 4.170 0.002 0.000 0.287 276 I C -1.991 174.139 176.117 0.022 0.000 1.079 276 I CA -1.606 59.700 61.300 0.011 0.000 1.387 276 I CB 0.625 38.613 38.000 -0.020 0.000 1.404 276 I HN -0.280 nan 8.210 nan 0.000 0.522 277 P HA 0.143 nan 4.420 nan 0.000 0.263 277 P C -0.755 176.540 177.300 -0.008 0.000 1.247 277 P CA 0.444 63.571 63.100 0.044 0.000 0.876 277 P CB 0.504 32.227 31.700 0.038 0.000 0.928 278 L N 3.564 124.771 121.223 -0.028 0.000 2.242 278 L HA 0.730 5.071 4.340 0.002 0.000 0.261 278 L C 0.520 177.294 176.870 -0.160 0.000 1.052 278 L CA -1.278 53.453 54.840 -0.182 0.000 0.972 278 L CB 1.211 43.013 42.059 -0.430 0.000 1.562 278 L HN 0.128 nan 8.230 nan 0.000 0.509 279 V N -3.808 115.906 119.914 -0.333 0.000 3.159 279 V HA 0.398 4.519 4.120 0.002 0.000 0.308 279 V C 0.712 176.482 176.094 -0.540 0.000 1.190 279 V CA -0.168 61.962 62.300 -0.284 0.000 1.037 279 V CB 1.112 32.854 31.823 -0.134 0.000 1.060 279 V HN 0.864 nan 8.190 nan 0.000 0.437 280 S N 1.041 116.419 115.700 -0.537 0.000 2.427 280 S HA -0.299 4.172 4.470 0.002 0.000 0.261 280 S C 1.662 176.087 174.600 -0.292 0.000 1.091 280 S CA 2.165 60.105 58.200 -0.434 0.000 1.251 280 S CB -1.290 61.848 63.200 -0.103 0.000 1.160 280 S HN 1.178 nan 8.310 nan 0.000 0.436 281 V N 3.205 122.978 119.914 -0.235 0.000 2.736 281 V HA -0.211 3.910 4.120 0.002 0.000 0.262 281 V C 1.867 177.786 176.094 -0.293 0.000 1.114 281 V CA 2.241 64.415 62.300 -0.211 0.000 1.133 281 V CB -0.961 30.762 31.823 -0.167 0.000 0.703 281 V HN 0.526 nan 8.190 nan 0.000 0.495 282 D N -1.138 118.964 120.400 -0.497 0.000 2.349 282 D HA 0.016 4.657 4.640 0.002 0.000 0.224 282 D C 1.246 177.101 176.300 -0.741 0.000 1.029 282 D CA 0.631 54.248 54.000 -0.638 0.000 0.879 282 D CB 0.148 40.464 40.800 -0.807 0.000 0.906 282 D HN 0.523 nan 8.370 nan 0.000 0.528 283 F N 0.663 120.457 119.950 -0.258 0.000 2.678 283 F HA 0.176 4.704 4.527 0.002 0.000 0.305 283 F C 1.108 176.849 175.800 -0.097 0.000 1.090 283 F CA -0.487 57.413 58.000 -0.168 0.000 1.272 283 F CB 0.200 39.084 39.000 -0.193 0.000 1.060 283 F HN -0.392 nan 8.300 nan 0.000 0.576 284 R N -0.351 120.132 120.500 -0.028 0.000 2.697 284 R HA -0.044 4.297 4.340 0.002 0.000 0.265 284 R C 0.767 177.005 176.300 -0.104 0.000 1.009 284 R CA 0.292 56.353 56.100 -0.064 0.000 1.099 284 R CB -0.268 29.957 30.300 -0.126 0.000 0.965 284 R HN 0.282 nan 8.270 nan 0.000 0.428 285 C N 1.403 120.575 119.300 -0.214 0.000 4.028 285 C HA -0.148 4.313 4.460 0.002 0.000 0.300 285 C C 0.910 175.832 174.990 -0.114 0.000 1.399 285 C CA 0.934 59.619 59.018 -0.555 0.000 2.051 285 C CB -2.397 24.904 27.740 -0.731 0.000 1.318 285 C HN 0.711 nan 8.230 nan 0.000 0.696 286 S N -0.418 115.417 115.700 0.225 0.000 2.422 286 S HA 0.385 4.856 4.470 0.002 0.000 0.308 286 S C 0.761 175.661 174.600 0.501 0.000 1.097 286 S CA -0.454 57.976 58.200 0.383 0.000 1.099 286 S CB 0.613 64.060 63.200 0.411 0.000 0.976 286 S HN 0.429 nan 8.310 nan 0.000 0.471 287 D N 3.362 124.011 120.400 0.416 0.000 2.350 287 D HA 0.076 4.717 4.640 0.002 0.000 0.216 287 D C -0.281 176.042 176.300 0.039 0.000 0.968 287 D CA 0.827 54.945 54.000 0.198 0.000 0.894 287 D CB -0.090 40.717 40.800 0.011 0.000 0.909 287 D HN 0.524 nan 8.370 nan 0.000 0.520 288 F N 0.260 120.313 119.950 0.171 0.000 2.427 288 F HA 0.171 4.700 4.527 0.002 0.000 0.352 288 F C 1.748 177.637 175.800 0.148 0.000 1.100 288 F CA -0.461 57.620 58.000 0.134 0.000 1.191 288 F CB 1.235 40.308 39.000 0.122 0.000 1.128 288 F HN -0.275 nan 8.300 nan 0.000 0.533 289 S N 0.648 116.504 115.700 0.260 0.000 2.507 289 S HA -0.057 4.414 4.470 0.002 0.000 0.235 289 S C 0.489 175.230 174.600 0.234 0.000 0.988 289 S CA 0.753 59.085 58.200 0.220 0.000 0.944 289 S CB -0.127 63.158 63.200 0.143 0.000 0.762 289 S HN 0.545 nan 8.310 nan 0.000 0.526 290 S N -0.265 115.581 115.700 0.243 0.000 2.560 290 S HA 0.451 4.922 4.470 0.002 0.000 0.283 290 S C -1.441 173.199 174.600 0.067 0.000 1.141 290 S CA -0.624 57.668 58.200 0.154 0.000 0.902 290 S CB 1.563 64.853 63.200 0.150 0.000 1.104 290 S HN 0.057 nan 8.310 nan 0.000 0.454 291 T N 4.190 118.713 114.554 -0.051 0.000 2.881 291 T HA 0.547 4.898 4.350 0.002 0.000 0.291 291 T C -0.856 173.697 174.700 -0.245 0.000 0.990 291 T CA -0.382 61.626 62.100 -0.153 0.000 0.976 291 T CB 0.689 69.462 68.868 -0.158 0.000 0.970 291 T HN 0.432 nan 8.240 nan 0.000 0.438 292 I N 2.390 122.768 120.570 -0.320 0.000 2.396 292 I HA 0.268 4.439 4.170 0.002 0.000 0.292 292 I C 0.617 176.638 176.117 -0.160 0.000 0.999 292 I CA -0.547 60.511 61.300 -0.402 0.000 1.310 292 I CB 0.712 38.336 38.000 -0.627 0.000 1.404 292 I HN 0.514 nan 8.210 nan 0.000 0.496 293 D N 4.421 124.742 120.400 -0.131 0.000 2.422 293 D HA 0.118 4.759 4.640 0.002 0.000 0.227 293 D C 0.867 177.169 176.300 0.004 0.000 1.190 293 D CA 0.197 54.225 54.000 0.048 0.000 0.905 293 D CB 0.845 41.703 40.800 0.097 0.000 1.034 293 D HN 0.611 nan 8.370 nan 0.000 0.507 294 S N 2.028 117.745 115.700 0.028 0.000 2.414 294 S HA -0.296 4.175 4.470 0.002 0.000 0.238 294 S C 2.038 176.659 174.600 0.035 0.000 1.055 294 S CA 2.009 60.230 58.200 0.036 0.000 1.174 294 S CB -0.518 62.709 63.200 0.046 0.000 1.087 294 S HN 0.694 nan 8.310 nan 0.000 0.428 295 S N 1.569 117.296 115.700 0.044 0.000 2.488 295 S HA -0.015 4.456 4.470 0.002 0.000 0.246 295 S C 1.510 176.128 174.600 0.031 0.000 0.992 295 S CA 0.925 59.149 58.200 0.040 0.000 0.963 295 S CB -0.561 62.668 63.200 0.048 0.000 0.754 295 S HN 0.402 nan 8.310 nan 0.000 0.519 296 L N 0.698 121.932 121.223 0.019 0.000 2.408 296 L HA 0.114 4.455 4.340 0.002 0.000 0.215 296 L C 0.813 177.674 176.870 -0.016 0.000 1.081 296 L CA 0.211 55.049 54.840 -0.004 0.000 0.840 296 L CB -0.499 41.540 42.059 -0.033 0.000 1.002 296 L HN 0.212 nan 8.230 nan 0.000 0.468 297 T N 2.641 117.189 114.554 -0.010 0.000 2.937 297 T HA 0.253 4.604 4.350 0.002 0.000 0.316 297 T C -0.099 174.611 174.700 0.016 0.000 1.079 297 T CA 0.352 62.457 62.100 0.008 0.000 1.131 297 T CB 0.390 69.289 68.868 0.052 0.000 1.000 297 T HN 0.222 nan 8.240 nan 0.000 0.549 298 M N -0.062 119.549 119.600 0.018 0.000 2.342 298 M HA 0.464 4.946 4.480 0.002 0.000 0.260 298 M C -1.790 174.519 176.300 0.016 0.000 1.023 298 M CA -1.006 54.303 55.300 0.015 0.000 0.919 298 M CB 0.741 33.346 32.600 0.010 0.000 2.048 298 M HN 0.190 nan 8.290 nan 0.000 0.479 299 V N 4.212 124.134 119.914 0.014 0.000 2.546 299 V HA 0.323 4.444 4.120 0.002 0.000 0.284 299 V C 0.534 176.633 176.094 0.009 0.000 1.050 299 V CA -0.338 61.969 62.300 0.012 0.000 0.981 299 V CB 1.510 33.337 31.823 0.007 0.000 0.990 299 V HN 1.061 nan 8.190 nan 0.000 0.474 300 M N 4.090 123.696 119.600 0.009 0.000 2.422 300 M HA 0.397 4.878 4.480 0.002 0.000 0.219 300 M C 1.564 177.867 176.300 0.005 0.000 1.251 300 M CA 1.711 57.016 55.300 0.007 0.000 1.236 300 M CB -0.223 32.382 32.600 0.007 0.000 1.113 300 M HN 0.643 nan 8.290 nan 0.000 0.478 301 G N -0.862 107.941 108.800 0.005 0.000 3.882 301 G HA2 0.429 4.390 3.960 0.002 0.000 0.283 301 G HA3 0.429 4.390 3.960 0.002 0.000 0.283 301 G C 0.840 175.742 174.900 0.003 0.000 1.283 301 G CA 0.196 45.299 45.100 0.004 0.000 1.402 301 G HN 1.019 nan 8.290 nan 0.000 0.618 302 G N 1.382 110.184 108.800 0.003 0.000 2.855 302 G HA2 -0.446 3.515 3.960 0.002 0.000 0.231 302 G HA3 -0.446 3.515 3.960 0.002 0.000 0.231 302 G C 1.314 176.215 174.900 0.001 0.000 1.242 302 G CA 1.143 46.243 45.100 0.001 0.000 0.789 302 G HN 0.656 nan 8.290 nan 0.000 0.517 303 D N 0.261 120.663 120.400 0.002 0.000 2.262 303 D HA 0.140 4.781 4.640 0.002 0.000 0.212 303 D C 1.691 177.995 176.300 0.007 0.000 0.964 303 D CA 0.472 54.474 54.000 0.003 0.000 0.875 303 D CB -0.185 40.617 40.800 0.003 0.000 0.996 303 D HN 0.512 nan 8.370 nan 0.000 0.497 304 M N 2.397 122.002 119.600 0.008 0.000 2.156 304 M HA 0.235 4.716 4.480 0.002 0.000 0.345 304 M C -1.261 175.049 176.300 0.017 0.000 1.398 304 M CA -0.225 55.083 55.300 0.013 0.000 1.148 304 M CB 0.954 33.560 32.600 0.011 0.000 1.663 304 M HN -0.285 nan 8.290 nan 0.000 0.464 305 V N 5.739 125.668 119.914 0.026 0.000 2.612 305 V HA 0.517 4.638 4.120 0.002 0.000 0.301 305 V C -0.196 175.926 176.094 0.047 0.000 1.046 305 V CA -0.730 61.592 62.300 0.036 0.000 0.946 305 V CB 1.874 33.725 31.823 0.047 0.000 1.003 305 V HN 0.720 nan 8.190 nan 0.000 0.459 306 K N 2.869 123.296 120.400 0.045 0.000 2.471 306 K HA 0.734 5.055 4.320 0.002 0.000 0.252 306 K C -1.925 174.691 176.600 0.028 0.000 0.938 306 K CA -0.332 55.976 56.287 0.035 0.000 0.796 306 K CB 2.211 34.719 32.500 0.013 0.000 1.161 306 K HN 0.495 nan 8.250 nan 0.000 0.425 307 V N 2.904 122.828 119.914 0.017 0.000 3.001 307 V HA 0.569 4.690 4.120 0.002 0.000 0.314 307 V C -0.856 175.126 176.094 -0.185 0.000 1.099 307 V CA -0.903 61.348 62.300 -0.082 0.000 0.989 307 V CB 2.276 34.041 31.823 -0.097 0.000 1.040 307 V HN 0.518 nan 8.190 nan 0.000 0.434 308 V N 1.824 121.544 119.914 -0.323 0.000 2.623 308 V HA 0.861 4.982 4.120 0.002 0.000 0.304 308 V C -0.146 175.605 176.094 -0.572 0.000 1.054 308 V CA -0.339 61.725 62.300 -0.394 0.000 0.882 308 V CB 1.698 33.310 31.823 -0.352 0.000 1.002 308 V HN 1.089 nan 8.190 nan 0.000 0.424 309 A N 4.058 126.529 122.820 -0.583 0.000 2.380 309 A HA 0.906 5.227 4.320 0.002 0.000 0.315 309 A C -1.659 175.654 177.584 -0.452 0.000 1.101 309 A CA -0.600 51.108 52.037 -0.550 0.000 0.771 309 A CB 1.212 19.912 19.000 -0.501 0.000 1.287 309 A HN 0.816 nan 8.150 nan 0.000 0.436 310 W N 1.174 122.304 121.300 -0.285 0.000 2.478 310 W HA 0.599 5.260 4.660 0.002 0.000 0.318 310 W C -0.921 175.536 176.519 -0.103 0.000 1.062 310 W CA -0.180 56.937 57.345 -0.379 0.000 1.210 310 W CB 1.686 30.333 29.460 -1.355 0.000 1.325 310 W HN 0.702 nan 8.180 nan 0.000 0.496 311 Y N 0.619 120.991 120.300 0.119 0.000 2.442 311 Y HA 0.306 4.857 4.550 0.001 0.000 0.330 311 Y C -1.075 174.944 175.900 0.198 0.000 1.100 311 Y CA -2.518 55.669 58.100 0.145 0.000 1.034 311 Y CB 0.746 39.293 38.460 0.145 0.000 1.285 311 Y HN 0.323 nan 8.280 nan 0.000 0.440 312 D N 4.025 124.526 120.400 0.168 0.000 2.336 312 D HA 0.049 4.690 4.640 0.002 0.000 0.249 312 D C 0.515 176.876 176.300 0.101 0.000 1.213 312 D CA 0.066 54.125 54.000 0.099 0.000 0.870 312 D CB 0.752 41.690 40.800 0.230 0.000 1.076 312 D HN 0.847 nan 8.370 nan 0.000 0.483 313 N N 4.158 122.820 118.700 -0.063 0.000 2.223 313 N HA -0.170 4.571 4.740 0.002 0.000 0.185 313 N C 0.859 176.461 175.510 0.154 0.000 1.016 313 N CA 0.915 54.004 53.050 0.065 0.000 0.863 313 N CB 0.124 38.635 38.487 0.041 0.000 0.983 313 N HN 0.575 nan 8.380 nan 0.000 0.429 314 E N 0.472 120.753 120.200 0.134 0.000 2.021 314 E HA -0.075 4.276 4.350 0.002 0.000 0.191 314 E C 1.746 178.501 176.600 0.258 0.000 0.971 314 E CA 0.154 56.660 56.400 0.176 0.000 0.825 314 E CB -0.410 29.370 29.700 0.134 0.000 0.788 314 E HN 0.354 nan 8.360 nan 0.000 0.460 315 W N 1.982 123.324 121.300 0.070 0.000 2.329 315 W HA -0.209 4.452 4.660 0.001 0.000 0.324 315 W C 2.248 178.830 176.519 0.105 0.000 1.222 315 W CA 2.198 59.584 57.345 0.068 0.000 1.270 315 W CB -0.714 28.773 29.460 0.046 0.000 1.167 315 W HN 0.162 nan 8.180 nan 0.000 0.467 316 G N -0.114 108.863 108.800 0.296 0.000 2.631 316 G HA2 -0.442 3.519 3.960 0.002 0.000 0.219 316 G HA3 -0.442 3.519 3.960 0.002 0.000 0.219 316 G C 1.272 176.232 174.900 0.101 0.000 1.214 316 G CA 1.700 46.918 45.100 0.197 0.000 0.785 316 G HN 0.447 nan 8.290 nan 0.000 0.596 317 Y N 1.795 122.144 120.300 0.083 0.000 2.081 317 Y HA -0.213 4.339 4.550 0.002 0.000 0.280 317 Y C 3.264 179.162 175.900 -0.003 0.000 1.163 317 Y CA 2.132 60.270 58.100 0.064 0.000 1.135 317 Y CB -0.579 37.943 38.460 0.103 0.000 0.970 317 Y HN 0.235 nan 8.280 nan 0.000 0.498 318 S N -0.054 115.654 115.700 0.013 0.000 2.387 318 S HA -0.251 4.220 4.470 0.002 0.000 0.230 318 S C 1.872 176.293 174.600 -0.299 0.000 1.035 318 S CA 1.393 59.529 58.200 -0.108 0.000 1.014 318 S CB -0.294 62.833 63.200 -0.122 0.000 0.836 318 S HN 0.528 nan 8.310 nan 0.000 0.466 319 Q N 0.479 120.031 119.800 -0.413 0.000 2.119 319 Q HA 0.049 4.390 4.340 0.002 0.000 0.201 319 Q C 2.326 178.163 176.000 -0.273 0.000 0.972 319 Q CA 0.898 56.442 55.803 -0.431 0.000 0.847 319 Q CB -0.187 28.287 28.738 -0.441 0.000 0.903 319 Q HN 0.353 nan 8.270 nan 0.000 0.433 320 R N -0.069 120.292 120.500 -0.233 0.000 2.066 320 R HA -0.035 4.306 4.340 0.002 0.000 0.232 320 R C 2.319 178.490 176.300 -0.215 0.000 1.131 320 R CA 0.673 56.654 56.100 -0.199 0.000 0.955 320 R CB -1.035 29.153 30.300 -0.186 0.000 0.851 320 R HN 0.119 nan 8.270 nan 0.000 0.432 321 V N 1.073 120.808 119.914 -0.298 0.000 2.660 321 V HA -0.173 3.948 4.120 0.002 0.000 0.257 321 V C 2.280 178.412 176.094 0.062 0.000 1.088 321 V CA 1.374 63.572 62.300 -0.171 0.000 1.106 321 V CB -0.342 31.381 31.823 -0.167 0.000 0.686 321 V HN 0.044 nan 8.190 nan 0.000 0.481 322 V N -0.529 119.364 119.914 -0.036 0.000 3.052 322 V HA -0.061 4.060 4.120 0.002 0.000 0.254 322 V C 1.874 177.906 176.094 -0.102 0.000 1.100 322 V CA 1.337 63.581 62.300 -0.094 0.000 1.112 322 V CB -0.196 31.384 31.823 -0.405 0.000 0.738 322 V HN 0.518 nan 8.190 nan 0.000 0.469 323 D N 0.154 120.484 120.400 -0.116 0.000 2.162 323 D HA -0.069 4.572 4.640 0.002 0.000 0.205 323 D C 1.810 178.057 176.300 -0.089 0.000 0.964 323 D CA 0.656 54.594 54.000 -0.102 0.000 0.847 323 D CB -0.121 40.617 40.800 -0.104 0.000 0.988 323 D HN 0.296 nan 8.370 nan 0.000 0.480 324 L N 0.249 121.414 121.223 -0.096 0.000 2.275 324 L HA 0.085 4.427 4.340 0.002 0.000 0.215 324 L C 1.728 178.521 176.870 -0.128 0.000 1.119 324 L CA 1.168 55.935 54.840 -0.120 0.000 0.790 324 L CB -0.382 41.610 42.059 -0.111 0.000 0.919 324 L HN -0.011 nan 8.230 nan 0.000 0.443 325 A N -1.839 120.944 122.820 -0.061 0.000 2.147 325 A HA -0.007 4.314 4.320 0.002 0.000 0.211 325 A C 1.833 179.392 177.584 -0.041 0.000 1.160 325 A CA 0.833 52.849 52.037 -0.035 0.000 0.781 325 A CB -0.345 18.700 19.000 0.075 0.000 0.842 325 A HN 0.408 nan 8.150 nan 0.000 0.475 326 D N -0.670 119.699 120.400 -0.052 0.000 2.194 326 D HA -0.044 4.597 4.640 0.002 0.000 0.204 326 D C 1.742 178.019 176.300 -0.038 0.000 0.964 326 D CA 0.515 54.482 54.000 -0.054 0.000 0.846 326 D CB 0.023 40.782 40.800 -0.068 0.000 0.962 326 D HN 0.290 nan 8.370 nan 0.000 0.490 327 L N 0.083 121.276 121.223 -0.050 0.000 1.961 327 L HA -0.143 4.199 4.340 0.002 0.000 0.209 327 L C 2.210 179.113 176.870 0.054 0.000 1.075 327 L CA 1.351 56.179 54.840 -0.020 0.000 0.749 327 L CB -0.797 41.213 42.059 -0.083 0.000 0.890 327 L HN -0.067 nan 8.230 nan 0.000 0.433 328 V N 0.471 120.380 119.914 -0.009 0.000 2.280 328 V HA -0.448 3.673 4.120 0.002 0.000 0.258 328 V C 2.717 178.989 176.094 0.295 0.000 1.081 328 V CA 2.200 64.598 62.300 0.163 0.000 1.070 328 V CB -1.721 30.137 31.823 0.060 0.000 0.666 328 V HN 0.666 nan 8.190 nan 0.000 0.450 329 A N -0.561 122.328 122.820 0.114 0.000 1.968 329 A HA -0.184 4.137 4.320 0.002 0.000 0.217 329 A C 2.002 179.643 177.584 0.094 0.000 1.169 329 A CA 1.831 53.891 52.037 0.038 0.000 0.638 329 A CB -0.715 18.226 19.000 -0.099 0.000 0.812 329 A HN 0.708 nan 8.150 nan 0.000 0.446 330 N N -0.844 117.907 118.700 0.085 0.000 2.494 330 N HA -0.017 4.724 4.740 0.002 0.000 0.182 330 N C 0.281 175.858 175.510 0.113 0.000 1.076 330 N CA 0.370 53.464 53.050 0.074 0.000 0.908 330 N CB 0.141 38.651 38.487 0.039 0.000 0.967 330 N HN 0.097 nan 8.380 nan 0.000 0.449 331 K N 0.217 120.724 120.400 0.178 0.000 3.010 331 K HA 0.093 4.414 4.320 0.002 0.000 0.211 331 K C -1.315 175.416 176.600 0.218 0.000 1.146 331 K CA -0.200 56.181 56.287 0.156 0.000 1.070 331 K CB 0.193 32.777 32.500 0.140 0.000 0.908 331 K HN 0.210 nan 8.250 nan 0.000 0.463 332 W N 2.496 123.811 121.300 0.025 0.000 2.632 332 W HA 0.335 4.996 4.660 0.002 0.000 0.328 332 W C -2.150 174.371 176.519 0.003 0.000 1.044 332 W CA -2.117 55.240 57.345 0.020 0.000 1.225 332 W CB 0.791 30.266 29.460 0.025 0.000 1.396 332 W HN 0.023 nan 8.180 nan 0.000 0.499 359 K N 3.105 123.390 120.400 -0.191 0.000 2.774 359 K HA 0.683 5.005 4.320 0.002 0.000 0.242 359 K C -0.009 176.371 176.600 -0.366 0.000 1.832 359 K CA 0.192 56.337 56.287 -0.236 0.000 1.017 359 K CB -0.750 31.640 32.500 -0.184 0.000 2.161 359 K HN 0.992 nan 8.250 nan 0.000 0.378 360 L N 2.748 123.703 121.223 -0.448 0.000 2.805 360 L HA -0.156 4.185 4.340 0.002 0.000 0.688 360 L C -0.955 175.578 176.870 -0.563 0.000 1.050 360 L CA 0.698 55.223 54.840 -0.525 0.000 1.362 360 L CB -1.623 40.132 42.059 -0.507 0.000 1.968 360 L HN 0.779 nan 8.230 nan 0.000 0.923 361 Y N 0.538 120.665 120.300 -0.289 0.000 3.929 361 Y HA -0.142 4.410 4.550 0.002 0.000 0.225 361 Y C 0.278 176.088 175.900 -0.150 0.000 1.200 361 Y CA 1.360 59.305 58.100 -0.259 0.000 1.791 361 Y CB -2.406 35.758 38.460 -0.494 0.000 1.561 361 Y HN 0.831 nan 8.280 nan 0.000 0.657 362 E N 0.000 120.157 120.200 -0.071 0.000 2.725 362 E HA 0.000 4.351 4.350 0.002 0.000 0.291 362 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 362 E CB 0.000 29.723 29.700 0.039 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440