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 1ahy_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.279 176.300 -0.034 0.000 1.140 5 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 5 M CB 0.000 32.337 32.600 -0.439 0.000 1.302 6 F N 0.643 120.593 119.950 -0.000 0.000 2.704 6 F HA 0.417 4.942 4.527 -0.004 0.000 0.304 6 F C 1.408 177.207 175.800 -0.001 0.000 1.094 6 F CA 0.157 58.157 58.000 -0.001 0.000 1.275 6 F CB -0.537 38.463 39.000 -0.000 0.000 1.073 6 F HN 0.109 nan 8.300 nan 0.000 0.586 7 E N 0.593 120.876 120.200 0.138 0.000 2.187 7 E HA -0.260 4.087 4.350 -0.004 0.000 0.199 7 E C 1.253 177.896 176.600 0.072 0.000 1.004 7 E CA 1.692 58.141 56.400 0.081 0.000 0.813 7 E CB -0.500 29.221 29.700 0.034 0.000 0.736 7 E HN 0.403 nan 8.360 nan 0.000 0.468 8 N N -0.559 118.189 118.700 0.080 0.000 2.236 8 N HA 0.151 4.888 4.740 -0.004 0.000 0.196 8 N C -0.416 175.127 175.510 0.054 0.000 1.114 8 N CA -0.235 52.849 53.050 0.056 0.000 0.859 8 N CB 0.404 38.918 38.487 0.045 0.000 0.982 8 N HN 0.031 nan 8.380 nan 0.000 0.493 9 I N 0.633 121.247 120.570 0.074 0.000 2.815 9 I HA -0.080 4.088 4.170 -0.004 0.000 0.291 9 I C 0.731 176.858 176.117 0.016 0.000 1.209 9 I CA 0.539 61.862 61.300 0.038 0.000 1.431 9 I CB 0.600 38.606 38.000 0.010 0.000 1.351 9 I HN -0.014 nan 8.210 nan 0.000 0.585 10 T N 5.073 119.629 114.554 0.003 0.000 2.907 10 T HA 0.497 4.844 4.350 -0.004 0.000 0.284 10 T C 0.030 174.721 174.700 -0.014 0.000 1.004 10 T CA -0.549 61.549 62.100 -0.003 0.000 1.063 10 T CB 1.083 69.948 68.868 -0.004 0.000 0.992 10 T HN 0.694 nan 8.240 nan 0.000 0.483 11 A N 2.617 125.430 122.820 -0.013 0.000 2.409 11 A HA 0.639 4.956 4.320 -0.004 0.000 0.267 11 A C 0.612 178.184 177.584 -0.021 0.000 1.127 11 A CA -0.525 51.501 52.037 -0.018 0.000 0.795 11 A CB -0.205 18.788 19.000 -0.012 0.000 1.061 11 A HN 1.030 nan 8.150 nan 0.000 0.502 12 A N 4.366 127.170 122.820 -0.027 0.000 2.371 12 A HA 0.621 4.939 4.320 -0.004 0.000 0.257 12 A C -1.653 175.916 177.584 -0.026 0.000 1.089 12 A CA -1.070 50.950 52.037 -0.029 0.000 0.794 12 A CB -0.483 18.495 19.000 -0.037 0.000 1.029 12 A HN 0.774 nan 8.150 nan 0.000 0.488 13 P HA 0.481 nan 4.420 nan 0.000 0.277 13 P C -0.273 177.010 177.300 -0.028 0.000 1.240 13 P CA -0.165 62.921 63.100 -0.024 0.000 0.798 13 P CB 0.995 32.679 31.700 -0.026 0.000 0.979 14 A N 1.407 124.214 122.820 -0.021 0.000 2.304 14 A HA 0.191 4.508 4.320 -0.004 0.000 0.271 14 A C 0.101 177.667 177.584 -0.030 0.000 1.091 14 A CA -0.442 51.583 52.037 -0.021 0.000 0.812 14 A CB -0.361 18.636 19.000 -0.006 0.000 1.056 14 A HN 0.641 nan 8.150 nan 0.000 0.489 15 D N 1.159 121.537 120.400 -0.036 0.000 2.487 15 D HA 0.164 4.802 4.640 -0.004 0.000 0.243 15 D C -1.320 174.958 176.300 -0.037 0.000 1.154 15 D CA -0.757 53.211 54.000 -0.054 0.000 0.876 15 D CB 0.791 41.557 40.800 -0.055 0.000 1.161 15 D HN 0.196 nan 8.370 nan 0.000 0.478 16 P HA -0.102 nan 4.420 nan 0.000 0.225 16 P C 0.748 178.038 177.300 -0.017 0.000 1.148 16 P CA 1.090 64.168 63.100 -0.036 0.000 0.779 16 P CB 0.302 31.968 31.700 -0.058 0.000 0.780 17 I N -2.208 118.346 120.570 -0.026 0.000 3.393 17 I HA -0.009 4.158 4.170 -0.004 0.000 0.250 17 I C 1.946 178.080 176.117 0.028 0.000 1.122 17 I CA 0.114 61.419 61.300 0.008 0.000 1.484 17 I CB -0.492 37.516 38.000 0.013 0.000 1.468 17 I HN -0.242 nan 8.210 nan 0.000 0.461 18 L N 1.215 122.446 121.223 0.014 0.000 2.265 18 L HA -0.052 4.286 4.340 -0.004 0.000 0.215 18 L C 2.312 179.198 176.870 0.026 0.000 1.117 18 L CA 1.678 56.530 54.840 0.020 0.000 0.782 18 L CB -0.921 41.142 42.059 0.007 0.000 0.914 18 L HN 0.256 nan 8.230 nan 0.000 0.441 19 G N -1.604 107.211 108.800 0.025 0.000 2.464 19 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.217 19 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.217 19 G C 1.542 176.489 174.900 0.079 0.000 1.138 19 G CA 0.141 45.265 45.100 0.039 0.000 0.793 19 G HN 0.250 nan 8.290 nan 0.000 0.539 20 L N 1.230 122.513 121.223 0.099 0.000 2.201 20 L HA 0.203 4.541 4.340 -0.004 0.000 0.212 20 L C 3.005 179.995 176.870 0.200 0.000 1.105 20 L CA 1.488 56.436 54.840 0.181 0.000 0.775 20 L CB -0.348 41.817 42.059 0.176 0.000 0.913 20 L HN 0.238 nan 8.230 nan 0.000 0.440 21 A N -1.443 121.443 122.820 0.109 0.000 2.015 21 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 21 A C 2.029 179.688 177.584 0.126 0.000 1.163 21 A CA 1.624 53.712 52.037 0.085 0.000 0.646 21 A CB -0.481 18.534 19.000 0.026 0.000 0.806 21 A HN 0.466 nan 8.150 nan 0.000 0.448 22 D N 0.056 120.520 120.400 0.107 0.000 2.103 22 D HA -0.086 4.552 4.640 -0.004 0.000 0.199 22 D C 2.000 178.369 176.300 0.116 0.000 0.978 22 D CA 1.095 55.150 54.000 0.092 0.000 0.829 22 D CB -0.116 40.721 40.800 0.062 0.000 0.981 22 D HN 0.413 nan 8.370 nan 0.000 0.464 23 L N 0.287 121.612 121.223 0.170 0.000 2.012 23 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 23 L C 2.523 179.506 176.870 0.189 0.000 1.073 23 L CA 0.900 55.871 54.840 0.218 0.000 0.748 23 L CB -0.538 41.727 42.059 0.342 0.000 0.891 23 L HN 0.003 nan 8.230 nan 0.000 0.431 24 F N 1.358 121.277 119.950 -0.052 0.000 2.043 24 F HA -0.257 4.268 4.527 -0.004 0.000 0.297 24 F C 2.346 178.012 175.800 -0.223 0.000 1.121 24 F CA 1.628 59.355 58.000 -0.456 0.000 1.199 24 F CB -0.219 38.498 39.000 -0.471 0.000 0.968 24 F HN -0.123 nan 8.300 nan 0.000 0.478 25 R N -0.257 120.285 120.500 0.071 0.000 2.389 25 R HA 0.106 4.443 4.340 -0.004 0.000 0.210 25 R C 0.965 177.236 176.300 -0.049 0.000 1.157 25 R CA 0.565 56.670 56.100 0.009 0.000 1.169 25 R CB -0.568 29.783 30.300 0.085 0.000 1.004 25 R HN 0.368 nan 8.270 nan 0.000 0.482 26 A N -0.020 122.750 122.820 -0.084 0.000 2.377 26 A HA 0.055 4.373 4.320 -0.004 0.000 0.209 26 A C -0.484 177.058 177.584 -0.069 0.000 1.359 26 A CA -0.490 51.518 52.037 -0.048 0.000 1.026 26 A CB 0.486 19.487 19.000 0.002 0.000 1.224 26 A HN 0.239 nan 8.150 nan 0.000 0.528 27 D N 0.884 121.209 120.400 -0.125 0.000 2.312 27 D HA 0.214 4.852 4.640 -0.004 0.000 0.252 27 D C -0.021 176.198 176.300 -0.136 0.000 1.150 27 D CA -0.333 53.608 54.000 -0.098 0.000 0.870 27 D CB 0.969 41.742 40.800 -0.045 0.000 1.153 27 D HN 0.057 nan 8.370 nan 0.000 0.457 28 E N 1.069 121.220 120.200 -0.082 0.000 2.494 28 E HA -0.010 4.337 4.350 -0.004 0.000 0.193 28 E C 0.261 176.818 176.600 -0.071 0.000 1.074 28 E CA -0.063 56.293 56.400 -0.074 0.000 0.867 28 E CB 0.181 29.853 29.700 -0.047 0.000 0.924 28 E HN 0.380 nan 8.360 nan 0.000 0.502 29 R N 1.380 121.833 120.500 -0.078 0.000 2.679 29 R HA 0.021 4.358 4.340 -0.004 0.000 0.268 29 R C -1.272 174.988 176.300 -0.067 0.000 1.044 29 R CA -0.885 55.181 56.100 -0.057 0.000 1.105 29 R CB -0.066 30.213 30.300 -0.034 0.000 0.989 29 R HN -0.037 nan 8.270 nan 0.000 0.447 30 P HA -0.086 nan 4.420 nan 0.000 0.213 30 P C 0.859 178.145 177.300 -0.023 0.000 1.170 30 P CA 1.219 64.301 63.100 -0.029 0.000 0.889 30 P CB 0.042 31.735 31.700 -0.012 0.000 0.782 31 G N 0.860 109.659 108.800 -0.002 0.000 3.591 31 G HA2 0.060 4.017 3.960 -0.004 0.000 0.282 31 G HA3 0.060 4.017 3.960 -0.004 0.000 0.282 31 G C 0.398 175.319 174.900 0.035 0.000 1.238 31 G CA -0.459 44.651 45.100 0.016 0.000 0.993 31 G HN 0.338 nan 8.290 nan 0.000 0.542 32 K N 0.227 120.624 120.400 -0.005 0.000 2.518 32 K HA 0.123 4.440 4.320 -0.004 0.000 0.276 32 K C -0.834 175.859 176.600 0.155 0.000 0.974 32 K CA 0.334 56.633 56.287 0.020 0.000 0.986 32 K CB 0.982 33.312 32.500 -0.284 0.000 0.901 32 K HN 0.080 nan 8.250 nan 0.000 0.497 33 I N 1.903 122.652 120.570 0.297 0.000 2.439 33 I HA 0.079 4.246 4.170 -0.004 0.000 0.285 33 I C -0.782 175.501 176.117 0.277 0.000 1.021 33 I CA -0.926 60.510 61.300 0.227 0.000 1.091 33 I CB 1.768 39.831 38.000 0.104 0.000 1.242 33 I HN 0.681 nan 8.210 nan 0.000 0.439 34 N N 7.469 126.150 118.700 -0.030 0.000 2.439 34 N HA 0.420 5.157 4.740 -0.004 0.000 0.249 34 N C -0.523 174.840 175.510 -0.244 0.000 1.003 34 N CA -0.280 52.524 53.050 -0.409 0.000 0.942 34 N CB 0.748 38.315 38.487 -1.534 0.000 1.115 34 N HN 0.593 nan 8.380 nan 0.000 0.505 35 L N 2.560 123.748 121.223 -0.059 0.000 3.110 35 L HA 0.469 4.806 4.340 -0.004 0.000 0.266 35 L C 1.439 178.352 176.870 0.071 0.000 1.257 35 L CA -0.440 54.391 54.840 -0.016 0.000 1.038 35 L CB 0.526 42.572 42.059 -0.022 0.000 1.395 35 L HN 0.654 nan 8.230 nan 0.000 0.566 36 G N 0.624 109.458 108.800 0.057 0.000 2.542 36 G HA2 0.090 4.047 3.960 -0.004 0.000 0.211 36 G HA3 0.090 4.047 3.960 -0.004 0.000 0.211 36 G C 0.517 175.502 174.900 0.142 0.000 1.702 36 G CA -0.346 44.812 45.100 0.097 0.000 0.935 36 G HN 0.152 nan 8.290 nan 0.000 0.509 37 I N 1.773 122.398 120.570 0.092 0.000 2.932 37 I HA 0.298 4.465 4.170 -0.004 0.000 0.295 37 I C 1.194 177.437 176.117 0.210 0.000 1.227 37 I CA 0.178 61.556 61.300 0.130 0.000 1.429 37 I CB 0.825 38.854 38.000 0.049 0.000 1.339 37 I HN 0.234 nan 8.210 nan 0.000 0.589 38 G N 8.088 117.088 108.800 0.333 0.000 3.090 38 G HA2 0.328 4.285 3.960 -0.004 0.000 0.259 38 G HA3 0.328 4.285 3.960 -0.004 0.000 0.259 38 G C -0.352 174.589 174.900 0.068 0.000 0.797 38 G CA -0.377 44.925 45.100 0.335 0.000 2.032 38 G HN 0.320 nan 8.290 nan 0.000 0.614 39 L N 0.390 121.566 121.223 -0.077 0.000 2.344 39 L HA 0.455 4.792 4.340 -0.004 0.000 0.272 39 L C -0.249 176.568 176.870 -0.089 0.000 1.035 39 L CA -2.095 52.550 54.840 -0.326 0.000 0.807 39 L CB 1.433 43.105 42.059 -0.645 0.000 1.237 39 L HN 0.393 nan 8.230 nan 0.000 0.442 40 Y N 1.810 122.075 120.300 -0.057 0.000 2.326 40 Y HA 0.465 5.012 4.550 -0.005 0.000 0.337 40 Y C -1.237 174.630 175.900 -0.055 0.000 1.023 40 Y CA -0.409 57.730 58.100 0.066 0.000 1.143 40 Y CB 0.665 39.262 38.460 0.229 0.000 1.183 40 Y HN 0.431 nan 8.280 nan 0.000 0.485 41 Y N 4.579 124.451 120.300 -0.713 0.000 2.429 41 Y HA 0.278 4.824 4.550 -0.005 0.000 0.342 41 Y C 0.019 175.446 175.900 -0.787 0.000 1.004 41 Y CA -0.986 56.787 58.100 -0.545 0.000 1.075 41 Y CB 1.173 39.448 38.460 -0.309 0.000 1.214 41 Y HN 0.721 nan 8.280 nan 0.000 0.455 42 D N -0.090 120.178 120.400 -0.219 0.000 2.478 42 D HA 0.104 4.741 4.640 -0.004 0.000 0.269 42 D C 0.552 176.820 176.300 -0.054 0.000 1.232 42 D CA -0.462 53.466 54.000 -0.120 0.000 1.059 42 D CB 0.615 41.444 40.800 0.050 0.000 1.104 42 D HN 0.499 nan 8.370 nan 0.000 0.566 43 E N -1.086 119.108 120.200 -0.010 0.000 2.171 43 E HA -0.157 4.190 4.350 -0.004 0.000 0.197 43 E C 1.717 178.313 176.600 -0.007 0.000 0.997 43 E CA 2.057 58.452 56.400 -0.007 0.000 0.810 43 E CB -0.963 28.744 29.700 0.011 0.000 0.738 43 E HN 0.675 nan 8.360 nan 0.000 0.467 44 T N -2.818 111.741 114.554 0.008 0.000 3.107 44 T HA 0.333 4.680 4.350 -0.004 0.000 0.249 44 T C 1.428 176.139 174.700 0.018 0.000 1.096 44 T CA 0.384 62.492 62.100 0.013 0.000 1.012 44 T CB 0.001 68.883 68.868 0.024 0.000 0.977 44 T HN 0.360 nan 8.240 nan 0.000 0.527 45 G N 0.600 109.413 108.800 0.021 0.000 2.132 45 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.234 45 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.234 45 G C -0.161 174.846 174.900 0.178 0.000 0.989 45 G CA 0.225 45.355 45.100 0.049 0.000 0.676 45 G HN 0.798 nan 8.290 nan 0.000 0.522 46 K N -0.175 120.307 120.400 0.137 0.000 2.258 46 K HA 0.830 5.147 4.320 -0.004 0.000 0.236 46 K C 0.256 176.885 176.600 0.048 0.000 1.008 46 K CA -1.150 55.208 56.287 0.118 0.000 0.869 46 K CB 0.839 33.384 32.500 0.076 0.000 1.171 46 K HN 0.122 nan 8.250 nan 0.000 0.447 47 I N 4.080 124.636 120.570 -0.024 0.000 2.523 47 I HA 0.270 4.437 4.170 -0.004 0.000 0.281 47 I C -1.886 174.266 176.117 0.058 0.000 1.126 47 I CA -1.829 59.432 61.300 -0.065 0.000 1.187 47 I CB 0.695 38.556 38.000 -0.232 0.000 1.478 47 I HN 0.396 nan 8.210 nan 0.000 0.522 48 P HA 0.166 nan 4.420 nan 0.000 0.274 48 P C -0.197 177.183 177.300 0.134 0.000 1.231 48 P CA -0.177 62.991 63.100 0.113 0.000 0.790 48 P CB 1.401 33.173 31.700 0.120 0.000 0.951 49 V N 3.204 123.182 119.914 0.107 0.000 2.488 49 V HA 0.017 4.134 4.120 -0.004 0.000 0.277 49 V C 1.079 177.230 176.094 0.095 0.000 1.046 49 V CA -0.463 61.900 62.300 0.105 0.000 0.986 49 V CB 0.388 32.265 31.823 0.089 0.000 0.989 49 V HN 0.406 nan 8.190 nan 0.000 0.475 50 L N 4.540 125.820 121.223 0.095 0.000 2.472 50 L HA 0.072 4.409 4.340 -0.004 0.000 0.273 50 L C 1.935 178.846 176.870 0.069 0.000 1.254 50 L CA 1.402 56.288 54.840 0.077 0.000 0.823 50 L CB 0.429 42.536 42.059 0.079 0.000 1.096 50 L HN 0.924 nan 8.230 nan 0.000 0.521 51 T N -3.203 111.383 114.554 0.053 0.000 2.937 51 T HA -0.083 4.265 4.350 -0.004 0.000 0.260 51 T C 1.840 176.571 174.700 0.053 0.000 1.051 51 T CA 0.871 63.000 62.100 0.048 0.000 1.141 51 T CB -0.281 68.608 68.868 0.034 0.000 0.879 51 T HN 0.663 nan 8.240 nan 0.000 0.459 52 S N 1.546 117.284 115.700 0.064 0.000 2.387 52 S HA -0.117 4.350 4.470 -0.004 0.000 0.230 52 S C 2.017 176.656 174.600 0.065 0.000 1.035 52 S CA 1.379 59.623 58.200 0.072 0.000 1.014 52 S CB -1.278 61.998 63.200 0.127 0.000 0.836 52 S HN 0.386 nan 8.310 nan 0.000 0.466 53 V N 2.391 122.354 119.914 0.082 0.000 2.261 53 V HA -0.145 3.972 4.120 -0.004 0.000 0.246 53 V C 2.860 178.988 176.094 0.057 0.000 1.047 53 V CA 1.872 64.214 62.300 0.071 0.000 1.015 53 V CB -0.632 31.249 31.823 0.096 0.000 0.642 53 V HN 0.400 nan 8.190 nan 0.000 0.446 54 K N 0.027 120.466 120.400 0.064 0.000 2.103 54 K HA -0.152 4.166 4.320 -0.004 0.000 0.207 54 K C 2.182 178.816 176.600 0.058 0.000 1.048 54 K CA 1.139 57.463 56.287 0.063 0.000 0.930 54 K CB -0.363 32.171 32.500 0.057 0.000 0.716 54 K HN 0.343 nan 8.250 nan 0.000 0.444 55 K N 0.490 120.920 120.400 0.050 0.000 2.026 55 K HA -0.058 4.260 4.320 -0.004 0.000 0.208 55 K C 2.147 178.782 176.600 0.059 0.000 1.048 55 K CA 1.227 57.542 56.287 0.048 0.000 0.929 55 K CB -0.349 32.170 32.500 0.031 0.000 0.713 55 K HN 0.117 nan 8.250 nan 0.000 0.439 56 A N 1.677 124.517 122.820 0.033 0.000 1.902 56 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 56 A C 2.012 179.637 177.584 0.069 0.000 1.181 56 A CA 1.600 53.650 52.037 0.021 0.000 0.623 56 A CB -0.402 18.571 19.000 -0.045 0.000 0.818 56 A HN 0.400 nan 8.150 nan 0.000 0.443 57 E N -0.802 119.427 120.200 0.049 0.000 2.153 57 E HA -0.235 4.112 4.350 -0.004 0.000 0.194 57 E C 2.205 178.859 176.600 0.091 0.000 0.988 57 E CA 1.147 57.590 56.400 0.072 0.000 0.811 57 E CB -0.141 29.633 29.700 0.123 0.000 0.746 57 E HN 0.802 nan 8.360 nan 0.000 0.466 58 Q N 0.085 119.940 119.800 0.092 0.000 2.046 58 Q HA -0.219 4.119 4.340 -0.004 0.000 0.200 58 Q C 2.049 178.097 176.000 0.080 0.000 0.975 58 Q CA 1.330 57.179 55.803 0.077 0.000 0.836 58 Q CB -0.175 28.606 28.738 0.072 0.000 0.896 58 Q HN 0.327 nan 8.270 nan 0.000 0.428 59 Y N 1.055 121.350 120.300 -0.009 0.000 2.114 59 Y HA -0.293 4.254 4.550 -0.004 0.000 0.282 59 Y C 1.784 177.672 175.900 -0.020 0.000 1.165 59 Y CA 1.906 59.996 58.100 -0.017 0.000 1.148 59 Y CB -0.348 38.096 38.460 -0.026 0.000 0.972 59 Y HN 0.116 nan 8.280 nan 0.000 0.504 60 L N -0.447 120.779 121.223 0.005 0.000 2.042 60 L HA -0.268 4.070 4.340 -0.004 0.000 0.210 60 L C 2.648 179.453 176.870 -0.108 0.000 1.076 60 L CA 1.292 56.084 54.840 -0.080 0.000 0.749 60 L CB -0.757 41.303 42.059 0.002 0.000 0.893 60 L HN 0.361 nan 8.230 nan 0.000 0.432 61 L N 0.039 121.234 121.223 -0.047 0.000 2.042 61 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 61 L C 2.635 179.455 176.870 -0.084 0.000 1.076 61 L CA 1.735 56.552 54.840 -0.038 0.000 0.749 61 L CB -0.243 41.813 42.059 -0.005 0.000 0.893 61 L HN 0.442 nan 8.230 nan 0.000 0.432 62 E N -0.619 119.502 120.200 -0.131 0.000 2.112 62 E HA -0.162 4.185 4.350 -0.004 0.000 0.190 62 E C 1.531 178.012 176.600 -0.199 0.000 0.979 62 E CA 1.383 57.695 56.400 -0.145 0.000 0.814 62 E CB -0.152 29.467 29.700 -0.134 0.000 0.762 62 E HN 0.648 nan 8.360 nan 0.000 0.460 63 N N 0.555 119.053 118.700 -0.337 0.000 2.409 63 N HA 0.006 4.744 4.740 -0.004 0.000 0.174 63 N C 0.593 175.977 175.510 -0.210 0.000 1.037 63 N CA 0.067 52.908 53.050 -0.348 0.000 0.898 63 N CB 0.309 38.397 38.487 -0.665 0.000 1.010 63 N HN 0.080 nan 8.380 nan 0.000 0.445 67 T N 0.497 115.028 114.554 -0.039 0.000 2.840 67 T HA 0.554 4.901 4.350 -0.004 0.000 0.317 67 T C -1.331 173.341 174.700 -0.047 0.000 1.401 67 T CA -0.635 61.441 62.100 -0.040 0.000 1.028 67 T CB 1.875 70.725 68.868 -0.031 0.000 1.317 67 T HN -0.001 nan 8.240 nan 0.000 0.495 68 K N 2.528 122.890 120.400 -0.064 0.000 2.537 68 K HA 0.279 4.596 4.320 -0.004 0.000 0.206 68 K C 0.316 176.838 176.600 -0.130 0.000 1.041 68 K CA -0.403 55.832 56.287 -0.086 0.000 1.090 68 K CB 0.263 32.706 32.500 -0.096 0.000 0.833 68 K HN 0.525 nan 8.250 nan 0.000 0.493 69 L N 2.531 123.698 121.223 -0.093 0.000 2.737 69 L HA -0.134 4.203 4.340 -0.004 0.000 0.279 69 L C 0.079 176.929 176.870 -0.033 0.000 1.200 69 L CA 0.834 55.634 54.840 -0.068 0.000 0.952 69 L CB -0.429 41.626 42.059 -0.007 0.000 1.240 69 L HN 0.224 nan 8.230 nan 0.000 0.486 70 Y N 3.787 124.090 120.300 0.003 0.000 3.059 70 Y HA -0.181 4.366 4.550 -0.005 0.000 0.343 70 Y C 1.003 176.908 175.900 0.008 0.000 1.273 70 Y CA 0.410 58.514 58.100 0.007 0.000 1.572 70 Y CB 0.081 38.547 38.460 0.010 0.000 1.228 70 Y HN 0.406 nan 8.280 nan 0.000 0.610 71 L N 2.220 123.562 121.223 0.197 0.000 2.479 71 L HA 0.402 4.740 4.340 -0.004 0.000 0.249 71 L C 1.177 178.114 176.870 0.111 0.000 1.178 71 L CA -0.370 54.538 54.840 0.113 0.000 0.811 71 L CB 0.323 42.425 42.059 0.072 0.000 1.187 71 L HN 0.800 nan 8.230 nan 0.000 0.480 72 G N -0.302 108.546 108.800 0.079 0.000 2.537 72 G HA2 0.328 4.286 3.960 -0.004 0.000 0.273 72 G HA3 0.328 4.286 3.960 -0.004 0.000 0.273 72 G C 0.924 175.859 174.900 0.060 0.000 1.189 72 G CA -0.546 44.590 45.100 0.061 0.000 0.881 72 G HN 0.659 nan 8.290 nan 0.000 0.535 73 I N 0.404 120.989 120.570 0.024 0.000 2.181 73 I HA -0.245 3.922 4.170 -0.004 0.000 0.247 73 I C 2.162 178.309 176.117 0.050 0.000 1.081 73 I CA 1.870 63.172 61.300 0.002 0.000 1.340 73 I CB -0.041 37.917 38.000 -0.071 0.000 1.036 73 I HN 0.598 nan 8.210 nan 0.000 0.417 74 D N 0.218 120.667 120.400 0.082 0.000 2.340 74 D HA 0.160 4.798 4.640 -0.004 0.000 0.220 74 D C 1.120 177.522 176.300 0.171 0.000 1.039 74 D CA 0.853 54.957 54.000 0.172 0.000 0.866 74 D CB -0.169 40.825 40.800 0.323 0.000 0.913 74 D HN 0.434 nan 8.370 nan 0.000 0.523 75 G N 0.874 109.741 108.800 0.112 0.000 2.499 75 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.232 75 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.232 75 G C -0.515 174.426 174.900 0.069 0.000 1.251 75 G CA -0.258 44.880 45.100 0.063 0.000 0.917 75 G HN 0.301 nan 8.290 nan 0.000 0.580 76 I N 3.149 123.745 120.570 0.044 0.000 2.337 76 I HA 0.249 4.416 4.170 -0.004 0.000 0.291 76 I C -0.961 175.238 176.117 0.137 0.000 1.046 76 I CA -1.755 59.586 61.300 0.068 0.000 1.324 76 I CB 1.779 39.792 38.000 0.022 0.000 1.409 76 I HN 0.287 nan 8.210 nan 0.000 0.494 77 P HA -0.225 nan 4.420 nan 0.000 0.215 77 P C 1.421 178.768 177.300 0.079 0.000 1.157 77 P CA 1.161 64.313 63.100 0.087 0.000 0.874 77 P CB 0.305 32.040 31.700 0.057 0.000 0.790 78 E N -1.101 119.139 120.200 0.066 0.000 2.118 78 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 78 E C 1.775 178.398 176.600 0.039 0.000 0.992 78 E CA 0.968 57.390 56.400 0.036 0.000 0.804 78 E CB -1.134 28.576 29.700 0.016 0.000 0.741 78 E HN 0.186 nan 8.360 nan 0.000 0.458 79 F N -0.206 119.704 119.950 -0.066 0.000 2.134 79 F HA -0.004 4.520 4.527 -0.004 0.000 0.299 79 F C 1.992 177.772 175.800 -0.034 0.000 1.097 79 F CA 1.902 59.849 58.000 -0.088 0.000 1.264 79 F CB -0.582 38.362 39.000 -0.093 0.000 1.001 79 F HN 0.099 nan 8.300 nan 0.000 0.479 80 G N -0.138 108.705 108.800 0.073 0.000 2.402 80 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.216 80 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.216 80 G C 1.728 176.576 174.900 -0.086 0.000 1.162 80 G CA 0.714 45.806 45.100 -0.013 0.000 0.777 80 G HN 0.288 nan 8.290 nan 0.000 0.539 81 R N -0.459 120.008 120.500 -0.054 0.000 2.083 81 R HA -0.064 4.273 4.340 -0.004 0.000 0.237 81 R C 2.711 178.964 176.300 -0.079 0.000 1.137 81 R CA 1.780 57.851 56.100 -0.050 0.000 0.951 81 R CB -0.848 29.434 30.300 -0.031 0.000 0.851 81 R HN 0.385 nan 8.270 nan 0.000 0.434 82 C N -0.742 118.480 119.300 -0.131 0.000 2.429 82 C HA -0.079 4.379 4.460 -0.004 0.000 0.277 82 C C 2.532 177.422 174.990 -0.167 0.000 1.262 82 C CA 1.389 60.316 59.018 -0.153 0.000 1.733 82 C CB -0.955 26.658 27.740 -0.212 0.000 2.010 82 C HN 0.592 nan 8.230 nan 0.000 0.483 83 T N 0.590 114.985 114.554 -0.266 0.000 2.720 83 T HA -0.246 4.101 4.350 -0.004 0.000 0.268 83 T C 1.775 176.384 174.700 -0.151 0.000 1.037 83 T CA 1.545 63.518 62.100 -0.212 0.000 1.144 83 T CB -0.352 68.315 68.868 -0.335 0.000 0.864 83 T HN 0.647 nan 8.240 nan 0.000 0.444 84 Q N 0.642 120.385 119.800 -0.095 0.000 2.061 84 Q HA -0.156 4.181 4.340 -0.004 0.000 0.204 84 Q C 2.520 178.529 176.000 0.014 0.000 0.984 84 Q CA 1.533 57.340 55.803 0.006 0.000 0.846 84 Q CB -0.167 28.640 28.738 0.114 0.000 0.902 84 Q HN 0.678 nan 8.270 nan 0.000 0.421 85 E N 0.544 120.747 120.200 0.004 0.000 2.150 85 E HA -0.160 4.187 4.350 -0.004 0.000 0.193 85 E C 2.120 178.713 176.600 -0.011 0.000 0.985 85 E CA 0.623 57.033 56.400 0.017 0.000 0.814 85 E CB -0.177 29.529 29.700 0.010 0.000 0.752 85 E HN 0.359 nan 8.360 nan 0.000 0.466 86 L N 0.513 121.714 121.223 -0.037 0.000 2.046 86 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 86 L C 2.400 179.226 176.870 -0.073 0.000 1.077 86 L CA 0.705 55.536 54.840 -0.015 0.000 0.747 86 L CB -0.132 41.937 42.059 0.017 0.000 0.896 86 L HN 0.180 nan 8.230 nan 0.000 0.432 87 L N -1.195 119.902 121.223 -0.211 0.000 2.023 87 L HA -0.153 4.184 4.340 -0.004 0.000 0.205 87 L C 1.991 178.524 176.870 -0.562 0.000 1.073 87 L CA 2.043 56.592 54.840 -0.484 0.000 0.745 87 L CB -0.771 40.746 42.059 -0.904 0.000 0.900 87 L HN 0.114 nan 8.230 nan 0.000 0.435 88 F N -1.291 118.636 119.950 -0.037 0.000 2.694 88 F HA 0.544 5.068 4.527 -0.004 0.000 0.292 88 F C 1.148 176.926 175.800 -0.036 0.000 1.121 88 F CA 0.276 58.245 58.000 -0.053 0.000 1.352 88 F CB -0.137 38.827 39.000 -0.060 0.000 1.107 88 F HN 0.077 nan 8.300 nan 0.000 0.597 89 G N 0.305 109.174 108.800 0.115 0.000 2.375 89 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.663 89 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.663 89 G C 0.014 174.948 174.900 0.058 0.000 1.391 89 G CA -0.768 44.374 45.100 0.069 0.000 0.949 89 G HN -0.026 nan 8.290 nan 0.000 0.646 90 K N -0.241 120.181 120.400 0.036 0.000 2.217 90 K HA -0.001 4.317 4.320 -0.004 0.000 0.202 90 K C 2.563 179.177 176.600 0.024 0.000 1.051 90 K CA 1.709 58.013 56.287 0.027 0.000 0.952 90 K CB -0.318 32.192 32.500 0.017 0.000 0.736 90 K HN 0.637 nan 8.250 nan 0.000 0.453 91 G N 0.726 109.541 108.800 0.024 0.000 2.434 91 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.214 91 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.214 91 G C 0.412 175.319 174.900 0.012 0.000 1.202 91 G CA 0.177 45.286 45.100 0.016 0.000 0.788 91 G HN 0.307 nan 8.290 nan 0.000 0.539 92 S N -0.015 115.698 115.700 0.022 0.000 3.028 92 S HA 0.003 4.471 4.470 -0.004 0.000 0.367 92 S C 1.699 176.284 174.600 -0.025 0.000 1.192 92 S CA 0.507 58.711 58.200 0.007 0.000 0.959 92 S CB 0.309 63.529 63.200 0.033 0.000 0.637 92 S HN 0.868 nan 8.310 nan 0.000 0.461 93 A N 4.702 127.495 122.820 -0.046 0.000 1.968 93 A HA 0.039 4.356 4.320 -0.004 0.000 0.217 93 A C 1.971 179.498 177.584 -0.095 0.000 1.169 93 A CA 1.149 53.151 52.037 -0.058 0.000 0.638 93 A CB -0.435 18.532 19.000 -0.055 0.000 0.812 93 A HN 0.747 nan 8.150 nan 0.000 0.446 94 L N -0.237 120.890 121.223 -0.161 0.000 2.042 94 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 94 L C 2.323 179.093 176.870 -0.166 0.000 1.076 94 L CA 1.651 56.342 54.840 -0.250 0.000 0.749 94 L CB -0.435 41.282 42.059 -0.570 0.000 0.893 94 L HN 0.407 nan 8.230 nan 0.000 0.432 95 I N -1.222 119.286 120.570 -0.104 0.000 2.277 95 I HA -0.229 3.938 4.170 -0.004 0.000 0.243 95 I C 2.025 178.117 176.117 -0.042 0.000 1.094 95 I CA 1.094 62.366 61.300 -0.047 0.000 1.393 95 I CB -0.318 37.685 38.000 0.004 0.000 1.078 95 I HN 0.317 nan 8.210 nan 0.000 0.417 96 N N 0.750 119.426 118.700 -0.039 0.000 2.104 96 N HA -0.192 4.546 4.740 -0.004 0.000 0.190 96 N C 0.809 176.297 175.510 -0.035 0.000 1.024 96 N CA 1.306 54.338 53.050 -0.031 0.000 0.853 96 N CB -0.020 38.452 38.487 -0.025 0.000 1.008 96 N HN 0.292 nan 8.380 nan 0.000 0.424 97 D N 0.571 120.943 120.400 -0.048 0.000 2.340 97 D HA 0.016 4.653 4.640 -0.004 0.000 0.220 97 D C 0.101 176.372 176.300 -0.047 0.000 1.039 97 D CA 0.391 54.365 54.000 -0.044 0.000 0.866 97 D CB 0.268 41.039 40.800 -0.048 0.000 0.913 97 D HN 0.028 nan 8.370 nan 0.000 0.523 98 K N -0.008 120.360 120.400 -0.054 0.000 3.117 98 K HA -0.233 4.084 4.320 -0.004 0.000 0.269 98 K C 0.947 177.505 176.600 -0.069 0.000 1.098 98 K CA 0.195 56.448 56.287 -0.057 0.000 0.785 98 K CB -1.601 30.875 32.500 -0.040 0.000 1.242 98 K HN 0.261 nan 8.250 nan 0.000 0.491 99 R N -0.099 120.347 120.500 -0.091 0.000 2.240 99 R HA 0.096 4.433 4.340 -0.004 0.000 0.203 99 R C 0.799 177.032 176.300 -0.112 0.000 1.011 99 R CA 1.104 57.147 56.100 -0.096 0.000 1.007 99 R CB 0.352 30.581 30.300 -0.118 0.000 0.911 99 R HN 0.355 nan 8.270 nan 0.000 0.468 100 A N 0.211 122.952 122.820 -0.132 0.000 2.356 100 A HA 0.698 5.015 4.320 -0.004 0.000 0.323 100 A C -0.914 176.562 177.584 -0.181 0.000 1.119 100 A CA -0.771 51.190 52.037 -0.128 0.000 0.790 100 A CB 1.180 20.125 19.000 -0.092 0.000 1.273 100 A HN 0.020 nan 8.150 nan 0.000 0.452 101 R N 0.761 121.091 120.500 -0.283 0.000 2.575 101 R HA 0.601 4.939 4.340 -0.004 0.000 0.293 101 R C -1.360 174.631 176.300 -0.515 0.000 0.983 101 R CA -0.359 55.378 56.100 -0.605 0.000 0.887 101 R CB 1.677 31.241 30.300 -1.226 0.000 1.184 101 R HN 0.721 nan 8.270 nan 0.000 0.445 102 T N 1.331 115.684 114.554 -0.336 0.000 2.797 102 T HA 0.664 5.011 4.350 -0.004 0.000 0.279 102 T C -0.574 174.229 174.700 0.173 0.000 0.991 102 T CA -0.543 61.534 62.100 -0.039 0.000 0.979 102 T CB 1.751 70.629 68.868 0.016 0.000 0.943 102 T HN 0.593 nan 8.240 nan 0.000 0.444 103 A N 3.110 126.124 122.820 0.323 0.000 2.331 103 A HA 0.603 4.920 4.320 -0.004 0.000 0.320 103 A C -0.103 177.665 177.584 0.308 0.000 1.138 103 A CA -0.748 51.517 52.037 0.380 0.000 0.790 103 A CB 0.998 20.221 19.000 0.372 0.000 1.206 103 A HN 0.747 nan 8.150 nan 0.000 0.470 104 Q N 1.860 121.830 119.800 0.282 0.000 2.288 104 Q HA 0.455 4.792 4.340 -0.004 0.000 0.258 104 Q C -0.211 175.859 176.000 0.117 0.000 0.957 104 Q CA 0.159 56.079 55.803 0.195 0.000 0.919 104 Q CB 0.596 29.279 28.738 -0.093 0.000 1.185 104 Q HN 0.846 nan 8.270 nan 0.000 0.408 105 T N 0.802 115.408 114.554 0.086 0.000 2.907 105 T HA 0.585 4.932 4.350 -0.004 0.000 0.290 105 T C -2.736 171.897 174.700 -0.112 0.000 1.066 105 T CA -2.256 59.864 62.100 0.033 0.000 1.012 105 T CB 1.612 70.555 68.868 0.125 0.000 1.184 105 T HN 0.403 nan 8.240 nan 0.000 0.522 106 P HA 0.406 nan 4.420 nan 0.000 0.260 106 P C 0.760 178.001 177.300 -0.100 0.000 1.651 106 P CA 0.953 63.917 63.100 -0.227 0.000 1.139 106 P CB -0.287 31.206 31.700 -0.345 0.000 1.756 107 G N 2.842 111.609 108.800 -0.054 0.000 2.828 107 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.463 107 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.463 107 G C 0.923 175.815 174.900 -0.012 0.000 1.394 107 G CA -0.453 44.633 45.100 -0.023 0.000 0.862 107 G HN 0.473 nan 8.290 nan 0.000 0.540 108 G N -0.945 107.831 108.800 -0.040 0.000 2.848 108 G HA2 0.278 4.235 3.960 -0.004 0.000 0.208 108 G HA3 0.278 4.235 3.960 -0.004 0.000 0.208 108 G C 1.717 176.621 174.900 0.006 0.000 1.152 108 G CA 1.742 46.816 45.100 -0.042 0.000 0.789 108 G HN 0.980 nan 8.290 nan 0.000 0.531 109 S N 0.091 115.813 115.700 0.037 0.000 2.406 109 S HA 0.052 4.520 4.470 -0.004 0.000 0.224 109 S C 2.498 177.150 174.600 0.087 0.000 1.030 109 S CA 0.814 59.084 58.200 0.116 0.000 0.958 109 S CB -0.087 63.198 63.200 0.142 0.000 0.811 109 S HN 0.452 nan 8.310 nan 0.000 0.489 110 G N 1.256 110.091 108.800 0.058 0.000 2.408 110 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.217 110 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.217 110 G C 1.505 176.482 174.900 0.128 0.000 1.150 110 G CA 0.841 45.986 45.100 0.075 0.000 0.776 110 G HN 0.533 nan 8.290 nan 0.000 0.542 111 A N 0.539 123.424 122.820 0.109 0.000 1.930 111 A HA 0.149 4.466 4.320 -0.004 0.000 0.217 111 A C 2.410 180.081 177.584 0.145 0.000 1.175 111 A CA 1.068 53.183 52.037 0.130 0.000 0.627 111 A CB -0.344 18.719 19.000 0.105 0.000 0.815 111 A HN 0.346 nan 8.150 nan 0.000 0.443 112 L N -1.146 120.155 121.223 0.129 0.000 2.017 112 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 112 L C 2.763 179.700 176.870 0.112 0.000 1.073 112 L CA 1.727 56.647 54.840 0.134 0.000 0.745 112 L CB -0.418 41.691 42.059 0.083 0.000 0.894 112 L HN 0.364 nan 8.230 nan 0.000 0.432 113 R N 0.195 120.742 120.500 0.077 0.000 2.081 113 R HA -0.117 4.220 4.340 -0.004 0.000 0.235 113 R C 2.034 178.421 176.300 0.146 0.000 1.131 113 R CA 1.621 57.771 56.100 0.083 0.000 0.960 113 R CB -0.959 29.386 30.300 0.074 0.000 0.856 113 R HN 0.108 nan 8.270 nan 0.000 0.436 114 V N 0.883 120.896 119.914 0.165 0.000 2.332 114 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 114 V C 2.344 178.565 176.094 0.211 0.000 1.055 114 V CA 2.003 64.402 62.300 0.166 0.000 1.038 114 V CB -0.942 30.978 31.823 0.161 0.000 0.651 114 V HN 0.556 nan 8.190 nan 0.000 0.450 115 A N -0.274 122.688 122.820 0.238 0.000 1.898 115 A HA -0.067 4.251 4.320 -0.004 0.000 0.216 115 A C 2.416 180.236 177.584 0.393 0.000 1.181 115 A CA 1.955 54.182 52.037 0.317 0.000 0.620 115 A CB -0.711 18.465 19.000 0.294 0.000 0.819 115 A HN 0.560 nan 8.150 nan 0.000 0.442 116 A N 0.088 123.124 122.820 0.359 0.000 1.877 116 A HA -0.172 4.145 4.320 -0.004 0.000 0.216 116 A C 1.792 179.516 177.584 0.234 0.000 1.186 116 A CA 1.940 54.189 52.037 0.354 0.000 0.620 116 A CB -0.654 18.588 19.000 0.404 0.000 0.822 116 A HN 0.426 nan 8.150 nan 0.000 0.443 117 D N -1.075 119.446 120.400 0.202 0.000 2.123 117 D HA -0.140 4.497 4.640 -0.004 0.000 0.196 117 D C 1.600 177.993 176.300 0.156 0.000 0.992 117 D CA 1.424 55.511 54.000 0.145 0.000 0.833 117 D CB -0.428 40.444 40.800 0.120 0.000 0.954 117 D HN 0.502 nan 8.370 nan 0.000 0.455 118 F N 0.804 120.797 119.950 0.071 0.000 2.102 118 F HA -0.172 4.352 4.527 -0.004 0.000 0.298 118 F C 1.900 177.741 175.800 0.069 0.000 1.105 118 F CA 0.961 58.998 58.000 0.062 0.000 1.239 118 F CB -0.285 38.760 39.000 0.075 0.000 0.991 118 F HN -0.123 nan 8.300 nan 0.000 0.474 119 L N 1.033 122.211 121.223 -0.075 0.000 1.994 119 L HA -0.083 4.254 4.340 -0.004 0.000 0.208 119 L C 2.789 179.575 176.870 -0.139 0.000 1.071 119 L CA 2.050 56.786 54.840 -0.174 0.000 0.745 119 L CB -1.793 40.310 42.059 0.074 0.000 0.892 119 L HN 0.288 nan 8.230 nan 0.000 0.431 120 A N -1.225 121.576 122.820 -0.032 0.000 2.019 120 A HA -0.216 4.101 4.320 -0.004 0.000 0.219 120 A C 2.194 179.745 177.584 -0.055 0.000 1.164 120 A CA 1.812 53.837 52.037 -0.022 0.000 0.644 120 A CB -0.359 18.657 19.000 0.027 0.000 0.805 120 A HN 0.397 nan 8.150 nan 0.000 0.449 121 K N -0.749 119.598 120.400 -0.089 0.000 2.354 121 K HA 0.171 4.488 4.320 -0.004 0.000 0.194 121 K C 0.560 177.080 176.600 -0.133 0.000 1.038 121 K CA 0.432 56.669 56.287 -0.083 0.000 1.052 121 K CB 0.412 32.886 32.500 -0.042 0.000 0.861 121 K HN 0.407 nan 8.250 nan 0.000 0.535 122 N N 0.125 118.674 118.700 -0.252 0.000 2.118 122 N HA 0.021 4.758 4.740 -0.004 0.000 0.226 122 N C -0.177 175.195 175.510 -0.231 0.000 1.305 122 N CA 0.289 53.186 53.050 -0.255 0.000 0.890 122 N CB 1.540 39.796 38.487 -0.385 0.000 1.118 122 N HN 0.181 nan 8.380 nan 0.000 0.511 123 T N -2.073 112.357 114.554 -0.206 0.000 2.742 123 T HA 0.340 4.687 4.350 -0.004 0.000 0.282 123 T C 0.627 175.289 174.700 -0.064 0.000 1.025 123 T CA -0.509 61.517 62.100 -0.123 0.000 1.020 123 T CB 1.534 70.326 68.868 -0.126 0.000 1.317 123 T HN -0.080 nan 8.240 nan 0.000 0.538 124 S N -0.368 115.316 115.700 -0.025 0.000 2.582 124 S HA 0.340 4.807 4.470 -0.004 0.000 0.234 124 S C 0.425 175.029 174.600 0.008 0.000 0.961 124 S CA -0.575 57.622 58.200 -0.005 0.000 0.953 124 S CB -0.567 62.638 63.200 0.008 0.000 0.800 124 S HN 0.650 nan 8.310 nan 0.000 0.471 125 V N 2.270 122.184 119.914 0.001 0.000 2.655 125 V HA 0.286 4.404 4.120 -0.004 0.000 0.300 125 V C 0.256 176.352 176.094 0.003 0.000 1.044 125 V CA 0.299 62.606 62.300 0.012 0.000 1.095 125 V CB 0.467 32.293 31.823 0.005 0.000 0.952 125 V HN 0.322 nan 8.190 nan 0.000 0.485 134 W N 5.728 126.889 121.300 -0.232 0.000 2.335 134 W HA 0.729 5.386 4.660 -0.005 0.000 0.307 134 W C 0.164 176.646 176.519 -0.061 0.000 1.117 134 W CA -0.204 57.067 57.345 -0.123 0.000 1.228 134 W CB 1.846 31.205 29.460 -0.169 0.000 1.240 134 W HN 0.846 nan 8.180 nan 0.000 0.468 135 V N 1.703 121.642 119.914 0.042 0.000 2.680 135 V HA 0.717 4.834 4.120 -0.004 0.000 0.309 135 V C 0.349 176.153 176.094 -0.483 0.000 1.052 135 V CA -1.125 61.109 62.300 -0.110 0.000 0.908 135 V CB 1.063 32.868 31.823 -0.029 0.000 1.001 135 V HN 0.549 nan 8.190 nan 0.000 0.431 136 S N 3.188 118.419 115.700 -0.781 0.000 2.572 136 S HA 0.150 4.617 4.470 -0.004 0.000 0.267 136 S C 0.051 174.402 174.600 -0.416 0.000 1.361 136 S CA -0.068 57.525 58.200 -1.012 0.000 1.009 136 S CB 0.201 62.935 63.200 -0.775 0.000 0.888 136 S HN 1.187 nan 8.310 nan 0.000 0.553 137 N N 1.794 120.321 118.700 -0.287 0.000 2.491 137 N HA 0.404 5.141 4.740 -0.004 0.000 0.274 137 N C -3.029 172.490 175.510 0.014 0.000 1.023 137 N CA -1.808 51.191 53.050 -0.084 0.000 0.902 137 N CB 1.800 40.272 38.487 -0.025 0.000 1.267 137 N HN 0.442 nan 8.380 nan 0.000 0.503 138 P HA 0.356 nan 4.420 nan 0.000 0.284 138 P C -0.809 176.448 177.300 -0.071 0.000 1.292 138 P CA -0.351 62.725 63.100 -0.041 0.000 0.800 138 P CB 1.655 33.313 31.700 -0.069 0.000 1.188 139 S N -2.004 113.671 115.700 -0.041 0.000 2.776 139 S HA 0.464 4.931 4.470 -0.004 0.000 0.292 139 S C -1.902 172.734 174.600 0.061 0.000 1.187 139 S CA -0.643 57.570 58.200 0.022 0.000 0.834 139 S CB 0.072 63.393 63.200 0.202 0.000 1.199 139 S HN 0.411 nan 8.310 nan 0.000 0.514 140 W N 4.029 125.262 121.300 -0.111 0.000 2.469 140 W HA 0.368 5.026 4.660 -0.003 0.000 0.321 140 W C -2.027 174.351 176.519 -0.235 0.000 1.415 140 W CA -1.813 55.371 57.345 -0.268 0.000 1.308 140 W CB 0.400 29.545 29.460 -0.526 0.000 1.368 140 W HN 0.504 nan 8.180 nan 0.000 0.546 141 P HA -0.257 nan 4.420 nan 0.000 0.220 141 P C 1.117 178.028 177.300 -0.648 0.000 1.144 141 P CA 1.727 64.557 63.100 -0.449 0.000 0.800 141 P CB 0.271 31.768 31.700 -0.339 0.000 0.772 142 N N -1.339 116.575 118.700 -1.311 0.000 2.446 142 N HA -0.084 4.654 4.740 -0.004 0.000 0.179 142 N C 1.564 176.702 175.510 -0.619 0.000 1.054 142 N CA 0.481 52.859 53.050 -1.119 0.000 0.905 142 N CB -0.635 36.907 38.487 -1.577 0.000 0.973 142 N HN 0.263 nan 8.380 nan 0.000 0.448 143 H N -0.472 118.373 119.070 -0.375 0.000 2.319 143 H HA -0.190 4.363 4.556 -0.005 0.000 0.297 143 H C 1.837 177.092 175.328 -0.121 0.000 1.097 143 H CA 1.699 57.684 56.048 -0.104 0.000 1.285 143 H CB 0.200 30.065 29.762 0.171 0.000 1.368 143 H HN 0.194 nan 8.280 nan 0.000 0.495 144 K N 0.746 121.182 120.400 0.059 0.000 2.057 144 K HA -0.091 4.226 4.320 -0.004 0.000 0.207 144 K C 2.205 178.790 176.600 -0.024 0.000 1.049 144 K CA 1.941 58.257 56.287 0.047 0.000 0.931 144 K CB -0.229 32.275 32.500 0.007 0.000 0.714 144 K HN 0.004 nan 8.250 nan 0.000 0.440 145 S N 0.313 115.944 115.700 -0.116 0.000 2.368 145 S HA -0.140 4.328 4.470 -0.004 0.000 0.225 145 S C 1.927 176.453 174.600 -0.124 0.000 1.030 145 S CA 1.204 59.331 58.200 -0.120 0.000 0.999 145 S CB -0.588 62.512 63.200 -0.167 0.000 0.844 145 S HN 0.358 nan 8.310 nan 0.000 0.459 146 V N 1.315 121.096 119.914 -0.222 0.000 2.295 146 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 146 V C 1.835 177.797 176.094 -0.220 0.000 1.049 146 V CA 1.878 64.010 62.300 -0.280 0.000 1.024 146 V CB -0.833 30.796 31.823 -0.322 0.000 0.648 146 V HN 0.390 nan 8.190 nan 0.000 0.447 147 F N 1.641 121.611 119.950 0.033 0.000 2.113 147 F HA -0.027 4.497 4.527 -0.005 0.000 0.297 147 F C 2.420 178.219 175.800 -0.001 0.000 1.103 147 F CA 2.012 60.023 58.000 0.018 0.000 1.248 147 F CB -1.534 37.468 39.000 0.004 0.000 0.999 147 F HN 0.243 nan 8.300 nan 0.000 0.475 148 N N -0.475 118.307 118.700 0.136 0.000 2.272 148 N HA -0.170 4.567 4.740 -0.004 0.000 0.185 148 N C 1.778 177.313 175.510 0.041 0.000 1.014 148 N CA 1.087 54.175 53.050 0.063 0.000 0.870 148 N CB -0.229 38.270 38.487 0.019 0.000 0.975 148 N HN 0.132 nan 8.380 nan 0.000 0.433 149 S N 0.085 115.802 115.700 0.029 0.000 2.453 149 S HA 0.021 4.489 4.470 -0.004 0.000 0.231 149 S C 1.805 176.428 174.600 0.039 0.000 1.005 149 S CA 0.623 58.833 58.200 0.017 0.000 0.949 149 S CB 0.091 63.287 63.200 -0.006 0.000 0.774 149 S HN 0.439 nan 8.310 nan 0.000 0.510 150 A N -0.002 122.862 122.820 0.074 0.000 2.238 150 A HA 0.533 4.850 4.320 -0.004 0.000 0.210 150 A C 1.534 179.157 177.584 0.066 0.000 1.179 150 A CA 0.739 52.826 52.037 0.084 0.000 0.827 150 A CB -0.364 18.718 19.000 0.138 0.000 0.856 150 A HN 0.777 nan 8.150 nan 0.000 0.488 151 G N -1.821 107.013 108.800 0.057 0.000 2.159 151 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.227 151 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.227 151 G C -0.113 174.806 174.900 0.033 0.000 0.986 151 G CA 0.193 45.314 45.100 0.035 0.000 0.651 151 G HN 0.263 nan 8.290 nan 0.000 0.523 155 V N 3.400 123.225 119.914 -0.149 0.000 2.417 155 V HA 0.626 4.743 4.120 -0.004 0.000 0.291 155 V C 0.039 175.940 176.094 -0.322 0.000 1.024 155 V CA -0.654 61.522 62.300 -0.208 0.000 0.861 155 V CB 1.411 33.193 31.823 -0.070 0.000 0.985 155 V HN 0.585 nan 8.190 nan 0.000 0.436 156 R N 2.697 122.860 120.500 -0.562 0.000 2.854 156 R HA 0.662 4.999 4.340 -0.004 0.000 0.271 156 R C -0.877 175.122 176.300 -0.502 0.000 0.996 156 R CA -0.817 54.852 56.100 -0.717 0.000 0.961 156 R CB 2.806 32.295 30.300 -1.352 0.000 1.182 156 R HN 0.735 nan 8.270 nan 0.000 0.479 157 E N 1.176 121.217 120.200 -0.265 0.000 2.221 157 E HA 0.298 4.646 4.350 -0.004 0.000 0.268 157 E C -1.285 175.453 176.600 0.230 0.000 0.933 157 E CA -0.790 55.578 56.400 -0.054 0.000 0.809 157 E CB 1.747 31.406 29.700 -0.068 0.000 1.190 157 E HN 0.433 nan 8.360 nan 0.000 0.406 158 Y N -0.931 119.486 120.300 0.196 0.000 2.409 158 Y HA 0.709 5.257 4.550 -0.005 0.000 0.343 158 Y C -0.297 175.691 175.900 0.146 0.000 0.973 158 Y CA -1.608 56.611 58.100 0.199 0.000 1.064 158 Y CB 0.748 39.297 38.460 0.149 0.000 1.207 158 Y HN 0.549 nan 8.280 nan 0.000 0.452 159 A N 2.949 125.936 122.820 0.278 0.000 2.555 159 A HA 0.210 4.528 4.320 -0.004 0.000 0.233 159 A C -0.652 177.110 177.584 0.297 0.000 1.060 159 A CA 0.774 52.931 52.037 0.201 0.000 0.759 159 A CB -0.222 18.853 19.000 0.126 0.000 0.995 159 A HN 1.081 nan 8.150 nan 0.000 0.506 160 Y N 0.816 121.152 120.300 0.060 0.000 3.324 160 Y HA 0.221 4.768 4.550 -0.005 0.000 0.187 160 Y C -0.165 175.774 175.900 0.066 0.000 0.920 160 Y CA 0.089 58.220 58.100 0.052 0.000 1.710 160 Y CB 0.148 38.567 38.460 -0.068 0.000 1.461 160 Y HN 0.647 nan 8.280 nan 0.000 0.360 161 Y N 3.366 123.732 120.300 0.110 0.000 2.365 161 Y HA 0.302 4.849 4.550 -0.005 0.000 0.340 161 Y C -0.447 175.444 175.900 -0.015 0.000 1.016 161 Y CA -1.215 56.904 58.100 0.032 0.000 1.196 161 Y CB 0.391 38.913 38.460 0.102 0.000 1.167 161 Y HN 0.149 nan 8.280 nan 0.000 0.509 162 D N 5.492 125.540 120.400 -0.587 0.000 2.468 162 D HA 0.243 4.880 4.640 -0.004 0.000 0.218 162 D C 0.831 176.566 176.300 -0.942 0.000 1.155 162 D CA 0.394 54.056 54.000 -0.563 0.000 0.924 162 D CB 0.853 41.440 40.800 -0.354 0.000 1.029 162 D HN 0.785 nan 8.370 nan 0.000 0.515 163 A N 4.257 126.620 122.820 -0.761 0.000 1.892 163 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 163 A C 1.536 178.686 177.584 -0.722 0.000 1.188 163 A CA 1.548 53.204 52.037 -0.635 0.000 0.631 163 A CB -0.442 18.447 19.000 -0.185 0.000 0.822 163 A HN 0.682 nan 8.150 nan 0.000 0.447 164 E N -0.581 119.316 120.200 -0.507 0.000 2.485 164 E HA 0.061 4.409 4.350 -0.004 0.000 0.194 164 E C 0.386 176.672 176.600 -0.524 0.000 1.098 164 E CA 0.402 56.534 56.400 -0.447 0.000 0.878 164 E CB -0.046 29.516 29.700 -0.231 0.000 0.939 164 E HN 0.575 nan 8.360 nan 0.000 0.503 165 N N 0.143 118.392 118.700 -0.752 0.000 1.938 165 N HA -0.040 4.697 4.740 -0.004 0.000 0.225 165 N C -0.870 174.422 175.510 -0.362 0.000 1.400 165 N CA 0.006 52.799 53.050 -0.428 0.000 0.772 165 N CB 0.527 38.884 38.487 -0.216 0.000 1.124 165 N HN 0.182 nan 8.380 nan 0.000 0.513 166 H N 0.557 119.386 119.070 -0.403 0.000 2.680 166 H HA -0.120 4.433 4.556 -0.004 0.000 0.328 166 H C -0.368 174.890 175.328 -0.117 0.000 1.139 166 H CA 1.330 57.182 56.048 -0.326 0.000 1.124 166 H CB -2.275 27.286 29.762 -0.334 0.000 1.584 166 H HN 0.267 nan 8.280 nan 0.000 0.410 167 T N -1.833 112.587 114.554 -0.223 0.000 2.778 167 T HA 0.524 4.872 4.350 -0.004 0.000 0.293 167 T C 0.343 174.974 174.700 -0.115 0.000 1.144 167 T CA -1.163 60.893 62.100 -0.073 0.000 1.010 167 T CB 2.666 71.483 68.868 -0.086 0.000 1.325 167 T HN 0.204 nan 8.240 nan 0.000 0.515 168 L N 1.991 123.153 121.223 -0.102 0.000 2.283 168 L HA 0.287 4.624 4.340 -0.004 0.000 0.287 168 L C -0.448 176.338 176.870 -0.140 0.000 1.073 168 L CA -0.142 54.567 54.840 -0.219 0.000 0.822 168 L CB 0.430 42.350 42.059 -0.231 0.000 1.186 168 L HN 0.752 nan 8.230 nan 0.000 0.436 169 D N 4.356 124.666 120.400 -0.151 0.000 2.508 169 D HA -0.048 4.590 4.640 -0.004 0.000 0.224 169 D C 0.904 177.199 176.300 -0.007 0.000 1.171 169 D CA -0.056 53.902 54.000 -0.070 0.000 1.006 169 D CB 0.234 40.986 40.800 -0.079 0.000 1.073 169 D HN 0.428 nan 8.370 nan 0.000 0.513 170 F N 2.346 122.220 119.950 -0.126 0.000 2.043 170 F HA -0.256 4.269 4.527 -0.003 0.000 0.297 170 F C 1.819 177.593 175.800 -0.043 0.000 1.121 170 F CA 2.220 60.164 58.000 -0.092 0.000 1.199 170 F CB -0.160 38.791 39.000 -0.082 0.000 0.968 170 F HN 0.378 nan 8.300 nan 0.000 0.478 171 D N -0.246 120.154 120.400 0.001 0.000 2.178 171 D HA -0.126 4.511 4.640 -0.004 0.000 0.202 171 D C 2.011 178.255 176.300 -0.093 0.000 0.974 171 D CA 1.134 55.087 54.000 -0.079 0.000 0.841 171 D CB -0.949 39.845 40.800 -0.010 0.000 0.953 171 D HN 0.273 nan 8.370 nan 0.000 0.478 172 A N 0.382 123.169 122.820 -0.055 0.000 1.972 172 A HA -0.025 4.292 4.320 -0.004 0.000 0.219 172 A C 2.107 179.674 177.584 -0.028 0.000 1.169 172 A CA 1.364 53.383 52.037 -0.030 0.000 0.635 172 A CB -0.721 18.271 19.000 -0.013 0.000 0.810 172 A HN 0.351 nan 8.150 nan 0.000 0.446 173 L N -0.708 120.470 121.223 -0.076 0.000 2.044 173 L HA 0.026 4.363 4.340 -0.004 0.000 0.205 173 L C 2.094 178.870 176.870 -0.157 0.000 1.075 173 L CA 1.725 56.538 54.840 -0.044 0.000 0.747 173 L CB -0.615 41.426 42.059 -0.031 0.000 0.903 173 L HN 0.311 nan 8.230 nan 0.000 0.435 174 I N 0.396 120.786 120.570 -0.300 0.000 2.252 174 I HA -0.290 3.878 4.170 -0.004 0.000 0.245 174 I C 2.139 178.180 176.117 -0.126 0.000 1.102 174 I CA 1.781 62.925 61.300 -0.261 0.000 1.385 174 I CB -0.377 37.408 38.000 -0.358 0.000 1.064 174 I HN 0.465 nan 8.210 nan 0.000 0.414 175 N N -0.329 118.314 118.700 -0.094 0.000 2.166 175 N HA -0.162 4.575 4.740 -0.004 0.000 0.186 175 N C 1.911 177.400 175.510 -0.034 0.000 1.019 175 N CA 1.181 54.203 53.050 -0.047 0.000 0.856 175 N CB -0.068 38.403 38.487 -0.026 0.000 0.993 175 N HN 0.167 nan 8.380 nan 0.000 0.426 176 S N 0.957 116.642 115.700 -0.024 0.000 2.368 176 S HA -0.005 4.463 4.470 -0.004 0.000 0.225 176 S C 1.870 176.394 174.600 -0.127 0.000 1.030 176 S CA 0.733 58.945 58.200 0.019 0.000 0.999 176 S CB -0.170 63.104 63.200 0.124 0.000 0.844 176 S HN 0.258 nan 8.310 nan 0.000 0.459 177 L N 1.517 122.590 121.223 -0.250 0.000 2.201 177 L HA -0.070 4.267 4.340 -0.004 0.000 0.212 177 L C 1.624 178.316 176.870 -0.297 0.000 1.105 177 L CA 0.720 55.248 54.840 -0.520 0.000 0.775 177 L CB -0.573 41.168 42.059 -0.530 0.000 0.913 177 L HN 0.253 nan 8.230 nan 0.000 0.440 178 N N 0.134 118.781 118.700 -0.088 0.000 2.585 178 N HA -0.199 4.538 4.740 -0.004 0.000 0.188 178 N C 1.516 177.011 175.510 -0.025 0.000 1.102 178 N CA 0.749 53.804 53.050 0.010 0.000 0.920 178 N CB -0.009 38.480 38.487 0.003 0.000 0.963 178 N HN 0.330 nan 8.380 nan 0.000 0.447 179 E N -0.355 119.765 120.200 -0.133 0.000 2.474 179 E HA 0.253 4.600 4.350 -0.004 0.000 0.194 179 E C -0.228 176.314 176.600 -0.097 0.000 1.041 179 E CA -0.210 56.162 56.400 -0.046 0.000 0.874 179 E CB 0.193 29.947 29.700 0.089 0.000 0.914 179 E HN 0.235 nan 8.360 nan 0.000 0.498 180 A N 1.088 123.637 122.820 -0.452 0.000 2.362 180 A HA 0.250 4.567 4.320 -0.004 0.000 0.276 180 A C -0.145 177.501 177.584 0.103 0.000 1.153 180 A CA -0.337 51.394 52.037 -0.511 0.000 0.813 180 A CB 0.410 18.517 19.000 -1.487 0.000 1.081 180 A HN 0.231 nan 8.150 nan 0.000 0.507 181 Q N 0.803 120.712 119.800 0.182 0.000 2.382 181 Q HA 0.501 4.839 4.340 -0.004 0.000 0.229 181 Q C 0.434 176.601 176.000 0.277 0.000 1.006 181 Q CA -0.183 55.744 55.803 0.207 0.000 0.916 181 Q CB 0.991 29.828 28.738 0.165 0.000 1.235 181 Q HN 0.902 nan 8.270 nan 0.000 0.512 182 A N 0.391 123.320 122.820 0.181 0.000 2.488 182 A HA 0.457 4.774 4.320 -0.004 0.000 0.249 182 A C 0.934 178.618 177.584 0.168 0.000 1.083 182 A CA 0.653 52.784 52.037 0.156 0.000 0.768 182 A CB -0.615 18.417 19.000 0.054 0.000 1.017 182 A HN 0.931 nan 8.150 nan 0.000 0.496 183 G N 2.120 111.043 108.800 0.205 0.000 2.176 183 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.232 183 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.232 183 G C -0.129 174.876 174.900 0.176 0.000 0.986 183 G CA 0.216 45.415 45.100 0.165 0.000 0.643 183 G HN 0.782 nan 8.290 nan 0.000 0.522 184 D N -0.087 120.452 120.400 0.232 0.000 2.312 184 D HA 0.549 5.186 4.640 -0.004 0.000 0.248 184 D C 0.637 177.032 176.300 0.158 0.000 1.086 184 D CA -0.154 53.963 54.000 0.196 0.000 0.948 184 D CB 1.769 42.697 40.800 0.214 0.000 1.162 184 D HN 0.126 nan 8.370 nan 0.000 0.446 185 V N 1.538 121.515 119.914 0.105 0.000 2.481 185 V HA 0.346 4.464 4.120 -0.004 0.000 0.286 185 V C 0.066 176.150 176.094 -0.017 0.000 1.042 185 V CA -0.700 61.625 62.300 0.042 0.000 0.928 185 V CB 1.657 33.448 31.823 -0.054 0.000 0.986 185 V HN 0.316 nan 8.190 nan 0.000 0.462 186 V N 7.066 126.934 119.914 -0.076 0.000 2.487 186 V HA 0.669 4.786 4.120 -0.004 0.000 0.298 186 V C -0.895 174.993 176.094 -0.344 0.000 1.028 186 V CA -0.735 61.405 62.300 -0.266 0.000 0.860 186 V CB 1.585 33.050 31.823 -0.597 0.000 0.991 186 V HN 0.758 nan 8.190 nan 0.000 0.427 187 L N 7.640 128.663 121.223 -0.333 0.000 2.292 187 L HA 0.732 5.069 4.340 -0.004 0.000 0.284 187 L C -1.143 175.467 176.870 -0.434 0.000 1.065 187 L CA 0.016 54.671 54.840 -0.309 0.000 0.806 187 L CB 0.734 42.664 42.059 -0.214 0.000 1.175 187 L HN 0.621 nan 8.230 nan 0.000 0.431 188 F N 3.126 122.946 119.950 -0.216 0.000 2.538 188 F HA 0.479 5.004 4.527 -0.004 0.000 0.325 188 F C 0.304 176.093 175.800 -0.017 0.000 1.066 188 F CA -0.580 57.321 58.000 -0.165 0.000 0.946 188 F CB 1.353 39.995 39.000 -0.596 0.000 1.199 188 F HN 0.418 nan 8.300 nan 0.000 0.473 189 H N 1.278 120.570 119.070 0.370 0.000 2.652 189 H HA 0.155 4.708 4.556 -0.005 0.000 0.298 189 H C 0.966 176.631 175.328 0.563 0.000 1.076 189 H CA 0.106 56.398 56.048 0.406 0.000 1.360 189 H CB 1.636 31.613 29.762 0.359 0.000 1.421 189 H HN 0.954 nan 8.280 nan 0.000 0.464 190 G N 3.300 112.447 108.800 0.579 0.000 2.529 190 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.219 190 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.219 190 G C 0.588 175.807 174.900 0.532 0.000 1.177 190 G CA 1.316 46.569 45.100 0.254 0.000 0.773 190 G HN 0.768 nan 8.290 nan 0.000 0.573 191 C N -5.533 114.195 119.300 0.714 0.000 3.275 191 C HA 0.543 5.001 4.460 -0.004 0.000 0.340 191 C C 0.149 175.442 174.990 0.505 0.000 1.366 191 C CA -1.012 58.371 59.018 0.608 0.000 1.227 191 C CB 0.640 28.707 27.740 0.545 0.000 1.512 191 C HN 1.043 nan 8.230 nan 0.000 0.461 192 C N 2.463 121.980 119.300 0.362 0.000 3.630 192 C HA -0.105 4.352 4.460 -0.004 0.000 0.297 192 C C 0.364 175.485 174.990 0.218 0.000 1.219 192 C CA 1.019 60.147 59.018 0.183 0.000 2.284 192 C CB -3.091 24.624 27.740 -0.042 0.000 1.430 192 C HN 1.239 nan 8.230 nan 0.000 0.573 193 H N 2.170 121.337 119.070 0.161 0.000 3.004 193 H HA 0.117 4.670 4.556 -0.005 0.000 0.316 193 H C 0.439 175.748 175.328 -0.032 0.000 1.014 193 H CA 1.011 57.069 56.048 0.017 0.000 1.454 193 H CB 0.569 30.267 29.762 -0.107 0.000 1.472 193 H HN 0.688 nan 8.280 nan 0.000 0.571 194 N N 6.969 125.437 118.700 -0.386 0.000 2.457 194 N HA 0.146 4.884 4.740 -0.004 0.000 0.250 194 N C -2.267 172.969 175.510 -0.457 0.000 0.982 194 N CA -2.211 50.718 53.050 -0.202 0.000 0.941 194 N CB 1.400 39.929 38.487 0.069 0.000 1.120 194 N HN 0.427 nan 8.380 nan 0.000 0.505 195 P HA 0.158 nan 4.420 nan 0.000 0.282 195 P C 0.791 177.902 177.300 -0.315 0.000 1.373 195 P CA 0.124 63.028 63.100 -0.326 0.000 1.001 195 P CB 0.290 31.773 31.700 -0.362 0.000 1.489 196 T N -4.261 110.134 114.554 -0.265 0.000 2.942 196 T HA 0.168 4.516 4.350 -0.004 0.000 0.265 196 T C 1.704 176.430 174.700 0.043 0.000 1.062 196 T CA 1.307 63.219 62.100 -0.313 0.000 1.139 196 T CB -1.234 67.304 68.868 -0.550 0.000 0.883 196 T HN 0.168 nan 8.240 nan 0.000 0.468 197 G N 1.390 110.281 108.800 0.151 0.000 2.162 197 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.260 197 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.260 197 G C 0.031 175.056 174.900 0.208 0.000 0.976 197 G CA 0.162 45.368 45.100 0.177 0.000 0.655 197 G HN 0.623 nan 8.290 nan 0.000 0.533 198 I N 1.402 122.106 120.570 0.223 0.000 2.321 198 I HA 0.420 4.588 4.170 -0.004 0.000 0.291 198 I C -0.656 175.606 176.117 0.241 0.000 0.998 198 I CA -0.550 60.881 61.300 0.218 0.000 1.227 198 I CB 1.298 39.429 38.000 0.218 0.000 1.368 198 I HN -0.088 nan 8.210 nan 0.000 0.466 199 D N 7.771 128.291 120.400 0.200 0.000 2.252 199 D HA 0.516 5.154 4.640 -0.004 0.000 0.245 199 D C -2.326 173.991 176.300 0.029 0.000 1.009 199 D CA -1.290 52.834 54.000 0.206 0.000 0.870 199 D CB 1.750 42.731 40.800 0.301 0.000 1.251 199 D HN 0.211 nan 8.370 nan 0.000 0.460 200 P HA 0.146 nan 4.420 nan 0.000 0.274 200 P C 0.161 177.316 177.300 -0.241 0.000 1.231 200 P CA -0.407 62.443 63.100 -0.417 0.000 0.790 200 P CB 0.335 31.419 31.700 -1.026 0.000 0.951 201 T N -0.400 114.042 114.554 -0.187 0.000 2.689 201 T HA 0.055 4.402 4.350 -0.004 0.000 0.308 201 T C 1.102 175.868 174.700 0.110 0.000 1.021 201 T CA -0.446 61.643 62.100 -0.018 0.000 0.973 201 T CB 0.076 68.904 68.868 -0.066 0.000 1.113 201 T HN 0.141 nan 8.240 nan 0.000 0.522 202 L N 0.701 122.033 121.223 0.182 0.000 2.093 202 L HA 0.040 4.377 4.340 -0.004 0.000 0.208 202 L C 2.569 179.554 176.870 0.191 0.000 1.085 202 L CA 1.632 56.633 54.840 0.268 0.000 0.755 202 L CB -1.350 40.816 42.059 0.178 0.000 0.904 202 L HN 0.715 nan 8.230 nan 0.000 0.435 203 E N -0.011 120.229 120.200 0.067 0.000 2.023 203 E HA -0.282 4.065 4.350 -0.004 0.000 0.196 203 E C 1.999 178.598 176.600 -0.003 0.000 1.003 203 E CA 1.796 58.208 56.400 0.020 0.000 0.809 203 E CB -0.663 29.011 29.700 -0.045 0.000 0.755 203 E HN 0.690 nan 8.360 nan 0.000 0.449 204 Q N -0.264 119.435 119.800 -0.168 0.000 2.248 204 Q HA -0.170 4.167 4.340 -0.004 0.000 0.208 204 Q C 2.097 178.132 176.000 0.057 0.000 0.984 204 Q CA 1.433 57.040 55.803 -0.327 0.000 0.875 204 Q CB -0.436 27.760 28.738 -0.903 0.000 0.910 204 Q HN 0.393 nan 8.270 nan 0.000 0.433 205 W N 1.201 122.561 121.300 0.100 0.000 2.409 205 W HA -0.132 4.524 4.660 -0.006 0.000 0.299 205 W C 2.436 179.060 176.519 0.174 0.000 1.203 205 W CA 0.601 58.074 57.345 0.213 0.000 1.298 205 W CB 0.160 29.742 29.460 0.203 0.000 1.127 205 W HN 0.187 nan 8.180 nan 0.000 0.528 206 Q N -0.526 119.470 119.800 0.327 0.000 2.050 206 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 206 Q C 2.108 178.168 176.000 0.100 0.000 0.980 206 Q CA 2.488 58.386 55.803 0.158 0.000 0.840 206 Q CB -0.544 28.257 28.738 0.106 0.000 0.898 206 Q HN 0.106 nan 8.270 nan 0.000 0.424 207 T N 1.115 115.754 114.554 0.142 0.000 2.652 207 T HA -0.158 4.190 4.350 -0.004 0.000 0.267 207 T C 1.729 176.519 174.700 0.150 0.000 1.039 207 T CA 1.123 63.315 62.100 0.152 0.000 1.153 207 T CB -0.313 68.705 68.868 0.251 0.000 0.863 207 T HN 0.204 nan 8.240 nan 0.000 0.428 208 L N 0.621 122.000 121.223 0.260 0.000 2.127 208 L HA -0.129 4.209 4.340 -0.004 0.000 0.211 208 L C 2.975 179.817 176.870 -0.046 0.000 1.089 208 L CA 1.091 56.092 54.840 0.267 0.000 0.757 208 L CB -0.682 41.656 42.059 0.466 0.000 0.899 208 L HN 0.271 nan 8.230 nan 0.000 0.434 209 A N -0.306 122.316 122.820 -0.329 0.000 1.898 209 A HA -0.257 4.061 4.320 -0.004 0.000 0.216 209 A C 2.205 179.598 177.584 -0.318 0.000 1.181 209 A CA 1.705 53.262 52.037 -0.800 0.000 0.620 209 A CB -0.435 18.188 19.000 -0.628 0.000 0.819 209 A HN 0.389 nan 8.150 nan 0.000 0.442 210 Q N -0.399 119.296 119.800 -0.174 0.000 1.993 210 Q HA -0.146 4.191 4.340 -0.004 0.000 0.202 210 Q C 1.894 177.792 176.000 -0.170 0.000 0.984 210 Q CA 1.892 57.609 55.803 -0.145 0.000 0.837 210 Q CB -0.657 28.030 28.738 -0.085 0.000 0.902 210 Q HN 0.454 nan 8.270 nan 0.000 0.423 211 L N 0.556 121.700 121.223 -0.132 0.000 1.997 211 L HA -0.239 4.099 4.340 -0.004 0.000 0.216 211 L C 2.355 178.979 176.870 -0.410 0.000 1.074 211 L CA 2.825 57.544 54.840 -0.201 0.000 0.763 211 L CB -1.474 40.540 42.059 -0.074 0.000 0.890 211 L HN 0.511 nan 8.230 nan 0.000 0.434 212 S N -1.911 113.633 115.700 -0.260 0.000 2.440 212 S HA -0.142 4.325 4.470 -0.004 0.000 0.238 212 S C 1.916 176.364 174.600 -0.254 0.000 1.010 212 S CA 1.397 59.457 58.200 -0.233 0.000 0.972 212 S CB -0.841 62.700 63.200 0.569 0.000 0.774 212 S HN 0.286 nan 8.310 nan 0.000 0.501 213 V N 1.317 121.051 119.914 -0.300 0.000 2.591 213 V HA -0.011 4.106 4.120 -0.004 0.000 0.249 213 V C 2.508 178.414 176.094 -0.313 0.000 1.053 213 V CA 1.813 63.882 62.300 -0.386 0.000 1.068 213 V CB -0.462 31.103 31.823 -0.430 0.000 0.689 213 V HN 0.561 nan 8.190 nan 0.000 0.462 214 E N -0.221 119.786 120.200 -0.322 0.000 2.051 214 E HA -0.177 4.170 4.350 -0.004 0.000 0.189 214 E C 1.993 178.384 176.600 -0.349 0.000 0.979 214 E CA 0.842 57.072 56.400 -0.283 0.000 0.803 214 E CB -0.077 29.480 29.700 -0.238 0.000 0.761 214 E HN 0.279 nan 8.360 nan 0.000 0.451 215 K N -0.213 119.841 120.400 -0.577 0.000 2.555 215 K HA 0.026 4.344 4.320 -0.004 0.000 0.193 215 K C 0.630 176.856 176.600 -0.623 0.000 1.032 215 K CA 0.651 56.501 56.287 -0.728 0.000 1.004 215 K CB 0.136 31.876 32.500 -1.266 0.000 0.804 215 K HN 0.276 nan 8.250 nan 0.000 0.496 216 G N 0.465 109.011 108.800 -0.424 0.000 2.246 216 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.273 216 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.273 216 G C -0.567 174.365 174.900 0.053 0.000 1.055 216 G CA -0.105 44.903 45.100 -0.153 0.000 0.851 216 G HN 0.097 nan 8.290 nan 0.000 0.500 217 W N -1.132 120.226 121.300 0.096 0.000 2.375 217 W HA 0.691 5.348 4.660 -0.005 0.000 0.336 217 W C 0.236 176.880 176.519 0.208 0.000 1.160 217 W CA -1.852 55.568 57.345 0.124 0.000 1.266 217 W CB 0.812 30.343 29.460 0.118 0.000 1.195 217 W HN 0.208 nan 8.180 nan 0.000 0.599 218 L N 5.698 127.168 121.223 0.410 0.000 2.257 218 L HA 0.491 4.828 4.340 -0.004 0.000 0.290 218 L C -2.347 174.710 176.870 0.312 0.000 1.044 218 L CA -2.035 53.004 54.840 0.333 0.000 0.810 218 L CB 0.702 42.906 42.059 0.241 0.000 1.193 218 L HN -0.014 nan 8.230 nan 0.000 0.425 219 P HA 0.272 nan 4.420 nan 0.000 0.290 219 P C -1.428 176.014 177.300 0.236 0.000 1.276 219 P CA -0.473 62.811 63.100 0.306 0.000 0.808 219 P CB 1.432 33.343 31.700 0.352 0.000 0.966 220 L N 4.991 126.303 121.223 0.149 0.000 2.342 220 L HA 0.521 4.859 4.340 -0.004 0.000 0.276 220 L C -1.575 175.340 176.870 0.075 0.000 0.997 220 L CA -0.928 53.996 54.840 0.141 0.000 0.838 220 L CB -0.014 42.092 42.059 0.079 0.000 1.224 220 L HN 0.139 nan 8.230 nan 0.000 0.416 221 F N 3.278 123.264 119.950 0.061 0.000 2.410 221 F HA 0.335 4.859 4.527 -0.005 0.000 0.349 221 F C 0.549 176.375 175.800 0.044 0.000 1.117 221 F CA -0.281 57.732 58.000 0.023 0.000 1.104 221 F CB 1.240 40.157 39.000 -0.139 0.000 1.122 221 F HN 0.435 nan 8.300 nan 0.000 0.483 222 D N 4.259 124.766 120.400 0.178 0.000 2.396 222 D HA 0.112 4.749 4.640 -0.004 0.000 0.225 222 D C -1.270 175.181 176.300 0.251 0.000 1.121 222 D CA -0.130 53.949 54.000 0.130 0.000 0.853 222 D CB 0.219 41.016 40.800 -0.005 0.000 1.043 222 D HN 0.152 nan 8.370 nan 0.000 0.500 223 F N 3.455 123.416 119.950 0.019 0.000 2.310 223 F HA 0.475 4.999 4.527 -0.005 0.000 0.365 223 F C 0.478 176.212 175.800 -0.112 0.000 1.080 223 F CA -1.390 56.609 58.000 -0.001 0.000 1.187 223 F CB 0.757 39.729 39.000 -0.046 0.000 1.465 223 F HN 0.465 nan 8.300 nan 0.000 0.496 224 A N 3.320 126.086 122.820 -0.091 0.000 2.390 224 A HA 0.187 4.505 4.320 -0.004 0.000 0.232 224 A C -0.242 176.910 177.584 -0.718 0.000 1.233 224 A CA 0.217 51.982 52.037 -0.452 0.000 0.907 224 A CB -0.242 18.392 19.000 -0.609 0.000 0.967 224 A HN 0.497 nan 8.150 nan 0.000 0.512 225 Y N 0.073 120.272 120.300 -0.168 0.000 2.698 225 Y HA 0.294 4.841 4.550 -0.005 0.000 0.261 225 Y C 0.585 176.473 175.900 -0.019 0.000 1.104 225 Y CA -0.778 57.271 58.100 -0.085 0.000 1.145 225 Y CB 0.067 38.481 38.460 -0.077 0.000 1.191 225 Y HN 0.366 nan 8.280 nan 0.000 0.564 226 Q N 0.652 120.271 119.800 -0.301 0.000 2.274 226 Q HA 0.342 4.679 4.340 -0.004 0.000 0.280 226 Q C 1.113 177.120 176.000 0.013 0.000 1.047 226 Q CA 1.447 57.033 55.803 -0.362 0.000 0.907 226 Q CB 0.345 28.626 28.738 -0.761 0.000 1.171 226 Q HN 0.818 nan 8.270 nan 0.000 0.381 227 G N 3.322 112.147 108.800 0.042 0.000 2.218 227 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.216 227 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.216 227 G C 0.140 174.975 174.900 -0.109 0.000 0.994 227 G CA 0.031 45.086 45.100 -0.075 0.000 0.637 227 G HN 0.654 nan 8.290 nan 0.000 0.505 228 F N 1.454 121.407 119.950 0.004 0.000 2.765 228 F HA 0.605 5.131 4.527 -0.002 0.000 0.302 228 F C 2.331 178.144 175.800 0.023 0.000 1.111 228 F CA 1.154 59.158 58.000 0.007 0.000 1.359 228 F CB 0.319 39.349 39.000 0.051 0.000 1.097 228 F HN 0.376 nan 8.300 nan 0.000 0.577 229 A N 0.374 123.323 122.820 0.215 0.000 1.919 229 A HA 0.209 4.526 4.320 -0.004 0.000 0.211 229 A C 1.993 179.643 177.584 0.111 0.000 1.310 229 A CA 0.559 52.700 52.037 0.173 0.000 0.651 229 A CB 0.035 19.163 19.000 0.213 0.000 0.996 229 A HN 0.250 nan 8.150 nan 0.000 0.479 230 R N -2.207 118.349 120.500 0.093 0.000 2.492 230 R HA 0.432 4.769 4.340 -0.004 0.000 0.219 230 R C 0.550 176.857 176.300 0.012 0.000 0.886 230 R CA 0.628 56.761 56.100 0.054 0.000 1.003 230 R CB 1.308 31.651 30.300 0.072 0.000 1.345 230 R HN 0.663 nan 8.270 nan 0.000 0.631 234 E N 0.923 121.142 120.200 0.032 0.000 2.106 234 E HA -0.113 4.234 4.350 -0.004 0.000 0.192 234 E C 1.659 178.287 176.600 0.047 0.000 0.984 234 E CA 1.520 57.942 56.400 0.037 0.000 0.806 234 E CB 0.090 29.803 29.700 0.022 0.000 0.750 234 E HN 0.609 nan 8.360 nan 0.000 0.458 235 E N -0.107 120.123 120.200 0.051 0.000 2.481 235 E HA -0.097 4.251 4.350 -0.004 0.000 0.195 235 E C 0.445 177.109 176.600 0.105 0.000 1.047 235 E CA 0.625 57.064 56.400 0.065 0.000 0.867 235 E CB 0.166 29.902 29.700 0.061 0.000 0.858 235 E HN 0.166 nan 8.360 nan 0.000 0.513 236 D N 1.407 121.891 120.400 0.141 0.000 2.333 236 D HA 0.095 4.732 4.640 -0.004 0.000 0.208 236 D C 1.570 178.045 176.300 0.293 0.000 0.984 236 D CA 0.942 55.088 54.000 0.244 0.000 0.873 236 D CB 0.268 41.226 40.800 0.262 0.000 0.935 236 D HN 0.301 nan 8.370 nan 0.000 0.521 237 A N 0.239 123.164 122.820 0.175 0.000 2.218 237 A HA -0.000 4.317 4.320 -0.004 0.000 0.209 237 A C 1.860 179.322 177.584 -0.204 0.000 1.168 237 A CA 0.290 52.321 52.037 -0.010 0.000 0.804 237 A CB -0.181 18.842 19.000 0.038 0.000 0.834 237 A HN 0.069 nan 8.150 nan 0.000 0.482 238 E N -0.026 120.103 120.200 -0.118 0.000 2.065 238 E HA -0.225 4.123 4.350 -0.004 0.000 0.201 238 E C 2.108 178.529 176.600 -0.298 0.000 1.016 238 E CA 1.378 57.700 56.400 -0.129 0.000 0.818 238 E CB -0.329 29.362 29.700 -0.015 0.000 0.749 238 E HN 0.606 nan 8.360 nan 0.000 0.453 239 G N 1.269 109.689 108.800 -0.633 0.000 2.459 239 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.217 239 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.217 239 G C 1.507 175.861 174.900 -0.910 0.000 1.183 239 G CA 0.578 44.875 45.100 -1.339 0.000 0.776 239 G HN 0.221 nan 8.290 nan 0.000 0.552 240 L N 0.249 120.820 121.223 -1.086 0.000 2.042 240 L HA -0.065 4.273 4.340 -0.004 0.000 0.210 240 L C 3.075 179.638 176.870 -0.511 0.000 1.076 240 L CA 1.418 55.508 54.840 -1.251 0.000 0.749 240 L CB -0.287 40.943 42.059 -1.383 0.000 0.893 240 L HN 0.224 nan 8.230 nan 0.000 0.432 241 R N -0.423 119.888 120.500 -0.315 0.000 2.148 241 R HA -0.114 4.223 4.340 -0.004 0.000 0.227 241 R C 2.163 178.452 176.300 -0.019 0.000 1.103 241 R CA 1.136 57.185 56.100 -0.085 0.000 0.983 241 R CB -0.301 29.972 30.300 -0.044 0.000 0.874 241 R HN 0.462 nan 8.270 nan 0.000 0.451 242 A N 0.420 123.230 122.820 -0.016 0.000 1.929 242 A HA -0.087 4.230 4.320 -0.004 0.000 0.216 242 A C 1.785 179.441 177.584 0.120 0.000 1.176 242 A CA 0.802 52.876 52.037 0.061 0.000 0.628 242 A CB -0.398 18.660 19.000 0.096 0.000 0.816 242 A HN 0.143 nan 8.150 nan 0.000 0.444 243 F N 0.366 120.292 119.950 -0.040 0.000 2.146 243 F HA -0.069 4.454 4.527 -0.005 0.000 0.298 243 F C 2.744 178.589 175.800 0.076 0.000 1.096 243 F CA 0.960 58.987 58.000 0.045 0.000 1.275 243 F CB -0.433 38.564 39.000 -0.005 0.000 1.008 243 F HN 0.255 nan 8.300 nan 0.000 0.480 244 A N -0.304 122.615 122.820 0.164 0.000 1.972 244 A HA -0.062 4.255 4.320 -0.004 0.000 0.219 244 A C 2.353 179.964 177.584 0.046 0.000 1.169 244 A CA 1.607 53.691 52.037 0.078 0.000 0.635 244 A CB -1.190 17.830 19.000 0.033 0.000 0.810 244 A HN 0.303 nan 8.150 nan 0.000 0.446 245 A N -0.892 121.959 122.820 0.051 0.000 2.014 245 A HA 0.010 4.328 4.320 -0.004 0.000 0.218 245 A C 2.108 179.707 177.584 0.025 0.000 1.163 245 A CA 1.601 53.651 52.037 0.021 0.000 0.652 245 A CB -0.329 18.680 19.000 0.015 0.000 0.808 245 A HN 0.487 nan 8.150 nan 0.000 0.449 246 M N -0.942 118.698 119.600 0.068 0.000 2.534 246 M HA 0.164 4.641 4.480 -0.004 0.000 0.263 246 M C 0.244 176.539 176.300 -0.007 0.000 1.152 246 M CA 0.480 55.784 55.300 0.008 0.000 1.145 246 M CB -0.526 32.047 32.600 -0.045 0.000 1.333 246 M HN 0.354 nan 8.290 nan 0.000 0.477 247 H N 0.898 119.973 119.070 0.009 0.000 2.496 247 H HA 0.263 4.816 4.556 -0.005 0.000 0.342 247 H C 0.426 175.767 175.328 0.022 0.000 1.170 247 H CA -0.200 55.872 56.048 0.040 0.000 1.274 247 H CB 1.910 31.747 29.762 0.125 0.000 1.538 247 H HN 0.086 nan 8.280 nan 0.000 0.542 248 K N 0.925 121.409 120.400 0.140 0.000 2.242 248 K HA 0.068 4.386 4.320 -0.004 0.000 0.200 248 K C -0.075 176.588 176.600 0.104 0.000 1.050 248 K CA 0.739 57.074 56.287 0.079 0.000 0.981 248 K CB 0.558 33.086 32.500 0.046 0.000 0.795 248 K HN 0.607 nan 8.250 nan 0.000 0.477 249 E N 0.849 121.155 120.200 0.176 0.000 2.317 249 E HA 0.544 4.891 4.350 -0.004 0.000 0.270 249 E C -1.263 175.473 176.600 0.226 0.000 0.885 249 E CA -0.957 55.549 56.400 0.177 0.000 0.760 249 E CB 2.203 32.008 29.700 0.175 0.000 1.227 249 E HN -0.036 nan 8.360 nan 0.000 0.434 250 L N -1.748 119.588 121.223 0.189 0.000 2.921 250 L HA 0.573 4.910 4.340 -0.004 0.000 0.261 250 L C -1.692 175.296 176.870 0.196 0.000 0.984 250 L CA -0.731 54.232 54.840 0.205 0.000 0.951 250 L CB 0.578 42.756 42.059 0.199 0.000 1.495 250 L HN 0.536 nan 8.230 nan 0.000 0.414 251 I N 1.080 121.782 120.570 0.220 0.000 2.474 251 I HA 0.789 4.957 4.170 -0.004 0.000 0.294 251 I C -0.830 175.419 176.117 0.220 0.000 1.005 251 I CA -0.959 60.462 61.300 0.202 0.000 1.113 251 I CB 2.223 40.346 38.000 0.205 0.000 1.289 251 I HN 0.438 nan 8.210 nan 0.000 0.436 252 V N 4.795 124.818 119.914 0.180 0.000 2.444 252 V HA 0.691 4.809 4.120 -0.004 0.000 0.294 252 V C -0.049 176.122 176.094 0.130 0.000 1.022 252 V CA -0.705 61.688 62.300 0.155 0.000 0.850 252 V CB 1.582 33.443 31.823 0.063 0.000 0.992 252 V HN 0.800 nan 8.190 nan 0.000 0.426 253 A N 3.704 126.611 122.820 0.144 0.000 2.322 253 A HA 0.750 5.067 4.320 -0.004 0.000 0.327 253 A C 0.302 177.925 177.584 0.064 0.000 1.394 253 A CA -0.283 51.820 52.037 0.111 0.000 0.921 253 A CB 0.527 19.608 19.000 0.136 0.000 1.153 253 A HN 1.024 nan 8.150 nan 0.000 0.523 254 S N 1.720 117.416 115.700 -0.006 0.000 2.593 254 S HA 0.798 5.265 4.470 -0.004 0.000 0.297 254 S C -0.094 174.362 174.600 -0.240 0.000 1.112 254 S CA -0.462 57.665 58.200 -0.122 0.000 1.043 254 S CB 1.719 64.807 63.200 -0.187 0.000 1.054 254 S HN 0.785 nan 8.310 nan 0.000 0.516 255 S N 0.611 116.101 115.700 -0.349 0.000 2.513 255 S HA 0.632 5.099 4.470 -0.004 0.000 0.299 255 S C -1.323 173.033 174.600 -0.406 0.000 1.087 255 S CA -0.570 57.434 58.200 -0.327 0.000 1.012 255 S CB 0.692 63.724 63.200 -0.280 0.000 1.044 255 S HN 0.726 nan 8.310 nan 0.000 0.485 256 Y N 1.738 121.998 120.300 -0.067 0.000 2.612 256 Y HA 0.323 4.870 4.550 -0.005 0.000 0.250 256 Y C 2.081 177.964 175.900 -0.029 0.000 1.175 256 Y CA -0.226 57.865 58.100 -0.015 0.000 1.205 256 Y CB 0.183 38.570 38.460 -0.120 0.000 1.201 256 Y HN 0.556 nan 8.280 nan 0.000 0.532 257 S N 0.174 115.871 115.700 -0.006 0.000 2.368 257 S HA -0.165 4.302 4.470 -0.004 0.000 0.225 257 S C 1.856 176.238 174.600 -0.362 0.000 1.030 257 S CA 1.691 59.804 58.200 -0.145 0.000 0.999 257 S CB 0.077 63.234 63.200 -0.070 0.000 0.844 257 S HN 0.374 nan 8.310 nan 0.000 0.459 258 K N 1.562 121.856 120.400 -0.177 0.000 2.168 258 K HA 0.119 4.436 4.320 -0.004 0.000 0.201 258 K C 1.677 178.432 176.600 0.258 0.000 1.049 258 K CA 0.968 57.221 56.287 -0.057 0.000 0.974 258 K CB -0.158 32.200 32.500 -0.238 0.000 0.792 258 K HN 0.565 nan 8.250 nan 0.000 0.463 259 N N -0.566 118.347 118.700 0.354 0.000 2.515 259 N HA -0.074 4.663 4.740 -0.004 0.000 0.185 259 N C 0.584 176.225 175.510 0.220 0.000 1.109 259 N CA 0.609 53.880 53.050 0.369 0.000 0.903 259 N CB 0.116 38.838 38.487 0.392 0.000 0.969 259 N HN 0.053 nan 8.380 nan 0.000 0.450 260 F N -0.143 119.881 119.950 0.124 0.000 2.746 260 F HA 0.383 4.909 4.527 -0.002 0.000 0.320 260 F C 1.449 177.211 175.800 -0.063 0.000 1.097 260 F CA -0.038 57.992 58.000 0.050 0.000 1.195 260 F CB 0.899 39.829 39.000 -0.115 0.000 1.056 260 F HN 0.090 nan 8.300 nan 0.000 0.562 261 G N 1.492 110.242 108.800 -0.082 0.000 2.283 261 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.280 261 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.280 261 G C 0.552 175.282 174.900 -0.284 0.000 1.029 261 G CA 0.451 45.381 45.100 -0.284 0.000 0.840 261 G HN 0.415 nan 8.290 nan 0.000 0.505 262 L N -0.444 120.611 121.223 -0.280 0.000 2.848 262 L HA 0.280 4.617 4.340 -0.004 0.000 0.240 262 L C 2.181 179.001 176.870 -0.083 0.000 1.232 262 L CA -0.777 54.002 54.840 -0.103 0.000 1.031 262 L CB -0.339 41.701 42.059 -0.031 0.000 1.338 262 L HN 0.311 nan 8.230 nan 0.000 0.509 263 Y N 0.840 121.175 120.300 0.060 0.000 2.064 263 Y HA -0.431 4.116 4.550 -0.005 0.000 0.262 263 Y C 2.453 178.362 175.900 0.016 0.000 1.243 263 Y CA 2.088 60.206 58.100 0.029 0.000 1.096 263 Y CB -0.888 37.583 38.460 0.018 0.000 0.915 263 Y HN 0.561 nan 8.280 nan 0.000 0.505 264 N N -0.348 118.466 118.700 0.189 0.000 2.398 264 N HA -0.080 4.657 4.740 -0.004 0.000 0.188 264 N C 0.789 176.328 175.510 0.048 0.000 1.122 264 N CA 0.893 54.002 53.050 0.098 0.000 0.866 264 N CB -0.347 38.188 38.487 0.079 0.000 0.970 264 N HN 0.442 nan 8.380 nan 0.000 0.462 265 E N 0.586 120.813 120.200 0.045 0.000 2.385 265 E HA 0.042 4.390 4.350 -0.004 0.000 0.194 265 E C -0.246 176.344 176.600 -0.016 0.000 1.013 265 E CA 0.005 56.419 56.400 0.023 0.000 0.866 265 E CB 0.074 29.810 29.700 0.060 0.000 0.832 265 E HN 0.146 nan 8.360 nan 0.000 0.500 266 R N -0.105 120.387 120.500 -0.013 0.000 2.873 266 R HA -0.110 4.227 4.340 -0.004 0.000 0.281 266 R C -0.977 175.284 176.300 -0.064 0.000 0.933 266 R CA 0.189 56.267 56.100 -0.037 0.000 0.712 266 R CB -2.873 27.387 30.300 -0.065 0.000 1.780 266 R HN -0.058 nan 8.270 nan 0.000 0.488 267 V N 0.951 120.848 119.914 -0.028 0.000 2.376 267 V HA 0.891 5.009 4.120 -0.004 0.000 0.287 267 V C 1.032 177.204 176.094 0.129 0.000 1.015 267 V CA 0.028 62.330 62.300 0.003 0.000 0.834 267 V CB 2.137 33.956 31.823 -0.006 0.000 1.001 267 V HN 0.772 nan 8.190 nan 0.000 0.428 268 G N 2.808 111.693 108.800 0.142 0.000 2.749 268 G HA2 0.942 4.899 3.960 -0.004 0.000 0.300 268 G HA3 0.942 4.899 3.960 -0.004 0.000 0.300 268 G C -1.416 173.632 174.900 0.247 0.000 1.352 268 G CA -0.149 45.027 45.100 0.126 0.000 0.789 268 G HN 1.160 nan 8.290 nan 0.000 0.509 269 A N -1.752 121.153 122.820 0.142 0.000 2.594 269 A HA 0.624 4.941 4.320 -0.004 0.000 0.295 269 A C -1.319 176.340 177.584 0.124 0.000 1.071 269 A CA -0.345 51.815 52.037 0.205 0.000 0.685 269 A CB 1.453 20.601 19.000 0.246 0.000 1.285 269 A HN 1.694 nan 8.150 nan 0.000 0.405 270 C N 1.902 121.298 119.300 0.161 0.000 2.291 270 C HA 0.740 5.197 4.460 -0.004 0.000 0.322 270 C C 0.083 175.156 174.990 0.140 0.000 1.205 270 C CA 0.015 59.119 59.018 0.143 0.000 1.495 270 C CB -0.686 27.145 27.740 0.152 0.000 2.127 270 C HN 0.769 nan 8.230 nan 0.000 0.452 271 T N 6.457 121.074 114.554 0.105 0.000 2.749 271 T HA 0.429 4.777 4.350 -0.004 0.000 0.287 271 T C -0.520 174.238 174.700 0.097 0.000 0.970 271 T CA -0.143 62.013 62.100 0.093 0.000 0.980 271 T CB 0.911 69.845 68.868 0.109 0.000 0.924 271 T HN 0.554 nan 8.240 nan 0.000 0.456 272 L N 5.722 126.969 121.223 0.039 0.000 2.287 272 L HA 0.729 5.066 4.340 -0.004 0.000 0.287 272 L C -0.496 176.380 176.870 0.010 0.000 1.022 272 L CA -0.612 54.241 54.840 0.023 0.000 0.814 272 L CB 1.276 43.330 42.059 -0.009 0.000 1.217 272 L HN 0.474 nan 8.230 nan 0.000 0.420 273 V N 4.774 124.717 119.914 0.047 0.000 2.540 273 V HA 1.006 5.123 4.120 -0.004 0.000 0.302 273 V C -0.530 175.591 176.094 0.046 0.000 1.035 273 V CA 0.227 62.530 62.300 0.006 0.000 0.873 273 V CB 1.343 33.126 31.823 -0.066 0.000 0.992 273 V HN 1.045 nan 8.190 nan 0.000 0.428 274 A N 4.572 127.407 122.820 0.024 0.000 2.435 274 A HA 0.931 5.248 4.320 -0.004 0.000 0.296 274 A C 1.121 178.719 177.584 0.024 0.000 1.147 274 A CA -0.256 51.812 52.037 0.051 0.000 0.775 274 A CB 1.533 20.571 19.000 0.064 0.000 1.340 274 A HN 2.068 nan 8.150 nan 0.000 0.427 275 A N -0.130 122.710 122.820 0.034 0.000 2.076 275 A HA 0.183 4.500 4.320 -0.004 0.000 0.220 275 A C 0.664 178.248 177.584 -0.000 0.000 1.160 275 A CA 1.995 54.042 52.037 0.015 0.000 0.653 275 A CB -0.606 18.406 19.000 0.020 0.000 0.801 275 A HN 1.032 nan 8.150 nan 0.000 0.455 276 D N -4.105 116.298 120.400 0.004 0.000 2.671 276 D HA 0.165 4.803 4.640 -0.004 0.000 0.273 276 D C 0.359 176.658 176.300 -0.001 0.000 1.264 276 D CA 0.211 54.209 54.000 -0.004 0.000 0.788 276 D CB 0.319 41.119 40.800 -0.000 0.000 1.324 276 D HN -0.064 nan 8.370 nan 0.000 0.424 277 S N 0.259 115.954 115.700 -0.008 0.000 2.368 277 S HA -0.262 4.205 4.470 -0.004 0.000 0.226 277 S C 1.526 176.133 174.600 0.012 0.000 1.044 277 S CA 1.730 59.927 58.200 -0.006 0.000 1.062 277 S CB -0.407 62.787 63.200 -0.009 0.000 0.931 277 S HN 0.675 nan 8.310 nan 0.000 0.440 278 E N 1.007 121.218 120.200 0.018 0.000 2.085 278 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 278 E C 1.994 178.620 176.600 0.045 0.000 0.994 278 E CA 1.764 58.182 56.400 0.030 0.000 0.801 278 E CB -0.375 29.340 29.700 0.025 0.000 0.743 278 E HN 0.580 nan 8.360 nan 0.000 0.453 279 T N 0.971 115.552 114.554 0.045 0.000 2.701 279 T HA -0.130 4.218 4.350 -0.004 0.000 0.263 279 T C 1.977 176.728 174.700 0.085 0.000 1.040 279 T CA 1.292 63.430 62.100 0.064 0.000 1.147 279 T CB -0.612 68.290 68.868 0.058 0.000 0.865 279 T HN 0.082 nan 8.240 nan 0.000 0.426 280 V N 2.135 122.087 119.914 0.063 0.000 2.332 280 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 280 V C 2.084 178.238 176.094 0.101 0.000 1.055 280 V CA 2.166 64.504 62.300 0.064 0.000 1.038 280 V CB -0.659 31.164 31.823 0.000 0.000 0.651 280 V HN 0.371 nan 8.190 nan 0.000 0.450 281 D N -0.539 119.911 120.400 0.084 0.000 2.117 281 D HA -0.151 4.486 4.640 -0.004 0.000 0.197 281 D C 2.403 178.800 176.300 0.161 0.000 0.987 281 D CA 1.352 55.428 54.000 0.126 0.000 0.829 281 D CB -0.299 40.552 40.800 0.084 0.000 0.961 281 D HN 0.410 nan 8.370 nan 0.000 0.460 282 R N 0.302 120.878 120.500 0.126 0.000 2.073 282 R HA -0.047 4.290 4.340 -0.004 0.000 0.234 282 R C 2.243 178.641 176.300 0.163 0.000 1.134 282 R CA 1.228 57.400 56.100 0.121 0.000 0.952 282 R CB -0.284 30.074 30.300 0.096 0.000 0.850 282 R HN 0.115 nan 8.270 nan 0.000 0.433 283 A N 0.657 123.597 122.820 0.199 0.000 1.883 283 A HA -0.222 4.095 4.320 -0.004 0.000 0.217 283 A C 1.966 179.723 177.584 0.288 0.000 1.186 283 A CA 1.336 53.547 52.037 0.290 0.000 0.624 283 A CB -0.763 18.415 19.000 0.296 0.000 0.822 283 A HN 0.369 nan 8.150 nan 0.000 0.444 284 F N 1.973 121.946 119.950 0.037 0.000 2.171 284 F HA -0.197 4.328 4.527 -0.004 0.000 0.300 284 F C 2.825 178.636 175.800 0.017 0.000 1.090 284 F CA 1.630 59.615 58.000 -0.025 0.000 1.293 284 F CB -0.433 38.553 39.000 -0.022 0.000 1.013 284 F HN 0.355 nan 8.300 nan 0.000 0.486 285 S N -0.539 115.203 115.700 0.069 0.000 2.402 285 S HA -0.258 4.209 4.470 -0.004 0.000 0.233 285 S C 1.882 176.449 174.600 -0.055 0.000 1.030 285 S CA 1.308 59.492 58.200 -0.028 0.000 1.003 285 S CB -0.605 62.620 63.200 0.042 0.000 0.813 285 S HN 0.499 nan 8.310 nan 0.000 0.477 286 Q N 0.439 120.267 119.800 0.047 0.000 2.137 286 Q HA 0.141 4.479 4.340 -0.004 0.000 0.198 286 Q C 2.163 178.231 176.000 0.114 0.000 0.960 286 Q CA 1.224 57.094 55.803 0.112 0.000 0.847 286 Q CB -0.453 28.422 28.738 0.227 0.000 0.915 286 Q HN 0.743 nan 8.270 nan 0.000 0.448 287 M N 0.835 120.451 119.600 0.027 0.000 2.159 287 M HA -0.172 4.305 4.480 -0.004 0.000 0.263 287 M C 1.796 177.948 176.300 -0.246 0.000 1.063 287 M CA 1.513 56.730 55.300 -0.137 0.000 1.110 287 M CB 0.110 32.449 32.600 -0.436 0.000 1.374 287 M HN -0.050 nan 8.290 nan 0.000 0.411 288 K N -0.081 120.084 120.400 -0.392 0.000 2.097 288 K HA -0.086 4.231 4.320 -0.004 0.000 0.206 288 K C 1.973 178.455 176.600 -0.197 0.000 1.049 288 K CA 1.335 57.412 56.287 -0.350 0.000 0.933 288 K CB -0.269 32.009 32.500 -0.371 0.000 0.717 288 K HN 0.476 nan 8.250 nan 0.000 0.442 289 A N 1.435 124.180 122.820 -0.125 0.000 1.969 289 A HA -0.061 4.257 4.320 -0.004 0.000 0.218 289 A C 2.333 179.870 177.584 -0.079 0.000 1.169 289 A CA 1.628 53.615 52.037 -0.083 0.000 0.635 289 A CB -0.449 18.527 19.000 -0.040 0.000 0.810 289 A HN 0.315 nan 8.150 nan 0.000 0.445 290 A N 0.018 122.808 122.820 -0.051 0.000 1.933 290 A HA -0.069 4.248 4.320 -0.004 0.000 0.218 290 A C 2.089 179.597 177.584 -0.126 0.000 1.175 290 A CA 1.495 53.510 52.037 -0.036 0.000 0.628 290 A CB -0.552 18.482 19.000 0.057 0.000 0.814 290 A HN 0.491 nan 8.150 nan 0.000 0.444 291 I N -1.069 119.378 120.570 -0.205 0.000 2.142 291 I HA -0.240 3.928 4.170 -0.004 0.000 0.240 291 I C 2.620 178.474 176.117 -0.439 0.000 1.078 291 I CA 1.704 62.755 61.300 -0.415 0.000 1.343 291 I CB -0.242 37.537 38.000 -0.368 0.000 1.046 291 I HN 0.291 nan 8.210 nan 0.000 0.405 292 R N 1.762 122.098 120.500 -0.273 0.000 2.139 292 R HA -0.154 4.184 4.340 -0.004 0.000 0.243 292 R C 1.808 178.006 176.300 -0.170 0.000 1.145 292 R CA 1.869 57.844 56.100 -0.208 0.000 0.976 292 R CB -0.528 29.684 30.300 -0.146 0.000 0.866 292 R HN 0.389 nan 8.270 nan 0.000 0.449 293 A N -1.133 121.600 122.820 -0.145 0.000 2.278 293 A HA 0.107 4.425 4.320 -0.004 0.000 0.212 293 A C 1.369 178.899 177.584 -0.090 0.000 1.213 293 A CA 0.489 52.470 52.037 -0.093 0.000 0.840 293 A CB -0.560 18.404 19.000 -0.060 0.000 0.866 293 A HN 0.612 nan 8.150 nan 0.000 0.489 294 N N -1.504 117.097 118.700 -0.165 0.000 2.784 294 N HA 0.105 4.843 4.740 -0.004 0.000 0.227 294 N C 0.993 176.463 175.510 -0.065 0.000 1.109 294 N CA 0.574 53.549 53.050 -0.125 0.000 1.184 294 N CB 0.194 38.581 38.487 -0.167 0.000 1.554 294 N HN 0.360 nan 8.380 nan 0.000 0.589 295 Y N -0.802 119.498 120.300 0.001 0.000 2.557 295 Y HA 0.581 5.129 4.550 -0.004 0.000 0.247 295 Y C 1.088 176.988 175.900 -0.001 0.000 1.164 295 Y CA -0.005 58.098 58.100 0.004 0.000 1.218 295 Y CB 0.023 38.489 38.460 0.010 0.000 1.210 295 Y HN 0.207 nan 8.280 nan 0.000 0.529 296 S N 0.650 116.228 115.700 -0.203 0.000 2.260 296 S HA -0.267 4.200 4.470 -0.004 0.000 0.243 296 S C 0.441 175.006 174.600 -0.059 0.000 1.065 296 S CA 1.838 59.962 58.200 -0.127 0.000 2.199 296 S CB -1.831 61.325 63.200 -0.073 0.000 1.307 296 S HN 1.202 nan 8.310 nan 0.000 0.497 297 S N 2.413 118.209 115.700 0.160 0.000 2.595 297 S HA 0.832 5.300 4.470 -0.004 0.000 0.281 297 S C -3.317 171.480 174.600 0.329 0.000 1.117 297 S CA -1.054 57.277 58.200 0.217 0.000 0.873 297 S CB 2.511 65.799 63.200 0.146 0.000 1.108 297 S HN 0.582 nan 8.310 nan 0.000 0.477 298 P HA 0.505 nan 4.420 nan 0.000 0.282 298 P C -2.934 174.356 177.300 -0.017 0.000 1.259 298 P CA -2.020 61.105 63.100 0.042 0.000 0.826 298 P CB -0.561 31.139 31.700 -0.001 0.000 1.064 299 P HA 0.132 nan 4.420 nan 0.000 0.276 299 P C 0.479 177.726 177.300 -0.089 0.000 1.253 299 P CA 0.003 63.062 63.100 -0.067 0.000 0.766 299 P CB 0.489 32.139 31.700 -0.083 0.000 0.845 300 A N 3.616 126.402 122.820 -0.055 0.000 1.858 300 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 300 A C 2.042 179.573 177.584 -0.087 0.000 1.190 300 A CA 1.872 53.863 52.037 -0.077 0.000 0.617 300 A CB -1.756 17.216 19.000 -0.047 0.000 0.827 300 A HN 0.656 nan 8.150 nan 0.000 0.443 301 H N -0.589 118.416 119.070 -0.107 0.000 2.522 301 H HA -0.219 4.335 4.556 -0.004 0.000 0.289 301 H C 2.221 177.473 175.328 -0.127 0.000 1.070 301 H CA 2.994 58.984 56.048 -0.097 0.000 1.128 301 H CB -0.807 28.912 29.762 -0.072 0.000 1.440 301 H HN 0.354 nan 8.280 nan 0.000 0.651 302 G N -0.760 107.993 108.800 -0.078 0.000 2.475 302 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.220 302 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.220 302 G C 1.789 176.503 174.900 -0.309 0.000 1.125 302 G CA 1.270 46.265 45.100 -0.174 0.000 0.755 302 G HN 0.694 nan 8.290 nan 0.000 0.565 303 A N 0.454 123.065 122.820 -0.347 0.000 1.970 303 A HA 0.160 4.477 4.320 -0.004 0.000 0.216 303 A C 2.666 180.043 177.584 -0.344 0.000 1.170 303 A CA 1.903 53.638 52.037 -0.503 0.000 0.645 303 A CB -0.333 18.202 19.000 -0.775 0.000 0.816 303 A HN 0.290 nan 8.150 nan 0.000 0.447 304 S N -0.250 115.283 115.700 -0.280 0.000 2.402 304 S HA -0.100 4.367 4.470 -0.004 0.000 0.229 304 S C 1.856 176.317 174.600 -0.230 0.000 1.021 304 S CA 1.221 59.299 58.200 -0.204 0.000 0.974 304 S CB -0.381 62.718 63.200 -0.168 0.000 0.800 304 S HN 0.333 nan 8.310 nan 0.000 0.484 305 V N 1.737 121.458 119.914 -0.321 0.000 2.220 305 V HA -0.185 3.933 4.120 -0.004 0.000 0.246 305 V C 2.375 178.265 176.094 -0.341 0.000 1.049 305 V CA 1.751 63.869 62.300 -0.302 0.000 1.003 305 V CB -0.854 30.785 31.823 -0.306 0.000 0.634 305 V HN 0.353 nan 8.190 nan 0.000 0.444 306 V N 0.383 119.981 119.914 -0.527 0.000 2.324 306 V HA -0.317 3.800 4.120 -0.004 0.000 0.250 306 V C 2.685 178.481 176.094 -0.496 0.000 1.060 306 V CA 2.216 64.016 62.300 -0.832 0.000 1.042 306 V CB -1.326 29.796 31.823 -1.167 0.000 0.650 306 V HN 0.586 nan 8.190 nan 0.000 0.450 307 A N -0.554 122.109 122.820 -0.262 0.000 1.933 307 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 307 A C 2.397 179.878 177.584 -0.171 0.000 1.175 307 A CA 2.450 54.392 52.037 -0.158 0.000 0.628 307 A CB -0.920 18.058 19.000 -0.038 0.000 0.814 307 A HN 0.506 nan 8.150 nan 0.000 0.444 308 T N 0.286 114.730 114.554 -0.182 0.000 2.708 308 T HA -0.078 4.269 4.350 -0.004 0.000 0.266 308 T C 1.806 176.389 174.700 -0.196 0.000 1.037 308 T CA 1.528 63.509 62.100 -0.198 0.000 1.146 308 T CB -0.370 68.382 68.868 -0.193 0.000 0.865 308 T HN 0.433 nan 8.240 nan 0.000 0.435 309 I N 0.730 121.191 120.570 -0.181 0.000 2.163 309 I HA -0.107 4.060 4.170 -0.004 0.000 0.240 309 I C 2.233 178.278 176.117 -0.120 0.000 1.081 309 I CA 1.247 62.472 61.300 -0.125 0.000 1.353 309 I CB -0.426 37.525 38.000 -0.082 0.000 1.054 309 I HN 0.178 nan 8.210 nan 0.000 0.407 310 L N -0.133 120.980 121.223 -0.184 0.000 2.265 310 L HA -0.177 4.160 4.340 -0.004 0.000 0.215 310 L C 2.438 179.249 176.870 -0.097 0.000 1.117 310 L CA 0.939 55.691 54.840 -0.147 0.000 0.782 310 L CB -0.485 41.440 42.059 -0.224 0.000 0.914 310 L HN 0.179 nan 8.230 nan 0.000 0.441 311 S N -1.066 114.566 115.700 -0.113 0.000 2.478 311 S HA 0.013 4.481 4.470 -0.004 0.000 0.222 311 S C 0.860 175.409 174.600 -0.084 0.000 1.008 311 S CA 0.098 58.243 58.200 -0.092 0.000 0.928 311 S CB -0.130 63.009 63.200 -0.101 0.000 0.781 311 S HN 0.343 nan 8.310 nan 0.000 0.518 312 N N 1.378 120.021 118.700 -0.094 0.000 2.408 312 N HA 0.142 4.879 4.740 -0.004 0.000 0.280 312 N C -0.344 175.140 175.510 -0.044 0.000 1.002 312 N CA -0.162 52.837 53.050 -0.086 0.000 0.907 312 N CB 1.425 39.833 38.487 -0.131 0.000 1.161 312 N HN -0.138 nan 8.380 nan 0.000 0.488 313 D N 2.769 123.149 120.400 -0.032 0.000 2.123 313 D HA -0.112 4.525 4.640 -0.004 0.000 0.196 313 D C 1.509 177.806 176.300 -0.005 0.000 0.992 313 D CA 1.352 55.345 54.000 -0.012 0.000 0.833 313 D CB -0.047 40.746 40.800 -0.012 0.000 0.954 313 D HN 0.688 nan 8.370 nan 0.000 0.455 314 A N 0.767 123.578 122.820 -0.015 0.000 1.832 314 A HA -0.102 4.215 4.320 -0.004 0.000 0.214 314 A C 2.407 179.993 177.584 0.003 0.000 1.200 314 A CA 0.901 52.932 52.037 -0.009 0.000 0.610 314 A CB -0.979 18.012 19.000 -0.016 0.000 0.842 314 A HN 0.194 nan 8.150 nan 0.000 0.444 315 L N -0.844 120.376 121.223 -0.005 0.000 2.081 315 L HA -0.244 4.093 4.340 -0.004 0.000 0.212 315 L C 2.818 179.736 176.870 0.079 0.000 1.080 315 L CA 1.934 56.785 54.840 0.018 0.000 0.754 315 L CB -0.429 41.617 42.059 -0.022 0.000 0.893 315 L HN 0.520 nan 8.230 nan 0.000 0.433 316 R N 0.151 120.698 120.500 0.079 0.000 2.092 316 R HA -0.148 4.189 4.340 -0.004 0.000 0.231 316 R C 2.339 178.738 176.300 0.165 0.000 1.119 316 R CA 1.263 57.471 56.100 0.180 0.000 0.970 316 R CB -0.202 30.179 30.300 0.135 0.000 0.864 316 R HN 0.320 nan 8.270 nan 0.000 0.440 317 A N 1.076 123.934 122.820 0.064 0.000 1.877 317 A HA -0.148 4.169 4.320 -0.004 0.000 0.216 317 A C 2.137 179.707 177.584 -0.024 0.000 1.186 317 A CA 1.555 53.595 52.037 0.005 0.000 0.620 317 A CB -0.522 18.476 19.000 -0.004 0.000 0.822 317 A HN 0.371 nan 8.150 nan 0.000 0.443 318 I N -2.419 118.154 120.570 0.006 0.000 2.142 318 I HA -0.269 3.898 4.170 -0.004 0.000 0.240 318 I C 2.417 178.507 176.117 -0.045 0.000 1.078 318 I CA 1.711 63.003 61.300 -0.014 0.000 1.343 318 I CB -0.449 37.561 38.000 0.016 0.000 1.046 318 I HN 0.731 nan 8.210 nan 0.000 0.405 319 W N 2.461 123.677 121.300 -0.139 0.000 2.302 319 W HA -0.270 4.391 4.660 0.001 0.000 0.320 319 W C 2.407 178.769 176.519 -0.261 0.000 1.241 319 W CA 1.933 59.143 57.345 -0.225 0.000 1.264 319 W CB -0.370 28.931 29.460 -0.266 0.000 1.154 319 W HN 0.086 nan 8.180 nan 0.000 0.483 320 E N -0.355 119.466 120.200 -0.631 0.000 2.118 320 E HA -0.327 4.020 4.350 -0.004 0.000 0.195 320 E C 1.985 178.231 176.600 -0.591 0.000 0.992 320 E CA 1.726 57.630 56.400 -0.827 0.000 0.804 320 E CB -0.458 28.986 29.700 -0.427 0.000 0.741 320 E HN 0.318 nan 8.360 nan 0.000 0.458 321 Q N 1.347 120.926 119.800 -0.368 0.000 2.046 321 Q HA -0.171 4.166 4.340 -0.004 0.000 0.200 321 Q C 1.700 177.516 176.000 -0.305 0.000 0.975 321 Q CA 1.678 57.319 55.803 -0.270 0.000 0.836 321 Q CB -0.046 28.594 28.738 -0.162 0.000 0.896 321 Q HN 0.307 nan 8.270 nan 0.000 0.428 322 E N -0.196 119.812 120.200 -0.320 0.000 2.118 322 E HA -0.207 4.140 4.350 -0.004 0.000 0.195 322 E C 1.924 178.259 176.600 -0.442 0.000 0.992 322 E CA 1.144 57.364 56.400 -0.301 0.000 0.804 322 E CB -0.288 29.281 29.700 -0.218 0.000 0.741 322 E HN 0.281 nan 8.360 nan 0.000 0.458 323 L N 1.249 122.071 121.223 -0.668 0.000 2.044 323 L HA -0.126 4.211 4.340 -0.004 0.000 0.205 323 L C 2.650 179.158 176.870 -0.604 0.000 1.075 323 L CA 2.294 56.671 54.840 -0.771 0.000 0.747 323 L CB -0.847 40.560 42.059 -1.086 0.000 0.903 323 L HN 0.124 nan 8.230 nan 0.000 0.435 324 T N -2.089 112.174 114.554 -0.484 0.000 2.833 324 T HA -0.177 4.170 4.350 -0.004 0.000 0.269 324 T C 1.602 176.149 174.700 -0.256 0.000 1.054 324 T CA 1.671 63.569 62.100 -0.337 0.000 1.135 324 T CB -0.435 68.278 68.868 -0.258 0.000 0.869 324 T HN 0.413 nan 8.240 nan 0.000 0.466 325 D N 0.842 121.094 120.400 -0.246 0.000 2.097 325 D HA -0.016 4.621 4.640 -0.004 0.000 0.197 325 D C 2.227 178.436 176.300 -0.150 0.000 0.984 325 D CA 1.145 55.052 54.000 -0.155 0.000 0.826 325 D CB -0.405 40.325 40.800 -0.116 0.000 0.973 325 D HN 0.461 nan 8.370 nan 0.000 0.460 326 M N 0.197 119.605 119.600 -0.319 0.000 2.073 326 M HA -0.200 4.278 4.480 -0.004 0.000 0.258 326 M C 2.383 178.563 176.300 -0.199 0.000 1.070 326 M CA 1.403 56.418 55.300 -0.475 0.000 1.103 326 M CB -0.303 31.763 32.600 -0.891 0.000 1.321 326 M HN -0.050 nan 8.290 nan 0.000 0.405 327 R N 0.469 120.805 120.500 -0.272 0.000 2.096 327 R HA -0.185 4.152 4.340 -0.004 0.000 0.235 327 R C 1.998 178.287 176.300 -0.019 0.000 1.127 327 R CA 1.755 57.783 56.100 -0.120 0.000 0.968 327 R CB -0.121 30.061 30.300 -0.197 0.000 0.861 327 R HN 0.501 nan 8.270 nan 0.000 0.440 328 Q N -0.294 119.480 119.800 -0.043 0.000 2.123 328 Q HA -0.144 4.193 4.340 -0.004 0.000 0.199 328 Q C 2.228 178.252 176.000 0.039 0.000 0.966 328 Q CA 1.377 57.176 55.803 -0.005 0.000 0.845 328 Q CB -0.140 28.582 28.738 -0.027 0.000 0.907 328 Q HN 0.312 nan 8.270 nan 0.000 0.439 329 R N 0.902 121.446 120.500 0.074 0.000 2.081 329 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 329 R C 2.081 178.452 176.300 0.118 0.000 1.131 329 R CA 1.177 57.344 56.100 0.112 0.000 0.960 329 R CB -0.174 30.239 30.300 0.190 0.000 0.856 329 R HN 0.237 nan 8.270 nan 0.000 0.436 330 I N 0.974 121.639 120.570 0.158 0.000 2.226 330 I HA -0.314 3.853 4.170 -0.004 0.000 0.245 330 I C 2.320 178.489 176.117 0.087 0.000 1.100 330 I CA 1.518 62.900 61.300 0.137 0.000 1.374 330 I CB -0.281 37.826 38.000 0.178 0.000 1.057 330 I HN 0.316 nan 8.210 nan 0.000 0.413 331 Q N 0.421 120.266 119.800 0.076 0.000 2.170 331 Q HA -0.241 4.096 4.340 -0.004 0.000 0.203 331 Q C 2.214 178.247 176.000 0.055 0.000 0.976 331 Q CA 1.506 57.347 55.803 0.062 0.000 0.858 331 Q CB -0.387 28.381 28.738 0.050 0.000 0.907 331 Q HN 0.539 nan 8.270 nan 0.000 0.433 332 R N 0.480 121.010 120.500 0.050 0.000 2.066 332 R HA -0.097 4.240 4.340 -0.004 0.000 0.232 332 R C 2.058 178.386 176.300 0.047 0.000 1.131 332 R CA 1.378 57.503 56.100 0.042 0.000 0.955 332 R CB -0.181 30.140 30.300 0.034 0.000 0.851 332 R HN 0.080 nan 8.270 nan 0.000 0.432 333 M N 1.730 121.358 119.600 0.047 0.000 2.195 333 M HA -0.176 4.302 4.480 -0.004 0.000 0.260 333 M C 2.342 178.685 176.300 0.072 0.000 1.066 333 M CA 1.838 57.162 55.300 0.040 0.000 1.089 333 M CB -0.996 31.610 32.600 0.011 0.000 1.377 333 M HN 0.403 nan 8.290 nan 0.000 0.411 334 R N -0.162 120.385 120.500 0.079 0.000 2.119 334 R HA -0.089 4.248 4.340 -0.004 0.000 0.222 334 R C 1.696 178.069 176.300 0.121 0.000 1.088 334 R CA 0.921 57.093 56.100 0.120 0.000 0.984 334 R CB -0.367 30.002 30.300 0.115 0.000 0.884 334 R HN 0.431 nan 8.270 nan 0.000 0.447 335 Q N 0.932 120.776 119.800 0.074 0.000 2.083 335 Q HA -0.089 4.248 4.340 -0.004 0.000 0.198 335 Q C 2.260 178.281 176.000 0.036 0.000 0.969 335 Q CA 0.897 56.726 55.803 0.043 0.000 0.838 335 Q CB -0.269 28.488 28.738 0.030 0.000 0.900 335 Q HN 0.256 nan 8.270 nan 0.000 0.436 336 L N 0.733 121.988 121.223 0.053 0.000 2.043 336 L HA -0.193 4.144 4.340 -0.004 0.000 0.212 336 L C 2.183 179.095 176.870 0.070 0.000 1.075 336 L CA 1.588 56.456 54.840 0.046 0.000 0.752 336 L CB -0.722 41.364 42.059 0.045 0.000 0.891 336 L HN 0.103 nan 8.230 nan 0.000 0.432 337 F N -0.501 119.407 119.950 -0.069 0.000 2.102 337 F HA -0.171 4.353 4.527 -0.006 0.000 0.298 337 F C 2.422 178.135 175.800 -0.146 0.000 1.105 337 F CA 1.988 59.924 58.000 -0.106 0.000 1.239 337 F CB -0.821 38.120 39.000 -0.099 0.000 0.991 337 F HN 0.061 nan 8.300 nan 0.000 0.474 338 V N -0.365 119.373 119.914 -0.294 0.000 2.407 338 V HA -0.196 3.921 4.120 -0.004 0.000 0.245 338 V C 1.910 177.842 176.094 -0.269 0.000 1.041 338 V CA 2.363 64.411 62.300 -0.420 0.000 1.040 338 V CB -1.091 30.586 31.823 -0.243 0.000 0.671 338 V HN 0.450 nan 8.190 nan 0.000 0.455 339 N N 0.580 119.192 118.700 -0.147 0.000 2.069 339 N HA -0.173 4.564 4.740 -0.004 0.000 0.191 339 N C 1.847 177.287 175.510 -0.117 0.000 1.031 339 N CA 2.237 55.226 53.050 -0.101 0.000 0.852 339 N CB -0.383 38.072 38.487 -0.053 0.000 1.018 339 N HN 0.579 nan 8.380 nan 0.000 0.423 340 T N 1.090 115.570 114.554 -0.123 0.000 2.788 340 T HA -0.080 4.268 4.350 -0.004 0.000 0.268 340 T C 1.797 176.390 174.700 -0.178 0.000 1.044 340 T CA 0.560 62.591 62.100 -0.114 0.000 1.139 340 T CB -0.237 68.591 68.868 -0.068 0.000 0.867 340 T HN 0.046 nan 8.240 nan 0.000 0.454 341 L N 1.228 122.260 121.223 -0.319 0.000 2.042 341 L HA -0.081 4.256 4.340 -0.004 0.000 0.210 341 L C 2.656 179.383 176.870 -0.238 0.000 1.076 341 L CA 1.648 56.246 54.840 -0.403 0.000 0.749 341 L CB -0.950 40.651 42.059 -0.762 0.000 0.893 341 L HN 0.165 nan 8.230 nan 0.000 0.432 342 Q N -0.121 119.564 119.800 -0.191 0.000 1.948 342 Q HA -0.270 4.067 4.340 -0.004 0.000 0.205 342 Q C 2.130 178.082 176.000 -0.079 0.000 0.992 342 Q CA 2.180 57.920 55.803 -0.105 0.000 0.849 342 Q CB -0.440 28.246 28.738 -0.087 0.000 0.918 342 Q HN 0.724 nan 8.270 nan 0.000 0.421 343 E N 0.251 120.404 120.200 -0.077 0.000 2.219 343 E HA -0.198 4.149 4.350 -0.004 0.000 0.198 343 E C 0.980 177.547 176.600 -0.056 0.000 0.998 343 E CA 1.111 57.477 56.400 -0.056 0.000 0.818 343 E CB -0.028 29.644 29.700 -0.047 0.000 0.741 343 E HN 0.188 nan 8.360 nan 0.000 0.477 344 K N 0.112 120.466 120.400 -0.077 0.000 2.458 344 K HA 0.079 4.397 4.320 -0.004 0.000 0.194 344 K C 0.664 177.228 176.600 -0.059 0.000 1.024 344 K CA 0.556 56.801 56.287 -0.070 0.000 1.108 344 K CB 0.457 32.904 32.500 -0.088 0.000 0.846 344 K HN 0.315 nan 8.250 nan 0.000 0.518 345 G N 2.128 110.897 108.800 -0.051 0.000 2.324 345 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.292 345 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.292 345 G C 0.089 174.976 174.900 -0.022 0.000 1.079 345 G CA 0.190 45.273 45.100 -0.030 0.000 1.026 345 G HN 0.449 nan 8.290 nan 0.000 0.506 346 A N 0.218 123.019 122.820 -0.031 0.000 2.388 346 A HA 0.651 4.968 4.320 -0.004 0.000 0.257 346 A C 1.391 179.017 177.584 0.069 0.000 1.095 346 A CA 0.454 52.497 52.037 0.009 0.000 0.791 346 A CB 0.401 19.386 19.000 -0.025 0.000 1.029 346 A HN 0.442 nan 8.150 nan 0.000 0.489 347 N N 1.045 119.802 118.700 0.096 0.000 2.003 347 N HA -0.130 4.607 4.740 -0.004 0.000 0.195 347 N C 1.023 176.587 175.510 0.090 0.000 1.083 347 N CA 1.564 54.663 53.050 0.082 0.000 0.875 347 N CB -0.599 37.935 38.487 0.078 0.000 1.067 347 N HN 0.806 nan 8.380 nan 0.000 0.428 348 R N 0.779 121.341 120.500 0.104 0.000 3.073 348 R HA 0.102 4.439 4.340 -0.004 0.000 0.290 348 R C 0.240 176.580 176.300 0.066 0.000 1.130 348 R CA -0.001 56.112 56.100 0.022 0.000 1.186 348 R CB -0.057 30.158 30.300 -0.141 0.000 1.166 348 R HN 0.346 nan 8.270 nan 0.000 0.563 349 D N -0.552 119.832 120.400 -0.028 0.000 2.217 349 D HA 0.129 4.766 4.640 -0.004 0.000 0.243 349 D C -0.789 175.442 176.300 -0.115 0.000 1.054 349 D CA -0.492 53.520 54.000 0.020 0.000 0.838 349 D CB 0.956 41.775 40.800 0.031 0.000 1.162 349 D HN 0.403 nan 8.370 nan 0.000 0.472 350 F N 1.282 121.091 119.950 -0.234 0.000 2.735 350 F HA 0.043 4.567 4.527 -0.005 0.000 0.308 350 F C 2.259 177.613 175.800 -0.743 0.000 1.112 350 F CA -0.330 57.304 58.000 -0.611 0.000 1.235 350 F CB 0.486 39.162 39.000 -0.541 0.000 1.027 350 F HN 0.320 nan 8.300 nan 0.000 0.528 351 S N 0.044 115.613 115.700 -0.219 0.000 2.465 351 S HA -0.269 4.198 4.470 -0.004 0.000 0.241 351 S C 1.906 176.439 174.600 -0.112 0.000 1.000 351 S CA 1.163 59.285 58.200 -0.131 0.000 0.964 351 S CB -1.262 61.926 63.200 -0.020 0.000 0.763 351 S HN 0.540 nan 8.310 nan 0.000 0.512 352 F N 1.176 121.115 119.950 -0.019 0.000 2.269 352 F HA 0.190 4.714 4.527 -0.004 0.000 0.301 352 F C 1.745 177.592 175.800 0.079 0.000 1.082 352 F CA -0.045 57.952 58.000 -0.005 0.000 1.360 352 F CB -0.937 37.969 39.000 -0.157 0.000 1.041 352 F HN 0.110 nan 8.300 nan 0.000 0.512 353 I N 1.407 121.798 120.570 -0.299 0.000 2.423 353 I HA -0.274 3.893 4.170 -0.004 0.000 0.254 353 I C 2.210 178.380 176.117 0.088 0.000 1.151 353 I CA 1.093 62.381 61.300 -0.020 0.000 1.421 353 I CB -0.403 37.550 38.000 -0.079 0.000 1.079 353 I HN 0.228 nan 8.210 nan 0.000 0.431 354 I N 0.586 121.185 120.570 0.048 0.000 2.830 354 I HA -0.210 3.957 4.170 -0.004 0.000 0.263 354 I C 2.382 178.561 176.117 0.105 0.000 1.230 354 I CA 1.005 62.349 61.300 0.073 0.000 1.480 354 I CB -0.795 37.232 38.000 0.045 0.000 1.095 354 I HN 0.355 nan 8.210 nan 0.000 0.455 355 K N 2.050 122.534 120.400 0.140 0.000 2.314 355 K HA 0.034 4.352 4.320 -0.004 0.000 0.198 355 K C 0.794 177.497 176.600 0.171 0.000 1.045 355 K CA 0.080 56.458 56.287 0.152 0.000 0.988 355 K CB 0.149 32.747 32.500 0.164 0.000 0.783 355 K HN 0.391 nan 8.250 nan 0.000 0.484 356 Q N 1.300 121.222 119.800 0.203 0.000 2.526 356 Q HA 0.090 4.428 4.340 -0.004 0.000 0.207 356 Q C -0.603 175.492 176.000 0.159 0.000 1.078 356 Q CA -0.377 55.549 55.803 0.205 0.000 1.041 356 Q CB 0.402 29.288 28.738 0.248 0.000 1.228 356 Q HN 0.388 nan 8.270 nan 0.000 0.603 357 N N -1.906 116.882 118.700 0.148 0.000 2.396 357 N HA 0.673 5.410 4.740 -0.004 0.000 0.275 357 N C -0.481 175.060 175.510 0.052 0.000 1.218 357 N CA -0.009 53.109 53.050 0.113 0.000 0.812 357 N CB 1.795 40.359 38.487 0.129 0.000 1.592 357 N HN 0.805 nan 8.380 nan 0.000 0.480 358 G N -0.099 108.707 108.800 0.011 0.000 2.548 358 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.208 358 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.208 358 G C 0.337 175.099 174.900 -0.229 0.000 1.308 358 G CA -0.064 44.943 45.100 -0.155 0.000 0.924 358 G HN 0.629 nan 8.290 nan 0.000 0.540 359 M N -0.358 118.908 119.600 -0.556 0.000 2.175 359 M HA 0.178 4.655 4.480 -0.004 0.000 0.264 359 M C 0.586 176.557 176.300 -0.548 0.000 1.063 359 M CA 1.454 56.386 55.300 -0.613 0.000 1.119 359 M CB -0.152 31.774 32.600 -1.123 0.000 1.377 359 M HN 0.278 nan 8.290 nan 0.000 0.415 360 F N -0.251 119.644 119.950 -0.093 0.000 2.458 360 F HA 0.399 4.924 4.527 -0.003 0.000 0.330 360 F C 0.539 176.372 175.800 0.055 0.000 1.082 360 F CA -1.373 56.621 58.000 -0.009 0.000 0.995 360 F CB 1.008 40.010 39.000 0.002 0.000 1.170 360 F HN -0.163 nan 8.300 nan 0.000 0.478 361 S N 1.913 117.821 115.700 0.347 0.000 2.502 361 S HA 0.593 5.061 4.470 -0.004 0.000 0.304 361 S C -1.272 173.601 174.600 0.456 0.000 1.097 361 S CA -0.571 57.835 58.200 0.343 0.000 1.045 361 S CB 0.870 64.234 63.200 0.273 0.000 1.019 361 S HN 0.423 nan 8.310 nan 0.000 0.481 362 F N 4.407 124.498 119.950 0.235 0.000 2.377 362 F HA 0.333 4.857 4.527 -0.005 0.000 0.360 362 F C 1.803 177.821 175.800 0.365 0.000 1.147 362 F CA -1.152 56.963 58.000 0.192 0.000 1.170 362 F CB 0.631 39.643 39.000 0.020 0.000 1.339 362 F HN 0.904 nan 8.300 nan 0.000 0.552 363 S N 2.823 118.714 115.700 0.319 0.000 2.383 363 S HA -0.036 4.431 4.470 -0.004 0.000 0.229 363 S C 1.767 176.600 174.600 0.389 0.000 1.030 363 S CA 1.013 59.459 58.200 0.409 0.000 1.002 363 S CB -0.742 62.654 63.200 0.328 0.000 0.829 363 S HN 1.444 nan 8.310 nan 0.000 0.467 364 G N 0.521 109.384 108.800 0.105 0.000 2.131 364 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.223 364 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.223 364 G C -0.138 174.792 174.900 0.050 0.000 0.990 364 G CA 0.184 45.322 45.100 0.062 0.000 0.671 364 G HN 0.580 nan 8.290 nan 0.000 0.521 365 L N 1.241 122.492 121.223 0.047 0.000 2.421 365 L HA 0.658 4.995 4.340 -0.004 0.000 0.263 365 L C 1.514 178.383 176.870 -0.002 0.000 1.122 365 L CA -0.310 54.566 54.840 0.060 0.000 0.804 365 L CB 1.073 43.185 42.059 0.089 0.000 1.150 365 L HN 0.362 nan 8.230 nan 0.000 0.457 366 T N -2.139 112.423 114.554 0.013 0.000 2.816 366 T HA 0.194 4.541 4.350 -0.004 0.000 0.282 366 T C 0.939 175.639 174.700 -0.001 0.000 0.993 366 T CA -0.699 61.401 62.100 -0.001 0.000 0.994 366 T CB 1.153 70.027 68.868 0.010 0.000 1.025 366 T HN 0.450 nan 8.240 nan 0.000 0.529 367 K N 0.601 120.998 120.400 -0.005 0.000 2.113 367 K HA -0.117 4.201 4.320 -0.004 0.000 0.208 367 K C 2.176 178.777 176.600 0.002 0.000 1.047 367 K CA 1.701 57.986 56.287 -0.004 0.000 0.928 367 K CB -0.076 32.423 32.500 -0.003 0.000 0.716 367 K HN 0.767 nan 8.250 nan 0.000 0.446 368 E N -0.189 120.017 120.200 0.009 0.000 2.474 368 E HA -0.066 4.281 4.350 -0.004 0.000 0.194 368 E C 1.352 177.968 176.600 0.027 0.000 1.041 368 E CA 0.425 56.833 56.400 0.013 0.000 0.874 368 E CB 0.014 29.721 29.700 0.012 0.000 0.914 368 E HN 0.408 nan 8.360 nan 0.000 0.498 369 Q N 0.804 120.624 119.800 0.034 0.000 2.096 369 Q HA -0.033 4.304 4.340 -0.004 0.000 0.197 369 Q C 2.386 178.417 176.000 0.051 0.000 0.964 369 Q CA 1.524 57.359 55.803 0.054 0.000 0.838 369 Q CB 0.025 28.800 28.738 0.060 0.000 0.906 369 Q HN 0.279 nan 8.270 nan 0.000 0.444 370 V N -0.533 119.399 119.914 0.030 0.000 2.667 370 V HA -0.141 3.977 4.120 -0.004 0.000 0.252 370 V C 1.794 177.884 176.094 -0.007 0.000 1.065 370 V CA 1.172 63.482 62.300 0.016 0.000 1.083 370 V CB -0.282 31.546 31.823 0.008 0.000 0.692 370 V HN 0.330 nan 8.190 nan 0.000 0.468 371 L N -0.059 121.161 121.223 -0.005 0.000 2.072 371 L HA -0.026 4.311 4.340 -0.004 0.000 0.205 371 L C 2.859 179.719 176.870 -0.018 0.000 1.079 371 L CA 1.951 56.776 54.840 -0.025 0.000 0.752 371 L CB -0.279 41.770 42.059 -0.016 0.000 0.906 371 L HN 0.379 nan 8.230 nan 0.000 0.436 372 R N -0.270 120.245 120.500 0.024 0.000 2.070 372 R HA -0.203 4.134 4.340 -0.004 0.000 0.233 372 R C 2.140 178.520 176.300 0.134 0.000 1.137 372 R CA 1.450 57.585 56.100 0.059 0.000 0.945 372 R CB -0.578 29.781 30.300 0.098 0.000 0.845 372 R HN 0.139 nan 8.270 nan 0.000 0.430 373 L N 1.354 122.685 121.223 0.179 0.000 2.137 373 L HA -0.213 4.124 4.340 -0.004 0.000 0.213 373 L C 2.444 179.424 176.870 0.184 0.000 1.085 373 L CA 2.250 57.247 54.840 0.262 0.000 0.760 373 L CB -0.894 41.227 42.059 0.105 0.000 0.893 373 L HN 0.391 nan 8.230 nan 0.000 0.434 374 R N -1.183 119.313 120.500 -0.007 0.000 2.064 374 R HA -0.063 4.274 4.340 -0.004 0.000 0.221 374 R C 2.154 178.383 176.300 -0.120 0.000 1.136 374 R CA 0.815 56.806 56.100 -0.182 0.000 0.980 374 R CB -0.436 29.584 30.300 -0.466 0.000 0.876 374 R HN 0.200 nan 8.270 nan 0.000 0.437 375 E N 0.605 120.747 120.200 -0.097 0.000 2.110 375 E HA -0.227 4.120 4.350 -0.004 0.000 0.193 375 E C 1.538 178.066 176.600 -0.120 0.000 0.988 375 E CA 1.583 57.930 56.400 -0.090 0.000 0.804 375 E CB 0.179 29.832 29.700 -0.078 0.000 0.745 375 E HN 0.446 nan 8.360 nan 0.000 0.458 376 E N -1.458 118.633 120.200 -0.181 0.000 2.086 376 E HA -0.041 4.306 4.350 -0.004 0.000 0.190 376 E C 0.979 177.227 176.600 -0.585 0.000 0.975 376 E CA 0.803 56.925 56.400 -0.464 0.000 0.813 376 E CB 0.139 29.404 29.700 -0.725 0.000 0.768 376 E HN 0.159 nan 8.360 nan 0.000 0.457 377 F N -1.766 118.186 119.950 0.004 0.000 2.746 377 F HA 0.391 4.916 4.527 -0.004 0.000 0.320 377 F C 1.181 177.014 175.800 0.056 0.000 1.097 377 F CA 0.110 58.124 58.000 0.024 0.000 1.195 377 F CB 1.251 40.265 39.000 0.024 0.000 1.056 377 F HN 0.087 nan 8.300 nan 0.000 0.562 378 G N 1.313 110.245 108.800 0.220 0.000 2.179 378 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.257 378 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.257 378 G C -0.123 175.034 174.900 0.428 0.000 1.010 378 G CA 0.249 45.532 45.100 0.305 0.000 0.736 378 G HN 0.196 nan 8.290 nan 0.000 0.513 379 V N 0.710 120.812 119.914 0.313 0.000 2.383 379 V HA 0.514 4.632 4.120 -0.004 0.000 0.275 379 V C -0.197 176.054 176.094 0.263 0.000 1.036 379 V CA -0.801 61.672 62.300 0.288 0.000 0.889 379 V CB 0.916 32.825 31.823 0.144 0.000 0.985 379 V HN 0.219 nan 8.190 nan 0.000 0.459 380 Y N 3.590 123.978 120.300 0.147 0.000 2.369 380 Y HA 0.727 5.274 4.550 -0.005 0.000 0.337 380 Y C 0.454 176.388 175.900 0.057 0.000 0.961 380 Y CA -0.437 57.740 58.100 0.128 0.000 1.186 380 Y CB 1.575 40.157 38.460 0.203 0.000 1.139 380 Y HN 0.740 nan 8.280 nan 0.000 0.494 381 A N 2.369 125.261 122.820 0.121 0.000 2.387 381 A HA 0.850 5.167 4.320 -0.004 0.000 0.303 381 A C -1.155 176.471 177.584 0.070 0.000 1.145 381 A CA -0.814 51.276 52.037 0.088 0.000 0.801 381 A CB 0.929 19.966 19.000 0.062 0.000 1.342 381 A HN 0.404 nan 8.150 nan 0.000 0.440 382 V N 1.240 121.190 119.914 0.060 0.000 2.649 382 V HA 0.375 4.492 4.120 -0.004 0.000 0.292 382 V C 1.764 177.872 176.094 0.024 0.000 1.055 382 V CA 0.534 62.858 62.300 0.040 0.000 1.023 382 V CB 1.056 32.893 31.823 0.023 0.000 0.992 382 V HN 1.272 nan 8.190 nan 0.000 0.480 383 A N 3.664 126.492 122.820 0.013 0.000 2.009 383 A HA -0.199 4.118 4.320 -0.004 0.000 0.222 383 A C 2.226 179.808 177.584 -0.004 0.000 1.175 383 A CA 2.439 54.477 52.037 0.002 0.000 0.651 383 A CB -0.678 18.321 19.000 -0.001 0.000 0.815 383 A HN 1.127 nan 8.150 nan 0.000 0.459 384 S N -2.037 113.673 115.700 0.017 0.000 2.555 384 S HA 0.324 4.791 4.470 -0.004 0.000 0.230 384 S C 1.466 175.971 174.600 -0.158 0.000 0.978 384 S CA 1.110 59.318 58.200 0.014 0.000 0.934 384 S CB -0.464 62.846 63.200 0.182 0.000 0.766 384 S HN 2.035 nan 8.310 nan 0.000 0.533 385 G N 1.221 109.965 108.800 -0.092 0.000 2.141 385 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.231 385 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.231 385 G C 0.036 174.904 174.900 -0.053 0.000 0.984 385 G CA -0.044 44.979 45.100 -0.128 0.000 0.660 385 G HN 0.682 nan 8.290 nan 0.000 0.525 386 R N 0.257 120.809 120.500 0.087 0.000 2.401 386 R HA 0.496 4.833 4.340 -0.004 0.000 0.299 386 R C -0.406 175.993 176.300 0.165 0.000 1.064 386 R CA -0.118 56.122 56.100 0.233 0.000 1.000 386 R CB 0.679 31.065 30.300 0.144 0.000 0.973 386 R HN 0.074 nan 8.270 nan 0.000 0.438 387 V N 4.576 124.622 119.914 0.219 0.000 2.555 387 V HA 0.136 4.254 4.120 -0.004 0.000 0.302 387 V C -0.332 175.904 176.094 0.237 0.000 1.038 387 V CA -0.932 61.461 62.300 0.154 0.000 0.887 387 V CB 1.864 33.722 31.823 0.058 0.000 0.991 387 V HN 0.734 nan 8.190 nan 0.000 0.434 388 N N 3.927 122.740 118.700 0.188 0.000 2.482 388 N HA 0.146 4.883 4.740 -0.004 0.000 0.242 388 N C 0.635 176.125 175.510 -0.034 0.000 1.100 388 N CA 0.003 53.145 53.050 0.154 0.000 0.946 388 N CB 1.444 40.033 38.487 0.170 0.000 1.227 388 N HN 0.386 nan 8.380 nan 0.000 0.508 389 V N 2.655 122.525 119.914 -0.073 0.000 2.913 389 V HA -0.118 3.999 4.120 -0.004 0.000 0.260 389 V C 1.914 177.960 176.094 -0.081 0.000 1.098 389 V CA 1.782 64.007 62.300 -0.125 0.000 1.121 389 V CB -0.783 30.992 31.823 -0.079 0.000 0.714 389 V HN 0.730 nan 8.190 nan 0.000 0.487 390 A N 0.163 122.958 122.820 -0.042 0.000 2.251 390 A HA 0.300 4.617 4.320 -0.004 0.000 0.209 390 A C 2.069 179.654 177.584 0.001 0.000 1.187 390 A CA 0.895 52.940 52.037 0.014 0.000 0.823 390 A CB -0.305 18.770 19.000 0.125 0.000 0.846 390 A HN 0.508 nan 8.150 nan 0.000 0.486 391 G N -0.911 107.862 108.800 -0.045 0.000 3.088 391 G HA2 0.330 4.288 3.960 -0.004 0.000 0.217 391 G HA3 0.330 4.288 3.960 -0.004 0.000 0.217 391 G C 0.548 175.244 174.900 -0.339 0.000 1.159 391 G CA -0.306 44.644 45.100 -0.251 0.000 0.760 391 G HN 0.422 nan 8.290 nan 0.000 0.550 392 M N 1.793 121.266 119.600 -0.213 0.000 2.274 392 M HA 0.463 4.940 4.480 -0.004 0.000 0.344 392 M C 0.033 176.251 176.300 -0.137 0.000 1.161 392 M CA -0.111 55.077 55.300 -0.186 0.000 1.126 392 M CB 1.588 34.074 32.600 -0.191 0.000 1.522 392 M HN 0.088 nan 8.290 nan 0.000 0.461 393 T N -1.560 112.927 114.554 -0.111 0.000 2.868 393 T HA 0.460 4.807 4.350 -0.004 0.000 0.306 393 T C -2.597 172.076 174.700 -0.045 0.000 1.224 393 T CA -1.566 60.490 62.100 -0.073 0.000 1.012 393 T CB 1.805 70.624 68.868 -0.081 0.000 1.221 393 T HN 0.288 nan 8.240 nan 0.000 0.499 394 P HA -0.014 nan 4.420 nan 0.000 0.219 394 P C 0.776 178.066 177.300 -0.016 0.000 1.146 394 P CA 0.993 64.084 63.100 -0.014 0.000 0.808 394 P CB 0.031 31.727 31.700 -0.007 0.000 0.779 395 D N -0.813 119.574 120.400 -0.022 0.000 2.183 395 D HA -0.089 4.549 4.640 -0.004 0.000 0.203 395 D C 1.415 177.701 176.300 -0.023 0.000 0.969 395 D CA 1.009 54.997 54.000 -0.020 0.000 0.842 395 D CB -0.487 40.302 40.800 -0.018 0.000 0.957 395 D HN 0.314 nan 8.370 nan 0.000 0.484 396 N N -0.365 118.313 118.700 -0.037 0.000 2.254 396 N HA -0.010 4.727 4.740 -0.004 0.000 0.190 396 N C 1.439 176.931 175.510 -0.031 0.000 1.107 396 N CA 0.067 53.094 53.050 -0.038 0.000 0.869 396 N CB -0.322 38.128 38.487 -0.062 0.000 0.983 396 N HN -0.042 nan 8.380 nan 0.000 0.487 397 M N 0.748 120.334 119.600 -0.023 0.000 2.149 397 M HA 0.050 4.527 4.480 -0.004 0.000 0.261 397 M C 1.790 178.094 176.300 0.006 0.000 1.064 397 M CA 1.517 56.817 55.300 0.001 0.000 1.102 397 M CB -0.301 32.307 32.600 0.013 0.000 1.369 397 M HN 0.348 nan 8.290 nan 0.000 0.408 398 A N -0.204 122.611 122.820 -0.008 0.000 1.878 398 A HA 0.088 4.405 4.320 -0.004 0.000 0.213 398 A C -0.414 177.155 177.584 -0.026 0.000 1.192 398 A CA 0.677 52.704 52.037 -0.017 0.000 0.619 398 A CB -1.976 17.014 19.000 -0.016 0.000 0.837 398 A HN 0.412 nan 8.150 nan 0.000 0.446 399 P HA -0.165 nan 4.420 nan 0.000 0.216 399 P C 1.781 179.055 177.300 -0.044 0.000 1.150 399 P CA 0.876 63.966 63.100 -0.018 0.000 0.837 399 P CB -0.156 31.547 31.700 0.004 0.000 0.786 400 L N -0.337 120.867 121.223 -0.031 0.000 1.955 400 L HA -0.198 4.139 4.340 -0.004 0.000 0.213 400 L C 2.259 179.101 176.870 -0.047 0.000 1.072 400 L CA 2.081 56.902 54.840 -0.032 0.000 0.755 400 L CB -0.992 41.059 42.059 -0.013 0.000 0.888 400 L HN -0.030 nan 8.230 nan 0.000 0.432 401 C N -0.059 119.230 119.300 -0.018 0.000 2.419 401 C HA -0.124 4.333 4.460 -0.004 0.000 0.281 401 C C 2.485 177.399 174.990 -0.126 0.000 1.336 401 C CA 0.795 59.776 59.018 -0.061 0.000 1.770 401 C CB -1.122 26.572 27.740 -0.077 0.000 1.929 401 C HN 0.578 nan 8.230 nan 0.000 0.509 402 E N 0.671 120.796 120.200 -0.124 0.000 2.158 402 E HA -0.056 4.291 4.350 -0.004 0.000 0.191 402 E C 2.312 178.743 176.600 -0.280 0.000 0.982 402 E CA 1.031 57.342 56.400 -0.148 0.000 0.823 402 E CB -0.100 29.544 29.700 -0.093 0.000 0.766 402 E HN 0.677 nan 8.360 nan 0.000 0.468 403 A N 0.833 123.412 122.820 -0.401 0.000 1.872 403 A HA -0.110 4.207 4.320 -0.004 0.000 0.214 403 A C 2.095 179.345 177.584 -0.557 0.000 1.187 403 A CA 0.755 52.276 52.037 -0.858 0.000 0.614 403 A CB -0.457 18.070 19.000 -0.788 0.000 0.826 403 A HN 0.113 nan 8.150 nan 0.000 0.442 404 I N -0.120 120.285 120.570 -0.274 0.000 2.069 404 I HA -0.202 3.965 4.170 -0.004 0.000 0.237 404 I C 1.386 177.432 176.117 -0.118 0.000 1.053 404 I CA 0.700 61.916 61.300 -0.139 0.000 1.311 404 I CB -0.554 37.395 38.000 -0.084 0.000 1.030 404 I HN 0.098 nan 8.210 nan 0.000 0.398 408 V N -0.315 119.610 119.914 0.017 0.000 3.644 408 V HA 0.478 4.595 4.120 -0.004 0.000 0.267 408 V C 0.923 177.058 176.094 0.069 0.000 1.277 408 V CA 0.606 62.955 62.300 0.081 0.000 1.096 408 V CB -1.046 30.838 31.823 0.103 0.000 0.828 408 V HN 0.696 nan 8.190 nan 0.000 0.446 409 L N 0.000 121.259 121.223 0.061 0.000 2.949 409 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 409 L CA 0.000 54.887 54.840 0.079 0.000 0.813 409 L CB 0.000 42.135 42.059 0.126 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502