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 2dso_1_C DATA FIRST_RESID 4 DATA SEQUENCE SQQDLPTLFY SGKSNSAVPI ISESELQTIT AEPWLEISKK GLQLEGLNFD DATA SEQUENCE RQGQLFLLDV FEGNIFKINP ETKEIKRPFV SHKANPAAIK IHKDGRLFVC DATA SEQUENCE YLGDFKSTGG IFAATENGDN LQDIIEDLST AYCINDMVFD SKGGFYFTDF DATA SEQUENCE RGYSTNPLGG VYYVSPDFRT VTPIIQNISV ANGIALSTDE KVLWVTETTA DATA SEQUENCE NRLHRIALED DGVTIQPFGA TIPYYFTGHE GPDSCCIDSD DNLYVAMYGQ DATA SEQUENCE GRVLVFNKRG YPIGQILIPG RDEGHMLRST HPQFIPGTNQ LIICSNDIEM DATA SEQUENCE GGGSMLYTVN GFAKGHQSFQ FQL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.584 174.600 -0.026 0.000 1.055 4 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 4 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 5 Q N 1.484 121.281 119.800 -0.004 0.000 2.389 5 Q HA -0.139 4.201 4.340 0.000 0.000 0.320 5 Q C 0.778 176.780 176.000 0.003 0.000 1.284 5 Q CA 0.537 56.345 55.803 0.009 0.000 0.829 5 Q CB -0.671 28.077 28.738 0.017 0.000 0.948 5 Q HN 0.912 nan 8.270 nan 0.000 0.310 6 Q N 2.072 121.881 119.800 0.014 0.000 2.002 6 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 6 Q C 0.930 176.945 176.000 0.025 0.000 0.988 6 Q CA 2.033 57.850 55.803 0.023 0.000 0.843 6 Q CB 0.013 28.768 28.738 0.029 0.000 0.908 6 Q HN 0.665 nan 8.270 nan 0.000 0.420 7 D N 0.483 120.898 120.400 0.026 0.000 2.239 7 D HA -0.142 4.498 4.640 0.000 0.000 0.202 7 D C 0.541 176.855 176.300 0.022 0.000 0.993 7 D CA 0.407 54.423 54.000 0.027 0.000 0.874 7 D CB -0.207 40.609 40.800 0.028 0.000 0.922 7 D HN 0.085 nan 8.370 nan 0.000 0.464 8 L N 1.388 122.617 121.223 0.009 0.000 2.514 8 L HA 0.054 4.394 4.340 0.000 0.000 0.280 8 L C -1.933 174.922 176.870 -0.027 0.000 1.223 8 L CA -0.819 54.016 54.840 -0.010 0.000 0.864 8 L CB -0.338 41.700 42.059 -0.035 0.000 1.118 8 L HN -0.212 nan 8.230 nan 0.000 0.494 9 P HA 0.130 nan 4.420 nan 0.000 0.265 9 P C -1.066 176.160 177.300 -0.123 0.000 1.193 9 P CA 0.149 63.225 63.100 -0.041 0.000 0.765 9 P CB 0.557 32.238 31.700 -0.032 0.000 0.823 10 T N 3.024 117.474 114.554 -0.174 0.000 2.906 10 T HA 0.516 4.866 4.350 0.000 0.000 0.295 10 T C -0.411 173.926 174.700 -0.605 0.000 1.061 10 T CA -0.617 61.216 62.100 -0.444 0.000 1.000 10 T CB 0.844 69.304 68.868 -0.679 0.000 1.103 10 T HN 0.114 nan 8.240 nan 0.000 0.486 11 L N 2.551 123.291 121.223 -0.806 0.000 2.295 11 L HA 0.626 4.966 4.340 0.000 0.000 0.285 11 L C -1.070 175.161 176.870 -1.065 0.000 1.035 11 L CA -0.642 53.642 54.840 -0.927 0.000 0.806 11 L CB 0.626 41.846 42.059 -1.399 0.000 1.214 11 L HN 0.559 nan 8.230 nan 0.000 0.426 12 F N 0.697 120.449 119.950 -0.331 0.000 2.579 12 F HA 0.332 4.859 4.527 0.000 0.000 0.324 12 F C -0.027 175.847 175.800 0.124 0.000 1.058 12 F CA -0.591 57.348 58.000 -0.101 0.000 0.944 12 F CB 1.127 40.117 39.000 -0.016 0.000 1.245 12 F HN 0.211 nan 8.300 nan 0.000 0.477 13 Y N 1.170 121.755 120.300 0.474 0.000 2.971 13 Y HA 0.166 4.716 4.550 0.000 0.000 0.384 13 Y C 0.660 176.679 175.900 0.199 0.000 1.166 13 Y CA -0.582 57.702 58.100 0.307 0.000 1.973 13 Y CB -0.536 38.041 38.460 0.194 0.000 2.082 13 Y HN 0.417 nan 8.280 nan 0.000 0.420 14 S N -1.036 114.857 115.700 0.323 0.000 2.651 14 S HA 0.819 5.290 4.470 0.000 0.000 0.291 14 S C 0.790 175.479 174.600 0.149 0.000 1.141 14 S CA -0.284 58.029 58.200 0.188 0.000 1.027 14 S CB 1.769 65.049 63.200 0.133 0.000 1.043 14 S HN 0.762 nan 8.310 nan 0.000 0.530 15 G N 2.203 111.059 108.800 0.093 0.000 2.594 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.297 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.297 15 G C 0.452 175.390 174.900 0.064 0.000 1.273 15 G CA 0.555 45.695 45.100 0.067 0.000 0.974 15 G HN 0.831 nan 8.290 nan 0.000 0.552 16 K N 0.425 120.856 120.400 0.051 0.000 2.515 16 K HA 0.095 4.415 4.320 0.000 0.000 0.196 16 K C 2.664 179.287 176.600 0.038 0.000 1.038 16 K CA 0.996 57.303 56.287 0.032 0.000 0.967 16 K CB -0.145 32.371 32.500 0.027 0.000 0.780 16 K HN 0.274 nan 8.250 nan 0.000 0.483 17 S N 1.137 116.888 115.700 0.086 0.000 2.515 17 S HA -0.075 4.395 4.470 0.000 0.000 0.231 17 S C 1.346 176.019 174.600 0.123 0.000 0.987 17 S CA 0.854 59.113 58.200 0.099 0.000 0.936 17 S CB -0.098 63.243 63.200 0.235 0.000 0.766 17 S HN 0.349 nan 8.310 nan 0.000 0.528 18 N N 0.998 119.770 118.700 0.119 0.000 2.236 18 N HA 0.133 4.874 4.740 0.000 0.000 0.196 18 N C 0.272 175.759 175.510 -0.037 0.000 1.114 18 N CA -0.057 53.037 53.050 0.072 0.000 0.859 18 N CB 0.289 38.829 38.487 0.089 0.000 0.982 18 N HN 0.121 nan 8.380 nan 0.000 0.493 19 S N -1.074 114.601 115.700 -0.042 0.000 2.601 19 S HA 0.535 5.005 4.470 0.000 0.000 0.271 19 S C 1.286 175.805 174.600 -0.135 0.000 1.305 19 S CA -0.114 58.033 58.200 -0.087 0.000 1.022 19 S CB 1.165 64.314 63.200 -0.086 0.000 0.940 19 S HN 0.318 nan 8.310 nan 0.000 0.525 20 A N 2.908 125.631 122.820 -0.161 0.000 1.929 20 A HA 0.138 4.458 4.320 0.000 0.000 0.216 20 A C 0.998 178.359 177.584 -0.372 0.000 1.176 20 A CA 1.389 53.314 52.037 -0.187 0.000 0.628 20 A CB -0.430 18.484 19.000 -0.144 0.000 0.816 20 A HN 1.515 nan 8.150 nan 0.000 0.444 21 V N -2.588 117.025 119.914 -0.501 0.000 2.502 21 V HA 0.335 4.455 4.120 0.000 0.000 0.261 21 V C -3.004 172.722 176.094 -0.613 0.000 0.996 21 V CA -2.090 59.567 62.300 -1.071 0.000 1.095 21 V CB 0.441 31.804 31.823 -0.767 0.000 1.325 21 V HN 0.255 nan 8.190 nan 0.000 0.574 22 P HA 0.313 nan 4.420 nan 0.000 0.268 22 P C -0.241 177.107 177.300 0.081 0.000 1.204 22 P CA 0.288 63.346 63.100 -0.070 0.000 0.768 22 P CB 1.564 33.255 31.700 -0.014 0.000 0.842 23 I N 5.405 126.016 120.570 0.067 0.000 2.291 23 I HA 0.430 4.600 4.170 0.000 0.000 0.290 23 I C 0.626 176.797 176.117 0.089 0.000 1.050 23 I CA -0.284 61.081 61.300 0.108 0.000 1.245 23 I CB 0.346 38.389 38.000 0.071 0.000 1.405 23 I HN 0.345 nan 8.210 nan 0.000 0.478 24 I N 3.926 124.564 120.570 0.114 0.000 2.882 24 I HA 0.334 4.504 4.170 0.000 0.000 0.298 24 I C -0.798 175.380 176.117 0.101 0.000 1.462 24 I CA -0.116 61.236 61.300 0.087 0.000 1.000 24 I CB 2.298 40.340 38.000 0.070 0.000 1.340 24 I HN 0.365 nan 8.210 nan 0.000 0.462 25 S N 3.433 119.180 115.700 0.079 0.000 2.687 25 S HA 0.308 4.778 4.470 0.000 0.000 0.283 25 S C 0.723 175.372 174.600 0.081 0.000 1.170 25 S CA -0.608 57.643 58.200 0.085 0.000 1.008 25 S CB 1.774 65.011 63.200 0.062 0.000 1.026 25 S HN 0.716 nan 8.310 nan 0.000 0.541 26 E N 1.271 121.531 120.200 0.101 0.000 2.118 26 E HA -0.160 4.190 4.350 0.000 0.000 0.195 26 E C 2.025 178.657 176.600 0.054 0.000 0.992 26 E CA 1.498 57.950 56.400 0.086 0.000 0.804 26 E CB -0.091 29.685 29.700 0.126 0.000 0.741 26 E HN 0.704 nan 8.360 nan 0.000 0.458 27 S N 0.475 116.206 115.700 0.051 0.000 2.474 27 S HA -0.133 4.337 4.470 0.000 0.000 0.235 27 S C 1.464 176.083 174.600 0.031 0.000 0.997 27 S CA 0.892 59.115 58.200 0.038 0.000 0.949 27 S CB -0.112 63.109 63.200 0.035 0.000 0.766 27 S HN 0.252 nan 8.310 nan 0.000 0.517 28 E N 0.492 120.713 120.200 0.035 0.000 2.472 28 E HA 0.297 4.647 4.350 0.000 0.000 0.196 28 E C -0.035 176.582 176.600 0.029 0.000 1.033 28 E CA -0.338 56.081 56.400 0.031 0.000 0.886 28 E CB 0.040 29.761 29.700 0.035 0.000 0.944 28 E HN 0.495 nan 8.360 nan 0.000 0.492 29 L N 2.147 123.384 121.223 0.023 0.000 2.506 29 L HA -0.036 4.304 4.340 0.000 0.000 0.281 29 L C 0.795 177.677 176.870 0.021 0.000 1.228 29 L CA 0.105 54.953 54.840 0.014 0.000 0.850 29 L CB 0.224 42.273 42.059 -0.017 0.000 1.110 29 L HN 0.154 nan 8.230 nan 0.000 0.496 30 Q N 1.919 121.742 119.800 0.038 0.000 2.255 30 Q HA 0.066 4.406 4.340 0.000 0.000 0.280 30 Q C -1.081 174.926 176.000 0.011 0.000 1.068 30 Q CA 0.264 56.094 55.803 0.045 0.000 0.911 30 Q CB 0.503 29.295 28.738 0.090 0.000 1.157 30 Q HN 0.599 nan 8.270 nan 0.000 0.380 31 T N 5.904 120.460 114.554 0.003 0.000 2.876 31 T HA 0.654 5.004 4.350 0.000 0.000 0.289 31 T C -0.448 174.240 174.700 -0.020 0.000 1.014 31 T CA -0.659 61.432 62.100 -0.014 0.000 0.986 31 T CB 0.814 69.678 68.868 -0.006 0.000 1.021 31 T HN 0.652 nan 8.240 nan 0.000 0.458 32 I N -1.220 119.328 120.570 -0.038 0.000 2.969 32 I HA 0.754 4.924 4.170 0.000 0.000 0.307 32 I C -0.860 175.235 176.117 -0.036 0.000 1.149 32 I CA -0.985 60.293 61.300 -0.037 0.000 1.008 32 I CB 2.558 40.520 38.000 -0.064 0.000 1.232 32 I HN 0.359 nan 8.210 nan 0.000 0.435 33 T N 3.140 117.680 114.554 -0.023 0.000 2.771 33 T HA 0.654 5.004 4.350 0.000 0.000 0.281 33 T C 0.235 174.930 174.700 -0.009 0.000 0.982 33 T CA -0.351 61.736 62.100 -0.022 0.000 0.978 33 T CB 1.427 70.291 68.868 -0.006 0.000 0.930 33 T HN 0.823 nan 8.240 nan 0.000 0.447 34 A N 3.393 126.202 122.820 -0.017 0.000 2.425 34 A HA 0.430 4.751 4.320 0.000 0.000 0.242 34 A C 0.354 178.027 177.584 0.148 0.000 1.077 34 A CA -0.379 51.683 52.037 0.042 0.000 0.781 34 A CB 0.259 19.276 19.000 0.029 0.000 1.020 34 A HN 0.716 nan 8.150 nan 0.000 0.494 35 E N 1.752 122.057 120.200 0.174 0.000 2.179 35 E HA 0.368 4.718 4.350 0.000 0.000 0.275 35 E C -2.558 174.172 176.600 0.217 0.000 0.945 35 E CA -1.969 54.538 56.400 0.178 0.000 0.792 35 E CB 1.256 31.019 29.700 0.104 0.000 1.125 35 E HN 0.450 nan 8.360 nan 0.000 0.397 36 P HA -0.057 nan 4.420 nan 0.000 0.268 36 P C -0.097 177.200 177.300 -0.005 0.000 1.205 36 P CA 0.183 63.172 63.100 -0.185 0.000 0.771 36 P CB 0.820 32.401 31.700 -0.198 0.000 0.858 37 W N 5.040 126.186 121.300 -0.257 0.000 3.178 37 W HA 0.371 5.031 4.660 0.000 0.000 0.241 37 W C -0.862 175.567 176.519 -0.149 0.000 1.122 37 W CA 0.455 57.713 57.345 -0.146 0.000 1.595 37 W CB 0.430 29.834 29.460 -0.093 0.000 0.918 37 W HN 0.218 nan 8.180 nan 0.000 0.700 38 L N 1.438 122.553 121.223 -0.179 0.000 2.705 38 L HA 0.288 4.628 4.340 0.000 0.000 0.260 38 L C -1.069 175.661 176.870 -0.234 0.000 0.921 38 L CA -0.692 53.949 54.840 -0.332 0.000 0.948 38 L CB 1.401 43.136 42.059 -0.540 0.000 1.427 38 L HN -0.024 nan 8.230 nan 0.000 0.432 39 E N 4.729 124.793 120.200 -0.227 0.000 2.223 39 E HA 0.211 4.561 4.350 0.000 0.000 0.282 39 E C 0.421 176.901 176.600 -0.199 0.000 1.046 39 E CA -0.494 55.793 56.400 -0.188 0.000 0.857 39 E CB 0.769 30.377 29.700 -0.154 0.000 1.055 39 E HN 0.689 nan 8.360 nan 0.000 0.409 40 I N 2.349 122.795 120.570 -0.207 0.000 2.406 40 I HA -0.038 4.132 4.170 0.000 0.000 0.249 40 I C 1.075 177.036 176.117 -0.260 0.000 1.122 40 I CA 0.852 61.971 61.300 -0.302 0.000 1.431 40 I CB -0.459 37.311 38.000 -0.385 0.000 1.087 40 I HN 0.365 nan 8.210 nan 0.000 0.424 41 S N -0.894 114.710 115.700 -0.160 0.000 2.558 41 S HA 0.311 4.782 4.470 0.000 0.000 0.277 41 S C 0.208 174.778 174.600 -0.051 0.000 1.143 41 S CA -0.596 57.547 58.200 -0.095 0.000 0.865 41 S CB 1.568 64.729 63.200 -0.065 0.000 1.102 41 S HN -0.092 nan 8.310 nan 0.000 0.454 42 K N 1.752 122.133 120.400 -0.031 0.000 2.288 42 K HA 0.122 4.442 4.320 0.000 0.000 0.201 42 K C 0.644 177.249 176.600 0.009 0.000 1.048 42 K CA 0.898 57.176 56.287 -0.015 0.000 0.956 42 K CB -0.077 32.415 32.500 -0.013 0.000 0.746 42 K HN 0.647 nan 8.250 nan 0.000 0.461 43 K N -0.957 119.454 120.400 0.019 0.000 2.087 43 K HA 0.399 4.719 4.320 0.000 0.000 0.255 43 K C 0.166 176.800 176.600 0.057 0.000 0.988 43 K CA -0.670 55.643 56.287 0.043 0.000 0.915 43 K CB 1.227 33.758 32.500 0.053 0.000 1.043 43 K HN -0.063 nan 8.250 nan 0.000 0.457 44 G N 2.523 111.371 108.800 0.079 0.000 2.360 44 G HA2 0.353 4.313 3.960 0.000 0.000 0.279 44 G HA3 0.353 4.313 3.960 0.000 0.000 0.279 44 G C -0.671 174.307 174.900 0.130 0.000 1.189 44 G CA -0.684 44.478 45.100 0.102 0.000 0.941 44 G HN 0.437 nan 8.290 nan 0.000 0.445 45 L N 1.786 123.076 121.223 0.112 0.000 2.385 45 L HA 0.291 4.631 4.340 0.000 0.000 0.273 45 L C 0.080 176.996 176.870 0.076 0.000 0.990 45 L CA -1.003 53.907 54.840 0.117 0.000 0.821 45 L CB 2.577 44.701 42.059 0.110 0.000 1.279 45 L HN 0.456 nan 8.230 nan 0.000 0.412 46 Q N 3.409 123.210 119.800 0.000 0.000 3.004 46 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 46 Q C -0.658 175.287 176.000 -0.092 0.000 1.387 46 Q CA 0.084 55.814 55.803 -0.121 0.000 0.962 46 Q CB -0.340 28.021 28.738 -0.627 0.000 1.676 46 Q HN 0.438 nan 8.270 nan 0.000 0.568 47 L N 1.668 122.895 121.223 0.007 0.000 2.506 47 L HA 0.187 4.527 4.340 0.000 0.000 0.281 47 L C 0.679 177.560 176.870 0.018 0.000 1.228 47 L CA 0.556 55.412 54.840 0.026 0.000 0.850 47 L CB 0.279 42.361 42.059 0.038 0.000 1.110 47 L HN 0.534 nan 8.230 nan 0.000 0.496 48 E N 0.186 120.391 120.200 0.008 0.000 2.427 48 E HA 0.225 4.575 4.350 0.000 0.000 0.279 48 E C -0.311 176.250 176.600 -0.065 0.000 1.120 48 E CA 0.161 56.566 56.400 0.007 0.000 0.869 48 E CB 1.643 31.331 29.700 -0.019 0.000 1.393 48 E HN 0.665 nan 8.360 nan 0.000 0.443 49 G N 1.500 110.223 108.800 -0.129 0.000 2.314 49 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 49 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 49 G C 0.101 174.771 174.900 -0.383 0.000 1.059 49 G CA 0.775 45.711 45.100 -0.272 0.000 0.982 49 G HN 0.190 nan 8.290 nan 0.000 0.505 50 L N 0.163 120.985 121.223 -0.667 0.000 2.455 50 L HA 0.340 4.680 4.340 0.000 0.000 0.272 50 L C 0.800 177.530 176.870 -0.234 0.000 1.174 50 L CA 0.088 54.701 54.840 -0.378 0.000 0.869 50 L CB 0.654 42.547 42.059 -0.276 0.000 1.130 50 L HN 0.420 nan 8.230 nan 0.000 0.474 51 N N 2.386 121.004 118.700 -0.136 0.000 2.635 51 N HA 0.316 5.056 4.740 0.000 0.000 0.260 51 N C -1.584 173.965 175.510 0.065 0.000 1.078 51 N CA -0.539 52.550 53.050 0.066 0.000 1.012 51 N CB 1.448 39.994 38.487 0.099 0.000 1.677 51 N HN 0.170 nan 8.380 nan 0.000 0.514 52 F N 1.373 121.480 119.950 0.263 0.000 2.397 52 F HA 0.289 4.816 4.527 0.000 0.000 0.331 52 F C 1.021 176.989 175.800 0.279 0.000 1.090 52 F CA -0.398 57.791 58.000 0.315 0.000 1.065 52 F CB 0.870 40.088 39.000 0.363 0.000 1.184 52 F HN 0.427 nan 8.300 nan 0.000 0.499 53 D N 0.668 121.353 120.400 0.475 0.000 2.478 53 D HA 0.268 4.908 4.640 0.000 0.000 0.263 53 D C 0.970 177.443 176.300 0.288 0.000 1.153 53 D CA -0.628 53.540 54.000 0.280 0.000 1.038 53 D CB 0.494 41.516 40.800 0.370 0.000 1.120 53 D HN 0.440 nan 8.370 nan 0.000 0.564 54 R N -1.191 119.394 120.500 0.142 0.000 2.139 54 R HA -0.136 4.205 4.340 0.000 0.000 0.243 54 R C 1.442 177.905 176.300 0.271 0.000 1.145 54 R CA 1.340 57.571 56.100 0.218 0.000 0.976 54 R CB -0.127 30.232 30.300 0.099 0.000 0.866 54 R HN 0.477 nan 8.270 nan 0.000 0.449 55 Q N -0.748 119.188 119.800 0.227 0.000 2.365 55 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 55 Q C 1.022 177.146 176.000 0.207 0.000 0.929 55 Q CA 0.789 56.702 55.803 0.184 0.000 0.948 55 Q CB 0.894 29.720 28.738 0.147 0.000 1.043 55 Q HN 0.558 nan 8.270 nan 0.000 0.505 56 G N 0.910 109.891 108.800 0.302 0.000 2.148 56 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 56 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 56 G C 0.016 175.161 174.900 0.408 0.000 0.981 56 G CA -0.028 45.265 45.100 0.321 0.000 0.670 56 G HN 0.234 nan 8.290 nan 0.000 0.528 57 Q N -0.545 119.440 119.800 0.308 0.000 2.259 57 Q HA 0.616 4.956 4.340 0.000 0.000 0.249 57 Q C 0.229 176.253 176.000 0.041 0.000 0.914 57 Q CA -0.753 55.133 55.803 0.139 0.000 0.904 57 Q CB 1.873 30.606 28.738 -0.009 0.000 1.213 57 Q HN 0.473 nan 8.270 nan 0.000 0.428 58 L N 2.542 123.651 121.223 -0.190 0.000 2.292 58 L HA 0.476 4.816 4.340 0.000 0.000 0.284 58 L C -1.363 175.202 176.870 -0.509 0.000 1.065 58 L CA 0.032 54.541 54.840 -0.553 0.000 0.806 58 L CB 0.324 41.999 42.059 -0.640 0.000 1.175 58 L HN 0.378 nan 8.230 nan 0.000 0.431 59 F N 5.855 125.663 119.950 -0.236 0.000 2.495 59 F HA 0.734 5.261 4.527 0.000 0.000 0.327 59 F C -0.005 175.714 175.800 -0.135 0.000 1.103 59 F CA -0.436 57.499 58.000 -0.109 0.000 0.949 59 F CB 1.685 40.654 39.000 -0.052 0.000 1.142 59 F HN 0.565 nan 8.300 nan 0.000 0.457 60 L N 1.798 123.100 121.223 0.133 0.000 2.828 60 L HA 0.950 5.290 4.340 0.000 0.000 0.264 60 L C -1.991 174.950 176.870 0.120 0.000 1.106 60 L CA -1.401 53.476 54.840 0.062 0.000 0.955 60 L CB 2.262 44.335 42.059 0.024 0.000 1.558 60 L HN 0.489 nan 8.230 nan 0.000 0.386 61 L N -1.900 119.381 121.223 0.097 0.000 2.720 61 L HA 0.739 5.079 4.340 0.000 0.000 0.261 61 L C -1.890 175.037 176.870 0.096 0.000 1.046 61 L CA -0.557 54.326 54.840 0.072 0.000 0.886 61 L CB 1.345 43.364 42.059 -0.066 0.000 1.493 61 L HN 0.758 nan 8.230 nan 0.000 0.407 62 D N -0.154 120.289 120.400 0.071 0.000 2.362 62 D HA 0.408 5.048 4.640 0.000 0.000 0.247 62 D C 0.446 176.704 176.300 -0.069 0.000 1.050 62 D CA -0.576 53.444 54.000 0.033 0.000 0.839 62 D CB 2.488 43.373 40.800 0.141 0.000 1.283 62 D HN 0.343 nan 8.370 nan 0.000 0.477 63 V N 1.656 121.444 119.914 -0.210 0.000 2.223 63 V HA -0.252 3.868 4.120 0.000 0.000 0.244 63 V C 2.005 178.059 176.094 -0.066 0.000 1.045 63 V CA 1.430 63.588 62.300 -0.237 0.000 1.000 63 V CB -0.837 30.693 31.823 -0.488 0.000 0.635 63 V HN 0.520 nan 8.190 nan 0.000 0.445 64 F N 0.642 120.655 119.950 0.104 0.000 2.269 64 F HA -0.077 4.451 4.527 0.000 0.000 0.301 64 F C 2.371 178.209 175.800 0.063 0.000 1.082 64 F CA 1.088 59.149 58.000 0.100 0.000 1.360 64 F CB -0.737 38.331 39.000 0.113 0.000 1.041 64 F HN 0.294 nan 8.300 nan 0.000 0.512 65 E N -1.337 118.977 120.200 0.189 0.000 2.447 65 E HA 0.221 4.571 4.350 0.000 0.000 0.204 65 E C 1.719 178.336 176.600 0.028 0.000 0.977 65 E CA 0.479 56.943 56.400 0.106 0.000 0.950 65 E CB 0.200 29.959 29.700 0.098 0.000 0.975 65 E HN 0.329 nan 8.360 nan 0.000 0.496 66 G N 2.650 111.452 108.800 0.003 0.000 2.160 66 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 66 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 66 G C -0.106 174.700 174.900 -0.156 0.000 1.008 66 G CA 0.017 45.085 45.100 -0.053 0.000 0.724 66 G HN 0.142 nan 8.290 nan 0.000 0.514 67 N N 0.314 118.878 118.700 -0.227 0.000 2.513 67 N HA 0.338 5.078 4.740 0.000 0.000 0.268 67 N C 0.321 175.424 175.510 -0.678 0.000 1.180 67 N CA 0.138 52.886 53.050 -0.503 0.000 0.948 67 N CB 0.891 38.954 38.487 -0.707 0.000 1.083 67 N HN 0.102 nan 8.380 nan 0.000 0.455 68 I N 3.312 123.427 120.570 -0.758 0.000 2.330 68 I HA 0.332 4.502 4.170 0.000 0.000 0.289 68 I C -0.180 175.609 176.117 -0.547 0.000 1.001 68 I CA -0.461 60.459 61.300 -0.632 0.000 1.193 68 I CB -0.217 37.198 38.000 -0.976 0.000 1.345 68 I HN 0.216 nan 8.210 nan 0.000 0.461 69 F N 5.077 124.988 119.950 -0.066 0.000 2.458 69 F HA 0.528 5.055 4.527 0.000 0.000 0.330 69 F C 0.534 176.285 175.800 -0.083 0.000 1.082 69 F CA -0.750 57.215 58.000 -0.058 0.000 0.995 69 F CB 1.577 40.533 39.000 -0.073 0.000 1.170 69 F HN 0.287 nan 8.300 nan 0.000 0.478 70 K N 3.806 124.220 120.400 0.023 0.000 2.426 70 K HA 0.709 5.029 4.320 0.000 0.000 0.254 70 K C -1.598 174.873 176.600 -0.216 0.000 0.936 70 K CA -0.353 55.715 56.287 -0.365 0.000 0.801 70 K CB 1.252 33.494 32.500 -0.431 0.000 1.139 70 K HN 0.680 nan 8.250 nan 0.000 0.424 71 I N 2.733 123.149 120.570 -0.257 0.000 2.608 71 I HA 0.230 4.400 4.170 0.000 0.000 0.295 71 I C -0.481 175.588 176.117 -0.080 0.000 1.049 71 I CA -1.137 60.083 61.300 -0.134 0.000 1.063 71 I CB 1.967 39.915 38.000 -0.087 0.000 1.248 71 I HN 0.554 nan 8.210 nan 0.000 0.424 72 N N 7.017 125.691 118.700 -0.044 0.000 2.462 72 N HA 0.265 5.006 4.740 0.000 0.000 0.242 72 N C -2.076 173.476 175.510 0.070 0.000 1.010 72 N CA -1.969 51.091 53.050 0.017 0.000 0.939 72 N CB 1.843 40.327 38.487 -0.004 0.000 1.127 72 N HN 0.237 nan 8.380 nan 0.000 0.509 73 P HA -0.154 nan 4.420 nan 0.000 0.217 73 P C 0.856 178.307 177.300 0.253 0.000 1.148 73 P CA 1.221 64.570 63.100 0.416 0.000 0.828 73 P CB 0.470 32.449 31.700 0.464 0.000 0.783 74 E N -0.988 119.293 120.200 0.135 0.000 2.086 74 E HA -0.092 4.258 4.350 0.000 0.000 0.190 74 E C 1.407 178.010 176.600 0.006 0.000 0.975 74 E CA 1.587 58.034 56.400 0.077 0.000 0.813 74 E CB -0.108 29.629 29.700 0.062 0.000 0.768 74 E HN 0.249 nan 8.360 nan 0.000 0.457 75 T N -2.101 112.439 114.554 -0.023 0.000 3.044 75 T HA 0.161 4.511 4.350 0.000 0.000 0.250 75 T C 0.673 175.299 174.700 -0.122 0.000 1.081 75 T CA -0.113 61.951 62.100 -0.060 0.000 1.040 75 T CB 0.376 69.219 68.868 -0.040 0.000 0.962 75 T HN -0.020 nan 8.240 nan 0.000 0.506 76 K N 0.543 120.838 120.400 -0.176 0.000 3.407 76 K HA -0.112 4.208 4.320 0.000 0.000 0.312 76 K C -0.558 175.921 176.600 -0.202 0.000 1.302 76 K CA 0.761 56.875 56.287 -0.288 0.000 0.931 76 K CB -1.821 30.467 32.500 -0.352 0.000 1.257 76 K HN 0.605 nan 8.250 nan 0.000 0.454 77 E N 0.836 120.958 120.200 -0.129 0.000 2.376 77 E HA 0.160 4.510 4.350 0.000 0.000 0.266 77 E C 0.644 177.186 176.600 -0.096 0.000 1.009 77 E CA 0.120 56.464 56.400 -0.094 0.000 0.902 77 E CB 0.615 30.280 29.700 -0.058 0.000 0.972 77 E HN 0.237 nan 8.360 nan 0.000 0.439 78 I N 3.006 123.526 120.570 -0.083 0.000 2.355 78 I HA 0.230 4.400 4.170 0.000 0.000 0.288 78 I C 0.366 176.490 176.117 0.012 0.000 0.999 78 I CA -0.499 60.764 61.300 -0.063 0.000 1.163 78 I CB 1.036 38.966 38.000 -0.116 0.000 1.316 78 I HN 0.092 nan 8.210 nan 0.000 0.454 79 K N 4.967 125.396 120.400 0.048 0.000 2.267 79 K HA 0.540 4.860 4.320 0.000 0.000 0.246 79 K C -0.229 176.464 176.600 0.155 0.000 0.954 79 K CA -1.066 55.269 56.287 0.080 0.000 0.824 79 K CB 2.125 34.651 32.500 0.043 0.000 1.167 79 K HN 0.273 nan 8.250 nan 0.000 0.431 80 R N 3.371 123.938 120.500 0.111 0.000 2.587 80 R HA 0.170 4.510 4.340 0.000 0.000 0.283 80 R C -1.883 174.421 176.300 0.006 0.000 1.472 80 R CA -2.050 54.053 56.100 0.005 0.000 1.578 80 R CB 0.181 30.464 30.300 -0.027 0.000 1.130 80 R HN 0.553 nan 8.270 nan 0.000 0.602 81 P HA -0.165 nan 4.420 nan 0.000 0.215 81 P C 0.190 177.666 177.300 0.294 0.000 1.163 81 P CA 1.495 64.723 63.100 0.213 0.000 0.894 81 P CB 0.051 31.975 31.700 0.372 0.000 0.791 82 F N -3.597 116.343 119.950 -0.016 0.000 2.985 82 F HA 0.662 5.189 4.527 0.000 0.000 0.322 82 F C -1.702 174.060 175.800 -0.064 0.000 1.187 82 F CA -1.711 56.270 58.000 -0.031 0.000 0.910 82 F CB 0.697 39.693 39.000 -0.007 0.000 1.411 82 F HN -0.360 nan 8.300 nan 0.000 0.492 83 V N 1.384 121.360 119.914 0.103 0.000 2.540 83 V HA 0.523 4.643 4.120 0.000 0.000 0.302 83 V C -0.074 176.105 176.094 0.143 0.000 1.035 83 V CA -0.867 61.412 62.300 -0.036 0.000 0.873 83 V CB 1.397 33.210 31.823 -0.016 0.000 0.992 83 V HN 0.993 nan 8.190 nan 0.000 0.428 84 S N 2.936 118.670 115.700 0.058 0.000 2.552 84 S HA 0.008 4.478 4.470 0.000 0.000 0.289 84 S C 1.241 175.866 174.600 0.041 0.000 1.304 84 S CA -0.096 58.208 58.200 0.172 0.000 1.063 84 S CB 0.111 63.374 63.200 0.105 0.000 0.848 84 S HN 0.955 nan 8.310 nan 0.000 0.499 85 H N 3.006 121.956 119.070 -0.200 0.000 2.539 85 H HA 0.379 4.935 4.556 0.000 0.000 0.267 85 H C -0.273 174.866 175.328 -0.315 0.000 0.982 85 H CA -0.199 55.695 56.048 -0.256 0.000 1.146 85 H CB 0.030 29.593 29.762 -0.331 0.000 1.382 85 H HN 0.286 nan 8.280 nan 0.000 0.577 86 K N 1.395 121.336 120.400 -0.764 0.000 2.207 86 K HA 0.563 4.883 4.320 0.000 0.000 0.255 86 K C -0.256 176.121 176.600 -0.371 0.000 0.941 86 K CA -0.751 55.077 56.287 -0.765 0.000 0.825 86 K CB 2.721 34.335 32.500 -1.476 0.000 1.119 86 K HN 0.228 nan 8.250 nan 0.000 0.430 87 A N 2.968 125.640 122.820 -0.246 0.000 2.477 87 A HA 0.122 4.442 4.320 0.000 0.000 0.246 87 A C 0.202 177.765 177.584 -0.035 0.000 1.078 87 A CA -0.023 51.949 52.037 -0.109 0.000 0.770 87 A CB -0.302 18.630 19.000 -0.113 0.000 1.011 87 A HN 0.870 nan 8.150 nan 0.000 0.494 88 N N 0.180 118.890 118.700 0.017 0.000 2.671 88 N HA -0.108 4.632 4.740 0.000 0.000 0.261 88 N C -2.642 172.925 175.510 0.095 0.000 1.053 88 N CA 1.034 54.134 53.050 0.084 0.000 0.732 88 N CB -1.461 37.054 38.487 0.048 0.000 0.887 88 N HN 0.593 nan 8.380 nan 0.000 0.546 89 P HA 0.178 nan 4.420 nan 0.000 0.271 89 P C 0.154 177.455 177.300 0.001 0.000 1.216 89 P CA -0.075 63.072 63.100 0.078 0.000 0.776 89 P CB 1.270 32.997 31.700 0.045 0.000 0.881 90 A N 2.018 124.823 122.820 -0.025 0.000 2.390 90 A HA 0.633 4.953 4.320 0.000 0.000 0.225 90 A C 0.610 178.159 177.584 -0.059 0.000 1.232 90 A CA 0.528 52.518 52.037 -0.079 0.000 0.964 90 A CB 0.205 19.113 19.000 -0.153 0.000 1.064 90 A HN 0.713 nan 8.150 nan 0.000 0.525 91 A N -0.552 122.235 122.820 -0.055 0.000 2.608 91 A HA 0.705 5.025 4.320 0.000 0.000 0.292 91 A C -1.650 175.890 177.584 -0.072 0.000 1.066 91 A CA -0.353 51.660 52.037 -0.040 0.000 0.676 91 A CB 0.643 19.649 19.000 0.011 0.000 1.277 91 A HN 0.285 nan 8.150 nan 0.000 0.413 92 I N 0.852 121.386 120.570 -0.060 0.000 2.478 92 I HA 0.454 4.624 4.170 0.000 0.000 0.287 92 I C -0.821 175.295 176.117 -0.000 0.000 1.042 92 I CA -0.674 60.593 61.300 -0.055 0.000 1.067 92 I CB 2.284 40.253 38.000 -0.052 0.000 1.233 92 I HN 0.475 nan 8.210 nan 0.000 0.431 93 K N 6.384 126.803 120.400 0.031 0.000 2.463 93 K HA 0.609 4.929 4.320 0.000 0.000 0.255 93 K C -0.887 175.858 176.600 0.242 0.000 0.942 93 K CA -0.319 56.031 56.287 0.105 0.000 0.814 93 K CB 1.750 34.223 32.500 -0.045 0.000 1.122 93 K HN 0.450 nan 8.250 nan 0.000 0.425 94 I N 3.541 124.233 120.570 0.203 0.000 2.395 94 I HA 0.148 4.318 4.170 0.000 0.000 0.289 94 I C 0.722 176.917 176.117 0.129 0.000 1.023 94 I CA -0.701 60.691 61.300 0.153 0.000 1.350 94 I CB 0.705 38.713 38.000 0.013 0.000 1.409 94 I HN 0.536 nan 8.210 nan 0.000 0.507 95 H N 6.525 125.587 119.070 -0.014 0.000 2.607 95 H HA 0.076 4.632 4.556 0.000 0.000 0.367 95 H C 0.783 175.856 175.328 -0.425 0.000 1.181 95 H CA 0.229 56.057 56.048 -0.366 0.000 1.402 95 H CB 1.291 30.963 29.762 -0.150 0.000 1.474 95 H HN 0.616 nan 8.280 nan 0.000 0.596 96 K N 1.326 121.166 120.400 -0.933 0.000 2.152 96 K HA -0.164 4.156 4.320 0.000 0.000 0.206 96 K C 0.749 177.229 176.600 -0.200 0.000 1.048 96 K CA 1.910 57.701 56.287 -0.825 0.000 0.933 96 K CB -0.025 31.640 32.500 -1.391 0.000 0.721 96 K HN 0.644 nan 8.250 nan 0.000 0.447 97 D N -1.474 119.046 120.400 0.201 0.000 2.363 97 D HA 0.022 4.662 4.640 0.000 0.000 0.226 97 D C 1.080 177.390 176.300 0.016 0.000 1.020 97 D CA 0.858 54.890 54.000 0.054 0.000 0.892 97 D CB 0.264 41.050 40.800 -0.024 0.000 0.900 97 D HN 0.411 nan 8.370 nan 0.000 0.531 98 G N -0.095 108.718 108.800 0.022 0.000 2.234 98 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 98 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 98 G C 0.426 175.349 174.900 0.038 0.000 0.997 98 G CA -0.125 44.983 45.100 0.014 0.000 0.623 98 G HN 0.453 nan 8.290 nan 0.000 0.514 99 R N -0.213 120.345 120.500 0.098 0.000 2.643 99 R HA 0.446 4.786 4.340 0.000 0.000 0.270 99 R C -0.229 176.203 176.300 0.221 0.000 1.061 99 R CA -0.184 55.995 56.100 0.132 0.000 1.107 99 R CB 0.338 30.752 30.300 0.190 0.000 0.999 99 R HN 0.138 nan 8.270 nan 0.000 0.460 100 L N 3.978 125.254 121.223 0.089 0.000 2.264 100 L HA 0.303 4.643 4.340 0.000 0.000 0.289 100 L C -0.679 176.254 176.870 0.105 0.000 1.044 100 L CA 0.217 55.097 54.840 0.068 0.000 0.807 100 L CB 0.663 42.656 42.059 -0.110 0.000 1.192 100 L HN 0.368 nan 8.230 nan 0.000 0.425 101 F N 3.322 123.223 119.950 -0.081 0.000 2.405 101 F HA 0.476 5.003 4.527 0.000 0.000 0.355 101 F C 0.138 175.735 175.800 -0.339 0.000 1.121 101 F CA -0.753 57.124 58.000 -0.205 0.000 1.112 101 F CB 1.404 40.287 39.000 -0.196 0.000 1.126 101 F HN 0.020 nan 8.300 nan 0.000 0.481 102 V N 3.633 123.250 119.914 -0.494 0.000 2.384 102 V HA 0.287 4.407 4.120 0.000 0.000 0.287 102 V C -0.301 175.571 176.094 -0.369 0.000 1.020 102 V CA -0.914 61.060 62.300 -0.543 0.000 0.850 102 V CB 1.189 32.425 31.823 -0.977 0.000 0.987 102 V HN 0.801 nan 8.190 nan 0.000 0.436 103 C N 6.167 125.355 119.300 -0.186 0.000 2.452 103 C HA 0.710 5.170 4.460 0.000 0.000 0.379 103 C C -0.122 174.865 174.990 -0.006 0.000 1.275 103 C CA -0.702 58.231 59.018 -0.142 0.000 2.056 103 C CB -0.687 26.973 27.740 -0.133 0.000 2.506 103 C HN 0.879 nan 8.230 nan 0.000 0.560 104 Y N 0.085 120.332 120.300 -0.088 0.000 2.545 104 Y HA 0.688 5.239 4.550 0.000 0.000 0.348 104 Y C -0.103 175.776 175.900 -0.033 0.000 1.002 104 Y CA -1.480 56.590 58.100 -0.050 0.000 1.039 104 Y CB 0.519 38.972 38.460 -0.012 0.000 1.271 104 Y HN 0.424 nan 8.280 nan 0.000 0.467 105 L N 2.369 123.654 121.223 0.103 0.000 2.585 105 L HA 0.342 4.682 4.340 0.000 0.000 0.226 105 L C 1.577 178.432 176.870 -0.025 0.000 1.113 105 L CA 0.449 55.328 54.840 0.064 0.000 0.876 105 L CB -0.443 41.749 42.059 0.222 0.000 1.072 105 L HN 1.213 nan 8.230 nan 0.000 0.468 106 G N 2.395 111.234 108.800 0.065 0.000 2.660 106 G HA2 -0.453 3.507 3.960 0.000 0.000 0.321 106 G HA3 -0.453 3.507 3.960 0.000 0.000 0.321 106 G C 0.494 175.199 174.900 -0.325 0.000 1.246 106 G CA 0.717 45.808 45.100 -0.014 0.000 1.000 106 G HN 0.548 nan 8.290 nan 0.000 0.550 107 D N 0.238 120.506 120.400 -0.219 0.000 2.328 107 D HA 0.311 4.951 4.640 0.000 0.000 0.221 107 D C 1.164 177.389 176.300 -0.126 0.000 1.072 107 D CA 0.532 54.384 54.000 -0.246 0.000 0.850 107 D CB -0.316 40.454 40.800 -0.050 0.000 0.922 107 D HN 0.779 nan 8.370 nan 0.000 0.516 108 F N -0.568 119.463 119.950 0.135 0.000 2.840 108 F HA -0.266 4.261 4.527 0.000 0.000 0.310 108 F C 1.293 177.167 175.800 0.123 0.000 0.688 108 F CA 0.745 58.839 58.000 0.157 0.000 1.286 108 F CB -2.096 37.001 39.000 0.161 0.000 1.612 108 F HN 0.185 nan 8.300 nan 0.000 0.335 109 K N -1.213 119.313 120.400 0.211 0.000 2.485 109 K HA 0.354 4.674 4.320 0.000 0.000 0.200 109 K C 1.534 178.190 176.600 0.095 0.000 1.352 109 K CA 0.938 57.313 56.287 0.148 0.000 0.953 109 K CB 0.807 33.377 32.500 0.118 0.000 1.387 109 K HN 0.211 nan 8.250 nan 0.000 0.512 110 S N -0.823 114.915 115.700 0.064 0.000 2.298 110 S HA -0.075 4.395 4.470 0.000 0.000 0.249 110 S C 1.036 175.636 174.600 -0.000 0.000 0.952 110 S CA 0.106 58.319 58.200 0.022 0.000 1.557 110 S CB -0.166 63.032 63.200 -0.003 0.000 1.218 110 S HN 0.123 nan 8.310 nan 0.000 0.613 111 T N 0.675 115.238 114.554 0.014 0.000 3.324 111 T HA 0.515 4.866 4.350 0.000 0.000 0.250 111 T C 0.966 175.699 174.700 0.055 0.000 1.059 111 T CA 0.316 62.433 62.100 0.028 0.000 0.951 111 T CB -0.242 68.645 68.868 0.032 0.000 1.030 111 T HN 0.616 nan 8.240 nan 0.000 0.576 112 G N -0.445 108.332 108.800 -0.039 0.000 2.621 112 G HA2 0.639 4.599 3.960 0.000 0.000 0.271 112 G HA3 0.639 4.599 3.960 0.000 0.000 0.271 112 G C 0.123 174.689 174.900 -0.557 0.000 1.236 112 G CA -0.219 44.727 45.100 -0.256 0.000 0.958 112 G HN 0.807 nan 8.290 nan 0.000 0.512 113 G N -1.710 106.348 108.800 -1.237 0.000 2.356 113 G HA2 0.442 4.402 3.960 0.000 0.000 0.281 113 G HA3 0.442 4.402 3.960 0.000 0.000 0.281 113 G C -1.732 172.607 174.900 -0.935 0.000 1.246 113 G CA -0.716 43.831 45.100 -0.921 0.000 0.889 113 G HN 0.817 nan 8.290 nan 0.000 0.486 114 I N 0.638 121.016 120.570 -0.320 0.000 2.644 114 I HA 0.550 4.720 4.170 0.000 0.000 0.291 114 I C -0.969 175.222 176.117 0.123 0.000 1.180 114 I CA -0.732 60.498 61.300 -0.115 0.000 1.040 114 I CB 2.212 40.069 38.000 -0.238 0.000 1.255 114 I HN 0.659 nan 8.210 nan 0.000 0.422 115 F N 4.085 124.062 119.950 0.046 0.000 2.611 115 F HA 0.997 5.524 4.527 0.000 0.000 0.324 115 F C -0.623 175.029 175.800 -0.246 0.000 1.061 115 F CA -0.885 57.081 58.000 -0.055 0.000 0.954 115 F CB 1.513 40.553 39.000 0.067 0.000 1.301 115 F HN 0.417 nan 8.300 nan 0.000 0.482 116 A N 1.300 124.036 122.820 -0.140 0.000 2.380 116 A HA 1.029 5.349 4.320 0.000 0.000 0.315 116 A C -1.001 176.558 177.584 -0.041 0.000 1.101 116 A CA -0.268 51.510 52.037 -0.433 0.000 0.771 116 A CB 1.218 19.672 19.000 -0.911 0.000 1.287 116 A HN 2.033 nan 8.150 nan 0.000 0.436 117 A N -0.133 122.642 122.820 -0.075 0.000 2.540 117 A HA 0.803 5.123 4.320 0.000 0.000 0.291 117 A C -0.061 177.461 177.584 -0.103 0.000 1.083 117 A CA 0.131 52.127 52.037 -0.070 0.000 0.650 117 A CB 0.138 19.112 19.000 -0.042 0.000 1.292 117 A HN 2.030 nan 8.150 nan 0.000 0.435 118 T N -1.550 112.911 114.554 -0.155 0.000 2.849 118 T HA 0.421 4.771 4.350 0.000 0.000 0.284 118 T C 0.893 175.522 174.700 -0.119 0.000 1.004 118 T CA 0.432 62.464 62.100 -0.114 0.000 1.021 118 T CB 0.846 69.652 68.868 -0.103 0.000 1.013 118 T HN 0.939 nan 8.240 nan 0.000 0.527 119 E N 0.662 120.841 120.200 -0.035 0.000 2.455 119 E HA -0.181 4.169 4.350 0.000 0.000 0.202 119 E C 0.887 177.617 176.600 0.217 0.000 1.045 119 E CA 1.134 57.581 56.400 0.078 0.000 0.872 119 E CB -0.511 29.294 29.700 0.176 0.000 0.792 119 E HN 0.677 nan 8.360 nan 0.000 0.542 120 N N -0.171 118.531 118.700 0.004 0.000 2.236 120 N HA 0.162 4.903 4.740 0.000 0.000 0.196 120 N C 0.633 175.934 175.510 -0.348 0.000 1.114 120 N CA 0.596 53.637 53.050 -0.015 0.000 0.859 120 N CB 1.458 39.934 38.487 -0.019 0.000 0.982 120 N HN 0.332 nan 8.380 nan 0.000 0.493 121 G N 0.062 108.286 108.800 -0.961 0.000 2.141 121 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 121 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 121 G C -0.595 173.908 174.900 -0.663 0.000 0.982 121 G CA -0.079 44.100 45.100 -1.536 0.000 0.662 121 G HN 0.255 nan 8.290 nan 0.000 0.527 122 D N 0.121 120.272 120.400 -0.414 0.000 2.437 122 D HA 0.495 5.135 4.640 0.000 0.000 0.259 122 D C 1.047 177.215 176.300 -0.220 0.000 1.118 122 D CA -0.457 53.385 54.000 -0.264 0.000 1.017 122 D CB 0.221 40.916 40.800 -0.174 0.000 1.120 122 D HN 0.050 nan 8.370 nan 0.000 0.541 123 N N -0.046 118.552 118.700 -0.170 0.000 2.727 123 N HA -0.183 4.557 4.740 0.000 0.000 0.249 123 N C -0.588 174.839 175.510 -0.139 0.000 1.048 123 N CA 0.330 53.301 53.050 -0.132 0.000 0.714 123 N CB -1.379 37.047 38.487 -0.102 0.000 0.959 123 N HN 0.404 nan 8.380 nan 0.000 0.544 124 L N 0.577 121.685 121.223 -0.191 0.000 2.499 124 L HA -0.027 4.313 4.340 0.000 0.000 0.273 124 L C 1.119 177.922 176.870 -0.112 0.000 1.195 124 L CA 0.689 55.412 54.840 -0.195 0.000 0.882 124 L CB 0.275 42.080 42.059 -0.424 0.000 1.133 124 L HN 0.270 nan 8.230 nan 0.000 0.483 125 Q N 1.917 121.702 119.800 -0.026 0.000 2.309 125 Q HA 0.386 4.726 4.340 0.000 0.000 0.273 125 Q C -1.799 174.234 176.000 0.054 0.000 1.040 125 Q CA -1.020 54.779 55.803 -0.007 0.000 0.834 125 Q CB 2.403 31.126 28.738 -0.025 0.000 1.345 125 Q HN 0.398 nan 8.270 nan 0.000 0.414 126 D N 3.569 124.005 120.400 0.059 0.000 2.325 126 D HA 0.155 4.795 4.640 0.000 0.000 0.251 126 D C 0.731 177.061 176.300 0.051 0.000 1.196 126 D CA -0.136 53.919 54.000 0.092 0.000 0.866 126 D CB 1.349 42.198 40.800 0.082 0.000 1.101 126 D HN 0.501 nan 8.370 nan 0.000 0.476 127 I N 1.682 122.256 120.570 0.006 0.000 2.628 127 I HA 0.046 4.216 4.170 0.000 0.000 0.255 127 I C 0.880 176.991 176.117 -0.010 0.000 1.119 127 I CA 0.693 61.962 61.300 -0.052 0.000 1.448 127 I CB 0.138 38.017 38.000 -0.203 0.000 1.133 127 I HN 0.269 nan 8.210 nan 0.000 0.438 128 I N 1.760 122.317 120.570 -0.022 0.000 2.476 128 I HA 0.242 4.412 4.170 0.000 0.000 0.281 128 I C 0.116 176.227 176.117 -0.009 0.000 1.040 128 I CA -0.834 60.437 61.300 -0.048 0.000 1.094 128 I CB 1.392 39.275 38.000 -0.196 0.000 1.219 128 I HN 0.023 nan 8.210 nan 0.000 0.450 129 E N 4.402 124.614 120.200 0.020 0.000 2.437 129 E HA -0.062 4.288 4.350 0.000 0.000 0.263 129 E C 0.948 177.566 176.600 0.029 0.000 1.030 129 E CA 0.353 56.779 56.400 0.043 0.000 0.934 129 E CB 0.858 30.573 29.700 0.025 0.000 0.943 129 E HN 0.594 nan 8.360 nan 0.000 0.444 130 D N 4.337 124.793 120.400 0.093 0.000 2.146 130 D HA -0.158 4.482 4.640 0.000 0.000 0.209 130 D C 1.779 178.094 176.300 0.024 0.000 0.973 130 D CA 1.002 55.058 54.000 0.093 0.000 0.860 130 D CB -0.451 40.518 40.800 0.281 0.000 1.015 130 D HN 0.479 nan 8.370 nan 0.000 0.465 131 L N 1.337 122.574 121.223 0.023 0.000 2.217 131 L HA -0.092 4.248 4.340 0.000 0.000 0.211 131 L C 2.864 179.717 176.870 -0.028 0.000 1.107 131 L CA 1.140 55.978 54.840 -0.003 0.000 0.783 131 L CB -0.530 41.529 42.059 -0.001 0.000 0.919 131 L HN 0.162 nan 8.230 nan 0.000 0.442 132 S N -0.612 115.071 115.700 -0.029 0.000 2.344 132 S HA -0.112 4.358 4.470 0.000 0.000 0.217 132 S C 1.267 175.812 174.600 -0.093 0.000 1.033 132 S CA 0.994 59.166 58.200 -0.046 0.000 1.017 132 S CB -1.075 62.107 63.200 -0.030 0.000 0.941 132 S HN 0.503 nan 8.310 nan 0.000 0.430 133 T N -1.143 113.330 114.554 -0.136 0.000 2.847 133 T HA 0.766 5.116 4.350 0.000 0.000 0.279 133 T C 0.948 175.454 174.700 -0.323 0.000 0.984 133 T CA -0.379 61.550 62.100 -0.285 0.000 0.988 133 T CB 1.373 69.999 68.868 -0.403 0.000 1.040 133 T HN 0.440 nan 8.240 nan 0.000 0.528 134 A N -0.196 122.325 122.820 -0.498 0.000 2.251 134 A HA 0.273 4.593 4.320 0.000 0.000 0.209 134 A C 0.307 177.756 177.584 -0.224 0.000 1.187 134 A CA -0.382 51.465 52.037 -0.318 0.000 0.823 134 A CB -0.914 17.938 19.000 -0.247 0.000 0.846 134 A HN 0.820 nan 8.150 nan 0.000 0.486 135 Y N -1.383 118.887 120.300 -0.050 0.000 2.411 135 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 135 Y C 0.376 176.245 175.900 -0.053 0.000 1.186 135 Y CA -0.661 57.420 58.100 -0.031 0.000 1.381 135 Y CB 0.439 38.862 38.460 -0.061 0.000 1.273 135 Y HN 0.084 nan 8.280 nan 0.000 0.546 136 C N 5.295 124.718 119.300 0.206 0.000 2.437 136 C HA 0.439 4.899 4.460 0.000 0.000 0.307 136 C C -0.004 175.081 174.990 0.158 0.000 1.093 136 C CA -1.132 57.964 59.018 0.131 0.000 1.463 136 C CB -1.357 26.522 27.740 0.233 0.000 1.926 136 C HN 0.631 nan 8.230 nan 0.000 0.420 137 I N 3.801 124.357 120.570 -0.024 0.000 2.352 137 I HA 0.167 4.337 4.170 0.000 0.000 0.290 137 I C 1.287 177.380 176.117 -0.040 0.000 1.036 137 I CA 0.168 61.456 61.300 -0.020 0.000 1.336 137 I CB 0.609 38.451 38.000 -0.263 0.000 1.407 137 I HN 0.668 nan 8.210 nan 0.000 0.497 138 N N 3.904 122.613 118.700 0.014 0.000 2.402 138 N HA -0.007 4.733 4.740 0.000 0.000 0.174 138 N C 0.041 175.509 175.510 -0.070 0.000 1.027 138 N CA 0.905 53.866 53.050 -0.149 0.000 0.891 138 N CB 0.620 38.883 38.487 -0.372 0.000 1.016 138 N HN 0.660 nan 8.380 nan 0.000 0.439 139 D N -0.720 119.699 120.400 0.032 0.000 2.665 139 D HA 0.352 4.992 4.640 0.000 0.000 0.287 139 D C -1.046 175.322 176.300 0.114 0.000 1.266 139 D CA -0.322 53.712 54.000 0.057 0.000 0.830 139 D CB 1.857 42.700 40.800 0.071 0.000 1.356 139 D HN 0.144 nan 8.370 nan 0.000 0.437 140 M N -0.720 118.930 119.600 0.083 0.000 2.732 140 M HA 0.641 5.121 4.480 0.000 0.000 0.272 140 M C -1.971 174.358 176.300 0.048 0.000 1.203 140 M CA -0.950 54.412 55.300 0.103 0.000 0.841 140 M CB 2.363 34.944 32.600 -0.033 0.000 1.685 140 M HN 0.096 nan 8.290 nan 0.000 0.492 141 V N 1.934 121.909 119.914 0.102 0.000 2.711 141 V HA 0.603 4.723 4.120 0.000 0.000 0.304 141 V C -1.775 174.414 176.094 0.159 0.000 1.097 141 V CA -0.381 61.997 62.300 0.130 0.000 0.906 141 V CB 2.081 34.043 31.823 0.231 0.000 1.015 141 V HN 0.779 nan 8.190 nan 0.000 0.427 142 F N 5.186 125.209 119.950 0.122 0.000 2.443 142 F HA 0.447 4.974 4.527 0.000 0.000 0.353 142 F C 0.820 176.612 175.800 -0.013 0.000 1.101 142 F CA -0.159 57.811 58.000 -0.050 0.000 1.226 142 F CB 0.826 39.622 39.000 -0.341 0.000 1.140 142 F HN 0.784 nan 8.300 nan 0.000 0.557 143 D N -0.408 120.098 120.400 0.177 0.000 2.506 143 D HA 0.162 4.803 4.640 0.000 0.000 0.272 143 D C 1.000 177.277 176.300 -0.040 0.000 1.214 143 D CA -0.292 53.807 54.000 0.165 0.000 1.067 143 D CB 0.138 41.082 40.800 0.240 0.000 1.117 143 D HN 0.354 nan 8.370 nan 0.000 0.578 144 S N -1.231 114.524 115.700 0.092 0.000 2.474 144 S HA -0.121 4.349 4.470 0.000 0.000 0.235 144 S C 1.244 175.908 174.600 0.107 0.000 0.997 144 S CA 0.480 58.774 58.200 0.156 0.000 0.949 144 S CB -0.451 62.858 63.200 0.182 0.000 0.766 144 S HN 0.482 nan 8.310 nan 0.000 0.517 145 K N 0.536 120.941 120.400 0.010 0.000 2.426 145 K HA 0.274 4.594 4.320 0.000 0.000 0.193 145 K C 1.344 177.911 176.600 -0.055 0.000 1.028 145 K CA 0.433 56.741 56.287 0.035 0.000 1.047 145 K CB 0.011 32.552 32.500 0.069 0.000 0.821 145 K HN 0.543 nan 8.250 nan 0.000 0.513 146 G N 0.879 109.413 108.800 -0.444 0.000 2.176 146 G HA2 -0.211 3.750 3.960 0.000 0.000 0.232 146 G HA3 -0.211 3.750 3.960 0.000 0.000 0.232 146 G C 0.388 175.303 174.900 0.026 0.000 0.986 146 G CA -0.267 44.504 45.100 -0.549 0.000 0.643 146 G HN 0.479 nan 8.290 nan 0.000 0.522 147 G N -0.125 108.723 108.800 0.080 0.000 2.562 147 G HA2 0.819 4.779 3.960 0.000 0.000 0.275 147 G HA3 0.819 4.779 3.960 0.000 0.000 0.275 147 G C -0.323 174.711 174.900 0.223 0.000 1.196 147 G CA -0.113 45.054 45.100 0.113 0.000 0.908 147 G HN 1.425 nan 8.290 nan 0.000 0.524 148 F N -2.222 117.578 119.950 -0.251 0.000 2.654 148 F HA 0.663 5.190 4.527 0.000 0.000 0.308 148 F C -1.883 173.770 175.800 -0.244 0.000 1.108 148 F CA -2.211 55.670 58.000 -0.199 0.000 0.957 148 F CB 1.156 39.905 39.000 -0.420 0.000 1.309 148 F HN 0.403 nan 8.300 nan 0.000 0.446 149 Y N 2.632 123.079 120.300 0.244 0.000 2.342 149 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 149 Y C -0.337 175.695 175.900 0.220 0.000 1.067 149 Y CA -0.983 57.201 58.100 0.140 0.000 1.128 149 Y CB 1.537 40.064 38.460 0.113 0.000 1.200 149 Y HN 0.665 nan 8.280 nan 0.000 0.464 150 F N -0.645 119.426 119.950 0.201 0.000 2.593 150 F HA 0.853 5.380 4.527 0.000 0.000 0.320 150 F C -0.573 175.299 175.800 0.121 0.000 1.060 150 F CA -1.223 56.869 58.000 0.153 0.000 0.940 150 F CB 1.402 40.481 39.000 0.131 0.000 1.268 150 F HN 0.367 nan 8.300 nan 0.000 0.475 151 T N -0.668 114.106 114.554 0.367 0.000 2.794 151 T HA 0.326 4.676 4.350 0.000 0.000 0.280 151 T C -1.108 173.817 174.700 0.375 0.000 0.987 151 T CA -0.636 61.616 62.100 0.253 0.000 0.993 151 T CB 1.316 70.302 68.868 0.197 0.000 0.939 151 T HN 0.700 nan 8.240 nan 0.000 0.449 152 D N 2.073 122.665 120.400 0.321 0.000 2.380 152 D HA 0.189 4.829 4.640 0.000 0.000 0.230 152 D C -1.005 175.486 176.300 0.318 0.000 1.154 152 D CA -1.022 53.194 54.000 0.360 0.000 0.859 152 D CB 0.094 41.132 40.800 0.396 0.000 1.045 152 D HN 0.508 nan 8.370 nan 0.000 0.495 153 F N 5.146 125.189 119.950 0.155 0.000 2.626 153 F HA 0.310 4.838 4.527 0.000 0.000 0.353 153 F C 0.039 175.917 175.800 0.130 0.000 1.230 153 F CA -0.235 57.837 58.000 0.120 0.000 1.298 153 F CB -0.355 38.712 39.000 0.113 0.000 1.670 153 F HN 0.175 nan 8.300 nan 0.000 0.633 154 R N 1.227 121.737 120.500 0.016 0.000 2.808 154 R HA 0.728 5.068 4.340 0.000 0.000 0.272 154 R C 0.087 176.341 176.300 -0.077 0.000 0.995 154 R CA -0.615 55.486 56.100 0.002 0.000 0.917 154 R CB 1.864 32.223 30.300 0.098 0.000 1.217 154 R HN 0.571 nan 8.270 nan 0.000 0.471 155 G N 0.612 109.374 108.800 -0.064 0.000 2.548 155 G HA2 -0.185 3.776 3.960 0.000 0.000 0.208 155 G HA3 -0.185 3.776 3.960 0.000 0.000 0.208 155 G C -1.504 173.359 174.900 -0.061 0.000 1.308 155 G CA -0.034 44.980 45.100 -0.143 0.000 0.924 155 G HN 0.761 nan 8.290 nan 0.000 0.540 156 Y N -3.679 116.591 120.300 -0.050 0.000 2.853 156 Y HA 0.668 5.218 4.550 0.000 0.000 0.326 156 Y C 1.661 177.552 175.900 -0.015 0.000 1.384 156 Y CA 0.531 58.604 58.100 -0.045 0.000 1.077 156 Y CB 0.084 38.528 38.460 -0.026 0.000 1.395 156 Y HN 1.817 nan 8.280 nan 0.000 0.451 157 S N 0.351 116.237 115.700 0.310 0.000 2.427 157 S HA -0.338 4.132 4.470 0.000 0.000 0.261 157 S C 1.382 176.058 174.600 0.126 0.000 1.091 157 S CA 2.846 61.165 58.200 0.198 0.000 1.251 157 S CB -1.905 61.416 63.200 0.201 0.000 1.160 157 S HN 1.382 nan 8.310 nan 0.000 0.436 158 T N -1.975 112.688 114.554 0.180 0.000 3.186 158 T HA 0.373 4.723 4.350 0.000 0.000 0.257 158 T C 0.117 174.751 174.700 -0.111 0.000 1.029 158 T CA -0.028 62.111 62.100 0.065 0.000 0.916 158 T CB -0.561 68.386 68.868 0.133 0.000 1.041 158 T HN 0.424 nan 8.240 nan 0.000 0.562 159 N N 2.531 120.997 118.700 -0.389 0.000 2.791 159 N HA 0.308 5.048 4.740 0.000 0.000 0.265 159 N C -2.976 172.318 175.510 -0.359 0.000 1.580 159 N CA -2.082 50.636 53.050 -0.553 0.000 0.809 159 N CB 1.400 39.093 38.487 -1.324 0.000 1.178 159 N HN 0.065 nan 8.380 nan 0.000 0.499 160 P HA 0.083 nan 4.420 nan 0.000 0.235 160 P C 0.555 177.810 177.300 -0.076 0.000 1.765 160 P CA -0.007 63.031 63.100 -0.104 0.000 1.034 160 P CB 0.038 31.704 31.700 -0.055 0.000 1.984 161 L N 0.102 121.275 121.223 -0.084 0.000 2.313 161 L HA 0.090 4.431 4.340 0.000 0.000 0.214 161 L C 1.772 178.669 176.870 0.046 0.000 1.119 161 L CA 0.450 55.279 54.840 -0.019 0.000 0.809 161 L CB -0.530 41.516 42.059 -0.023 0.000 0.933 161 L HN 0.256 nan 8.230 nan 0.000 0.449 162 G N -0.639 108.174 108.800 0.022 0.000 2.611 162 G HA2 0.493 4.453 3.960 0.000 0.000 0.273 162 G HA3 0.493 4.453 3.960 0.000 0.000 0.273 162 G C -0.088 174.844 174.900 0.054 0.000 1.305 162 G CA 0.424 45.567 45.100 0.073 0.000 1.010 162 G HN 0.304 nan 8.290 nan 0.000 0.509 163 G N -2.958 105.877 108.800 0.057 0.000 2.321 163 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 163 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 163 G C -1.940 172.865 174.900 -0.159 0.000 1.287 163 G CA -0.107 44.931 45.100 -0.105 0.000 0.846 163 G HN 1.147 nan 8.290 nan 0.000 0.508 164 V N 0.177 119.832 119.914 -0.431 0.000 2.656 164 V HA 0.770 4.890 4.120 0.000 0.000 0.307 164 V C -1.252 174.393 176.094 -0.747 0.000 1.051 164 V CA -0.685 61.375 62.300 -0.399 0.000 0.893 164 V CB 1.416 33.095 31.823 -0.240 0.000 0.999 164 V HN 0.691 nan 8.190 nan 0.000 0.426 165 Y N 2.439 122.334 120.300 -0.675 0.000 2.576 165 Y HA 0.650 5.200 4.550 0.000 0.000 0.346 165 Y C -0.830 174.758 175.900 -0.520 0.000 1.018 165 Y CA -1.072 56.617 58.100 -0.687 0.000 1.050 165 Y CB 1.901 39.684 38.460 -1.128 0.000 1.280 165 Y HN 0.633 nan 8.280 nan 0.000 0.474 166 Y N 1.063 121.171 120.300 -0.320 0.000 2.364 166 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 166 Y C -1.424 174.231 175.900 -0.409 0.000 0.975 166 Y CA -1.421 56.385 58.100 -0.490 0.000 1.089 166 Y CB 1.258 39.408 38.460 -0.516 0.000 1.192 166 Y HN 0.393 nan 8.280 nan 0.000 0.454 167 V N 6.394 125.511 119.914 -1.328 0.000 2.398 167 V HA 0.328 4.448 4.120 0.000 0.000 0.286 167 V C -0.166 175.214 176.094 -1.191 0.000 1.026 167 V CA -0.764 60.901 62.300 -1.059 0.000 0.868 167 V CB 1.311 32.363 31.823 -1.284 0.000 0.982 167 V HN 0.941 nan 8.190 nan 0.000 0.443 168 S N 5.260 120.596 115.700 -0.607 0.000 2.576 168 S HA 0.163 4.633 4.470 0.000 0.000 0.272 168 S C -1.703 172.855 174.600 -0.070 0.000 1.352 168 S CA -0.637 57.384 58.200 -0.298 0.000 1.021 168 S CB 0.494 63.657 63.200 -0.062 0.000 0.887 168 S HN 0.558 nan 8.310 nan 0.000 0.542 169 P HA -0.158 nan 4.420 nan 0.000 0.217 169 P C 0.756 177.928 177.300 -0.213 0.000 1.151 169 P CA 1.685 64.786 63.100 0.003 0.000 0.849 169 P CB -0.170 31.537 31.700 0.011 0.000 0.787 170 D N -1.827 118.484 120.400 -0.149 0.000 2.328 170 D HA -0.087 4.554 4.640 0.000 0.000 0.226 170 D C 0.539 176.778 176.300 -0.102 0.000 1.066 170 D CA -0.300 53.564 54.000 -0.227 0.000 0.861 170 D CB -1.416 39.335 40.800 -0.082 0.000 0.912 170 D HN 0.279 nan 8.370 nan 0.000 0.521 171 F N -0.783 119.205 119.950 0.064 0.000 2.973 171 F HA -0.330 4.197 4.527 0.000 0.000 0.299 171 F C 1.466 177.285 175.800 0.031 0.000 0.737 171 F CA 0.138 58.181 58.000 0.070 0.000 1.151 171 F CB -1.308 37.802 39.000 0.184 0.000 1.440 171 F HN 0.137 nan 8.300 nan 0.000 0.367 172 R N -0.369 120.227 120.500 0.161 0.000 2.254 172 R HA 0.114 4.455 4.340 0.000 0.000 0.195 172 R C 0.359 176.698 176.300 0.064 0.000 0.957 172 R CA 1.058 57.218 56.100 0.100 0.000 1.024 172 R CB 0.390 30.729 30.300 0.064 0.000 0.952 172 R HN 0.048 nan 8.270 nan 0.000 0.484 173 T N 0.612 115.189 114.554 0.037 0.000 2.861 173 T HA 0.415 4.765 4.350 0.000 0.000 0.287 173 T C -0.873 173.810 174.700 -0.028 0.000 1.003 173 T CA -0.463 61.646 62.100 0.016 0.000 0.977 173 T CB 2.892 71.770 68.868 0.018 0.000 0.996 173 T HN -0.274 nan 8.240 nan 0.000 0.448 174 V N 3.339 123.262 119.914 0.014 0.000 2.444 174 V HA 0.576 4.696 4.120 0.000 0.000 0.294 174 V C -0.190 175.949 176.094 0.075 0.000 1.022 174 V CA -0.593 61.718 62.300 0.018 0.000 0.850 174 V CB 1.949 33.826 31.823 0.089 0.000 0.992 174 V HN 1.028 nan 8.190 nan 0.000 0.426 175 T N 7.234 121.830 114.554 0.070 0.000 2.841 175 T HA 0.502 4.852 4.350 0.000 0.000 0.283 175 T C -2.842 171.904 174.700 0.078 0.000 1.000 175 T CA -1.491 60.666 62.100 0.095 0.000 0.977 175 T CB 2.186 71.106 68.868 0.087 0.000 0.979 175 T HN 0.337 nan 8.240 nan 0.000 0.446 176 P HA 0.298 nan 4.420 nan 0.000 0.276 176 P C 0.278 177.435 177.300 -0.238 0.000 1.235 176 P CA -0.447 62.504 63.100 -0.248 0.000 0.772 176 P CB 0.633 32.245 31.700 -0.147 0.000 0.871 177 I N 3.004 123.367 120.570 -0.345 0.000 2.685 177 I HA 0.263 4.434 4.170 0.000 0.000 0.251 177 I C 1.085 177.062 176.117 -0.234 0.000 1.102 177 I CA 0.766 61.943 61.300 -0.205 0.000 1.442 177 I CB -0.239 37.682 38.000 -0.131 0.000 1.194 177 I HN 0.315 nan 8.210 nan 0.000 0.448 178 I N 0.118 120.497 120.570 -0.318 0.000 2.680 178 I HA 0.242 4.413 4.170 0.000 0.000 0.291 178 I C -1.131 174.802 176.117 -0.307 0.000 1.244 178 I CA -0.357 60.788 61.300 -0.259 0.000 1.042 178 I CB 2.117 39.986 38.000 -0.218 0.000 1.277 178 I HN 0.113 nan 8.210 nan 0.000 0.423 179 Q N 4.193 123.863 119.800 -0.217 0.000 2.852 179 Q HA 0.525 4.865 4.340 0.000 0.000 0.262 179 Q C -0.491 175.446 176.000 -0.106 0.000 1.051 179 Q CA -0.978 54.723 55.803 -0.169 0.000 0.894 179 Q CB 1.041 29.709 28.738 -0.118 0.000 1.381 179 Q HN 0.674 nan 8.270 nan 0.000 0.501 180 N N 0.249 118.912 118.700 -0.061 0.000 2.746 180 N HA -0.168 4.572 4.740 0.000 0.000 0.250 180 N C -1.468 174.011 175.510 -0.052 0.000 1.055 180 N CA 0.834 53.859 53.050 -0.043 0.000 0.699 180 N CB -1.173 37.297 38.487 -0.028 0.000 0.919 180 N HN 0.438 nan 8.380 nan 0.000 0.548 181 I N 0.384 120.911 120.570 -0.071 0.000 2.406 181 I HA 0.122 4.292 4.170 0.000 0.000 0.290 181 I C 0.378 176.463 176.117 -0.054 0.000 0.999 181 I CA -0.588 60.660 61.300 -0.085 0.000 1.124 181 I CB 1.735 39.629 38.000 -0.175 0.000 1.289 181 I HN -0.080 nan 8.210 nan 0.000 0.441 182 S N 5.316 120.999 115.700 -0.028 0.000 3.517 182 S HA 0.174 4.644 4.470 0.000 0.000 0.284 182 S C -0.095 174.464 174.600 -0.068 0.000 1.260 182 S CA -0.321 57.853 58.200 -0.044 0.000 0.975 182 S CB -0.453 62.746 63.200 -0.001 0.000 1.540 182 S HN 0.501 nan 8.310 nan 0.000 0.506 183 V N 0.610 120.455 119.914 -0.116 0.000 4.959 183 V HA -0.217 3.903 4.120 0.000 0.000 0.370 183 V C 0.606 176.655 176.094 -0.076 0.000 0.656 183 V CA 0.281 62.445 62.300 -0.226 0.000 1.480 183 V CB -2.418 29.152 31.823 -0.420 0.000 1.789 183 V HN 0.895 nan 8.190 nan 0.000 0.474 184 A N 3.274 126.114 122.820 0.033 0.000 2.450 184 A HA 0.687 5.007 4.320 0.000 0.000 0.255 184 A C 0.845 178.599 177.584 0.284 0.000 1.096 184 A CA 0.716 52.812 52.037 0.099 0.000 0.778 184 A CB 0.734 19.769 19.000 0.058 0.000 1.031 184 A HN 0.838 nan 8.150 nan 0.000 0.494 185 N N 1.885 120.728 118.700 0.238 0.000 3.251 185 N HA 0.148 4.888 4.740 0.000 0.000 0.227 185 N C 0.891 176.471 175.510 0.116 0.000 1.084 185 N CA 0.926 54.134 53.050 0.264 0.000 1.167 185 N CB -0.033 38.616 38.487 0.270 0.000 1.548 185 N HN 0.723 nan 8.380 nan 0.000 0.592 186 G N 1.100 109.945 108.800 0.075 0.000 2.503 186 G HA2 0.523 4.483 3.960 0.000 0.000 0.257 186 G HA3 0.523 4.483 3.960 0.000 0.000 0.257 186 G C -0.643 174.308 174.900 0.085 0.000 1.214 186 G CA -0.187 44.938 45.100 0.042 0.000 0.839 186 G HN 0.409 nan 8.290 nan 0.000 0.559 187 I N -0.094 120.532 120.570 0.094 0.000 2.842 187 I HA 0.646 4.816 4.170 0.000 0.000 0.297 187 I C -0.943 175.266 176.117 0.153 0.000 1.380 187 I CA -0.734 60.641 61.300 0.124 0.000 1.018 187 I CB 2.058 40.127 38.000 0.116 0.000 1.311 187 I HN 0.896 nan 8.210 nan 0.000 0.439 188 A N 6.720 129.653 122.820 0.189 0.000 2.605 188 A HA 0.699 5.019 4.320 0.000 0.000 0.294 188 A C -2.276 175.446 177.584 0.230 0.000 1.062 188 A CA -0.500 51.673 52.037 0.227 0.000 0.682 188 A CB 1.586 20.730 19.000 0.239 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.979 123.317 121.223 0.192 0.000 2.317 189 L HA 0.536 4.876 4.340 0.000 0.000 0.281 189 L C 1.068 178.020 176.870 0.136 0.000 1.024 189 L CA -0.629 54.275 54.840 0.107 0.000 0.810 189 L CB 2.114 44.233 42.059 0.101 0.000 1.240 189 L HN 1.002 nan 8.230 nan 0.000 0.427 190 S N -0.414 115.342 115.700 0.095 0.000 2.596 190 S HA 0.012 4.482 4.470 0.000 0.000 0.260 190 S C 1.328 175.903 174.600 -0.043 0.000 1.336 190 S CA -0.029 58.223 58.200 0.087 0.000 0.993 190 S CB 1.020 64.261 63.200 0.068 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.478 112.997 114.554 -0.132 0.000 2.803 191 T HA -0.190 4.160 4.350 0.000 0.000 0.269 191 T C 0.942 175.633 174.700 -0.016 0.000 1.052 191 T CA 1.491 63.465 62.100 -0.211 0.000 1.136 191 T CB -0.882 67.894 68.868 -0.152 0.000 0.864 191 T HN 0.834 nan 8.240 nan 0.000 0.467 192 D N 0.980 121.381 120.400 0.001 0.000 2.340 192 D HA 0.066 4.707 4.640 0.000 0.000 0.217 192 D C 0.605 176.914 176.300 0.015 0.000 1.081 192 D CA -0.062 53.951 54.000 0.022 0.000 0.842 192 D CB -0.665 40.142 40.800 0.011 0.000 0.934 192 D HN 0.650 nan 8.370 nan 0.000 0.511 193 E N -0.523 119.682 120.200 0.010 0.000 3.170 193 E HA -0.285 4.065 4.350 0.000 0.000 0.284 193 E C 0.759 177.324 176.600 -0.060 0.000 0.967 193 E CA 0.819 57.218 56.400 -0.003 0.000 0.919 193 E CB -1.133 28.595 29.700 0.046 0.000 1.469 193 E HN 0.421 nan 8.360 nan 0.000 0.444 194 K N 0.116 120.474 120.400 -0.072 0.000 2.365 194 K HA 0.094 4.414 4.320 0.000 0.000 0.197 194 K C 0.485 176.982 176.600 -0.172 0.000 1.042 194 K CA 0.661 56.887 56.287 -0.103 0.000 0.987 194 K CB 0.765 33.218 32.500 -0.077 0.000 0.779 194 K HN -0.083 nan 8.250 nan 0.000 0.484 195 V N 1.823 121.613 119.914 -0.207 0.000 2.604 195 V HA 0.302 4.422 4.120 0.000 0.000 0.305 195 V C -1.132 174.717 176.094 -0.408 0.000 1.043 195 V CA -1.054 61.029 62.300 -0.362 0.000 0.888 195 V CB 1.898 33.440 31.823 -0.468 0.000 0.995 195 V HN -0.004 nan 8.190 nan 0.000 0.429 196 L N 4.581 125.510 121.223 -0.489 0.000 2.325 196 L HA 0.669 5.009 4.340 0.000 0.000 0.281 196 L C -1.298 175.341 176.870 -0.385 0.000 1.004 196 L CA -0.128 54.467 54.840 -0.408 0.000 0.823 196 L CB 1.346 43.116 42.059 -0.481 0.000 1.236 196 L HN 0.651 nan 8.230 nan 0.000 0.415 197 W N 4.926 126.165 121.300 -0.102 0.000 2.438 197 W HA 0.733 5.393 4.660 0.000 0.000 0.324 197 W C -0.726 175.770 176.519 -0.038 0.000 1.119 197 W CA -0.591 56.720 57.345 -0.058 0.000 1.221 197 W CB 1.705 31.145 29.460 -0.033 0.000 1.253 197 W HN 0.248 nan 8.180 nan 0.000 0.555 198 V N 2.020 122.079 119.914 0.242 0.000 2.733 198 V HA 0.489 4.609 4.120 0.000 0.000 0.306 198 V C -0.198 176.024 176.094 0.214 0.000 1.084 198 V CA -1.117 61.271 62.300 0.148 0.000 0.905 198 V CB 1.790 33.613 31.823 -0.001 0.000 1.010 198 V HN 0.541 nan 8.190 nan 0.000 0.424 199 T N 0.156 114.810 114.554 0.166 0.000 2.794 199 T HA 0.646 4.996 4.350 0.000 0.000 0.280 199 T C -0.511 174.279 174.700 0.150 0.000 0.987 199 T CA -0.598 61.611 62.100 0.183 0.000 0.993 199 T CB 1.855 70.771 68.868 0.079 0.000 0.939 199 T HN 0.804 nan 8.240 nan 0.000 0.449 200 E N 2.809 123.126 120.200 0.196 0.000 2.070 200 E HA 0.265 4.615 4.350 0.000 0.000 0.261 200 E C 0.629 177.285 176.600 0.094 0.000 0.926 200 E CA -0.583 55.900 56.400 0.138 0.000 0.760 200 E CB 0.486 30.321 29.700 0.225 0.000 1.133 200 E HN 0.768 nan 8.360 nan 0.000 0.420 201 T N 1.864 116.450 114.554 0.053 0.000 2.607 201 T HA -0.231 4.119 4.350 0.000 0.000 0.267 201 T C 1.816 176.536 174.700 0.034 0.000 1.049 201 T CA 2.241 64.358 62.100 0.029 0.000 1.162 201 T CB -0.413 68.479 68.868 0.039 0.000 0.863 201 T HN 0.683 nan 8.240 nan 0.000 0.424 202 T N -0.223 114.343 114.554 0.020 0.000 3.113 202 T HA 0.336 4.687 4.350 0.000 0.000 0.263 202 T C 1.642 176.396 174.700 0.090 0.000 1.143 202 T CA 0.739 62.872 62.100 0.054 0.000 1.090 202 T CB -0.207 68.692 68.868 0.051 0.000 0.922 202 T HN 0.358 nan 8.240 nan 0.000 0.521 203 A N 0.856 123.734 122.820 0.097 0.000 2.431 203 A HA 0.397 4.717 4.320 0.000 0.000 0.239 203 A C 0.824 178.498 177.584 0.150 0.000 1.230 203 A CA -0.278 51.832 52.037 0.121 0.000 0.928 203 A CB -0.153 18.916 19.000 0.115 0.000 1.006 203 A HN 0.371 nan 8.150 nan 0.000 0.520 204 N N 0.327 119.120 118.700 0.155 0.000 2.714 204 N HA -0.133 4.607 4.740 0.000 0.000 0.253 204 N C -0.605 175.095 175.510 0.317 0.000 1.024 204 N CA 0.936 54.128 53.050 0.237 0.000 0.726 204 N CB -0.841 37.792 38.487 0.243 0.000 0.908 204 N HN 0.701 nan 8.380 nan 0.000 0.542 205 R N -0.163 120.488 120.500 0.251 0.000 2.795 205 R HA 0.589 4.929 4.340 0.000 0.000 0.275 205 R C -0.558 175.858 176.300 0.193 0.000 0.981 205 R CA -0.984 55.120 56.100 0.007 0.000 0.917 205 R CB 1.655 31.766 30.300 -0.315 0.000 1.202 205 R HN 0.082 nan 8.270 nan 0.000 0.469 206 L N 2.132 123.315 121.223 -0.067 0.000 2.313 206 L HA 0.388 4.728 4.340 0.000 0.000 0.283 206 L C -0.865 175.912 176.870 -0.154 0.000 1.013 206 L CA -0.180 54.689 54.840 0.049 0.000 0.816 206 L CB 1.067 42.997 42.059 -0.214 0.000 1.236 206 L HN 0.530 nan 8.230 nan 0.000 0.419 207 H N 4.685 123.767 119.070 0.020 0.000 2.457 207 H HA 0.456 5.012 4.556 0.000 0.000 0.335 207 H C -0.770 174.522 175.328 -0.060 0.000 1.115 207 H CA -0.697 55.324 56.048 -0.045 0.000 1.219 207 H CB 1.971 31.699 29.762 -0.056 0.000 1.471 207 H HN 0.516 nan 8.280 nan 0.000 0.491 208 R N 3.572 124.008 120.500 -0.106 0.000 2.451 208 R HA 0.390 4.730 4.340 0.000 0.000 0.307 208 R C -1.338 174.767 176.300 -0.324 0.000 0.965 208 R CA -0.559 55.292 56.100 -0.415 0.000 0.865 208 R CB 0.550 30.545 30.300 -0.509 0.000 1.174 208 R HN 0.546 nan 8.270 nan 0.000 0.455 209 I N 4.019 124.365 120.570 -0.373 0.000 2.382 209 I HA 0.363 4.533 4.170 0.000 0.000 0.285 209 I C 0.024 175.961 176.117 -0.301 0.000 1.007 209 I CA -0.775 60.361 61.300 -0.274 0.000 1.142 209 I CB 1.952 39.812 38.000 -0.233 0.000 1.289 209 I HN 0.630 nan 8.210 nan 0.000 0.453 210 A N 8.105 130.782 122.820 -0.237 0.000 2.354 210 A HA 0.683 5.003 4.320 0.000 0.000 0.281 210 A C -0.328 177.151 177.584 -0.175 0.000 1.174 210 A CA -0.139 51.775 52.037 -0.205 0.000 0.828 210 A CB 0.194 19.102 19.000 -0.153 0.000 1.099 210 A HN 0.710 nan 8.150 nan 0.000 0.516 211 L N 2.053 123.171 121.223 -0.175 0.000 2.334 211 L HA 0.430 4.771 4.340 0.000 0.000 0.270 211 L C 0.471 177.271 176.870 -0.117 0.000 1.018 211 L CA -0.935 53.815 54.840 -0.151 0.000 0.811 211 L CB 1.116 43.075 42.059 -0.167 0.000 1.271 211 L HN 0.629 nan 8.230 nan 0.000 0.443 212 E N 0.399 120.537 120.200 -0.105 0.000 2.369 212 E HA 0.016 4.366 4.350 0.000 0.000 0.255 212 E C -0.065 176.489 176.600 -0.076 0.000 1.172 212 E CA -0.216 56.133 56.400 -0.084 0.000 0.932 212 E CB 0.733 30.385 29.700 -0.080 0.000 1.040 212 E HN 0.494 nan 8.360 nan 0.000 0.454 213 D N 0.601 120.966 120.400 -0.058 0.000 2.265 213 D HA -0.163 4.477 4.640 0.000 0.000 0.208 213 D C 1.083 177.351 176.300 -0.053 0.000 0.977 213 D CA 1.062 55.034 54.000 -0.047 0.000 0.871 213 D CB -0.038 40.743 40.800 -0.031 0.000 0.925 213 D HN 0.412 nan 8.370 nan 0.000 0.485 214 D N -0.865 119.498 120.400 -0.062 0.000 2.371 214 D HA -0.014 4.626 4.640 0.000 0.000 0.221 214 D C 1.714 177.940 176.300 -0.122 0.000 0.986 214 D CA 1.012 54.971 54.000 -0.069 0.000 0.899 214 D CB -0.528 40.238 40.800 -0.056 0.000 0.902 214 D HN 0.204 nan 8.370 nan 0.000 0.530 215 G N -0.200 108.521 108.800 -0.132 0.000 2.189 215 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 215 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 215 G C 1.008 175.779 174.900 -0.214 0.000 0.975 215 G CA 1.431 46.419 45.100 -0.186 0.000 0.644 215 G HN 1.049 nan 8.290 nan 0.000 0.537 216 V N -4.156 115.661 119.914 -0.161 0.000 3.497 216 V HA 0.464 4.584 4.120 0.000 0.000 0.272 216 V C 0.841 176.885 176.094 -0.083 0.000 1.474 216 V CA 1.051 63.287 62.300 -0.107 0.000 1.025 216 V CB 0.527 32.307 31.823 -0.071 0.000 0.820 216 V HN 0.257 nan 8.190 nan 0.000 0.437 217 T N 3.213 117.713 114.554 -0.089 0.000 2.771 217 T HA 0.624 4.974 4.350 0.000 0.000 0.291 217 T C -0.051 174.583 174.700 -0.109 0.000 0.954 217 T CA 0.046 62.092 62.100 -0.091 0.000 1.045 217 T CB 1.474 70.293 68.868 -0.082 0.000 0.917 217 T HN 0.247 nan 8.240 nan 0.000 0.484 218 I N 3.535 124.033 120.570 -0.119 0.000 2.416 218 I HA 0.115 4.285 4.170 0.000 0.000 0.288 218 I C 1.114 177.143 176.117 -0.147 0.000 1.051 218 I CA -0.543 60.677 61.300 -0.134 0.000 1.375 218 I CB 0.758 38.679 38.000 -0.133 0.000 1.407 218 I HN 0.522 nan 8.210 nan 0.000 0.516 219 Q N 6.919 126.633 119.800 -0.143 0.000 2.479 219 Q HA 0.083 4.423 4.340 0.000 0.000 0.267 219 Q C -2.166 173.704 176.000 -0.216 0.000 1.071 219 Q CA -1.426 54.287 55.803 -0.151 0.000 0.935 219 Q CB -0.100 28.569 28.738 -0.115 0.000 1.295 219 Q HN 0.343 nan 8.270 nan 0.000 0.476 220 P HA -0.135 nan 4.420 nan 0.000 0.258 220 P C -0.978 175.976 177.300 -0.576 0.000 1.172 220 P CA 0.554 63.250 63.100 -0.674 0.000 0.762 220 P CB -0.007 31.314 31.700 -0.632 0.000 0.764 221 F N 1.302 121.226 119.950 -0.044 0.000 3.100 221 F HA -0.208 4.319 4.527 0.000 0.000 0.283 221 F C 1.552 177.318 175.800 -0.058 0.000 0.900 221 F CA 0.973 58.946 58.000 -0.044 0.000 1.010 221 F CB -2.612 36.367 39.000 -0.036 0.000 1.029 221 F HN 0.462 nan 8.300 nan 0.000 0.637 222 G N -0.541 108.243 108.800 -0.026 0.000 2.880 222 G HA2 0.381 4.341 3.960 0.000 0.000 0.209 222 G HA3 0.381 4.341 3.960 0.000 0.000 0.209 222 G C 0.594 175.447 174.900 -0.078 0.000 1.157 222 G CA 0.430 45.496 45.100 -0.056 0.000 0.779 222 G HN 0.796 nan 8.290 nan 0.000 0.539 223 A N 1.070 123.858 122.820 -0.053 0.000 2.253 223 A HA 0.686 5.006 4.320 0.000 0.000 0.316 223 A C 0.365 177.932 177.584 -0.028 0.000 1.327 223 A CA -0.025 51.979 52.037 -0.055 0.000 0.917 223 A CB 0.425 19.400 19.000 -0.041 0.000 1.162 223 A HN 0.391 nan 8.150 nan 0.000 0.535 224 T N -0.890 113.626 114.554 -0.063 0.000 2.888 224 T HA 0.711 5.061 4.350 0.000 0.000 0.288 224 T C -0.569 174.039 174.700 -0.153 0.000 1.063 224 T CA -0.712 61.342 62.100 -0.077 0.000 1.010 224 T CB 1.132 69.957 68.868 -0.073 0.000 1.214 224 T HN 0.293 nan 8.240 nan 0.000 0.533 225 I N 2.964 123.423 120.570 -0.186 0.000 2.555 225 I HA 0.300 4.470 4.170 0.000 0.000 0.275 225 I C -1.547 174.434 176.117 -0.226 0.000 1.082 225 I CA -2.668 58.435 61.300 -0.328 0.000 1.167 225 I CB 0.734 38.467 38.000 -0.444 0.000 1.312 225 I HN 0.614 nan 8.210 nan 0.000 0.493 226 P HA -0.072 nan 4.420 nan 0.000 0.229 226 P C -0.239 177.000 177.300 -0.102 0.000 1.160 226 P CA 0.903 63.915 63.100 -0.146 0.000 0.777 226 P CB 0.577 32.205 31.700 -0.120 0.000 0.814 227 Y N -0.865 119.204 120.300 -0.386 0.000 2.482 227 Y HA 0.420 4.971 4.550 0.000 0.000 0.334 227 Y C -1.375 174.208 175.900 -0.528 0.000 1.091 227 Y CA -1.328 56.526 58.100 -0.409 0.000 1.027 227 Y CB 1.219 39.323 38.460 -0.593 0.000 1.306 227 Y HN -0.308 nan 8.280 nan 0.000 0.446 228 Y N 5.826 125.666 120.300 -0.767 0.000 2.342 228 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 228 Y C -0.518 175.030 175.900 -0.586 0.000 0.965 228 Y CA -0.674 57.143 58.100 -0.471 0.000 1.159 228 Y CB 0.541 38.816 38.460 -0.307 0.000 1.157 228 Y HN 0.463 nan 8.280 nan 0.000 0.486 229 F N 0.861 120.804 119.950 -0.010 0.000 2.373 229 F HA 0.461 4.988 4.527 0.000 0.000 0.302 229 F C 0.943 176.797 175.800 0.091 0.000 1.247 229 F CA 0.044 58.129 58.000 0.141 0.000 1.169 229 F CB 0.740 39.869 39.000 0.215 0.000 1.309 229 F HN 0.245 nan 8.300 nan 0.000 0.537 230 T N -0.758 114.009 114.554 0.356 0.000 2.868 230 T HA 0.596 4.946 4.350 0.000 0.000 0.306 230 T C -0.723 174.089 174.700 0.186 0.000 1.224 230 T CA 0.079 62.304 62.100 0.209 0.000 1.012 230 T CB 1.137 70.089 68.868 0.140 0.000 1.221 230 T HN 1.319 nan 8.240 nan 0.000 0.499 231 G N 1.951 110.839 108.800 0.146 0.000 2.690 231 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 231 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 231 G C -1.056 173.934 174.900 0.150 0.000 1.277 231 G CA -0.209 44.972 45.100 0.135 0.000 0.799 231 G HN 1.193 nan 8.290 nan 0.000 0.613 232 H N 0.542 119.641 119.070 0.049 0.000 2.548 232 H HA 0.591 5.147 4.556 0.000 0.000 0.331 232 H C 1.428 176.773 175.328 0.029 0.000 1.093 232 H CA 0.445 56.520 56.048 0.045 0.000 1.367 232 H CB 0.996 30.775 29.762 0.028 0.000 1.455 232 H HN 0.567 nan 8.280 nan 0.000 0.519 233 E N 2.676 122.637 120.200 -0.399 0.000 2.079 233 E HA 0.240 4.590 4.350 0.000 0.000 0.191 233 E C 0.444 176.977 176.600 -0.111 0.000 0.961 233 E CA 0.503 56.563 56.400 -0.566 0.000 0.823 233 E CB 0.527 29.957 29.700 -0.449 0.000 0.789 233 E HN 0.803 nan 8.360 nan 0.000 0.459 234 G N 0.882 109.657 108.800 -0.042 0.000 2.315 234 G HA2 0.090 4.050 3.960 0.000 0.000 0.294 234 G HA3 0.090 4.050 3.960 0.000 0.000 0.294 234 G C -3.037 171.796 174.900 -0.111 0.000 1.300 234 G CA -1.047 44.024 45.100 -0.047 0.000 0.843 234 G HN -0.207 nan 8.290 nan 0.000 0.527 235 P HA 0.198 nan 4.420 nan 0.000 0.265 235 P C -0.830 176.391 177.300 -0.130 0.000 1.193 235 P CA 0.585 63.441 63.100 -0.407 0.000 0.765 235 P CB 1.851 33.116 31.700 -0.726 0.000 0.823 236 D N 0.976 121.323 120.400 -0.088 0.000 2.723 236 D HA 0.198 4.838 4.640 0.000 0.000 0.205 236 D C -0.006 176.252 176.300 -0.069 0.000 1.295 236 D CA -0.386 53.593 54.000 -0.035 0.000 1.112 236 D CB 0.559 41.363 40.800 0.007 0.000 1.193 236 D HN 0.201 nan 8.370 nan 0.000 0.610 237 S N -0.862 114.760 115.700 -0.129 0.000 2.580 237 S HA 0.403 4.873 4.470 0.000 0.000 0.266 237 S C 0.359 174.818 174.600 -0.235 0.000 1.354 237 S CA -0.253 57.778 58.200 -0.282 0.000 1.008 237 S CB 0.229 62.987 63.200 -0.735 0.000 0.898 237 S HN 0.598 nan 8.310 nan 0.000 0.555 238 C N -0.347 118.826 119.300 -0.210 0.000 3.318 238 C HA 0.940 5.400 4.460 0.000 0.000 0.322 238 C C -0.393 174.620 174.990 0.038 0.000 1.398 238 C CA -1.222 57.769 59.018 -0.045 0.000 1.339 238 C CB 0.248 28.001 27.740 0.021 0.000 1.668 238 C HN 1.227 nan 8.230 nan 0.000 0.462 239 C N 0.823 120.215 119.300 0.154 0.000 3.321 239 C HA 0.912 5.372 4.460 0.000 0.000 0.329 239 C C -0.588 174.603 174.990 0.335 0.000 1.394 239 C CA -0.607 58.559 59.018 0.247 0.000 1.291 239 C CB 0.549 28.457 27.740 0.280 0.000 1.606 239 C HN 1.455 nan 8.230 nan 0.000 0.463 240 I N -0.234 120.547 120.570 0.352 0.000 3.133 240 I HA 0.943 5.113 4.170 0.000 0.000 0.311 240 I C -0.784 175.564 176.117 0.385 0.000 1.072 240 I CA -0.428 61.089 61.300 0.362 0.000 1.015 240 I CB 1.908 40.025 38.000 0.196 0.000 1.233 240 I HN 0.891 nan 8.210 nan 0.000 0.473 241 D N 0.232 120.823 120.400 0.318 0.000 2.525 241 D HA 0.282 4.922 4.640 0.000 0.000 0.249 241 D C 0.710 177.038 176.300 0.047 0.000 1.072 241 D CA -0.317 53.693 54.000 0.016 0.000 1.067 241 D CB 1.120 41.916 40.800 -0.008 0.000 1.282 241 D HN 0.612 nan 8.370 nan 0.000 0.587 242 S N -1.419 114.266 115.700 -0.025 0.000 2.507 242 S HA -0.120 4.350 4.470 0.000 0.000 0.235 242 S C 0.456 175.092 174.600 0.061 0.000 0.988 242 S CA 0.623 58.853 58.200 0.049 0.000 0.944 242 S CB -0.353 62.853 63.200 0.011 0.000 0.762 242 S HN 0.437 nan 8.310 nan 0.000 0.526 243 D N 1.098 121.548 120.400 0.085 0.000 2.363 243 D HA 0.176 4.816 4.640 0.000 0.000 0.214 243 D C -0.086 176.263 176.300 0.080 0.000 1.093 243 D CA 0.055 54.112 54.000 0.094 0.000 0.837 243 D CB -0.042 40.862 40.800 0.172 0.000 0.948 243 D HN 0.199 nan 8.370 nan 0.000 0.507 244 D N 0.509 120.957 120.400 0.081 0.000 3.068 244 D HA -0.146 4.495 4.640 0.000 0.000 0.218 244 D C -0.282 176.069 176.300 0.086 0.000 1.145 244 D CA 0.484 54.539 54.000 0.092 0.000 0.896 244 D CB -0.933 39.926 40.800 0.100 0.000 1.105 244 D HN 0.289 nan 8.370 nan 0.000 0.423 245 N N 0.510 119.258 118.700 0.079 0.000 2.513 245 N HA 0.386 5.126 4.740 0.000 0.000 0.274 245 N C 0.067 175.532 175.510 -0.074 0.000 1.189 245 N CA -0.214 52.808 53.050 -0.047 0.000 0.975 245 N CB 1.236 39.665 38.487 -0.096 0.000 1.157 245 N HN 0.172 nan 8.380 nan 0.000 0.465 246 L N 2.201 123.252 121.223 -0.286 0.000 2.313 246 L HA 0.396 4.736 4.340 0.000 0.000 0.283 246 L C -1.486 175.268 176.870 -0.194 0.000 1.013 246 L CA -0.566 54.113 54.840 -0.269 0.000 0.816 246 L CB 0.526 42.149 42.059 -0.727 0.000 1.236 246 L HN 0.383 nan 8.230 nan 0.000 0.419 247 Y N 4.511 124.836 120.300 0.042 0.000 2.342 247 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 247 Y C -0.259 175.668 175.900 0.046 0.000 0.965 247 Y CA -0.832 57.304 58.100 0.060 0.000 1.159 247 Y CB 1.664 40.150 38.460 0.043 0.000 1.157 247 Y HN 0.264 nan 8.280 nan 0.000 0.486 248 V N 3.712 123.738 119.914 0.188 0.000 2.378 248 V HA 0.616 4.736 4.120 0.000 0.000 0.288 248 V C 0.085 176.223 176.094 0.075 0.000 1.016 248 V CA -1.105 61.276 62.300 0.135 0.000 0.840 248 V CB 1.213 33.181 31.823 0.240 0.000 0.994 248 V HN 0.884 nan 8.190 nan 0.000 0.431 249 A N 7.085 129.916 122.820 0.018 0.000 2.409 249 A HA 0.694 5.014 4.320 0.000 0.000 0.262 249 A C 0.006 177.585 177.584 -0.009 0.000 1.113 249 A CA -0.265 51.780 52.037 0.014 0.000 0.790 249 A CB 0.178 19.189 19.000 0.018 0.000 1.046 249 A HN 0.692 nan 8.150 nan 0.000 0.496 250 M N 3.356 122.955 119.600 -0.003 0.000 2.055 250 M HA 0.149 4.629 4.480 0.000 0.000 0.346 250 M C -0.752 175.561 176.300 0.022 0.000 1.074 250 M CA -0.596 54.689 55.300 -0.025 0.000 1.009 250 M CB 0.138 32.727 32.600 -0.017 0.000 1.423 250 M HN 0.680 nan 8.290 nan 0.000 0.410 251 Y N 2.316 122.569 120.300 -0.078 0.000 2.632 251 Y HA 0.329 4.879 4.550 0.000 0.000 0.329 251 Y C 1.363 177.216 175.900 -0.078 0.000 1.174 251 Y CA 1.959 60.024 58.100 -0.058 0.000 1.469 251 Y CB 0.466 38.899 38.460 -0.045 0.000 1.242 251 Y HN 1.000 nan 8.280 nan 0.000 0.540 252 G N 4.250 112.699 108.800 -0.585 0.000 2.179 252 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 252 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 252 G C 0.690 175.485 174.900 -0.175 0.000 0.977 252 G CA 0.596 45.439 45.100 -0.429 0.000 0.641 252 G HN 0.645 nan 8.290 nan 0.000 0.533 253 Q N -0.664 119.063 119.800 -0.122 0.000 2.246 253 Q HA 0.408 4.749 4.340 0.000 0.000 0.222 253 Q C 1.611 177.579 176.000 -0.052 0.000 0.851 253 Q CA 0.257 56.029 55.803 -0.051 0.000 0.945 253 Q CB 1.027 29.758 28.738 -0.012 0.000 1.122 253 Q HN 1.462 nan 8.270 nan 0.000 0.508 254 G N 3.032 111.784 108.800 -0.079 0.000 2.338 254 G HA2 -0.317 3.643 3.960 0.000 0.000 0.296 254 G HA3 -0.317 3.643 3.960 0.000 0.000 0.296 254 G C -0.090 174.761 174.900 -0.083 0.000 1.040 254 G CA 1.051 46.097 45.100 -0.089 0.000 1.004 254 G HN 0.413 nan 8.290 nan 0.000 0.509 255 R N -2.996 117.469 120.500 -0.058 0.000 2.752 255 R HA 0.762 5.102 4.340 0.000 0.000 0.277 255 R C -1.664 174.627 176.300 -0.016 0.000 1.024 255 R CA -1.117 54.957 56.100 -0.042 0.000 0.866 255 R CB 1.201 31.490 30.300 -0.018 0.000 1.278 255 R HN 0.447 nan 8.270 nan 0.000 0.473 256 V N 1.691 121.602 119.914 -0.005 0.000 2.638 256 V HA 0.465 4.585 4.120 0.000 0.000 0.306 256 V C -0.653 175.450 176.094 0.015 0.000 1.052 256 V CA -0.763 61.552 62.300 0.025 0.000 0.885 256 V CB 1.861 33.708 31.823 0.040 0.000 0.999 256 V HN 0.529 nan 8.190 nan 0.000 0.424 257 L N 4.619 125.861 121.223 0.032 0.000 2.325 257 L HA 0.728 5.068 4.340 0.000 0.000 0.278 257 L C -0.757 175.973 176.870 -0.233 0.000 1.023 257 L CA -0.835 53.942 54.840 -0.106 0.000 0.811 257 L CB 2.110 44.145 42.059 -0.040 0.000 1.249 257 L HN 0.370 nan 8.230 nan 0.000 0.431 258 V N 2.386 122.016 119.914 -0.474 0.000 2.495 258 V HA 0.478 4.598 4.120 0.000 0.000 0.298 258 V C -0.609 175.029 176.094 -0.761 0.000 1.031 258 V CA -0.552 61.428 62.300 -0.533 0.000 0.871 258 V CB 1.522 33.118 31.823 -0.379 0.000 0.988 258 V HN 0.385 nan 8.190 nan 0.000 0.432 259 F N 2.767 122.474 119.950 -0.405 0.000 2.538 259 F HA 0.577 5.104 4.527 0.000 0.000 0.325 259 F C 0.571 176.168 175.800 -0.338 0.000 1.066 259 F CA -0.836 56.944 58.000 -0.368 0.000 0.946 259 F CB 1.605 40.332 39.000 -0.455 0.000 1.199 259 F HN 0.648 nan 8.300 nan 0.000 0.473 260 N N 0.780 119.463 118.700 -0.028 0.000 2.405 260 N HA 0.152 4.892 4.740 0.000 0.000 0.269 260 N C 0.543 176.105 175.510 0.087 0.000 1.249 260 N CA -0.711 52.321 53.050 -0.031 0.000 0.974 260 N CB 0.257 38.733 38.487 -0.018 0.000 1.204 260 N HN 0.680 nan 8.380 nan 0.000 0.565 261 K N -0.718 119.759 120.400 0.127 0.000 2.281 261 K HA -0.118 4.203 4.320 0.000 0.000 0.203 261 K C 0.880 177.721 176.600 0.403 0.000 1.046 261 K CA 1.177 57.629 56.287 0.275 0.000 0.938 261 K CB -0.154 32.450 32.500 0.174 0.000 0.737 261 K HN 0.421 nan 8.250 nan 0.000 0.458 262 R N 0.147 120.849 120.500 0.338 0.000 2.359 262 R HA 0.083 4.423 4.340 0.000 0.000 0.231 262 R C 0.491 177.052 176.300 0.435 0.000 0.913 262 R CA 0.414 56.741 56.100 0.379 0.000 1.075 262 R CB 0.531 31.059 30.300 0.381 0.000 1.087 262 R HN 0.548 nan 8.270 nan 0.000 0.515 263 G N 0.592 109.672 108.800 0.467 0.000 2.137 263 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 263 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 263 G C -0.377 174.583 174.900 0.100 0.000 1.002 263 G CA -0.203 45.046 45.100 0.248 0.000 0.702 263 G HN 0.312 nan 8.290 nan 0.000 0.515 264 Y N 1.009 121.418 120.300 0.181 0.000 2.342 264 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 264 Y C -1.651 174.260 175.900 0.018 0.000 1.067 264 Y CA -2.287 55.892 58.100 0.131 0.000 1.128 264 Y CB 1.865 40.362 38.460 0.060 0.000 1.200 264 Y HN -0.005 nan 8.280 nan 0.000 0.464 265 P HA 0.088 nan 4.420 nan 0.000 0.276 265 P C 0.145 177.301 177.300 -0.240 0.000 1.243 265 P CA 0.382 63.174 63.100 -0.513 0.000 0.768 265 P CB 0.929 32.279 31.700 -0.584 0.000 0.856 266 I N 0.269 120.667 120.570 -0.287 0.000 4.439 266 I HA 0.523 4.694 4.170 0.000 0.000 0.331 266 I C 0.458 176.593 176.117 0.031 0.000 1.345 266 I CA -0.290 60.929 61.300 -0.135 0.000 1.193 266 I CB 0.894 38.734 38.000 -0.267 0.000 1.221 266 I HN 0.305 nan 8.210 nan 0.000 0.429 267 G N 1.068 109.839 108.800 -0.049 0.000 2.677 267 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 267 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 267 G C -2.160 172.687 174.900 -0.089 0.000 1.435 267 G CA -0.449 44.678 45.100 0.046 0.000 0.826 267 G HN 0.185 nan 8.290 nan 0.000 0.491 268 Q N -0.113 119.652 119.800 -0.058 0.000 2.268 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.266 268 Q C -1.706 174.265 176.000 -0.048 0.000 1.006 268 Q CA -0.650 55.117 55.803 -0.059 0.000 0.824 268 Q CB 2.122 30.833 28.738 -0.044 0.000 1.306 268 Q HN 0.522 nan 8.270 nan 0.000 0.424 269 I N 4.821 125.366 120.570 -0.041 0.000 2.382 269 I HA 0.361 4.531 4.170 0.000 0.000 0.286 269 I C -0.621 175.464 176.117 -0.054 0.000 1.002 269 I CA -0.615 60.656 61.300 -0.048 0.000 1.135 269 I CB 1.313 39.288 38.000 -0.042 0.000 1.288 269 I HN 0.461 nan 8.210 nan 0.000 0.448 270 L N 6.056 127.243 121.223 -0.060 0.000 2.325 270 L HA 0.513 4.853 4.340 0.000 0.000 0.279 270 L C -0.267 176.526 176.870 -0.128 0.000 1.054 270 L CA -0.920 53.876 54.840 -0.073 0.000 0.804 270 L CB 1.398 43.429 42.059 -0.048 0.000 1.200 270 L HN 0.377 nan 8.230 nan 0.000 0.436 271 I N 3.087 123.547 120.570 -0.183 0.000 2.331 271 I HA 0.302 4.472 4.170 0.000 0.000 0.292 271 I C -2.061 173.917 176.117 -0.230 0.000 0.998 271 I CA -2.499 58.587 61.300 -0.358 0.000 1.267 271 I CB 1.049 38.786 38.000 -0.439 0.000 1.386 271 I HN 0.211 nan 8.210 nan 0.000 0.476 272 P HA 0.152 nan 4.420 nan 0.000 0.265 272 P C 0.838 178.135 177.300 -0.005 0.000 1.193 272 P CA 0.654 63.735 63.100 -0.033 0.000 0.765 272 P CB 0.579 32.323 31.700 0.074 0.000 0.823 273 G N 3.162 111.979 108.800 0.028 0.000 2.199 273 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 273 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 273 G C 1.244 176.199 174.900 0.091 0.000 0.982 273 G CA 0.428 45.578 45.100 0.083 0.000 0.632 273 G HN 0.659 nan 8.290 nan 0.000 0.529 274 R N 0.323 120.836 120.500 0.023 0.000 2.105 274 R HA -0.055 4.285 4.340 0.000 0.000 0.239 274 R C 1.540 177.845 176.300 0.008 0.000 1.135 274 R CA 1.845 57.947 56.100 0.002 0.000 0.967 274 R CB -0.566 29.716 30.300 -0.030 0.000 0.861 274 R HN 0.267 nan 8.270 nan 0.000 0.442 275 D N 1.198 121.608 120.400 0.017 0.000 2.221 275 D HA -0.124 4.516 4.640 0.000 0.000 0.204 275 D C 0.765 177.074 176.300 0.015 0.000 0.982 275 D CA 1.254 55.263 54.000 0.015 0.000 0.857 275 D CB -0.029 40.783 40.800 0.020 0.000 0.934 275 D HN 0.447 nan 8.370 nan 0.000 0.475 276 E N -1.005 119.217 120.200 0.037 0.000 2.465 276 E HA 0.343 4.693 4.350 0.000 0.000 0.195 276 E C 1.133 177.667 176.600 -0.110 0.000 1.028 276 E CA 0.216 56.628 56.400 0.019 0.000 0.899 276 E CB 0.537 30.318 29.700 0.136 0.000 1.032 276 E HN 0.173 nan 8.360 nan 0.000 0.468 277 G N 1.046 109.792 108.800 -0.091 0.000 2.136 277 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 277 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 277 G C -0.151 174.623 174.900 -0.211 0.000 0.989 277 G CA -0.143 44.867 45.100 -0.151 0.000 0.682 277 G HN 0.354 nan 8.290 nan 0.000 0.522 278 H N -0.434 118.634 119.070 -0.004 0.000 2.472 278 H HA 0.443 5.000 4.556 0.000 0.000 0.335 278 H C 1.560 176.883 175.328 -0.008 0.000 1.136 278 H CA 0.015 56.066 56.048 0.005 0.000 1.264 278 H CB 0.952 30.725 29.762 0.019 0.000 1.486 278 H HN 0.184 nan 8.280 nan 0.000 0.517 279 M N 2.338 122.026 119.600 0.147 0.000 2.333 279 M HA -0.243 4.237 4.480 0.000 0.000 0.199 279 M C 0.703 176.994 176.300 -0.015 0.000 0.376 279 M CA 0.404 55.748 55.300 0.074 0.000 0.440 279 M CB -1.852 30.793 32.600 0.075 0.000 1.506 279 M HN 0.603 nan 8.290 nan 0.000 0.889 280 L N -0.932 120.267 121.223 -0.039 0.000 2.291 280 L HA -0.078 4.262 4.340 0.000 0.000 0.214 280 L C 1.599 178.362 176.870 -0.179 0.000 1.120 280 L CA 0.795 55.573 54.840 -0.103 0.000 0.799 280 L CB -0.242 41.750 42.059 -0.111 0.000 0.925 280 L HN 0.343 nan 8.230 nan 0.000 0.446 281 R N 1.210 121.615 120.500 -0.159 0.000 4.792 281 R HA 0.060 4.400 4.340 0.000 0.000 0.205 281 R C 0.251 176.558 176.300 0.012 0.000 1.875 281 R CA -0.202 55.777 56.100 -0.201 0.000 1.588 281 R CB -0.438 29.826 30.300 -0.062 0.000 1.401 281 R HN 0.208 nan 8.270 nan 0.000 0.834 282 S N -0.208 115.487 115.700 -0.009 0.000 2.443 282 S HA 0.032 4.502 4.470 0.000 0.000 0.284 282 S C 1.321 176.004 174.600 0.139 0.000 1.206 282 S CA -0.533 57.697 58.200 0.050 0.000 1.074 282 S CB 1.261 64.455 63.200 -0.011 0.000 0.963 282 S HN 0.461 nan 8.310 nan 0.000 0.501 283 T N -0.891 113.765 114.554 0.169 0.000 2.978 283 T HA 0.250 4.600 4.350 0.000 0.000 0.248 283 T C 0.172 174.954 174.700 0.137 0.000 1.018 283 T CA 0.072 62.278 62.100 0.177 0.000 1.026 283 T CB -0.322 68.650 68.868 0.173 0.000 1.032 283 T HN 0.795 nan 8.240 nan 0.000 0.485 284 H N 1.528 120.627 119.070 0.050 0.000 3.026 284 H HA 0.521 5.077 4.556 0.000 0.000 0.352 284 H C -3.211 172.130 175.328 0.021 0.000 1.090 284 H CA -1.559 54.511 56.048 0.037 0.000 1.268 284 H CB 2.868 32.647 29.762 0.029 0.000 1.816 284 H HN 0.037 nan 8.280 nan 0.000 0.518 285 P HA 0.314 nan 4.420 nan 0.000 0.304 285 P C -1.564 175.827 177.300 0.153 0.000 1.381 285 P CA -0.871 62.280 63.100 0.086 0.000 0.995 285 P CB 3.003 34.697 31.700 -0.011 0.000 1.194 286 Q N 1.294 121.085 119.800 -0.014 0.000 2.426 286 Q HA 0.537 4.877 4.340 0.000 0.000 0.278 286 Q C -1.946 174.015 176.000 -0.066 0.000 1.007 286 Q CA -0.369 55.496 55.803 0.103 0.000 0.850 286 Q CB 1.367 30.289 28.738 0.307 0.000 1.427 286 Q HN 0.252 nan 8.270 nan 0.000 0.391 287 F N 2.385 122.340 119.950 0.009 0.000 2.399 287 F HA 0.502 5.029 4.527 0.000 0.000 0.334 287 F C 0.434 175.887 175.800 -0.579 0.000 1.097 287 F CA -0.635 57.233 58.000 -0.220 0.000 1.076 287 F CB 0.934 39.797 39.000 -0.230 0.000 1.162 287 F HN 0.413 nan 8.300 nan 0.000 0.495 288 I N 5.319 125.581 120.570 -0.514 0.000 2.517 288 I HA 0.092 4.262 4.170 0.000 0.000 0.285 288 I C -2.062 173.680 176.117 -0.625 0.000 1.106 288 I CA -1.693 59.014 61.300 -0.989 0.000 1.402 288 I CB 0.368 38.079 38.000 -0.482 0.000 1.399 288 I HN 0.257 nan 8.210 nan 0.000 0.535 289 P HA -0.065 nan 4.420 nan 0.000 0.263 289 P C 0.775 177.836 177.300 -0.399 0.000 1.175 289 P CA 0.783 63.532 63.100 -0.585 0.000 0.761 289 P CB 0.426 31.732 31.700 -0.657 0.000 0.794 290 G N 1.307 109.885 108.800 -0.370 0.000 2.162 290 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 290 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 290 G C 0.254 175.041 174.900 -0.188 0.000 0.976 290 G CA 0.472 45.425 45.100 -0.246 0.000 0.655 290 G HN 0.898 nan 8.290 nan 0.000 0.533 291 T N -3.067 111.365 114.554 -0.202 0.000 2.812 291 T HA 0.603 4.953 4.350 0.000 0.000 0.294 291 T C 0.450 175.068 174.700 -0.135 0.000 1.159 291 T CA 0.182 62.197 62.100 -0.143 0.000 1.008 291 T CB 1.561 70.359 68.868 -0.117 0.000 1.289 291 T HN 0.527 nan 8.240 nan 0.000 0.514 292 N N -0.239 118.417 118.700 -0.073 0.000 2.238 292 N HA 0.059 4.799 4.740 0.000 0.000 0.222 292 N C 0.064 175.672 175.510 0.163 0.000 1.133 292 N CA -0.467 52.583 53.050 0.000 0.000 0.854 292 N CB 0.205 38.660 38.487 -0.053 0.000 1.041 292 N HN 0.823 nan 8.380 nan 0.000 0.510 293 Q N 1.165 121.000 119.800 0.059 0.000 2.314 293 Q HA 0.280 4.620 4.340 0.000 0.000 0.257 293 Q C -1.184 174.708 176.000 -0.181 0.000 0.975 293 Q CA -0.670 55.082 55.803 -0.084 0.000 0.933 293 Q CB 0.731 29.375 28.738 -0.157 0.000 1.195 293 Q HN 0.294 nan 8.270 nan 0.000 0.426 294 L N 5.287 126.284 121.223 -0.376 0.000 2.307 294 L HA 0.454 4.794 4.340 0.000 0.000 0.282 294 L C -1.084 175.520 176.870 -0.444 0.000 1.051 294 L CA -0.435 54.001 54.840 -0.673 0.000 0.804 294 L CB 1.119 42.629 42.059 -0.915 0.000 1.197 294 L HN 0.639 nan 8.230 nan 0.000 0.431 295 I N 6.114 126.464 120.570 -0.366 0.000 2.412 295 I HA 0.419 4.589 4.170 0.000 0.000 0.296 295 I C -0.236 175.812 176.117 -0.116 0.000 0.987 295 I CA -0.390 60.757 61.300 -0.256 0.000 1.180 295 I CB 1.479 39.357 38.000 -0.203 0.000 1.340 295 I HN 0.525 nan 8.210 nan 0.000 0.455 296 I N 5.408 125.970 120.570 -0.014 0.000 2.534 296 I HA 0.303 4.473 4.170 0.000 0.000 0.288 296 I C -0.226 175.986 176.117 0.158 0.000 1.077 296 I CA -0.620 60.717 61.300 0.061 0.000 1.051 296 I CB 2.077 40.102 38.000 0.041 0.000 1.234 296 I HN 0.617 nan 8.210 nan 0.000 0.425 297 C N 2.908 122.293 119.300 0.142 0.000 2.365 297 C HA 0.908 5.368 4.460 0.000 0.000 0.351 297 C C 0.252 175.341 174.990 0.166 0.000 1.240 297 C CA -0.380 58.733 59.018 0.158 0.000 2.062 297 C CB 0.898 28.698 27.740 0.100 0.000 2.387 297 C HN 0.834 nan 8.230 nan 0.000 0.537 298 S N 1.295 117.114 115.700 0.197 0.000 2.656 298 S HA 0.850 5.320 4.470 0.000 0.000 0.273 298 S C -1.345 173.349 174.600 0.157 0.000 1.168 298 S CA -0.532 57.764 58.200 0.160 0.000 0.817 298 S CB 1.709 64.984 63.200 0.125 0.000 1.146 298 S HN 1.239 nan 8.310 nan 0.000 0.475 299 N N 0.037 118.812 118.700 0.124 0.000 2.591 299 N HA 0.448 5.188 4.740 0.000 0.000 0.263 299 N C -1.746 173.828 175.510 0.107 0.000 1.308 299 N CA -0.606 52.514 53.050 0.115 0.000 0.837 299 N CB 1.402 39.952 38.487 0.105 0.000 1.548 299 N HN 0.329 nan 8.380 nan 0.000 0.493 300 D N 0.395 120.863 120.400 0.114 0.000 2.643 300 D HA 0.366 5.006 4.640 0.000 0.000 0.244 300 D C 0.851 177.218 176.300 0.112 0.000 1.257 300 D CA -0.367 53.708 54.000 0.125 0.000 0.831 300 D CB -0.229 40.671 40.800 0.166 0.000 1.043 300 D HN 0.636 nan 8.370 nan 0.000 0.488 301 I N 0.210 120.846 120.570 0.110 0.000 2.185 301 I HA -0.301 3.869 4.170 0.000 0.000 0.246 301 I C 1.915 178.087 176.117 0.091 0.000 1.088 301 I CA 1.250 62.620 61.300 0.117 0.000 1.347 301 I CB 0.038 38.137 38.000 0.165 0.000 1.041 301 I HN 0.144 nan 8.210 nan 0.000 0.415 302 E N -0.046 120.196 120.200 0.071 0.000 2.204 302 E HA -0.188 4.162 4.350 0.000 0.000 0.195 302 E C 1.605 178.218 176.600 0.022 0.000 0.990 302 E CA 1.004 57.427 56.400 0.039 0.000 0.821 302 E CB 0.066 29.771 29.700 0.009 0.000 0.750 302 E HN 0.411 nan 8.360 nan 0.000 0.477 303 M N -1.249 118.377 119.600 0.043 0.000 2.346 303 M HA 0.232 4.712 4.480 0.000 0.000 0.280 303 M C 1.100 177.457 176.300 0.095 0.000 1.075 303 M CA 0.448 55.777 55.300 0.049 0.000 0.989 303 M CB 0.897 33.527 32.600 0.049 0.000 1.447 303 M HN 0.215 nan 8.290 nan 0.000 0.511 304 G N 0.442 109.293 108.800 0.084 0.000 2.179 304 G HA2 -0.210 3.751 3.960 0.000 0.000 0.260 304 G HA3 -0.210 3.751 3.960 0.000 0.000 0.260 304 G C 0.587 175.536 174.900 0.082 0.000 0.977 304 G CA 0.104 45.250 45.100 0.077 0.000 0.641 304 G HN 0.629 nan 8.290 nan 0.000 0.533 305 G N -0.298 108.564 108.800 0.104 0.000 2.486 305 G HA2 0.665 4.625 3.960 0.000 0.000 0.272 305 G HA3 0.665 4.625 3.960 0.000 0.000 0.272 305 G C 0.939 175.880 174.900 0.069 0.000 1.426 305 G CA 0.271 45.423 45.100 0.086 0.000 1.058 305 G HN 1.209 nan 8.290 nan 0.000 0.531 306 G N -1.563 107.268 108.800 0.051 0.000 2.736 306 G HA2 0.494 4.454 3.960 0.000 0.000 0.229 306 G HA3 0.494 4.454 3.960 0.000 0.000 0.229 306 G C -0.603 174.323 174.900 0.045 0.000 1.380 306 G CA -0.208 44.913 45.100 0.035 0.000 1.040 306 G HN 0.736 nan 8.290 nan 0.000 0.568 307 S N -0.437 115.270 115.700 0.012 0.000 2.502 307 S HA 0.628 5.098 4.470 0.000 0.000 0.304 307 S C -0.578 174.005 174.600 -0.029 0.000 1.097 307 S CA -0.355 57.852 58.200 0.011 0.000 1.045 307 S CB 1.604 64.795 63.200 -0.016 0.000 1.019 307 S HN 0.627 nan 8.310 nan 0.000 0.481 308 M N 3.335 122.942 119.600 0.012 0.000 2.550 308 M HA 0.607 5.087 4.480 0.000 0.000 0.292 308 M C -2.341 173.940 176.300 -0.031 0.000 1.221 308 M CA -0.545 54.705 55.300 -0.084 0.000 0.873 308 M CB 1.417 33.894 32.600 -0.206 0.000 1.727 308 M HN 0.605 nan 8.290 nan 0.000 0.459 309 L N 4.068 125.229 121.223 -0.104 0.000 2.307 309 L HA 0.563 4.903 4.340 0.000 0.000 0.284 309 L C -1.423 175.424 176.870 -0.039 0.000 1.023 309 L CA -0.692 54.192 54.840 0.072 0.000 0.810 309 L CB 1.291 43.489 42.059 0.232 0.000 1.231 309 L HN 0.697 nan 8.230 nan 0.000 0.423 310 Y N 0.613 120.975 120.300 0.103 0.000 2.650 310 Y HA 0.672 5.222 4.550 0.000 0.000 0.331 310 Y C 0.409 176.297 175.900 -0.020 0.000 1.082 310 Y CA -0.646 57.497 58.100 0.073 0.000 1.171 310 Y CB 2.327 40.802 38.460 0.026 0.000 1.326 310 Y HN 0.416 nan 8.280 nan 0.000 0.513 311 T N 0.911 115.537 114.554 0.120 0.000 2.889 311 T HA 0.722 5.072 4.350 0.000 0.000 0.315 311 T C -1.714 172.945 174.700 -0.068 0.000 1.291 311 T CA -0.449 61.598 62.100 -0.089 0.000 1.028 311 T CB 0.838 69.538 68.868 -0.279 0.000 1.235 311 T HN 0.874 nan 8.240 nan 0.000 0.491 312 V N 0.996 120.823 119.914 -0.144 0.000 3.230 312 V HA 0.738 4.858 4.120 0.000 0.000 0.302 312 V C -1.636 174.353 176.094 -0.175 0.000 1.421 312 V CA -1.240 60.980 62.300 -0.133 0.000 1.065 312 V CB 2.088 33.835 31.823 -0.127 0.000 1.097 312 V HN 0.804 nan 8.190 nan 0.000 0.460 313 N N 1.082 119.673 118.700 -0.180 0.000 2.408 313 N HA 0.660 5.400 4.740 0.000 0.000 0.280 313 N C 0.162 175.545 175.510 -0.211 0.000 1.002 313 N CA 0.423 53.367 53.050 -0.176 0.000 0.907 313 N CB 2.041 40.409 38.487 -0.198 0.000 1.161 313 N HN 1.218 nan 8.380 nan 0.000 0.488 314 G N 0.430 109.201 108.800 -0.048 0.000 2.535 314 G HA2 0.266 4.227 3.960 0.000 0.000 0.282 314 G HA3 0.266 4.227 3.960 0.000 0.000 0.282 314 G C 0.654 175.484 174.900 -0.118 0.000 1.350 314 G CA -0.339 44.786 45.100 0.042 0.000 1.039 314 G HN 0.445 nan 8.290 nan 0.000 0.509 315 F N 0.633 120.615 119.950 0.054 0.000 2.186 315 F HA 0.259 4.786 4.527 0.000 0.000 0.299 315 F C 1.746 177.470 175.800 -0.127 0.000 1.090 315 F CA 1.686 59.548 58.000 -0.230 0.000 1.307 315 F CB 0.000 38.766 39.000 -0.390 0.000 1.019 315 F HN 0.497 nan 8.300 nan 0.000 0.489 316 A N -0.904 122.011 122.820 0.158 0.000 2.564 316 A HA 0.527 4.847 4.320 0.000 0.000 0.288 316 A C -0.589 176.875 177.584 -0.201 0.000 1.164 316 A CA -0.977 51.081 52.037 0.036 0.000 0.712 316 A CB 0.819 19.888 19.000 0.114 0.000 1.303 316 A HN -0.038 nan 8.150 nan 0.000 0.418 317 K N 0.293 120.563 120.400 -0.216 0.000 2.319 317 K HA 0.359 4.679 4.320 0.000 0.000 0.265 317 K C 0.755 176.981 176.600 -0.624 0.000 1.000 317 K CA 0.517 56.587 56.287 -0.361 0.000 0.943 317 K CB 0.418 32.790 32.500 -0.213 0.000 0.950 317 K HN 0.832 nan 8.250 nan 0.000 0.485 318 G N 0.967 109.265 108.800 -0.837 0.000 2.554 318 G HA2 -0.059 3.901 3.960 0.000 0.000 0.238 318 G HA3 -0.059 3.901 3.960 0.000 0.000 0.238 318 G C -0.551 174.184 174.900 -0.275 0.000 1.259 318 G CA -0.128 44.496 45.100 -0.794 0.000 0.843 318 G HN 0.689 nan 8.290 nan 0.000 0.582 319 H N 0.528 119.499 119.070 -0.164 0.000 2.652 319 H HA 0.210 4.767 4.556 0.000 0.000 0.349 319 H C 0.251 175.603 175.328 0.041 0.000 1.099 319 H CA -0.112 55.923 56.048 -0.021 0.000 1.417 319 H CB 0.862 30.671 29.762 0.078 0.000 1.457 319 H HN 0.214 nan 8.280 nan 0.000 0.568 320 Q N 3.847 123.309 119.800 -0.563 0.000 2.402 320 Q HA 0.141 4.481 4.340 0.000 0.000 0.238 320 Q C 0.021 175.792 176.000 -0.381 0.000 1.126 320 Q CA -0.205 55.405 55.803 -0.322 0.000 0.904 320 Q CB 0.186 28.813 28.738 -0.184 0.000 1.357 320 Q HN 0.785 nan 8.270 nan 0.000 0.491 321 S N 0.693 116.452 115.700 0.098 0.000 2.626 321 S HA 0.187 4.657 4.470 0.000 0.000 0.257 321 S C 1.065 175.796 174.600 0.218 0.000 1.288 321 S CA -0.687 57.638 58.200 0.208 0.000 0.980 321 S CB 0.340 63.755 63.200 0.358 0.000 0.975 321 S HN 0.537 nan 8.310 nan 0.000 0.577 322 F N 2.578 122.564 119.950 0.059 0.000 2.111 322 F HA -0.224 4.303 4.527 0.000 0.000 0.300 322 F C 2.753 178.421 175.800 -0.219 0.000 1.088 322 F CA 2.415 60.369 58.000 -0.077 0.000 1.243 322 F CB -0.688 38.236 39.000 -0.126 0.000 0.996 322 F HN 0.755 nan 8.300 nan 0.000 0.483 323 Q N -0.814 118.756 119.800 -0.384 0.000 2.437 323 Q HA -0.186 4.154 4.340 0.000 0.000 0.210 323 Q C 1.188 176.785 176.000 -0.672 0.000 0.972 323 Q CA 1.494 56.911 55.803 -0.643 0.000 0.903 323 Q CB -1.154 27.191 28.738 -0.655 0.000 0.967 323 Q HN 0.543 nan 8.270 nan 0.000 0.486 324 F N 0.797 120.680 119.950 -0.111 0.000 2.661 324 F HA 0.296 4.823 4.527 0.000 0.000 0.306 324 F C 0.925 176.662 175.800 -0.106 0.000 1.094 324 F CA -0.828 57.119 58.000 -0.088 0.000 1.254 324 F CB 0.507 39.469 39.000 -0.064 0.000 1.040 324 F HN 0.024 nan 8.300 nan 0.000 0.562 325 Q N 1.958 121.726 119.800 -0.052 0.000 2.352 325 Q HA 0.233 4.573 4.340 0.000 0.000 0.260 325 Q C 0.008 175.974 176.000 -0.057 0.000 0.976 325 Q CA -0.557 55.219 55.803 -0.044 0.000 0.881 325 Q CB 1.135 29.828 28.738 -0.074 0.000 1.235 325 Q HN 0.330 nan 8.270 nan 0.000 0.419 326 L N 0.000 121.218 121.223 -0.009 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 326 L CB 0.000 42.066 42.059 0.012 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502