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 2pzk_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRILITGG AGCLGSNLIE HWLPQGHEIL VIDNFATGKR EVLPPVAGLS DATA SEQUENCE VIEGSVTDAG LLERAFDSFK PTHVVHSAAA YKDPDDWAED AATNVQGSIN DATA SEQUENCE VAKAASKAGV KRLLNFQTAL CYGRPATVPI PIDSPTAPFT SYGISKTAGE DATA SEQUENCE AFLMMSDVPV VSLRLANVTG PRLAIGPIPT FYKRLKAGQK CFCSDTVRDF DATA SEQUENCE LDMSDFLAIA DLSLQEGRPT GVFNVSTGEG HSIKEVFDVV LDYVGATLAE DATA SEQUENCE PVPVVAPGAD DVPSVVLDPS KTETEFGWKA KVDFKDTITG QLAWYDKYGV DATA SEQUENCE TDIFSHLSAP 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.690 174.600 0.150 0.000 1.055 -1 S CA 0.000 58.257 58.200 0.094 0.000 1.107 -1 S CB 0.000 63.245 63.200 0.075 0.000 0.593 0 H N 1.956 121.071 119.070 0.075 0.000 2.886 0 H HA 0.646 5.202 4.556 -0.000 0.000 0.329 0 H C 0.036 175.433 175.328 0.115 0.000 1.044 0 H CA 0.797 56.912 56.048 0.111 0.000 1.456 0 H CB 0.284 30.069 29.762 0.038 0.000 1.464 0 H HN 0.393 nan 8.280 nan 0.000 0.573 1 M N 5.063 124.415 119.600 -0.414 0.000 2.383 1 M HA 0.370 4.850 4.480 -0.000 0.000 0.325 1 M C -0.359 175.678 176.300 -0.438 0.000 1.092 1 M CA -0.610 54.464 55.300 -0.377 0.000 0.961 1 M CB 2.162 34.315 32.600 -0.744 0.000 1.672 1 M HN 0.596 nan 8.290 nan 0.000 0.438 2 R N 3.407 123.819 120.500 -0.146 0.000 2.233 2 R HA 0.556 4.896 4.340 -0.000 0.000 0.334 2 R C -1.096 175.297 176.300 0.154 0.000 1.037 2 R CA -0.210 55.864 56.100 -0.044 0.000 0.920 2 R CB 0.363 30.498 30.300 -0.275 0.000 1.137 2 R HN 0.603 nan 8.270 nan 0.000 0.492 3 I N 4.216 124.882 120.570 0.160 0.000 2.339 3 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 3 I C -0.201 175.915 176.117 -0.001 0.000 0.994 3 I CA -0.733 60.568 61.300 0.001 0.000 1.191 3 I CB 1.455 39.288 38.000 -0.278 0.000 1.343 3 I HN 0.369 nan 8.210 nan 0.000 0.458 4 L N 7.941 129.131 121.223 -0.055 0.000 2.260 4 L HA 0.521 4.860 4.340 -0.000 0.000 0.289 4 L C -0.649 176.161 176.870 -0.100 0.000 1.057 4 L CA -0.197 54.501 54.840 -0.238 0.000 0.811 4 L CB 0.469 42.293 42.059 -0.392 0.000 1.184 4 L HN 0.534 nan 8.230 nan 0.000 0.429 5 I N 4.738 125.264 120.570 -0.074 0.000 2.405 5 I HA 0.209 4.379 4.170 -0.000 0.000 0.280 5 I C 0.356 176.490 176.117 0.028 0.000 1.027 5 I CA -0.543 60.782 61.300 0.042 0.000 1.161 5 I CB 1.560 39.628 38.000 0.114 0.000 1.300 5 I HN 0.561 nan 8.210 nan 0.000 0.463 6 T N 1.432 116.037 114.554 0.084 0.000 2.913 6 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 6 T C 1.210 175.942 174.700 0.054 0.000 1.029 6 T CA 0.252 62.404 62.100 0.088 0.000 1.104 6 T CB 1.484 70.491 68.868 0.232 0.000 0.964 6 T HN 1.007 nan 8.240 nan 0.000 0.532 7 G N 1.512 110.306 108.800 -0.010 0.000 2.179 7 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 7 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 7 G C 0.985 175.878 174.900 -0.011 0.000 1.010 7 G CA 0.246 45.327 45.100 -0.031 0.000 0.736 7 G HN 1.466 nan 8.290 nan 0.000 0.513 8 G N -0.316 108.474 108.800 -0.016 0.000 2.559 8 G HA2 0.292 4.252 3.960 -0.000 0.000 0.216 8 G HA3 0.292 4.252 3.960 -0.000 0.000 0.216 8 G C 1.591 176.501 174.900 0.017 0.000 1.126 8 G CA 1.643 46.760 45.100 0.028 0.000 0.778 8 G HN 1.531 nan 8.290 nan 0.000 0.543 9 A N 0.100 122.897 122.820 -0.038 0.000 2.208 9 A HA 0.532 4.851 4.320 -0.000 0.000 0.209 9 A C 1.633 179.239 177.584 0.036 0.000 1.161 9 A CA 0.816 52.864 52.037 0.018 0.000 0.782 9 A CB -0.127 18.874 19.000 0.001 0.000 0.816 9 A HN 0.467 nan 8.150 nan 0.000 0.477 10 G N -1.942 106.865 108.800 0.013 0.000 2.535 10 G HA2 0.232 4.192 3.960 -0.000 0.000 0.282 10 G HA3 0.232 4.192 3.960 -0.000 0.000 0.282 10 G C 1.185 176.080 174.900 -0.008 0.000 1.350 10 G CA 0.275 45.385 45.100 0.017 0.000 1.039 10 G HN 0.325 nan 8.290 nan 0.000 0.509 11 C N -1.050 118.225 119.300 -0.043 0.000 2.442 11 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 11 C C 2.954 177.858 174.990 -0.143 0.000 1.237 11 C CA 1.017 59.973 59.018 -0.103 0.000 1.722 11 C CB -1.404 26.250 27.740 -0.144 0.000 2.056 11 C HN 0.517 nan 8.230 nan 0.000 0.469 12 L N 0.747 121.857 121.223 -0.188 0.000 2.056 12 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 12 L C 2.921 179.777 176.870 -0.023 0.000 1.078 12 L CA 1.696 56.391 54.840 -0.242 0.000 0.749 12 L CB -1.383 40.375 42.059 -0.502 0.000 0.901 12 L HN 0.591 nan 8.230 nan 0.000 0.433 13 G N 0.290 109.115 108.800 0.042 0.000 2.446 13 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 13 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 13 G C 1.824 176.767 174.900 0.072 0.000 1.168 13 G CA 1.210 46.375 45.100 0.108 0.000 0.771 13 G HN 0.504 nan 8.290 nan 0.000 0.551 14 S N 0.670 116.390 115.700 0.034 0.000 2.383 14 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 14 S C 2.079 176.693 174.600 0.023 0.000 1.026 14 S CA 1.307 59.529 58.200 0.036 0.000 0.981 14 S CB -0.457 62.759 63.200 0.028 0.000 0.818 14 S HN 0.386 nan 8.310 nan 0.000 0.472 15 N N 1.948 120.638 118.700 -0.017 0.000 2.120 15 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 15 N C 1.838 177.303 175.510 -0.074 0.000 1.024 15 N CA 1.464 54.489 53.050 -0.041 0.000 0.852 15 N CB -0.531 37.904 38.487 -0.088 0.000 1.003 15 N HN 0.405 nan 8.380 nan 0.000 0.424 16 L N 1.251 122.406 121.223 -0.113 0.000 2.021 16 L HA -0.208 4.131 4.340 -0.000 0.000 0.215 16 L C 2.323 179.105 176.870 -0.148 0.000 1.074 16 L CA 1.218 55.856 54.840 -0.338 0.000 0.760 16 L CB -0.524 41.321 42.059 -0.357 0.000 0.889 16 L HN 0.134 nan 8.230 nan 0.000 0.433 17 I N -0.493 120.122 120.570 0.076 0.000 2.208 17 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 17 I C 2.435 178.637 176.117 0.142 0.000 1.097 17 I CA 1.416 62.823 61.300 0.178 0.000 1.363 17 I CB -0.408 37.680 38.000 0.148 0.000 1.051 17 I HN 0.302 nan 8.210 nan 0.000 0.413 18 E N -0.346 119.909 120.200 0.091 0.000 2.153 18 E HA -0.283 4.066 4.350 -0.000 0.000 0.194 18 E C 1.990 178.650 176.600 0.102 0.000 0.988 18 E CA 1.227 57.685 56.400 0.097 0.000 0.811 18 E CB -0.170 29.591 29.700 0.102 0.000 0.746 18 E HN 0.541 nan 8.360 nan 0.000 0.466 19 H N -0.810 118.216 119.070 -0.074 0.000 2.372 19 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 19 H C 1.388 176.742 175.328 0.044 0.000 1.065 19 H CA 1.404 57.379 56.048 -0.122 0.000 1.364 19 H CB 0.054 29.593 29.762 -0.372 0.000 1.406 19 H HN 0.165 nan 8.280 nan 0.000 0.521 20 W N -0.391 120.911 121.300 0.003 0.000 2.630 20 W HA 0.077 4.736 4.660 -0.000 0.000 0.271 20 W C 2.002 178.564 176.519 0.073 0.000 1.244 20 W CA 0.026 57.383 57.345 0.019 0.000 1.353 20 W CB -0.820 28.686 29.460 0.076 0.000 1.080 20 W HN 0.272 nan 8.180 nan 0.000 0.594 21 L N 1.440 122.833 121.223 0.284 0.000 2.056 21 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 21 L C -0.613 176.318 176.870 0.101 0.000 1.078 21 L CA 1.954 56.904 54.840 0.184 0.000 0.749 21 L CB -1.775 40.374 42.059 0.151 0.000 0.901 21 L HN -0.273 nan 8.230 nan 0.000 0.433 22 P HA -0.164 nan 4.420 nan 0.000 0.225 22 P C 0.951 178.249 177.300 -0.003 0.000 1.148 22 P CA 1.208 64.330 63.100 0.037 0.000 0.779 22 P CB -0.076 31.646 31.700 0.037 0.000 0.780 23 Q N -1.764 118.019 119.800 -0.028 0.000 2.403 23 Q HA 0.217 4.557 4.340 -0.000 0.000 0.203 23 Q C 1.228 177.076 176.000 -0.254 0.000 0.932 23 Q CA 0.651 56.373 55.803 -0.135 0.000 0.945 23 Q CB -0.074 28.573 28.738 -0.152 0.000 1.045 23 Q HN 0.245 nan 8.270 nan 0.000 0.511 24 G N 0.711 109.424 108.800 -0.145 0.000 2.176 24 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 24 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 24 G C -0.054 174.829 174.900 -0.030 0.000 0.986 24 G CA -0.414 44.643 45.100 -0.073 0.000 0.643 24 G HN 0.367 nan 8.290 nan 0.000 0.522 25 H N 0.698 119.777 119.070 0.015 0.000 2.871 25 H HA 0.421 4.977 4.556 -0.000 0.000 0.355 25 H C 0.529 175.854 175.328 -0.005 0.000 1.092 25 H CA 0.615 56.579 56.048 -0.141 0.000 1.420 25 H CB 1.203 30.825 29.762 -0.233 0.000 1.400 25 H HN 0.425 nan 8.280 nan 0.000 0.604 26 E N 2.109 122.378 120.200 0.115 0.000 2.197 26 E HA 0.386 4.736 4.350 -0.000 0.000 0.281 26 E C -0.854 175.927 176.600 0.302 0.000 0.995 26 E CA -0.427 56.115 56.400 0.238 0.000 0.808 26 E CB 0.427 30.293 29.700 0.278 0.000 1.093 26 E HN 0.413 nan 8.360 nan 0.000 0.394 27 I N 4.874 125.591 120.570 0.244 0.000 2.499 27 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 27 I C -1.202 174.808 176.117 -0.177 0.000 1.048 27 I CA -1.209 60.135 61.300 0.072 0.000 1.062 27 I CB 1.547 39.600 38.000 0.088 0.000 1.238 27 I HN 0.422 nan 8.210 nan 0.000 0.426 28 L N 8.230 129.055 121.223 -0.663 0.000 2.282 28 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 28 L C -0.791 175.856 176.870 -0.372 0.000 1.033 28 L CA -0.287 54.123 54.840 -0.716 0.000 0.807 28 L CB 1.604 42.814 42.059 -1.414 0.000 1.209 28 L HN 0.318 nan 8.230 nan 0.000 0.423 29 V N 6.636 126.424 119.914 -0.210 0.000 2.435 29 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 29 V C 0.055 176.075 176.094 -0.123 0.000 1.030 29 V CA -0.417 61.810 62.300 -0.122 0.000 0.881 29 V CB 1.611 33.401 31.823 -0.055 0.000 0.983 29 V HN 0.613 nan 8.190 nan 0.000 0.445 30 I N 4.366 124.871 120.570 -0.109 0.000 2.389 30 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 30 I C -0.640 175.392 176.117 -0.142 0.000 0.999 30 I CA -0.071 61.172 61.300 -0.095 0.000 1.129 30 I CB 1.547 39.519 38.000 -0.047 0.000 1.288 30 I HN 0.566 nan 8.210 nan 0.000 0.444 31 D N 4.402 124.649 120.400 -0.254 0.000 2.736 31 D HA 0.174 4.814 4.640 -0.000 0.000 0.223 31 D C -0.430 175.570 176.300 -0.499 0.000 1.231 31 D CA -0.327 53.399 54.000 -0.456 0.000 0.818 31 D CB 2.130 42.459 40.800 -0.785 0.000 1.587 31 D HN 0.591 nan 8.370 nan 0.000 0.463 32 N N 1.760 120.247 118.700 -0.355 0.000 2.205 32 N HA 0.020 4.759 4.740 -0.000 0.000 0.201 32 N C 0.389 175.912 175.510 0.022 0.000 1.128 32 N CA -0.104 52.882 53.050 -0.107 0.000 0.867 32 N CB -0.335 38.131 38.487 -0.036 0.000 0.996 32 N HN 0.466 nan 8.380 nan 0.000 0.503 33 F N -0.689 119.258 119.950 -0.005 0.000 3.084 33 F HA -0.301 4.226 4.527 -0.000 0.000 0.286 33 F C 1.697 177.480 175.800 -0.028 0.000 0.855 33 F CA 0.246 58.239 58.000 -0.011 0.000 1.091 33 F CB -2.018 36.977 39.000 -0.008 0.000 1.177 33 F HN 0.276 nan 8.300 nan 0.000 0.542 34 A N -0.052 122.785 122.820 0.029 0.000 1.892 34 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 34 A C 2.158 179.717 177.584 -0.042 0.000 1.188 34 A CA 2.901 54.922 52.037 -0.026 0.000 0.631 34 A CB -0.639 18.306 19.000 -0.091 0.000 0.822 34 A HN 0.696 nan 8.150 nan 0.000 0.447 35 T N -4.654 109.877 114.554 -0.039 0.000 2.980 35 T HA 0.411 4.761 4.350 -0.000 0.000 0.252 35 T C 1.027 175.760 174.700 0.056 0.000 0.962 35 T CA 0.486 62.575 62.100 -0.018 0.000 0.932 35 T CB -0.369 68.462 68.868 -0.062 0.000 1.188 35 T HN 0.607 nan 8.240 nan 0.000 0.500 36 G N 1.823 110.666 108.800 0.071 0.000 2.539 36 G HA2 0.525 4.485 3.960 -0.000 0.000 0.258 36 G HA3 0.525 4.485 3.960 -0.000 0.000 0.258 36 G C -0.671 174.391 174.900 0.271 0.000 1.202 36 G CA -0.558 44.613 45.100 0.118 0.000 0.851 36 G HN 0.146 nan 8.290 nan 0.000 0.556 37 K N 0.520 121.066 120.400 0.244 0.000 2.207 37 K HA 0.295 4.614 4.320 -0.000 0.000 0.255 37 K C 1.166 177.894 176.600 0.212 0.000 0.941 37 K CA -0.798 55.607 56.287 0.198 0.000 0.825 37 K CB 2.513 35.071 32.500 0.097 0.000 1.119 37 K HN 0.509 nan 8.250 nan 0.000 0.430 38 R N 1.080 121.558 120.500 -0.037 0.000 2.193 38 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 38 R C 1.045 177.320 176.300 -0.041 0.000 1.110 38 R CA 1.312 57.307 56.100 -0.175 0.000 0.988 38 R CB 0.132 30.159 30.300 -0.456 0.000 0.871 38 R HN 0.566 nan 8.270 nan 0.000 0.458 39 E N 0.106 120.292 120.200 -0.023 0.000 2.204 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 39 E C 1.759 178.347 176.600 -0.020 0.000 0.989 39 E CA 1.159 57.542 56.400 -0.028 0.000 0.824 39 E CB 0.056 29.741 29.700 -0.024 0.000 0.756 39 E HN 0.291 nan 8.360 nan 0.000 0.477 40 V N -1.410 118.517 119.914 0.021 0.000 3.573 40 V HA 0.109 4.229 4.120 -0.000 0.000 0.270 40 V C 0.625 176.739 176.094 0.033 0.000 1.221 40 V CA 0.536 62.846 62.300 0.016 0.000 1.163 40 V CB -0.535 31.314 31.823 0.044 0.000 0.847 40 V HN 0.086 nan 8.190 nan 0.000 0.468 41 L N 3.195 124.448 121.223 0.050 0.000 2.581 41 L HA 0.482 4.822 4.340 -0.000 0.000 0.241 41 L C -2.265 174.624 176.870 0.032 0.000 1.265 41 L CA -1.449 53.428 54.840 0.062 0.000 0.954 41 L CB 0.980 43.112 42.059 0.121 0.000 1.269 41 L HN 0.161 nan 8.230 nan 0.000 0.475 42 P HA 0.165 nan 4.420 nan 0.000 0.272 42 P C -2.501 174.806 177.300 0.011 0.000 1.230 42 P CA -1.247 61.850 63.100 -0.005 0.000 0.788 42 P CB -0.090 31.596 31.700 -0.023 0.000 0.949 43 P HA 0.056 nan 4.420 nan 0.000 0.256 43 P C -0.204 177.107 177.300 0.018 0.000 1.688 43 P CA 0.109 63.217 63.100 0.014 0.000 1.162 43 P CB -0.214 31.491 31.700 0.008 0.000 1.870 44 V N -0.021 119.909 119.914 0.026 0.000 2.960 44 V HA 0.880 4.999 4.120 -0.000 0.000 0.315 44 V C 0.142 176.261 176.094 0.041 0.000 1.087 44 V CA -1.790 60.528 62.300 0.030 0.000 0.982 44 V CB 1.518 33.359 31.823 0.031 0.000 1.039 44 V HN 0.386 nan 8.190 nan 0.000 0.437 45 A N 1.466 124.311 122.820 0.041 0.000 2.511 45 A HA 0.551 4.871 4.320 -0.000 0.000 0.242 45 A C 1.557 179.181 177.584 0.067 0.000 1.069 45 A CA 0.750 52.817 52.037 0.050 0.000 0.763 45 A CB -0.573 18.452 19.000 0.041 0.000 1.001 45 A HN 2.832 nan 8.150 nan 0.000 0.498 46 G N 0.186 109.036 108.800 0.084 0.000 2.241 46 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.244 46 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.244 46 G C 0.017 174.989 174.900 0.120 0.000 0.998 46 G CA 0.466 45.634 45.100 0.114 0.000 0.621 46 G HN 1.671 nan 8.290 nan 0.000 0.519 47 L N 2.463 123.740 121.223 0.089 0.000 2.298 47 L HA 0.837 5.177 4.340 -0.000 0.000 0.284 47 L C -0.142 176.757 176.870 0.048 0.000 1.013 47 L CA -0.697 54.184 54.840 0.068 0.000 0.824 47 L CB 1.845 43.942 42.059 0.063 0.000 1.221 47 L HN 0.107 nan 8.230 nan 0.000 0.418 48 S N 3.603 119.310 115.700 0.012 0.000 2.501 48 S HA 0.815 5.284 4.470 -0.000 0.000 0.301 48 S C -0.882 173.692 174.600 -0.042 0.000 1.096 48 S CA -0.625 57.568 58.200 -0.011 0.000 1.063 48 S CB 1.949 65.133 63.200 -0.026 0.000 1.042 48 S HN 0.384 nan 8.310 nan 0.000 0.494 49 V N 3.612 123.525 119.914 -0.002 0.000 2.443 49 V HA 0.464 4.584 4.120 -0.000 0.000 0.293 49 V C -0.657 175.454 176.094 0.028 0.000 1.021 49 V CA -0.511 61.802 62.300 0.022 0.000 0.848 49 V CB 1.239 33.123 31.823 0.102 0.000 0.998 49 V HN 0.796 nan 8.190 nan 0.000 0.424 50 I N 3.733 124.302 120.570 -0.002 0.000 2.321 50 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 50 I C 0.372 176.516 176.117 0.045 0.000 0.998 50 I CA -0.236 61.075 61.300 0.018 0.000 1.227 50 I CB 1.535 39.529 38.000 -0.011 0.000 1.368 50 I HN 0.697 nan 8.210 nan 0.000 0.466 51 E N 5.902 126.165 120.200 0.106 0.000 2.194 51 E HA 0.615 4.965 4.350 -0.000 0.000 0.284 51 E C -0.228 176.421 176.600 0.081 0.000 1.035 51 E CA -0.279 56.219 56.400 0.163 0.000 0.836 51 E CB 0.972 30.849 29.700 0.295 0.000 1.070 51 E HN 0.844 nan 8.360 nan 0.000 0.401 52 G N 2.036 110.856 108.800 0.034 0.000 2.320 52 G HA2 0.159 4.118 3.960 -0.000 0.000 0.297 52 G HA3 0.159 4.118 3.960 -0.000 0.000 0.297 52 G C -1.455 173.443 174.900 -0.004 0.000 1.344 52 G CA -0.521 44.593 45.100 0.022 0.000 0.851 52 G HN 0.421 nan 8.290 nan 0.000 0.567 53 S N -1.168 114.537 115.700 0.009 0.000 2.509 53 S HA 0.486 4.955 4.470 -0.000 0.000 0.297 53 S C 1.691 176.305 174.600 0.024 0.000 1.118 53 S CA 0.123 58.329 58.200 0.010 0.000 1.074 53 S CB 1.433 64.640 63.200 0.012 0.000 1.038 53 S HN 1.865 nan 8.310 nan 0.000 0.498 54 V N 2.807 122.746 119.914 0.041 0.000 2.688 54 V HA -0.072 4.048 4.120 -0.000 0.000 0.256 54 V C 2.144 178.253 176.094 0.026 0.000 1.084 54 V CA 2.211 64.545 62.300 0.056 0.000 1.103 54 V CB -2.156 29.741 31.823 0.123 0.000 0.688 54 V HN 0.999 nan 8.190 nan 0.000 0.480 55 T N -2.722 111.845 114.554 0.022 0.000 3.051 55 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 55 T C 0.870 175.568 174.700 -0.003 0.000 1.127 55 T CA 1.020 63.123 62.100 0.005 0.000 1.107 55 T CB -0.545 68.328 68.868 0.010 0.000 0.898 55 T HN 0.566 nan 8.240 nan 0.000 0.517 56 D N 1.120 121.523 120.400 0.005 0.000 2.456 56 D HA 0.546 5.185 4.640 -0.000 0.000 0.219 56 D C 1.146 177.447 176.300 0.002 0.000 1.126 56 D CA -0.135 53.867 54.000 0.005 0.000 0.890 56 D CB 1.030 41.838 40.800 0.014 0.000 1.025 56 D HN 0.252 nan 8.370 nan 0.000 0.511 57 A N 3.152 125.964 122.820 -0.014 0.000 1.969 57 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 57 A C 1.979 179.555 177.584 -0.014 0.000 1.169 57 A CA 1.515 53.535 52.037 -0.028 0.000 0.635 57 A CB -0.374 18.599 19.000 -0.046 0.000 0.810 57 A HN 0.576 nan 8.150 nan 0.000 0.445 58 G N -0.043 108.755 108.800 -0.002 0.000 2.434 58 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.214 58 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.214 58 G C 1.557 176.473 174.900 0.027 0.000 1.202 58 G CA 0.949 46.054 45.100 0.008 0.000 0.788 58 G HN 0.472 nan 8.290 nan 0.000 0.539 59 L N 0.125 121.367 121.223 0.031 0.000 2.021 59 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 59 L C 2.860 179.776 176.870 0.076 0.000 1.074 59 L CA 1.300 56.167 54.840 0.045 0.000 0.760 59 L CB -0.163 41.919 42.059 0.037 0.000 0.889 59 L HN 0.209 nan 8.230 nan 0.000 0.433 60 L N -0.844 120.430 121.223 0.084 0.000 2.093 60 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 60 L C 2.697 179.700 176.870 0.222 0.000 1.085 60 L CA 1.186 56.127 54.840 0.169 0.000 0.755 60 L CB -0.681 41.441 42.059 0.105 0.000 0.904 60 L HN 0.391 nan 8.230 nan 0.000 0.435 61 E N 0.735 120.990 120.200 0.091 0.000 2.077 61 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 61 E C 2.274 178.949 176.600 0.126 0.000 0.989 61 E CA 1.223 57.666 56.400 0.071 0.000 0.800 61 E CB 0.065 29.772 29.700 0.012 0.000 0.746 61 E HN 0.420 nan 8.360 nan 0.000 0.452 62 R N -0.011 120.550 120.500 0.102 0.000 2.096 62 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 62 R C 2.375 178.745 176.300 0.118 0.000 1.127 62 R CA 1.100 57.256 56.100 0.093 0.000 0.968 62 R CB -0.275 30.064 30.300 0.064 0.000 0.861 62 R HN 0.098 nan 8.270 nan 0.000 0.440 63 A N 0.776 123.680 122.820 0.140 0.000 1.873 63 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 63 A C 1.862 179.521 177.584 0.125 0.000 1.186 63 A CA 1.064 53.160 52.037 0.099 0.000 0.616 63 A CB -0.598 18.422 19.000 0.033 0.000 0.823 63 A HN 0.191 nan 8.150 nan 0.000 0.442 64 F N 0.317 120.307 119.950 0.067 0.000 2.269 64 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 64 F C 2.238 178.081 175.800 0.071 0.000 1.082 64 F CA 1.557 59.605 58.000 0.080 0.000 1.360 64 F CB -0.085 38.937 39.000 0.036 0.000 1.041 64 F HN 0.294 nan 8.300 nan 0.000 0.512 65 D N -0.451 120.083 120.400 0.223 0.000 2.110 65 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 65 D C 2.416 178.774 176.300 0.096 0.000 0.975 65 D CA 1.699 55.778 54.000 0.132 0.000 0.839 65 D CB -0.015 40.843 40.800 0.097 0.000 0.996 65 D HN 0.302 nan 8.370 nan 0.000 0.464 66 S N 0.256 116.018 115.700 0.102 0.000 2.345 66 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 66 S C 2.049 176.711 174.600 0.103 0.000 1.031 66 S CA 0.676 58.930 58.200 0.090 0.000 0.996 66 S CB -1.003 62.255 63.200 0.095 0.000 0.882 66 S HN 0.287 nan 8.310 nan 0.000 0.445 67 F N 2.718 122.654 119.950 -0.023 0.000 2.325 67 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 67 F C 0.869 176.642 175.800 -0.046 0.000 1.090 67 F CA 0.926 58.897 58.000 -0.048 0.000 1.392 67 F CB -0.499 38.441 39.000 -0.099 0.000 1.053 67 F HN 0.008 nan 8.300 nan 0.000 0.521 68 K N 0.992 121.380 120.400 -0.019 0.000 4.418 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.285 68 K C -2.630 173.879 176.600 -0.152 0.000 0.874 68 K CA 0.469 56.716 56.287 -0.067 0.000 0.844 68 K CB -2.870 29.574 32.500 -0.094 0.000 1.691 68 K HN 0.410 nan 8.250 nan 0.000 0.433 69 P HA 0.115 nan 4.420 nan 0.000 0.275 69 P C 1.107 178.389 177.300 -0.031 0.000 1.228 69 P CA 0.169 63.289 63.100 0.033 0.000 0.786 69 P CB 1.121 32.863 31.700 0.071 0.000 0.927 70 T N -1.397 113.123 114.554 -0.055 0.000 3.051 70 T HA 0.074 4.423 4.350 -0.000 0.000 0.255 70 T C 0.271 174.719 174.700 -0.420 0.000 1.085 70 T CA 0.735 62.733 62.100 -0.170 0.000 1.109 70 T CB -0.502 68.307 68.868 -0.099 0.000 0.921 70 T HN 0.496 nan 8.240 nan 0.000 0.488 71 H N -0.836 118.194 119.070 -0.067 0.000 2.851 71 H HA 0.734 5.290 4.556 -0.000 0.000 0.372 71 H C -1.487 173.805 175.328 -0.059 0.000 1.158 71 H CA -0.769 55.226 56.048 -0.087 0.000 1.159 71 H CB 2.376 32.017 29.762 -0.201 0.000 1.757 71 H HN 0.018 nan 8.280 nan 0.000 0.546 72 V N 2.759 122.725 119.914 0.086 0.000 2.588 72 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 72 V C -0.797 175.335 176.094 0.063 0.000 1.042 72 V CA -0.767 61.577 62.300 0.073 0.000 0.877 72 V CB 2.024 33.930 31.823 0.138 0.000 0.996 72 V HN 0.507 nan 8.190 nan 0.000 0.425 73 V N 3.960 123.917 119.914 0.071 0.000 2.350 73 V HA 0.348 4.468 4.120 -0.000 0.000 0.285 73 V C -0.533 175.616 176.094 0.092 0.000 1.014 73 V CA -0.666 61.674 62.300 0.066 0.000 0.831 73 V CB 1.277 33.226 31.823 0.210 0.000 1.000 73 V HN 0.906 nan 8.190 nan 0.000 0.433 74 H N 3.273 122.280 119.070 -0.105 0.000 2.787 74 H HA 0.408 4.964 4.556 -0.000 0.000 0.275 74 H C 0.643 175.944 175.328 -0.044 0.000 1.183 74 H CA 0.134 56.153 56.048 -0.049 0.000 1.290 74 H CB 1.386 31.126 29.762 -0.037 0.000 1.438 74 H HN 0.579 nan 8.280 nan 0.000 0.487 75 S N 2.910 118.551 115.700 -0.098 0.000 2.666 75 S HA 0.410 4.880 4.470 -0.000 0.000 0.239 75 S C 0.284 174.860 174.600 -0.039 0.000 1.031 75 S CA 0.087 58.321 58.200 0.057 0.000 1.015 75 S CB -0.051 63.331 63.200 0.304 0.000 0.981 75 S HN 0.768 nan 8.310 nan 0.000 0.547 76 A N 1.634 124.349 122.820 -0.176 0.000 2.409 76 A HA 0.761 5.081 4.320 -0.000 0.000 0.267 76 A C 0.182 177.720 177.584 -0.076 0.000 1.127 76 A CA 0.170 52.161 52.037 -0.075 0.000 0.795 76 A CB 0.138 19.150 19.000 0.020 0.000 1.061 76 A HN 0.742 nan 8.150 nan 0.000 0.502 77 A N 1.615 124.471 122.820 0.059 0.000 2.547 77 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 77 A C -0.299 177.383 177.584 0.163 0.000 1.056 77 A CA 0.098 52.232 52.037 0.161 0.000 0.688 77 A CB 1.065 20.237 19.000 0.286 0.000 1.282 77 A HN 2.265 nan 8.150 nan 0.000 0.400 78 A N 0.790 123.685 122.820 0.126 0.000 2.305 78 A HA 0.791 5.111 4.320 -0.000 0.000 0.322 78 A C -0.335 177.227 177.584 -0.037 0.000 1.187 78 A CA 0.113 52.132 52.037 -0.030 0.000 0.825 78 A CB 0.210 19.199 19.000 -0.018 0.000 1.164 78 A HN 2.069 nan 8.150 nan 0.000 0.498 79 Y N 0.787 120.929 120.300 -0.263 0.000 2.690 79 Y HA 0.140 4.689 4.550 -0.001 0.000 0.306 79 Y C 1.328 177.065 175.900 -0.273 0.000 0.927 79 Y CA 0.203 58.007 58.100 -0.492 0.000 1.039 79 Y CB -0.335 37.364 38.460 -1.270 0.000 1.437 79 Y HN 0.578 nan 8.280 nan 0.000 0.585 80 K N 0.880 120.949 120.400 -0.552 0.000 2.211 80 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 80 K C -0.344 176.190 176.600 -0.109 0.000 1.050 80 K CA 1.691 57.776 56.287 -0.336 0.000 0.945 80 K CB 0.071 32.324 32.500 -0.412 0.000 0.732 80 K HN 0.209 nan 8.250 nan 0.000 0.451 81 D N 1.595 121.947 120.400 -0.081 0.000 2.461 81 D HA 0.188 4.827 4.640 -0.000 0.000 0.240 81 D C -1.903 174.429 176.300 0.053 0.000 1.094 81 D CA -2.783 51.209 54.000 -0.013 0.000 0.868 81 D CB 1.814 42.598 40.800 -0.028 0.000 1.062 81 D HN -0.059 nan 8.370 nan 0.000 0.530 82 P HA -0.020 nan 4.420 nan 0.000 0.230 82 P C 0.237 177.711 177.300 0.291 0.000 1.158 82 P CA 0.548 63.754 63.100 0.176 0.000 0.769 82 P CB 0.622 32.414 31.700 0.153 0.000 0.807 83 D N -0.796 119.696 120.400 0.153 0.000 2.348 83 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 83 D C 0.507 176.698 176.300 -0.182 0.000 0.998 83 D CA 0.691 54.686 54.000 -0.010 0.000 0.873 83 D CB -0.414 40.326 40.800 -0.100 0.000 0.925 83 D HN 0.103 nan 8.370 nan 0.000 0.524 84 D N 0.304 120.716 120.400 0.021 0.000 2.741 84 D HA -0.022 4.618 4.640 -0.000 0.000 0.233 84 D C 0.721 177.130 176.300 0.181 0.000 1.160 84 D CA -0.493 53.512 54.000 0.008 0.000 1.003 84 D CB -0.172 40.628 40.800 -0.001 0.000 1.064 84 D HN 0.014 nan 8.370 nan 0.000 0.503 85 W N 1.836 123.149 121.300 0.023 0.000 2.342 85 W HA -0.121 4.539 4.660 -0.000 0.000 0.297 85 W C 2.114 178.650 176.519 0.029 0.000 1.213 85 W CA 0.697 58.062 57.345 0.033 0.000 1.251 85 W CB -1.468 28.013 29.460 0.035 0.000 1.136 85 W HN 0.396 nan 8.180 nan 0.000 0.526 86 A N 0.263 123.213 122.820 0.216 0.000 1.902 86 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 86 A C 2.005 179.647 177.584 0.097 0.000 1.181 86 A CA 2.136 54.251 52.037 0.129 0.000 0.623 86 A CB -0.682 18.357 19.000 0.065 0.000 0.818 86 A HN 0.214 nan 8.150 nan 0.000 0.443 87 E N 0.515 120.764 120.200 0.082 0.000 2.072 87 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 87 E C 1.370 178.016 176.600 0.077 0.000 0.982 87 E CA 1.537 57.970 56.400 0.056 0.000 0.803 87 E CB -0.300 29.415 29.700 0.024 0.000 0.755 87 E HN 0.511 nan 8.360 nan 0.000 0.453 88 D N 0.070 120.539 120.400 0.115 0.000 2.104 88 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 88 D C 1.781 178.157 176.300 0.126 0.000 0.994 88 D CA 1.849 55.931 54.000 0.137 0.000 0.830 88 D CB -0.593 40.315 40.800 0.179 0.000 0.959 88 D HN 0.315 nan 8.370 nan 0.000 0.452 89 A N 0.862 123.755 122.820 0.122 0.000 1.902 89 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 89 A C 2.286 179.914 177.584 0.073 0.000 1.181 89 A CA 2.369 54.464 52.037 0.097 0.000 0.623 89 A CB -0.827 18.233 19.000 0.101 0.000 0.818 89 A HN 0.241 nan 8.150 nan 0.000 0.443 90 A N -1.040 121.819 122.820 0.065 0.000 1.845 90 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 90 A C 2.355 179.967 177.584 0.047 0.000 1.195 90 A CA 2.402 54.464 52.037 0.041 0.000 0.616 90 A CB -1.354 17.667 19.000 0.034 0.000 0.832 90 A HN 0.422 nan 8.150 nan 0.000 0.443 91 T N 0.667 115.258 114.554 0.062 0.000 2.701 91 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 91 T C 1.750 176.519 174.700 0.114 0.000 1.040 91 T CA 1.536 63.682 62.100 0.077 0.000 1.147 91 T CB -0.372 68.536 68.868 0.066 0.000 0.865 91 T HN 0.514 nan 8.240 nan 0.000 0.426 92 N N 0.602 119.377 118.700 0.124 0.000 2.376 92 N HA 0.035 4.775 4.740 -0.000 0.000 0.177 92 N C 1.792 177.383 175.510 0.135 0.000 1.024 92 N CA 0.544 53.683 53.050 0.150 0.000 0.893 92 N CB -0.158 38.425 38.487 0.162 0.000 0.980 92 N HN 0.259 nan 8.380 nan 0.000 0.439 93 V N 0.888 120.860 119.914 0.097 0.000 2.490 93 V HA 0.017 4.136 4.120 -0.000 0.000 0.238 93 V C 2.258 178.335 176.094 -0.028 0.000 1.056 93 V CA 0.752 63.097 62.300 0.075 0.000 1.075 93 V CB -0.422 31.451 31.823 0.084 0.000 0.746 93 V HN 0.055 nan 8.190 nan 0.000 0.479 94 Q N 0.810 120.586 119.800 -0.041 0.000 2.084 94 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 94 Q C 2.326 178.284 176.000 -0.071 0.000 0.978 94 Q CA 1.978 57.727 55.803 -0.090 0.000 0.844 94 Q CB -0.856 27.848 28.738 -0.058 0.000 0.898 94 Q HN 0.678 nan 8.270 nan 0.000 0.426 95 G N 0.398 109.197 108.800 -0.003 0.000 2.446 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 95 G C 1.684 176.553 174.900 -0.052 0.000 1.168 95 G CA 1.192 46.306 45.100 0.022 0.000 0.771 95 G HN 0.343 nan 8.290 nan 0.000 0.551 96 S N 0.537 116.243 115.700 0.009 0.000 2.370 96 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 96 S C 2.280 176.793 174.600 -0.146 0.000 1.033 96 S CA 1.074 59.221 58.200 -0.088 0.000 1.011 96 S CB -0.225 63.038 63.200 0.105 0.000 0.852 96 S HN 0.397 nan 8.310 nan 0.000 0.457 97 I N 1.996 122.473 120.570 -0.155 0.000 2.202 97 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 97 I C 2.117 178.117 176.117 -0.196 0.000 1.091 97 I CA 0.870 62.038 61.300 -0.220 0.000 1.368 97 I CB -0.474 37.293 38.000 -0.390 0.000 1.058 97 I HN 0.216 nan 8.210 nan 0.000 0.410 98 N N 0.746 119.339 118.700 -0.178 0.000 2.084 98 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 98 N C 1.952 177.329 175.510 -0.221 0.000 1.030 98 N CA 1.263 54.211 53.050 -0.170 0.000 0.849 98 N CB -0.693 37.724 38.487 -0.116 0.000 1.012 98 N HN 0.153 nan 8.380 nan 0.000 0.423 99 V N 1.588 121.363 119.914 -0.232 0.000 2.332 99 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 99 V C 2.418 178.359 176.094 -0.256 0.000 1.055 99 V CA 1.861 64.007 62.300 -0.256 0.000 1.038 99 V CB -1.043 30.536 31.823 -0.405 0.000 0.651 99 V HN 0.320 nan 8.190 nan 0.000 0.450 100 A N -0.527 122.168 122.820 -0.209 0.000 1.898 100 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 100 A C 2.325 179.810 177.584 -0.166 0.000 1.181 100 A CA 1.500 53.452 52.037 -0.143 0.000 0.620 100 A CB -0.364 18.590 19.000 -0.076 0.000 0.819 100 A HN 0.405 nan 8.150 nan 0.000 0.442 101 K N -0.090 120.196 120.400 -0.190 0.000 2.025 101 K HA -0.024 4.295 4.320 -0.000 0.000 0.207 101 K C 2.343 178.785 176.600 -0.263 0.000 1.049 101 K CA 1.343 57.520 56.287 -0.183 0.000 0.933 101 K CB -0.852 31.549 32.500 -0.165 0.000 0.714 101 K HN 0.424 nan 8.250 nan 0.000 0.438 102 A N 1.613 124.177 122.820 -0.426 0.000 1.883 102 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 102 A C 2.444 179.548 177.584 -0.800 0.000 1.186 102 A CA 2.314 53.912 52.037 -0.732 0.000 0.624 102 A CB -0.731 17.547 19.000 -1.204 0.000 0.822 102 A HN 0.320 nan 8.150 nan 0.000 0.444 103 A N -0.796 121.630 122.820 -0.656 0.000 1.908 103 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 103 A C 2.497 180.030 177.584 -0.085 0.000 1.181 103 A CA 2.304 54.246 52.037 -0.158 0.000 0.627 103 A CB -0.989 18.012 19.000 0.002 0.000 0.818 103 A HN 0.623 nan 8.150 nan 0.000 0.445 104 S N -0.587 115.041 115.700 -0.121 0.000 2.368 104 S HA -0.203 4.266 4.470 -0.000 0.000 0.225 104 S C 2.125 176.684 174.600 -0.068 0.000 1.030 104 S CA 1.916 60.070 58.200 -0.076 0.000 0.999 104 S CB -0.307 62.848 63.200 -0.075 0.000 0.844 104 S HN 0.629 nan 8.310 nan 0.000 0.459 105 K N 0.393 120.732 120.400 -0.101 0.000 2.057 105 K HA 0.085 4.404 4.320 -0.000 0.000 0.206 105 K C 1.845 178.427 176.600 -0.031 0.000 1.050 105 K CA 1.130 57.374 56.287 -0.072 0.000 0.935 105 K CB -0.427 32.014 32.500 -0.098 0.000 0.715 105 K HN 0.386 nan 8.250 nan 0.000 0.439 106 A N 0.415 123.230 122.820 -0.009 0.000 2.235 106 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 106 A C 1.151 178.764 177.584 0.048 0.000 1.172 106 A CA 0.751 52.832 52.037 0.074 0.000 0.786 106 A CB -0.557 18.597 19.000 0.257 0.000 0.804 106 A HN 0.555 nan 8.150 nan 0.000 0.479 107 G N -0.062 108.745 108.800 0.012 0.000 2.283 107 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.280 107 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.280 107 G C 0.491 175.380 174.900 -0.018 0.000 1.029 107 G CA 0.676 45.772 45.100 -0.006 0.000 0.840 107 G HN 1.884 nan 8.290 nan 0.000 0.505 108 V N -2.384 117.531 119.914 0.001 0.000 2.901 108 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 108 V C 1.573 177.603 176.094 -0.106 0.000 1.084 108 V CA 1.248 63.520 62.300 -0.046 0.000 1.184 108 V CB 0.763 32.599 31.823 0.020 0.000 0.941 108 V HN 0.361 nan 8.190 nan 0.000 0.493 109 K N 2.594 122.854 120.400 -0.233 0.000 2.103 109 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 109 K C 0.406 176.934 176.600 -0.119 0.000 1.052 109 K CA 1.151 57.314 56.287 -0.207 0.000 0.945 109 K CB 0.012 32.316 32.500 -0.327 0.000 0.722 109 K HN 0.688 nan 8.250 nan 0.000 0.443 110 R N 0.104 120.532 120.500 -0.120 0.000 2.566 110 R HA 0.335 4.675 4.340 -0.000 0.000 0.271 110 R C -1.604 174.722 176.300 0.044 0.000 1.071 110 R CA -0.539 55.575 56.100 0.023 0.000 0.915 110 R CB 1.396 31.781 30.300 0.141 0.000 1.228 110 R HN 0.021 nan 8.270 nan 0.000 0.449 111 L N 3.138 124.390 121.223 0.048 0.000 2.341 111 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 111 L C -1.265 175.621 176.870 0.027 0.000 1.005 111 L CA -1.140 53.726 54.840 0.044 0.000 0.818 111 L CB 1.639 43.719 42.059 0.036 0.000 1.259 111 L HN 0.513 nan 8.230 nan 0.000 0.418 112 L N 4.984 126.200 121.223 -0.013 0.000 2.305 112 L HA 0.541 4.880 4.340 -0.000 0.000 0.284 112 L C -0.872 175.825 176.870 -0.288 0.000 1.013 112 L CA 0.070 54.842 54.840 -0.113 0.000 0.819 112 L CB 1.415 43.413 42.059 -0.101 0.000 1.227 112 L HN 0.691 nan 8.230 nan 0.000 0.417 113 N N 3.415 121.949 118.700 -0.277 0.000 2.370 113 N HA 0.631 5.370 4.740 -0.000 0.000 0.303 113 N C -1.633 173.621 175.510 -0.425 0.000 1.103 113 N CA -0.343 52.519 53.050 -0.313 0.000 0.848 113 N CB 1.018 39.480 38.487 -0.042 0.000 1.235 113 N HN 0.320 nan 8.380 nan 0.000 0.496 114 F N 0.907 120.887 119.950 0.051 0.000 2.458 114 F HA 0.438 4.964 4.527 -0.000 0.000 0.336 114 F C 0.292 176.075 175.800 -0.028 0.000 1.114 114 F CA -0.751 57.264 58.000 0.024 0.000 0.987 114 F CB 1.648 40.664 39.000 0.026 0.000 1.130 114 F HN 0.361 nan 8.300 nan 0.000 0.458 115 Q N 1.293 121.173 119.800 0.134 0.000 2.337 115 Q HA 0.381 4.720 4.340 -0.000 0.000 0.266 115 Q C -0.423 175.531 176.000 -0.078 0.000 1.023 115 Q CA -0.586 55.207 55.803 -0.017 0.000 0.829 115 Q CB 1.983 30.686 28.738 -0.058 0.000 1.306 115 Q HN 0.701 nan 8.270 nan 0.000 0.449 116 T N 1.919 116.356 114.554 -0.195 0.000 2.897 116 T HA 0.488 4.837 4.350 -0.000 0.000 0.294 116 T C 0.832 175.397 174.700 -0.224 0.000 1.004 116 T CA 0.280 62.233 62.100 -0.245 0.000 1.106 116 T CB 0.634 69.208 68.868 -0.490 0.000 0.949 116 T HN 0.699 nan 8.240 nan 0.000 0.520 117 A N 4.626 127.372 122.820 -0.123 0.000 2.216 117 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 117 A C 2.190 179.748 177.584 -0.043 0.000 1.160 117 A CA 0.773 52.806 52.037 -0.006 0.000 0.725 117 A CB -0.696 18.362 19.000 0.097 0.000 0.784 117 A HN 0.906 nan 8.150 nan 0.000 0.472 118 L N -0.137 120.984 121.223 -0.170 0.000 2.353 118 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 118 L C 2.786 179.510 176.870 -0.242 0.000 1.133 118 L CA 1.105 55.814 54.840 -0.219 0.000 0.798 118 L CB -0.853 41.013 42.059 -0.321 0.000 0.922 118 L HN 0.811 nan 8.230 nan 0.000 0.445 119 C N -1.764 117.354 119.300 -0.302 0.000 2.410 119 C HA -0.193 4.266 4.460 -0.000 0.000 0.281 119 C C 2.413 177.244 174.990 -0.265 0.000 1.318 119 C CA 0.053 58.871 59.018 -0.333 0.000 1.776 119 C CB -1.432 26.039 27.740 -0.448 0.000 1.942 119 C HN 0.463 nan 8.230 nan 0.000 0.508 120 Y N 2.582 122.841 120.300 -0.068 0.000 2.561 120 Y HA 0.332 4.882 4.550 -0.000 0.000 0.291 120 Y C 2.244 178.154 175.900 0.017 0.000 1.141 120 Y CA 0.792 58.877 58.100 -0.026 0.000 1.303 120 Y CB -1.099 37.348 38.460 -0.023 0.000 1.015 120 Y HN 0.658 nan 8.280 nan 0.000 0.547 121 G N 0.800 109.687 108.800 0.144 0.000 2.611 121 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 121 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 121 G C 0.090 175.179 174.900 0.315 0.000 1.233 121 G CA 0.035 45.293 45.100 0.264 0.000 0.993 121 G HN 0.324 nan 8.290 nan 0.000 0.553 122 R N 2.198 122.874 120.500 0.293 0.000 2.205 122 R HA 0.398 4.738 4.340 -0.000 0.000 0.342 122 R C -1.935 174.418 176.300 0.089 0.000 1.058 122 R CA -1.051 55.142 56.100 0.155 0.000 0.904 122 R CB 1.109 31.443 30.300 0.057 0.000 1.089 122 R HN 0.434 nan 8.270 nan 0.000 0.471 123 P HA 0.130 nan 4.420 nan 0.000 0.276 123 P C -0.261 177.036 177.300 -0.005 0.000 1.244 123 P CA -0.274 62.834 63.100 0.014 0.000 0.801 123 P CB 1.474 33.146 31.700 -0.047 0.000 1.006 124 A N 1.418 124.228 122.820 -0.016 0.000 2.095 124 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 124 A C 0.707 178.274 177.584 -0.030 0.000 1.162 124 A CA 0.945 52.971 52.037 -0.018 0.000 0.753 124 A CB -0.268 18.724 19.000 -0.013 0.000 0.840 124 A HN 0.584 nan 8.150 nan 0.000 0.468 125 T N 0.039 114.564 114.554 -0.048 0.000 2.879 125 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 125 T C -1.128 173.526 174.700 -0.077 0.000 0.993 125 T CA -0.316 61.751 62.100 -0.055 0.000 0.975 125 T CB 1.809 70.644 68.868 -0.055 0.000 0.981 125 T HN -0.036 nan 8.240 nan 0.000 0.439 126 V N 4.420 124.297 119.914 -0.063 0.000 2.656 126 V HA 0.479 4.598 4.120 -0.000 0.000 0.307 126 V C -2.134 173.927 176.094 -0.056 0.000 1.051 126 V CA -1.949 60.309 62.300 -0.069 0.000 0.893 126 V CB 1.539 33.329 31.823 -0.055 0.000 0.999 126 V HN 0.741 nan 8.190 nan 0.000 0.426 127 P HA 0.236 nan 4.420 nan 0.000 0.266 127 P C -0.409 176.827 177.300 -0.107 0.000 1.195 127 P CA -0.055 63.003 63.100 -0.070 0.000 0.768 127 P CB 0.319 31.994 31.700 -0.042 0.000 0.838 128 I N 5.001 125.467 120.570 -0.175 0.000 2.421 128 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 128 I C -1.925 174.035 176.117 -0.263 0.000 1.089 128 I CA -1.918 59.195 61.300 -0.311 0.000 1.354 128 I CB 0.328 37.965 38.000 -0.605 0.000 1.413 128 I HN 0.181 nan 8.210 nan 0.000 0.513 129 P HA 0.007 nan 4.420 nan 0.000 0.269 129 P C 0.738 177.988 177.300 -0.085 0.000 1.215 129 P CA -0.242 62.801 63.100 -0.095 0.000 0.780 129 P CB 0.871 32.537 31.700 -0.057 0.000 0.898 130 I N 2.279 122.849 120.570 -0.001 0.000 2.614 130 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 130 I C 0.991 177.148 176.117 0.067 0.000 1.189 130 I CA 1.605 62.944 61.300 0.064 0.000 1.462 130 I CB -0.658 37.370 38.000 0.047 0.000 1.092 130 I HN 0.277 nan 8.210 nan 0.000 0.442 131 D N -1.050 119.366 120.400 0.027 0.000 2.325 131 D HA 0.058 4.698 4.640 -0.000 0.000 0.225 131 D C 0.716 177.040 176.300 0.041 0.000 1.096 131 D CA -0.017 53.998 54.000 0.024 0.000 0.844 131 D CB -0.676 40.125 40.800 0.001 0.000 0.925 131 D HN 0.130 nan 8.370 nan 0.000 0.513 132 S N 2.030 117.765 115.700 0.059 0.000 2.573 132 S HA 0.248 4.718 4.470 -0.000 0.000 0.277 132 S C -2.074 172.619 174.600 0.154 0.000 1.346 132 S CA -0.820 57.421 58.200 0.068 0.000 1.034 132 S CB 0.448 63.630 63.200 -0.030 0.000 0.879 132 S HN 0.258 nan 8.310 nan 0.000 0.528 133 P HA 0.145 nan 4.420 nan 0.000 0.272 133 P C -0.259 177.120 177.300 0.132 0.000 1.223 133 P CA -0.417 62.737 63.100 0.089 0.000 0.784 133 P CB -0.051 31.681 31.700 0.053 0.000 0.923 134 T N -1.749 112.823 114.554 0.030 0.000 2.832 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 134 T C 0.309 175.013 174.700 0.006 0.000 0.968 134 T CA -0.603 61.478 62.100 -0.032 0.000 1.107 134 T CB 0.407 69.204 68.868 -0.118 0.000 0.916 134 T HN 0.467 nan 8.240 nan 0.000 0.517 135 A N 4.194 127.032 122.820 0.031 0.000 3.292 135 A HA 0.488 4.808 4.320 -0.000 0.000 0.231 135 A C -2.629 175.017 177.584 0.103 0.000 0.952 135 A CA -1.167 50.909 52.037 0.065 0.000 1.044 135 A CB 0.377 19.434 19.000 0.094 0.000 1.236 135 A HN 0.719 nan 8.150 nan 0.000 0.525 136 P HA 0.358 nan 4.420 nan 0.000 0.272 136 P C -0.247 177.076 177.300 0.038 0.000 1.223 136 P CA 0.035 63.098 63.100 -0.062 0.000 0.784 136 P CB 0.412 32.026 31.700 -0.143 0.000 0.923 137 F N -1.590 118.329 119.950 -0.051 0.000 2.880 137 F HA 0.319 4.846 4.527 -0.000 0.000 0.328 137 F C 0.194 175.958 175.800 -0.060 0.000 1.146 137 F CA -0.583 57.384 58.000 -0.056 0.000 1.135 137 F CB -0.390 38.591 39.000 -0.031 0.000 1.151 137 F HN 0.215 nan 8.300 nan 0.000 0.523 138 T N -3.286 111.073 114.554 -0.325 0.000 2.930 138 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 138 T C 0.930 175.540 174.700 -0.150 0.000 1.052 138 T CA 0.109 62.093 62.100 -0.193 0.000 1.017 138 T CB 1.667 70.419 68.868 -0.194 0.000 1.137 138 T HN 0.031 nan 8.240 nan 0.000 0.511 139 S N 0.092 115.726 115.700 -0.110 0.000 2.372 139 S HA -0.217 4.252 4.470 -0.000 0.000 0.227 139 S C 1.604 176.241 174.600 0.061 0.000 1.044 139 S CA 1.711 59.858 58.200 -0.088 0.000 1.050 139 S CB -0.950 62.293 63.200 0.071 0.000 0.901 139 S HN 0.724 nan 8.310 nan 0.000 0.447 140 Y N 1.966 122.246 120.300 -0.033 0.000 2.145 140 Y HA 0.056 4.606 4.550 -0.000 0.000 0.286 140 Y C 2.508 178.369 175.900 -0.066 0.000 1.145 140 Y CA 1.367 59.461 58.100 -0.011 0.000 1.148 140 Y CB -1.252 37.218 38.460 0.016 0.000 0.981 140 Y HN 0.276 nan 8.280 nan 0.000 0.507 141 G N 0.072 108.766 108.800 -0.177 0.000 2.402 141 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 141 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 141 G C 1.834 176.611 174.900 -0.204 0.000 1.162 141 G CA 1.140 46.057 45.100 -0.305 0.000 0.777 141 G HN 0.465 nan 8.290 nan 0.000 0.539 142 I N 1.716 122.199 120.570 -0.145 0.000 2.163 142 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 142 I C 3.222 179.302 176.117 -0.061 0.000 1.081 142 I CA 1.608 62.844 61.300 -0.107 0.000 1.353 142 I CB -0.246 37.681 38.000 -0.122 0.000 1.054 142 I HN 0.323 nan 8.210 nan 0.000 0.407 143 S N 0.576 116.263 115.700 -0.022 0.000 2.368 143 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 143 S C 2.042 176.662 174.600 0.033 0.000 1.029 143 S CA 0.698 58.919 58.200 0.036 0.000 0.988 143 S CB -0.305 62.947 63.200 0.087 0.000 0.838 143 S HN 0.256 nan 8.310 nan 0.000 0.462 144 K N 1.178 121.566 120.400 -0.020 0.000 2.097 144 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 144 K C 2.345 178.900 176.600 -0.074 0.000 1.049 144 K CA 1.569 57.820 56.287 -0.060 0.000 0.933 144 K CB -1.219 31.148 32.500 -0.221 0.000 0.717 144 K HN 0.491 nan 8.250 nan 0.000 0.442 145 T N 1.356 115.844 114.554 -0.110 0.000 2.708 145 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 145 T C 1.950 176.610 174.700 -0.067 0.000 1.037 145 T CA 1.589 63.619 62.100 -0.116 0.000 1.146 145 T CB -0.181 68.608 68.868 -0.132 0.000 0.865 145 T HN 0.335 nan 8.240 nan 0.000 0.435 146 A N 1.357 124.165 122.820 -0.020 0.000 1.873 146 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 146 A C 2.645 180.326 177.584 0.162 0.000 1.186 146 A CA 1.813 53.872 52.037 0.037 0.000 0.616 146 A CB -1.438 17.625 19.000 0.105 0.000 0.823 146 A HN 0.498 nan 8.150 nan 0.000 0.442 147 G N -0.267 108.631 108.800 0.165 0.000 2.529 147 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 147 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 147 G C 1.516 176.505 174.900 0.149 0.000 1.177 147 G CA 1.293 46.506 45.100 0.188 0.000 0.773 147 G HN 0.683 nan 8.290 nan 0.000 0.573 148 E N 0.549 120.786 120.200 0.063 0.000 2.072 148 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 148 E C 2.770 179.371 176.600 0.002 0.000 0.985 148 E CA 0.971 57.387 56.400 0.026 0.000 0.801 148 E CB -0.266 29.416 29.700 -0.029 0.000 0.750 148 E HN 0.351 nan 8.360 nan 0.000 0.452 149 A N 0.309 123.101 122.820 -0.046 0.000 1.933 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 149 A C 1.851 179.342 177.584 -0.154 0.000 1.175 149 A CA 1.064 53.020 52.037 -0.134 0.000 0.628 149 A CB -0.764 18.101 19.000 -0.226 0.000 0.814 149 A HN 0.326 nan 8.150 nan 0.000 0.444 150 F N -0.011 119.922 119.950 -0.027 0.000 2.102 150 F HA -0.100 4.426 4.527 -0.000 0.000 0.298 150 F C 2.127 177.907 175.800 -0.033 0.000 1.105 150 F CA 1.374 59.356 58.000 -0.029 0.000 1.239 150 F CB -0.610 38.373 39.000 -0.028 0.000 0.991 150 F HN 0.085 nan 8.300 nan 0.000 0.474 151 L N -0.970 120.344 121.223 0.151 0.000 2.079 151 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 151 L C 2.361 179.254 176.870 0.039 0.000 1.081 151 L CA 0.866 55.748 54.840 0.070 0.000 0.752 151 L CB -0.555 41.539 42.059 0.057 0.000 0.896 151 L HN 0.137 nan 8.230 nan 0.000 0.433 152 M N -1.233 118.378 119.600 0.018 0.000 2.460 152 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 152 M C 1.950 178.246 176.300 -0.006 0.000 1.071 152 M CA 1.451 56.748 55.300 -0.005 0.000 1.096 152 M CB -0.730 31.849 32.600 -0.035 0.000 1.408 152 M HN 0.325 nan 8.290 nan 0.000 0.463 153 M N -1.304 118.300 119.600 0.007 0.000 2.561 153 M HA 0.026 4.506 4.480 -0.000 0.000 0.238 153 M C 0.854 177.167 176.300 0.020 0.000 1.131 153 M CA -0.031 55.276 55.300 0.012 0.000 1.046 153 M CB -0.082 32.537 32.600 0.031 0.000 1.532 153 M HN 0.023 nan 8.290 nan 0.000 0.497 154 S N 1.471 117.182 115.700 0.019 0.000 2.585 154 S HA -0.005 4.465 4.470 -0.000 0.000 0.273 154 S C 0.968 175.569 174.600 0.000 0.000 1.339 154 S CA -0.454 57.749 58.200 0.006 0.000 1.028 154 S CB 0.646 63.846 63.200 -0.000 0.000 0.906 154 S HN 0.498 nan 8.310 nan 0.000 0.528 155 D N 2.175 122.571 120.400 -0.007 0.000 2.347 155 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 155 D C 0.526 176.822 176.300 -0.007 0.000 0.985 155 D CA 0.183 54.178 54.000 -0.007 0.000 0.879 155 D CB -0.416 40.377 40.800 -0.012 0.000 0.919 155 D HN 0.243 nan 8.370 nan 0.000 0.526 156 V N 2.068 121.977 119.914 -0.008 0.000 2.715 156 V HA 0.161 4.281 4.120 -0.000 0.000 0.299 156 V C -2.028 174.071 176.094 0.008 0.000 1.054 156 V CA -1.228 61.069 62.300 -0.005 0.000 1.077 156 V CB 0.969 32.787 31.823 -0.008 0.000 0.972 156 V HN 0.023 nan 8.190 nan 0.000 0.484 157 P HA 0.170 nan 4.420 nan 0.000 0.267 157 P C -0.886 176.442 177.300 0.047 0.000 1.209 157 P CA 0.164 63.283 63.100 0.032 0.000 0.763 157 P CB 0.430 32.149 31.700 0.033 0.000 0.816 158 V N 5.154 125.104 119.914 0.061 0.000 2.495 158 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 158 V C 0.048 176.218 176.094 0.127 0.000 1.031 158 V CA -0.688 61.654 62.300 0.071 0.000 0.871 158 V CB 2.333 34.184 31.823 0.047 0.000 0.988 158 V HN 0.187 nan 8.190 nan 0.000 0.432 159 V N 3.461 123.458 119.914 0.139 0.000 2.384 159 V HA 0.485 4.604 4.120 -0.000 0.000 0.287 159 V C 0.161 176.340 176.094 0.141 0.000 1.020 159 V CA -0.216 62.219 62.300 0.226 0.000 0.850 159 V CB 1.800 33.753 31.823 0.216 0.000 0.987 159 V HN 0.850 nan 8.190 nan 0.000 0.436 160 S N 6.122 121.927 115.700 0.175 0.000 2.566 160 S HA 0.616 5.086 4.470 -0.000 0.000 0.324 160 S C -0.630 174.070 174.600 0.166 0.000 1.081 160 S CA -0.579 57.684 58.200 0.105 0.000 1.105 160 S CB 0.244 63.472 63.200 0.046 0.000 0.981 160 S HN 0.585 nan 8.310 nan 0.000 0.464 161 L N 5.228 126.559 121.223 0.179 0.000 2.261 161 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 161 L C 0.293 177.266 176.870 0.171 0.000 1.059 161 L CA -0.632 54.333 54.840 0.209 0.000 0.816 161 L CB 0.543 42.756 42.059 0.256 0.000 1.191 161 L HN 0.467 nan 8.230 nan 0.000 0.431 162 R N 4.022 124.596 120.500 0.124 0.000 2.248 162 R HA 0.479 4.819 4.340 -0.000 0.000 0.328 162 R C -0.780 175.573 176.300 0.088 0.000 1.067 162 R CA 0.068 56.217 56.100 0.081 0.000 0.924 162 R CB 0.445 30.803 30.300 0.097 0.000 1.013 162 R HN 0.496 nan 8.270 nan 0.000 0.454 163 L N 2.555 123.801 121.223 0.038 0.000 2.317 163 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 163 L C 0.671 177.523 176.870 -0.031 0.000 1.024 163 L CA -1.053 53.786 54.840 -0.001 0.000 0.810 163 L CB 1.766 43.777 42.059 -0.080 0.000 1.240 163 L HN 0.687 nan 8.230 nan 0.000 0.427 164 A N 3.039 125.846 122.820 -0.021 0.000 2.364 164 A HA 0.151 4.471 4.320 -0.000 0.000 0.258 164 A C 0.121 177.620 177.584 -0.141 0.000 1.131 164 A CA -0.369 51.626 52.037 -0.070 0.000 0.800 164 A CB 0.015 19.007 19.000 -0.014 0.000 1.086 164 A HN 0.802 nan 8.150 nan 0.000 0.508 165 N N 0.123 118.688 118.700 -0.224 0.000 2.405 165 N HA 0.257 4.996 4.740 -0.000 0.000 0.260 165 N C -0.818 174.625 175.510 -0.111 0.000 1.152 165 N CA 0.040 52.963 53.050 -0.212 0.000 0.948 165 N CB 0.984 39.270 38.487 -0.336 0.000 1.111 165 N HN 0.319 nan 8.380 nan 0.000 0.485 166 V N 2.252 122.056 119.914 -0.183 0.000 2.498 166 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 166 V C 0.937 176.926 176.094 -0.176 0.000 1.048 166 V CA -0.500 61.669 62.300 -0.218 0.000 0.967 166 V CB 1.148 32.685 31.823 -0.476 0.000 0.988 166 V HN 0.657 nan 8.190 nan 0.000 0.473 167 T N 1.485 115.959 114.554 -0.134 0.000 2.925 167 T HA 0.927 5.277 4.350 -0.000 0.000 0.285 167 T C 0.044 174.601 174.700 -0.239 0.000 1.021 167 T CA 0.008 62.009 62.100 -0.165 0.000 1.042 167 T CB 1.923 70.710 68.868 -0.135 0.000 1.037 167 T HN 1.406 nan 8.240 nan 0.000 0.481 168 G N 1.218 109.820 108.800 -0.330 0.000 2.327 168 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 168 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 168 G C -3.371 171.122 174.900 -0.677 0.000 1.290 168 G CA -1.098 43.757 45.100 -0.407 0.000 0.857 168 G HN 0.678 nan 8.290 nan 0.000 0.520 169 P HA 0.236 nan 4.420 nan 0.000 0.260 169 P C 0.414 177.149 177.300 -0.942 0.000 1.172 169 P CA 0.729 62.988 63.100 -1.402 0.000 0.760 169 P CB 0.201 31.602 31.700 -0.497 0.000 0.773 170 R N -1.177 118.591 120.500 -1.219 0.000 3.919 170 R HA -0.202 4.138 4.340 -0.000 0.000 0.412 170 R C 0.091 176.290 176.300 -0.168 0.000 1.102 170 R CA 0.134 56.012 56.100 -0.371 0.000 1.082 170 R CB -2.209 28.015 30.300 -0.126 0.000 1.671 170 R HN 0.310 nan 8.270 nan 0.000 0.540 171 L N 0.676 121.770 121.223 -0.214 0.000 2.433 171 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 171 L C 0.908 177.845 176.870 0.110 0.000 1.128 171 L CA 1.122 55.923 54.840 -0.065 0.000 0.875 171 L CB 1.139 43.135 42.059 -0.105 0.000 1.171 171 L HN 0.222 nan 8.230 nan 0.000 0.463 172 A N 6.059 128.917 122.820 0.065 0.000 2.603 172 A HA 0.432 4.752 4.320 -0.000 0.000 0.277 172 A C 0.050 177.648 177.584 0.022 0.000 1.158 172 A CA 0.022 52.096 52.037 0.060 0.000 0.962 172 A CB -0.399 18.640 19.000 0.066 0.000 1.189 172 A HN 0.723 nan 8.150 nan 0.000 0.552 173 I N -5.084 115.499 120.570 0.021 0.000 3.108 173 I HA 0.960 5.130 4.170 -0.000 0.000 0.312 173 I C 0.389 176.502 176.117 -0.007 0.000 1.095 173 I CA -0.184 61.118 61.300 0.003 0.000 1.000 173 I CB 1.676 39.683 38.000 0.012 0.000 1.229 173 I HN 0.750 nan 8.210 nan 0.000 0.454 174 G N 2.633 111.415 108.800 -0.030 0.000 2.631 174 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.504 174 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.504 174 G C -2.417 172.402 174.900 -0.134 0.000 1.306 174 G CA -0.289 44.784 45.100 -0.045 0.000 0.897 174 G HN 0.624 nan 8.290 nan 0.000 0.520 175 P HA -0.019 nan 4.420 nan 0.000 0.218 175 P C 2.094 179.109 177.300 -0.475 0.000 1.149 175 P CA 1.631 64.398 63.100 -0.555 0.000 0.817 175 P CB 0.070 31.585 31.700 -0.309 0.000 0.785 176 I N 1.618 122.120 120.570 -0.113 0.000 2.133 176 I HA -0.104 4.066 4.170 -0.000 0.000 0.238 176 I C -0.201 175.986 176.117 0.117 0.000 1.074 176 I CA 1.661 62.977 61.300 0.027 0.000 1.342 176 I CB -2.308 35.704 38.000 0.021 0.000 1.053 176 I HN 0.006 nan 8.210 nan 0.000 0.404 177 P HA -0.108 nan 4.420 nan 0.000 0.220 177 P C 1.558 178.856 177.300 -0.003 0.000 1.148 177 P CA 1.559 64.644 63.100 -0.026 0.000 0.803 177 P CB -0.215 31.386 31.700 -0.166 0.000 0.782 178 T N -0.143 114.364 114.554 -0.078 0.000 2.708 178 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 178 T C 1.500 176.237 174.700 0.062 0.000 1.037 178 T CA 1.321 63.368 62.100 -0.087 0.000 1.146 178 T CB -0.754 67.966 68.868 -0.247 0.000 0.865 178 T HN -0.060 nan 8.240 nan 0.000 0.435 179 F N 0.317 120.339 119.950 0.120 0.000 2.171 179 F HA 0.060 4.586 4.527 -0.001 0.000 0.300 179 F C 2.158 178.027 175.800 0.115 0.000 1.090 179 F CA -0.221 57.864 58.000 0.141 0.000 1.293 179 F CB -1.326 37.766 39.000 0.154 0.000 1.013 179 F HN 0.184 nan 8.300 nan 0.000 0.486 180 Y N 1.177 121.584 120.300 0.178 0.000 2.097 180 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 180 Y C 2.376 178.312 175.900 0.061 0.000 1.152 180 Y CA 1.968 60.128 58.100 0.101 0.000 1.136 180 Y CB -0.410 38.107 38.460 0.094 0.000 0.975 180 Y HN -0.070 nan 8.280 nan 0.000 0.498 181 K N -0.217 120.245 120.400 0.103 0.000 2.026 181 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 181 K C 2.241 178.841 176.600 -0.000 0.000 1.048 181 K CA 1.724 58.010 56.287 -0.003 0.000 0.929 181 K CB -0.205 32.316 32.500 0.035 0.000 0.713 181 K HN 0.323 nan 8.250 nan 0.000 0.439 182 R N 0.731 121.279 120.500 0.080 0.000 2.075 182 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 182 R C 2.409 178.759 176.300 0.085 0.000 1.126 182 R CA 1.046 57.210 56.100 0.107 0.000 0.963 182 R CB -0.366 30.049 30.300 0.191 0.000 0.858 182 R HN 0.139 nan 8.270 nan 0.000 0.435 183 L N 0.753 122.025 121.223 0.082 0.000 2.046 183 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 183 L C 2.258 179.104 176.870 -0.039 0.000 1.077 183 L CA 1.465 56.324 54.840 0.032 0.000 0.747 183 L CB -0.267 41.792 42.059 -0.001 0.000 0.896 183 L HN 0.106 nan 8.230 nan 0.000 0.432 184 K N -0.180 120.151 120.400 -0.116 0.000 2.211 184 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 184 K C 1.840 178.393 176.600 -0.078 0.000 1.050 184 K CA 1.123 57.322 56.287 -0.147 0.000 0.945 184 K CB -0.085 32.246 32.500 -0.282 0.000 0.732 184 K HN 0.274 nan 8.250 nan 0.000 0.451 185 A N 0.121 122.915 122.820 -0.043 0.000 2.275 185 A HA 0.238 4.558 4.320 -0.000 0.000 0.212 185 A C 1.206 178.793 177.584 0.004 0.000 1.201 185 A CA 0.562 52.590 52.037 -0.016 0.000 0.843 185 A CB -0.102 18.897 19.000 -0.002 0.000 0.873 185 A HN 0.341 nan 8.150 nan 0.000 0.492 186 G N -0.446 108.360 108.800 0.011 0.000 2.198 186 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 186 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 186 G C -0.043 174.885 174.900 0.046 0.000 1.025 186 G CA 0.471 45.587 45.100 0.026 0.000 0.769 186 G HN 0.655 nan 8.290 nan 0.000 0.507 187 Q N -0.293 119.545 119.800 0.063 0.000 2.230 187 Q HA 0.473 4.813 4.340 -0.000 0.000 0.248 187 Q C 0.440 176.509 176.000 0.115 0.000 0.915 187 Q CA -0.552 55.301 55.803 0.083 0.000 0.900 187 Q CB 1.217 30.008 28.738 0.089 0.000 1.229 187 Q HN 0.338 nan 8.270 nan 0.000 0.439 188 K N 1.116 121.583 120.400 0.111 0.000 2.451 188 K HA 0.123 4.442 4.320 -0.000 0.000 0.280 188 K C -0.860 175.853 176.600 0.189 0.000 1.020 188 K CA -0.107 56.255 56.287 0.125 0.000 1.008 188 K CB 0.341 32.900 32.500 0.099 0.000 0.917 188 K HN 0.539 nan 8.250 nan 0.000 0.478 189 C N 3.379 122.789 119.300 0.184 0.000 2.454 189 C HA 0.654 5.114 4.460 -0.000 0.000 0.336 189 C C -0.561 174.503 174.990 0.125 0.000 1.189 189 C CA -0.942 58.205 59.018 0.215 0.000 1.877 189 C CB -0.118 27.746 27.740 0.207 0.000 2.348 189 C HN 0.809 nan 8.230 nan 0.000 0.508 190 F N -0.084 119.882 119.950 0.026 0.000 2.588 190 F HA 0.740 5.267 4.527 -0.001 0.000 0.310 190 F C -0.861 174.975 175.800 0.060 0.000 1.082 190 F CA -1.407 56.565 58.000 -0.046 0.000 0.929 190 F CB 0.138 39.143 39.000 0.007 0.000 1.254 190 F HN 0.471 nan 8.300 nan 0.000 0.455 191 C N 2.771 121.981 119.300 -0.149 0.000 2.303 191 C HA 0.700 5.160 4.460 -0.000 0.000 0.326 191 C C 0.383 175.396 174.990 0.038 0.000 1.285 191 C CA -0.759 58.207 59.018 -0.085 0.000 1.675 191 C CB 0.364 28.055 27.740 -0.081 0.000 2.289 191 C HN 0.984 nan 8.230 nan 0.000 0.512 192 S N 0.696 116.420 115.700 0.039 0.000 2.579 192 S HA 0.110 4.580 4.470 -0.000 0.000 0.275 192 S C -0.196 174.470 174.600 0.111 0.000 1.345 192 S CA -0.208 58.077 58.200 0.142 0.000 1.031 192 S CB 0.490 63.777 63.200 0.144 0.000 0.892 192 S HN 0.774 nan 8.310 nan 0.000 0.529 193 D N 1.518 121.981 120.400 0.104 0.000 2.619 193 D HA 0.275 4.915 4.640 -0.000 0.000 0.224 193 D C 0.107 176.452 176.300 0.074 0.000 1.133 193 D CA -0.162 53.885 54.000 0.078 0.000 1.017 193 D CB -0.640 40.198 40.800 0.063 0.000 1.077 193 D HN 0.706 nan 8.370 nan 0.000 0.503 194 T N -1.850 112.755 114.554 0.086 0.000 2.906 194 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 194 T C -0.464 174.287 174.700 0.085 0.000 1.075 194 T CA -0.864 61.283 62.100 0.079 0.000 1.005 194 T CB 1.687 70.606 68.868 0.084 0.000 1.136 194 T HN -0.125 nan 8.240 nan 0.000 0.498 195 V N 2.024 121.974 119.914 0.060 0.000 2.604 195 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 195 V C -0.509 175.605 176.094 0.034 0.000 1.043 195 V CA -0.881 61.451 62.300 0.053 0.000 0.888 195 V CB 1.822 33.648 31.823 0.006 0.000 0.995 195 V HN 0.894 nan 8.190 nan 0.000 0.429 196 R N 1.989 122.519 120.500 0.050 0.000 2.764 196 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 196 R C -1.812 174.415 176.300 -0.122 0.000 1.014 196 R CA -0.812 55.236 56.100 -0.088 0.000 0.904 196 R CB 2.195 32.380 30.300 -0.191 0.000 1.236 196 R HN 0.924 nan 8.270 nan 0.000 0.466 197 D N 0.115 120.326 120.400 -0.314 0.000 2.340 197 D HA 0.600 5.239 4.640 -0.000 0.000 0.240 197 D C -0.730 175.274 176.300 -0.493 0.000 1.001 197 D CA -0.378 53.514 54.000 -0.180 0.000 0.888 197 D CB 1.127 41.927 40.800 -0.000 0.000 1.310 197 D HN 0.191 nan 8.370 nan 0.000 0.474 198 F N -0.392 119.654 119.950 0.160 0.000 2.569 198 F HA 0.508 5.035 4.527 -0.000 0.000 0.312 198 F C -0.787 175.062 175.800 0.083 0.000 1.109 198 F CA -1.108 56.957 58.000 0.109 0.000 0.919 198 F CB 2.209 41.298 39.000 0.149 0.000 1.211 198 F HN 0.202 nan 8.300 nan 0.000 0.446 199 L N 2.584 123.915 121.223 0.180 0.000 2.406 199 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 199 L C -0.837 176.067 176.870 0.057 0.000 0.980 199 L CA -0.313 54.601 54.840 0.123 0.000 0.831 199 L CB 1.579 43.703 42.059 0.108 0.000 1.253 199 L HN 0.603 nan 8.230 nan 0.000 0.406 200 D N 3.034 123.460 120.400 0.043 0.000 2.414 200 D HA 0.043 4.683 4.640 -0.000 0.000 0.242 200 D C 1.297 177.599 176.300 0.002 0.000 1.129 200 D CA -0.023 53.968 54.000 -0.015 0.000 0.885 200 D CB 1.121 41.904 40.800 -0.028 0.000 1.198 200 D HN 0.650 nan 8.370 nan 0.000 0.437 201 M N 3.169 122.735 119.600 -0.056 0.000 2.116 201 M HA -0.254 4.226 4.480 -0.000 0.000 0.255 201 M C 1.977 178.275 176.300 -0.004 0.000 1.075 201 M CA 2.254 57.532 55.300 -0.038 0.000 1.087 201 M CB -0.930 31.597 32.600 -0.123 0.000 1.340 201 M HN 0.562 nan 8.290 nan 0.000 0.402 202 S N -0.830 114.848 115.700 -0.037 0.000 2.383 202 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 202 S C 1.740 176.343 174.600 0.005 0.000 1.030 202 S CA 1.630 59.800 58.200 -0.049 0.000 1.002 202 S CB -0.897 62.278 63.200 -0.042 0.000 0.829 202 S HN 0.571 nan 8.310 nan 0.000 0.467 203 D N 0.441 120.892 120.400 0.085 0.000 2.183 203 D HA 0.015 4.655 4.640 -0.000 0.000 0.203 203 D C 1.533 178.012 176.300 0.299 0.000 0.969 203 D CA 0.815 54.957 54.000 0.236 0.000 0.842 203 D CB -0.418 40.529 40.800 0.245 0.000 0.957 203 D HN 0.516 nan 8.370 nan 0.000 0.484 204 F N 1.790 121.741 119.950 0.001 0.000 2.113 204 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 204 F C 2.115 177.788 175.800 -0.212 0.000 1.103 204 F CA 1.015 58.932 58.000 -0.138 0.000 1.248 204 F CB -0.431 38.441 39.000 -0.213 0.000 0.999 204 F HN -0.162 nan 8.300 nan 0.000 0.475 205 L N 0.193 121.164 121.223 -0.420 0.000 2.079 205 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 205 L C 2.828 179.434 176.870 -0.440 0.000 1.081 205 L CA 1.216 55.661 54.840 -0.657 0.000 0.752 205 L CB -1.432 40.135 42.059 -0.820 0.000 0.896 205 L HN 0.282 nan 8.230 nan 0.000 0.433 206 A N 0.182 122.887 122.820 -0.191 0.000 1.883 206 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 206 A C 2.235 179.755 177.584 -0.106 0.000 1.186 206 A CA 2.067 54.103 52.037 -0.002 0.000 0.624 206 A CB -0.636 18.509 19.000 0.243 0.000 0.822 206 A HN 0.326 nan 8.150 nan 0.000 0.444 207 I N -0.493 119.848 120.570 -0.380 0.000 2.353 207 I HA -0.035 4.135 4.170 -0.000 0.000 0.248 207 I C 2.566 178.357 176.117 -0.543 0.000 1.119 207 I CA 1.124 61.969 61.300 -0.758 0.000 1.417 207 I CB -0.474 36.635 38.000 -1.484 0.000 1.078 207 I HN 0.288 nan 8.210 nan 0.000 0.421 208 A N 0.152 122.660 122.820 -0.521 0.000 1.865 208 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 208 A C 2.069 179.632 177.584 -0.036 0.000 1.191 208 A CA 2.242 54.094 52.037 -0.309 0.000 0.623 208 A CB -1.083 17.600 19.000 -0.528 0.000 0.826 208 A HN 0.467 nan 8.150 nan 0.000 0.444 209 D N 0.007 120.418 120.400 0.018 0.000 2.126 209 D HA -0.182 4.457 4.640 -0.000 0.000 0.190 209 D C 1.918 178.257 176.300 0.065 0.000 1.001 209 D CA 1.488 55.584 54.000 0.160 0.000 0.841 209 D CB -0.471 40.442 40.800 0.188 0.000 0.949 209 D HN 0.459 nan 8.370 nan 0.000 0.446 210 L N 0.574 121.794 121.223 -0.005 0.000 2.083 210 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 210 L C 2.503 179.438 176.870 0.108 0.000 1.083 210 L CA 0.883 55.757 54.840 0.058 0.000 0.752 210 L CB -0.266 41.827 42.059 0.056 0.000 0.899 210 L HN -0.053 nan 8.230 nan 0.000 0.433 211 S N -0.169 115.510 115.700 -0.035 0.000 2.402 211 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 211 S C 1.700 176.350 174.600 0.085 0.000 1.021 211 S CA 0.910 59.129 58.200 0.032 0.000 0.974 211 S CB -0.123 63.021 63.200 -0.093 0.000 0.800 211 S HN 0.338 nan 8.310 nan 0.000 0.484 212 L N 1.628 122.879 121.223 0.046 0.000 2.612 212 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 212 L C 0.961 177.845 176.870 0.023 0.000 1.140 212 L CA 0.055 54.902 54.840 0.012 0.000 0.896 212 L CB -0.370 41.579 42.059 -0.184 0.000 1.065 212 L HN 0.445 nan 8.230 nan 0.000 0.447 213 Q N 0.274 120.112 119.800 0.064 0.000 2.256 213 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 213 Q C -0.185 175.866 176.000 0.085 0.000 0.936 213 Q CA -0.408 55.436 55.803 0.068 0.000 0.903 213 Q CB 1.316 30.085 28.738 0.052 0.000 1.263 213 Q HN 0.135 nan 8.270 nan 0.000 0.440 214 E N 1.300 121.553 120.200 0.088 0.000 2.452 214 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 214 E C 1.092 177.714 176.600 0.037 0.000 0.987 214 E CA 0.371 56.809 56.400 0.062 0.000 0.926 214 E CB -0.162 29.570 29.700 0.054 0.000 0.934 214 E HN 1.241 nan 8.360 nan 0.000 0.452 215 G N 1.745 110.558 108.800 0.022 0.000 2.225 215 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 215 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 215 G C 0.756 175.643 174.900 -0.023 0.000 0.988 215 G CA 0.322 45.423 45.100 0.003 0.000 0.625 215 G HN 0.668 nan 8.290 nan 0.000 0.527 216 R N 1.078 121.566 120.500 -0.020 0.000 2.679 216 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 216 R C -2.024 174.196 176.300 -0.132 0.000 1.076 216 R CA -1.528 54.512 56.100 -0.100 0.000 1.160 216 R CB -0.461 29.834 30.300 -0.008 0.000 1.054 216 R HN 0.197 nan 8.270 nan 0.000 0.507 217 P HA 0.064 nan 4.420 nan 0.000 0.271 217 P C -0.295 177.063 177.300 0.097 0.000 1.233 217 P CA 0.078 63.087 63.100 -0.153 0.000 0.789 217 P CB 0.493 31.992 31.700 -0.335 0.000 0.951 218 T N -2.715 111.994 114.554 0.258 0.000 2.887 218 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 218 T C 0.076 174.966 174.700 0.317 0.000 1.087 218 T CA -0.096 62.187 62.100 0.306 0.000 1.009 218 T CB 1.687 70.640 68.868 0.142 0.000 1.203 218 T HN 0.793 nan 8.240 nan 0.000 0.518 219 G N -0.113 108.814 108.800 0.212 0.000 2.384 219 G HA2 0.270 4.230 3.960 -0.000 0.000 0.204 219 G HA3 0.270 4.230 3.960 -0.000 0.000 0.204 219 G C -0.527 174.286 174.900 -0.145 0.000 1.237 219 G CA -0.113 44.961 45.100 -0.044 0.000 1.060 219 G HN 2.070 nan 8.290 nan 0.000 0.514 220 V N -2.202 117.473 119.914 -0.397 0.000 2.539 220 V HA 0.915 5.034 4.120 -0.000 0.000 0.292 220 V C -0.351 175.341 176.094 -0.671 0.000 1.045 220 V CA -0.903 61.211 62.300 -0.311 0.000 0.945 220 V CB 1.053 32.782 31.823 -0.156 0.000 0.993 220 V HN 1.110 nan 8.190 nan 0.000 0.464 221 F N 1.724 121.721 119.950 0.078 0.000 2.581 221 F HA 0.526 5.052 4.527 -0.000 0.000 0.311 221 F C 0.014 175.855 175.800 0.068 0.000 1.113 221 F CA -0.837 57.215 58.000 0.087 0.000 0.935 221 F CB 2.006 41.054 39.000 0.080 0.000 1.232 221 F HN 0.436 nan 8.300 nan 0.000 0.445 222 N N 1.611 120.469 118.700 0.264 0.000 2.458 222 N HA 0.431 5.171 4.740 -0.000 0.000 0.270 222 N C -1.027 174.579 175.510 0.160 0.000 1.102 222 N CA -0.149 53.020 53.050 0.198 0.000 0.967 222 N CB 1.793 40.385 38.487 0.174 0.000 1.078 222 N HN 0.277 nan 8.380 nan 0.000 0.471 223 V N 1.314 121.288 119.914 0.100 0.000 2.350 223 V HA 0.605 4.725 4.120 -0.000 0.000 0.285 223 V C 0.087 176.282 176.094 0.169 0.000 1.014 223 V CA -0.345 61.976 62.300 0.036 0.000 0.831 223 V CB 0.959 32.715 31.823 -0.112 0.000 1.000 223 V HN 0.711 nan 8.190 nan 0.000 0.433 224 S N 2.409 118.305 115.700 0.326 0.000 2.597 224 S HA 0.281 4.751 4.470 -0.000 0.000 0.274 224 S C 0.905 175.664 174.600 0.265 0.000 1.132 224 S CA 0.202 58.554 58.200 0.253 0.000 0.835 224 S CB 1.866 65.159 63.200 0.154 0.000 1.092 224 S HN 0.965 nan 8.310 nan 0.000 0.457 225 T N 0.344 115.005 114.554 0.178 0.000 2.995 225 T HA 0.286 4.636 4.350 -0.000 0.000 0.269 225 T C 1.600 176.359 174.700 0.097 0.000 1.091 225 T CA 1.466 63.633 62.100 0.111 0.000 1.128 225 T CB -0.621 68.325 68.868 0.130 0.000 0.891 225 T HN 2.164 nan 8.240 nan 0.000 0.492 226 G N 0.818 109.681 108.800 0.105 0.000 2.176 226 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 226 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 226 G C -0.256 174.669 174.900 0.042 0.000 0.979 226 G CA 0.130 45.271 45.100 0.069 0.000 0.641 226 G HN 0.667 nan 8.290 nan 0.000 0.530 227 E N -0.161 120.079 120.200 0.067 0.000 2.195 227 E HA 0.577 4.927 4.350 -0.000 0.000 0.271 227 E C 0.405 177.007 176.600 0.003 0.000 0.923 227 E CA -0.288 56.121 56.400 0.016 0.000 0.790 227 E CB 1.741 31.486 29.700 0.073 0.000 1.155 227 E HN 0.377 nan 8.360 nan 0.000 0.402 228 G N 1.833 110.529 108.800 -0.173 0.000 2.416 228 G HA2 0.418 4.378 3.960 -0.000 0.000 0.329 228 G HA3 0.418 4.378 3.960 -0.000 0.000 0.329 228 G C -0.931 173.670 174.900 -0.498 0.000 1.173 228 G CA -0.326 44.679 45.100 -0.159 0.000 0.929 228 G HN 0.479 nan 8.290 nan 0.000 0.475 229 H N 0.576 119.598 119.070 -0.079 0.000 2.679 229 H HA 0.346 4.901 4.556 -0.000 0.000 0.360 229 H C 0.228 175.566 175.328 0.015 0.000 1.105 229 H CA -0.536 55.387 56.048 -0.209 0.000 1.196 229 H CB 2.161 31.427 29.762 -0.826 0.000 1.636 229 H HN 0.694 nan 8.280 nan 0.000 0.531 230 S N 1.999 117.744 115.700 0.076 0.000 2.580 230 S HA 0.027 4.497 4.470 -0.000 0.000 0.266 230 S C 1.444 176.179 174.600 0.225 0.000 1.354 230 S CA -0.597 57.680 58.200 0.128 0.000 1.008 230 S CB 0.672 63.918 63.200 0.077 0.000 0.898 230 S HN 0.442 nan 8.310 nan 0.000 0.555 231 I N 0.831 121.544 120.570 0.237 0.000 2.454 231 I HA -0.061 4.109 4.170 -0.000 0.000 0.254 231 I C 2.365 178.658 176.117 0.293 0.000 1.156 231 I CA 1.357 62.845 61.300 0.313 0.000 1.433 231 I CB -1.607 36.560 38.000 0.278 0.000 1.082 231 I HN 0.788 nan 8.210 nan 0.000 0.432 232 K N 1.640 122.146 120.400 0.176 0.000 2.057 232 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 232 K C 1.914 178.642 176.600 0.212 0.000 1.049 232 K CA 1.554 57.920 56.287 0.133 0.000 0.931 232 K CB -0.211 32.327 32.500 0.063 0.000 0.714 232 K HN 0.349 nan 8.250 nan 0.000 0.440 233 E N -0.373 119.948 120.200 0.201 0.000 2.077 233 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 233 E C 1.923 178.731 176.600 0.346 0.000 0.989 233 E CA 1.354 57.894 56.400 0.233 0.000 0.800 233 E CB -0.016 29.770 29.700 0.144 0.000 0.746 233 E HN 0.081 nan 8.360 nan 0.000 0.452 234 V N 1.287 121.434 119.914 0.388 0.000 2.233 234 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 234 V C 2.039 178.265 176.094 0.220 0.000 1.050 234 V CA 2.024 64.501 62.300 0.296 0.000 1.010 234 V CB -0.634 31.328 31.823 0.232 0.000 0.637 234 V HN 0.262 nan 8.190 nan 0.000 0.444 235 F N 1.727 121.727 119.950 0.083 0.000 2.063 235 F HA -0.314 4.213 4.527 -0.001 0.000 0.298 235 F C 2.234 177.965 175.800 -0.115 0.000 1.105 235 F CA 2.439 60.285 58.000 -0.258 0.000 1.215 235 F CB -0.531 38.091 39.000 -0.630 0.000 0.972 235 F HN 0.233 nan 8.300 nan 0.000 0.483 236 D N -0.010 120.412 120.400 0.038 0.000 2.149 236 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 236 D C 2.513 178.762 176.300 -0.085 0.000 0.990 236 D CA 1.688 55.675 54.000 -0.022 0.000 0.839 236 D CB -0.634 40.234 40.800 0.113 0.000 0.948 236 D HN 0.287 nan 8.370 nan 0.000 0.460 237 V N 0.477 120.369 119.914 -0.037 0.000 2.358 237 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 237 V C 2.626 178.674 176.094 -0.078 0.000 1.047 237 V CA 0.986 63.249 62.300 -0.062 0.000 1.035 237 V CB -0.367 31.367 31.823 -0.148 0.000 0.658 237 V HN 0.063 nan 8.190 nan 0.000 0.452 238 V N -0.339 119.499 119.914 -0.125 0.000 2.295 238 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 238 V C 2.374 178.396 176.094 -0.120 0.000 1.049 238 V CA 1.896 64.153 62.300 -0.073 0.000 1.024 238 V CB -0.668 31.161 31.823 0.009 0.000 0.648 238 V HN 0.479 nan 8.190 nan 0.000 0.447 239 L N 1.103 122.093 121.223 -0.388 0.000 1.971 239 L HA -0.255 4.084 4.340 -0.000 0.000 0.215 239 L C 2.213 179.005 176.870 -0.130 0.000 1.072 239 L CA 2.768 57.398 54.840 -0.350 0.000 0.758 239 L CB -0.992 40.756 42.059 -0.519 0.000 0.889 239 L HN 0.514 nan 8.230 nan 0.000 0.433 240 D N -2.246 118.101 120.400 -0.089 0.000 2.116 240 D HA -0.336 4.304 4.640 -0.000 0.000 0.193 240 D C 2.185 178.487 176.300 0.004 0.000 0.998 240 D CA 1.820 55.801 54.000 -0.031 0.000 0.836 240 D CB -0.384 40.407 40.800 -0.014 0.000 0.951 240 D HN 0.503 nan 8.370 nan 0.000 0.449 241 Y N 0.271 120.531 120.300 -0.066 0.000 2.145 241 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 241 Y C 2.137 178.030 175.900 -0.011 0.000 1.145 241 Y CA 1.468 59.550 58.100 -0.031 0.000 1.148 241 Y CB -0.375 38.076 38.460 -0.015 0.000 0.981 241 Y HN -0.054 nan 8.280 nan 0.000 0.507 242 V N -0.124 119.906 119.914 0.193 0.000 2.809 242 V HA -0.046 4.073 4.120 -0.000 0.000 0.256 242 V C 1.927 177.997 176.094 -0.041 0.000 1.080 242 V CA 1.496 63.846 62.300 0.084 0.000 1.102 242 V CB -1.192 30.655 31.823 0.040 0.000 0.705 242 V HN 0.764 nan 8.190 nan 0.000 0.475 243 G N -0.074 108.694 108.800 -0.055 0.000 2.148 243 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 243 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 243 G C 0.309 175.178 174.900 -0.051 0.000 0.981 243 G CA 0.359 45.420 45.100 -0.064 0.000 0.670 243 G HN 1.043 nan 8.290 nan 0.000 0.528 244 A N -0.553 122.236 122.820 -0.051 0.000 2.366 244 A HA 0.712 5.032 4.320 -0.000 0.000 0.249 244 A C 0.662 178.234 177.584 -0.021 0.000 1.084 244 A CA 1.160 53.175 52.037 -0.037 0.000 0.794 244 A CB 0.517 19.495 19.000 -0.036 0.000 1.034 244 A HN 0.838 nan 8.150 nan 0.000 0.491 245 T N 1.712 116.263 114.554 -0.006 0.000 2.807 245 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 245 T C -0.697 174.018 174.700 0.025 0.000 0.993 245 T CA -0.307 61.797 62.100 0.008 0.000 0.970 245 T CB 0.839 69.709 68.868 0.003 0.000 0.950 245 T HN 0.354 nan 8.240 nan 0.000 0.441 246 L N 2.591 123.839 121.223 0.042 0.000 2.312 246 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 246 L C 1.325 178.220 176.870 0.041 0.000 1.070 246 L CA -0.159 54.717 54.840 0.060 0.000 0.805 246 L CB 0.860 42.975 42.059 0.094 0.000 1.174 246 L HN 0.872 nan 8.230 nan 0.000 0.434 247 A N 2.346 125.189 122.820 0.038 0.000 2.206 247 A HA 0.468 4.787 4.320 -0.000 0.000 0.211 247 A C 0.721 178.320 177.584 0.025 0.000 1.158 247 A CA 1.310 53.363 52.037 0.028 0.000 0.761 247 A CB -0.589 18.426 19.000 0.025 0.000 0.801 247 A HN 0.787 nan 8.150 nan 0.000 0.473 248 E N -0.478 119.739 120.200 0.029 0.000 2.388 248 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 248 E C -3.354 173.257 176.600 0.018 0.000 1.026 248 E CA -1.538 54.874 56.400 0.020 0.000 0.820 248 E CB -0.230 29.479 29.700 0.014 0.000 1.226 248 E HN 0.081 nan 8.360 nan 0.000 0.432 249 P HA 0.226 nan 4.420 nan 0.000 0.266 249 P C 0.174 177.445 177.300 -0.048 0.000 1.195 249 P CA -0.395 62.704 63.100 -0.003 0.000 0.768 249 P CB 1.058 32.756 31.700 -0.003 0.000 0.838 250 V N 5.887 125.726 119.914 -0.125 0.000 2.557 250 V HA 0.087 4.207 4.120 -0.000 0.000 0.301 250 V C -1.766 174.226 176.094 -0.169 0.000 1.026 250 V CA -1.190 60.940 62.300 -0.282 0.000 1.137 250 V CB -0.098 31.215 31.823 -0.850 0.000 0.917 250 V HN 0.554 nan 8.190 nan 0.000 0.484 251 P HA 0.222 nan 4.420 nan 0.000 0.276 251 P C -0.924 176.374 177.300 -0.004 0.000 1.230 251 P CA -0.075 63.012 63.100 -0.022 0.000 0.776 251 P CB 1.138 32.852 31.700 0.023 0.000 0.888 252 V N 4.278 124.195 119.914 0.005 0.000 2.370 252 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 252 V C 0.705 176.845 176.094 0.076 0.000 1.029 252 V CA -0.642 61.680 62.300 0.036 0.000 0.870 252 V CB 1.384 33.214 31.823 0.012 0.000 0.984 252 V HN 0.491 nan 8.190 nan 0.000 0.451 253 V N 2.716 122.713 119.914 0.140 0.000 2.667 253 V HA 0.953 5.073 4.120 -0.000 0.000 0.308 253 V C 0.476 176.641 176.094 0.118 0.000 1.048 253 V CA -0.901 61.479 62.300 0.133 0.000 0.928 253 V CB 1.538 33.468 31.823 0.178 0.000 1.004 253 V HN 1.046 nan 8.190 nan 0.000 0.444 254 A N 5.617 128.484 122.820 0.079 0.000 2.565 254 A HA 0.486 4.806 4.320 -0.000 0.000 0.237 254 A C -1.571 176.069 177.584 0.092 0.000 1.053 254 A CA -0.426 51.653 52.037 0.070 0.000 0.755 254 A CB -0.863 18.164 19.000 0.046 0.000 0.980 254 A HN 0.934 nan 8.150 nan 0.000 0.506 255 P HA 0.221 nan 4.420 nan 0.000 0.269 255 P C 0.684 178.041 177.300 0.094 0.000 1.215 255 P CA 0.275 63.437 63.100 0.103 0.000 0.780 255 P CB 0.352 32.105 31.700 0.089 0.000 0.898 256 G N 0.678 109.544 108.800 0.111 0.000 2.750 256 G HA2 0.187 4.146 3.960 -0.000 0.000 0.250 256 G HA3 0.187 4.146 3.960 -0.000 0.000 0.250 256 G C 1.264 176.217 174.900 0.089 0.000 1.230 256 G CA 0.137 45.297 45.100 0.100 0.000 0.883 256 G HN 0.543 nan 8.290 nan 0.000 0.573 257 A N -0.086 122.782 122.820 0.081 0.000 1.865 257 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 257 A C 1.861 179.496 177.584 0.086 0.000 1.191 257 A CA 2.187 54.264 52.037 0.066 0.000 0.623 257 A CB -0.381 18.657 19.000 0.063 0.000 0.826 257 A HN 0.494 nan 8.150 nan 0.000 0.444 258 D N 0.146 120.639 120.400 0.156 0.000 2.328 258 D HA 0.147 4.786 4.640 -0.000 0.000 0.226 258 D C -0.772 175.713 176.300 0.308 0.000 1.066 258 D CA 0.165 54.345 54.000 0.300 0.000 0.861 258 D CB -0.182 40.825 40.800 0.346 0.000 0.912 258 D HN 0.400 nan 8.370 nan 0.000 0.521 259 D N -0.124 120.390 120.400 0.189 0.000 2.339 259 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 259 D C -0.265 176.124 176.300 0.148 0.000 1.183 259 D CA -0.236 53.859 54.000 0.158 0.000 0.859 259 D CB 1.378 42.251 40.800 0.123 0.000 1.067 259 D HN -0.203 nan 8.370 nan 0.000 0.484 260 V N 5.987 126.001 119.914 0.166 0.000 2.529 260 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 260 V C -1.174 174.970 176.094 0.084 0.000 1.028 260 V CA -0.944 61.438 62.300 0.137 0.000 1.074 260 V CB 1.064 32.978 31.823 0.153 0.000 0.958 260 V HN 0.560 nan 8.190 nan 0.000 0.481 261 P HA -0.092 nan 4.420 nan 0.000 0.215 261 P C 0.451 177.772 177.300 0.036 0.000 1.157 261 P CA 1.127 64.255 63.100 0.047 0.000 0.874 261 P CB 0.265 31.984 31.700 0.032 0.000 0.790 262 S N -1.000 114.714 115.700 0.024 0.000 2.736 262 S HA 0.442 4.912 4.470 -0.000 0.000 0.285 262 S C -1.355 173.243 174.600 -0.003 0.000 1.163 262 S CA -0.642 57.562 58.200 0.006 0.000 1.025 262 S CB 0.646 63.841 63.200 -0.008 0.000 1.030 262 S HN -0.278 nan 8.310 nan 0.000 0.486 263 V N 5.893 125.799 119.914 -0.012 0.000 2.340 263 V HA 0.532 4.652 4.120 -0.000 0.000 0.277 263 V C -0.788 175.279 176.094 -0.045 0.000 1.017 263 V CA -0.507 61.780 62.300 -0.022 0.000 0.820 263 V CB 1.263 33.081 31.823 -0.008 0.000 1.028 263 V HN 0.689 nan 8.190 nan 0.000 0.436 264 V N 5.846 125.729 119.914 -0.052 0.000 2.638 264 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 264 V C -0.259 175.802 176.094 -0.056 0.000 1.052 264 V CA -0.608 61.664 62.300 -0.046 0.000 0.885 264 V CB 2.237 34.035 31.823 -0.043 0.000 0.999 264 V HN 0.623 nan 8.190 nan 0.000 0.424 265 L N 2.957 124.165 121.223 -0.024 0.000 2.325 265 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 265 L C -0.208 176.668 176.870 0.010 0.000 1.054 265 L CA -0.496 54.331 54.840 -0.022 0.000 0.804 265 L CB 1.283 43.372 42.059 0.049 0.000 1.200 265 L HN 0.614 nan 8.230 nan 0.000 0.436 266 D N 4.350 124.747 120.400 -0.006 0.000 2.347 266 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 266 D C -1.835 174.519 176.300 0.090 0.000 1.149 266 D CA -1.973 52.045 54.000 0.031 0.000 0.850 266 D CB 1.358 42.159 40.800 0.001 0.000 1.061 266 D HN 0.215 nan 8.370 nan 0.000 0.487 267 P HA 0.015 nan 4.420 nan 0.000 0.262 267 P C 0.892 178.325 177.300 0.221 0.000 1.304 267 P CA 0.049 63.278 63.100 0.215 0.000 0.859 267 P CB 0.149 32.020 31.700 0.286 0.000 1.310 268 S N 0.965 116.759 115.700 0.156 0.000 2.370 268 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 268 S C 2.079 176.786 174.600 0.179 0.000 1.033 268 S CA 1.173 59.458 58.200 0.142 0.000 1.011 268 S CB -1.035 62.220 63.200 0.091 0.000 0.852 268 S HN 0.156 nan 8.310 nan 0.000 0.457 269 K N 1.020 121.538 120.400 0.196 0.000 2.147 269 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 269 K C 1.877 178.704 176.600 0.378 0.000 1.049 269 K CA 1.613 58.046 56.287 0.242 0.000 0.936 269 K CB -0.480 32.142 32.500 0.204 0.000 0.722 269 K HN 0.509 nan 8.250 nan 0.000 0.446 270 T N 1.057 115.867 114.554 0.427 0.000 2.857 270 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 270 T C 1.323 176.272 174.700 0.416 0.000 1.048 270 T CA 1.365 63.740 62.100 0.460 0.000 1.139 270 T CB -0.093 68.972 68.868 0.328 0.000 0.874 270 T HN 0.411 nan 8.240 nan 0.000 0.455 271 E N 0.909 121.321 120.200 0.353 0.000 2.077 271 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 271 E C 2.436 179.163 176.600 0.212 0.000 0.989 271 E CA 1.378 57.944 56.400 0.276 0.000 0.800 271 E CB -0.330 29.479 29.700 0.182 0.000 0.746 271 E HN 0.346 nan 8.360 nan 0.000 0.452 272 T N 1.168 115.834 114.554 0.187 0.000 2.708 272 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 272 T C 1.666 176.436 174.700 0.117 0.000 1.037 272 T CA 1.398 63.578 62.100 0.134 0.000 1.146 272 T CB -0.145 68.796 68.868 0.122 0.000 0.865 272 T HN 0.209 nan 8.240 nan 0.000 0.435 273 E N -0.618 119.668 120.200 0.144 0.000 2.250 273 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 273 E C 1.425 177.934 176.600 -0.151 0.000 0.986 273 E CA 0.539 56.946 56.400 0.011 0.000 0.849 273 E CB 0.051 29.793 29.700 0.070 0.000 0.797 273 E HN 0.446 nan 8.360 nan 0.000 0.482 274 F N -0.213 119.746 119.950 0.016 0.000 2.717 274 F HA 0.241 4.768 4.527 -0.000 0.000 0.295 274 F C 1.586 177.431 175.800 0.075 0.000 1.117 274 F CA 0.532 58.529 58.000 -0.004 0.000 1.361 274 F CB 0.793 39.747 39.000 -0.076 0.000 1.112 274 F HN 0.030 nan 8.300 nan 0.000 0.594 275 G N 0.548 109.498 108.800 0.249 0.000 2.258 275 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.274 275 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.274 275 G C 0.010 175.055 174.900 0.243 0.000 1.021 275 G CA 0.366 45.586 45.100 0.199 0.000 0.798 275 G HN 0.441 nan 8.290 nan 0.000 0.507 276 W N 0.442 121.798 121.300 0.094 0.000 2.381 276 W HA 0.719 5.379 4.660 -0.001 0.000 0.329 276 W C 0.101 176.638 176.519 0.028 0.000 1.157 276 W CA -1.017 56.348 57.345 0.033 0.000 1.240 276 W CB 0.914 30.354 29.460 -0.033 0.000 1.199 276 W HN 0.172 nan 8.180 nan 0.000 0.579 277 K N 4.541 124.423 120.400 -0.863 0.000 2.501 277 K HA 0.661 4.980 4.320 -0.000 0.000 0.252 277 K C -1.039 174.773 176.600 -1.313 0.000 0.934 277 K CA -0.858 54.852 56.287 -0.963 0.000 0.797 277 K CB 1.623 33.896 32.500 -0.379 0.000 1.270 277 K HN 0.585 nan 8.250 nan 0.000 0.431 278 A N 3.493 125.567 122.820 -1.244 0.000 2.492 278 A HA 0.147 4.466 4.320 -0.000 0.000 0.254 278 A C 0.174 177.560 177.584 -0.331 0.000 1.091 278 A CA 0.137 51.790 52.037 -0.640 0.000 0.768 278 A CB 0.244 19.102 19.000 -0.238 0.000 1.028 278 A HN 0.932 nan 8.150 nan 0.000 0.498 279 K N 1.633 121.899 120.400 -0.224 0.000 2.242 279 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 279 K C -0.115 176.443 176.600 -0.070 0.000 1.050 279 K CA 0.478 56.685 56.287 -0.134 0.000 0.981 279 K CB 0.249 32.682 32.500 -0.112 0.000 0.795 279 K HN 0.532 nan 8.250 nan 0.000 0.477 280 V N 4.257 124.143 119.914 -0.048 0.000 2.432 280 V HA 0.006 4.126 4.120 -0.000 0.000 0.271 280 V C -0.106 175.986 176.094 -0.003 0.000 1.046 280 V CA -0.954 61.329 62.300 -0.028 0.000 0.945 280 V CB 0.574 32.379 31.823 -0.031 0.000 0.992 280 V HN 0.299 nan 8.190 nan 0.000 0.471 281 D N 3.350 123.751 120.400 0.003 0.000 2.414 281 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 281 D C 1.030 177.353 176.300 0.040 0.000 1.252 281 D CA -0.478 53.551 54.000 0.048 0.000 0.999 281 D CB 0.508 41.343 40.800 0.058 0.000 1.093 281 D HN 0.285 nan 8.370 nan 0.000 0.515 282 F N 0.170 120.062 119.950 -0.097 0.000 2.069 282 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 282 F C 2.162 177.829 175.800 -0.222 0.000 1.113 282 F CA 1.851 59.703 58.000 -0.247 0.000 1.214 282 F CB -0.146 38.446 39.000 -0.680 0.000 0.978 282 F HN 0.272 nan 8.300 nan 0.000 0.474 283 K N 0.283 120.517 120.400 -0.278 0.000 2.032 283 K HA -0.202 4.117 4.320 -0.000 0.000 0.209 283 K C 1.725 178.147 176.600 -0.298 0.000 1.048 283 K CA 2.060 58.146 56.287 -0.335 0.000 0.927 283 K CB -0.583 31.862 32.500 -0.092 0.000 0.712 283 K HN 0.288 nan 8.250 nan 0.000 0.441 284 D N -0.228 120.064 120.400 -0.180 0.000 2.178 284 D HA -0.095 4.544 4.640 -0.000 0.000 0.201 284 D C 1.750 177.935 176.300 -0.191 0.000 0.980 284 D CA 1.115 55.027 54.000 -0.146 0.000 0.842 284 D CB -0.273 40.478 40.800 -0.083 0.000 0.948 284 D HN 0.248 nan 8.370 nan 0.000 0.472 285 T N 1.147 115.563 114.554 -0.230 0.000 2.737 285 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 285 T C 1.960 176.459 174.700 -0.335 0.000 1.038 285 T CA 0.431 62.395 62.100 -0.226 0.000 1.144 285 T CB 0.068 68.847 68.868 -0.149 0.000 0.866 285 T HN 0.071 nan 8.240 nan 0.000 0.434 286 I N 1.708 121.967 120.570 -0.519 0.000 2.202 286 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 286 I C 2.634 178.487 176.117 -0.440 0.000 1.091 286 I CA 1.443 62.415 61.300 -0.547 0.000 1.368 286 I CB -1.912 35.630 38.000 -0.763 0.000 1.058 286 I HN 0.250 nan 8.210 nan 0.000 0.410 287 T N 1.083 115.411 114.554 -0.377 0.000 2.684 287 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 287 T C 1.979 176.496 174.700 -0.305 0.000 1.036 287 T CA 1.606 63.514 62.100 -0.319 0.000 1.148 287 T CB -0.772 68.013 68.868 -0.139 0.000 0.863 287 T HN 0.536 nan 8.240 nan 0.000 0.436 288 G N 0.719 109.380 108.800 -0.231 0.000 2.442 288 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 288 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 288 G C 1.543 176.297 174.900 -0.243 0.000 1.141 288 G CA 1.175 46.167 45.100 -0.181 0.000 0.763 288 G HN 0.433 nan 8.290 nan 0.000 0.554 289 Q N 0.220 119.806 119.800 -0.357 0.000 2.050 289 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 289 Q C 2.512 178.061 176.000 -0.753 0.000 0.980 289 Q CA 1.159 56.645 55.803 -0.529 0.000 0.840 289 Q CB -0.433 28.000 28.738 -0.509 0.000 0.898 289 Q HN 0.508 nan 8.270 nan 0.000 0.424 290 L N -0.333 120.489 121.223 -0.668 0.000 2.093 290 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 290 L C 2.404 178.946 176.870 -0.546 0.000 1.085 290 L CA 0.936 55.322 54.840 -0.757 0.000 0.755 290 L CB -0.801 40.582 42.059 -1.127 0.000 0.904 290 L HN 0.292 nan 8.230 nan 0.000 0.435 291 A N -0.518 122.078 122.820 -0.374 0.000 1.902 291 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 291 A C 2.018 179.552 177.584 -0.085 0.000 1.181 291 A CA 1.456 53.446 52.037 -0.079 0.000 0.623 291 A CB -1.012 17.982 19.000 -0.010 0.000 0.818 291 A HN 0.593 nan 8.150 nan 0.000 0.443 292 W N -0.381 120.760 121.300 -0.264 0.000 2.338 292 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 292 W C 1.919 178.381 176.519 -0.096 0.000 1.212 292 W CA 2.149 59.404 57.345 -0.150 0.000 1.264 292 W CB -0.334 29.027 29.460 -0.165 0.000 1.142 292 W HN 0.455 nan 8.180 nan 0.000 0.512 293 Y N 0.516 120.812 120.300 -0.005 0.000 2.200 293 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 293 Y C 2.307 178.073 175.900 -0.223 0.000 1.137 293 Y CA 1.433 59.411 58.100 -0.203 0.000 1.163 293 Y CB -1.488 36.564 38.460 -0.680 0.000 0.988 293 Y HN -0.086 nan 8.280 nan 0.000 0.518 294 D N 0.103 120.500 120.400 -0.006 0.000 2.158 294 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 294 D C 1.920 178.103 176.300 -0.195 0.000 0.995 294 D CA 1.457 55.482 54.000 0.042 0.000 0.846 294 D CB -0.078 40.791 40.800 0.114 0.000 0.941 294 D HN 0.359 nan 8.370 nan 0.000 0.456 295 K N -1.067 119.042 120.400 -0.485 0.000 2.098 295 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 295 K C 1.227 177.172 176.600 -1.091 0.000 1.051 295 K CA 0.742 56.477 56.287 -0.921 0.000 0.957 295 K CB 0.149 31.793 32.500 -1.426 0.000 0.738 295 K HN 0.222 nan 8.250 nan 0.000 0.447 296 Y N -0.435 119.468 120.300 -0.661 0.000 2.453 296 Y HA 0.303 4.852 4.550 -0.000 0.000 0.247 296 Y C 0.767 176.429 175.900 -0.396 0.000 1.124 296 Y CA -0.104 57.516 58.100 -0.801 0.000 1.243 296 Y CB 0.939 38.453 38.460 -1.577 0.000 1.213 296 Y HN 0.134 nan 8.280 nan 0.000 0.523 297 G N 0.335 109.076 108.800 -0.100 0.000 2.795 297 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.664 297 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.664 297 G C -0.815 174.170 174.900 0.142 0.000 1.381 297 G CA -0.689 44.444 45.100 0.054 0.000 0.853 297 G HN -0.002 nan 8.290 nan 0.000 0.545 298 V N 1.813 121.731 119.914 0.007 0.000 2.341 298 V HA 0.525 4.644 4.120 -0.000 0.000 0.248 298 V C 1.012 177.161 176.094 0.091 0.000 1.107 298 V CA 1.155 63.369 62.300 -0.142 0.000 1.069 298 V CB 0.129 31.717 31.823 -0.391 0.000 1.177 298 V HN 1.151 nan 8.190 nan 0.000 0.492 299 T N 2.085 116.820 114.554 0.303 0.000 2.909 299 T HA 0.440 4.789 4.350 -0.000 0.000 0.299 299 T C -0.068 174.835 174.700 0.338 0.000 1.073 299 T CA -0.563 61.703 62.100 0.277 0.000 0.999 299 T CB 1.795 70.821 68.868 0.263 0.000 1.098 299 T HN 0.722 nan 8.240 nan 0.000 0.477 300 D N 2.826 123.352 120.400 0.210 0.000 2.462 300 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 300 D C 1.209 177.598 176.300 0.148 0.000 1.173 300 D CA -0.178 53.919 54.000 0.162 0.000 0.831 300 D CB -0.380 40.477 40.800 0.094 0.000 1.001 300 D HN 0.673 nan 8.370 nan 0.000 0.499 301 I N -4.454 116.223 120.570 0.178 0.000 4.154 301 I HA 0.429 4.599 4.170 -0.000 0.000 0.334 301 I C -0.219 175.964 176.117 0.111 0.000 1.371 301 I CA -0.772 60.598 61.300 0.117 0.000 1.110 301 I CB -0.015 38.031 38.000 0.077 0.000 1.085 301 I HN -0.242 nan 8.210 nan 0.000 0.398 302 F N 2.901 122.889 119.950 0.063 0.000 2.471 302 F HA 0.440 4.966 4.527 -0.000 0.000 0.365 302 F C 0.706 176.413 175.800 -0.154 0.000 1.095 302 F CA -0.126 57.833 58.000 -0.068 0.000 1.174 302 F CB 0.811 39.706 39.000 -0.175 0.000 1.105 302 F HN 0.011 nan 8.300 nan 0.000 0.535 303 S N 5.349 120.571 115.700 -0.798 0.000 2.480 303 S HA 0.231 4.701 4.470 -0.000 0.000 0.286 303 S C 0.615 174.751 174.600 -0.774 0.000 1.180 303 S CA -0.643 57.228 58.200 -0.549 0.000 1.075 303 S CB 0.345 63.345 63.200 -0.335 0.000 0.996 303 S HN 0.723 nan 8.310 nan 0.000 0.487 304 H N 4.172 123.151 119.070 -0.152 0.000 2.526 304 H HA 0.280 4.836 4.556 -0.000 0.000 0.274 304 H C -0.060 175.249 175.328 -0.032 0.000 0.999 304 H CA 0.159 56.188 56.048 -0.032 0.000 1.157 304 H CB 0.030 29.856 29.762 0.107 0.000 1.407 304 H HN 0.367 nan 8.280 nan 0.000 0.568 305 L N 1.790 123.014 121.223 0.003 0.000 2.350 305 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 305 L C 0.556 177.411 176.870 -0.025 0.000 1.099 305 L CA -0.642 54.205 54.840 0.012 0.000 0.808 305 L CB 1.230 43.295 42.059 0.010 0.000 1.149 305 L HN 0.053 nan 8.230 nan 0.000 0.442 306 S N 1.786 117.488 115.700 0.004 0.000 2.399 306 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 306 S C 0.018 174.614 174.600 -0.007 0.000 1.093 306 S CA -0.939 57.260 58.200 -0.003 0.000 1.077 306 S CB 1.121 64.333 63.200 0.020 0.000 0.980 306 S HN 0.644 nan 8.310 nan 0.000 0.494 307 A N 4.777 127.582 122.820 -0.025 0.000 2.401 307 A HA 0.633 4.953 4.320 -0.000 0.000 0.259 307 A C -1.323 176.256 177.584 -0.009 0.000 1.103 307 A CA -1.107 50.919 52.037 -0.020 0.000 0.789 307 A CB -0.902 18.076 19.000 -0.036 0.000 1.035 307 A HN 0.751 nan 8.150 nan 0.000 0.491 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.101 63.100 0.001 0.000 0.800 308 P CB 0.000 31.703 31.700 0.005 0.000 0.726