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 3fn0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGPG LLKPSETLSL TcTVSGGSMI NYYWSWIRQP PGERPQWLGH DATA SEQUENCE IIYGGTTKYN PSLESRITIS RDISKNQFSL RVTAADTAIY YcARVAIGVM DATA SEQUENCE DVWGSGTAVT VSSASTKGPS VFPLAPSSKX XXXGTAAXXL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.417 56.400 0.028 0.000 0.976 1 E CB 0.000 29.716 29.700 0.028 0.000 0.812 2 V N 3.061 122.994 119.914 0.031 0.000 2.617 2 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 2 V C 0.530 176.655 176.094 0.052 0.000 1.040 2 V CA 0.437 62.761 62.300 0.040 0.000 1.149 2 V CB 0.809 32.645 31.823 0.022 0.000 0.914 2 V HN 0.805 nan 8.190 nan 0.000 0.487 3 Q N 4.315 124.154 119.800 0.065 0.000 2.323 3 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 3 Q C -1.393 174.660 176.000 0.087 0.000 1.048 3 Q CA -0.654 55.192 55.803 0.072 0.000 0.792 3 Q CB 2.660 31.432 28.738 0.056 0.000 1.280 3 Q HN 0.627 nan 8.270 nan 0.000 0.441 4 L N 2.199 123.485 121.223 0.105 0.000 2.329 4 L HA 0.881 5.221 4.340 -0.000 0.000 0.279 4 L C -0.478 176.442 176.870 0.083 0.000 1.014 4 L CA -0.810 54.092 54.840 0.104 0.000 0.814 4 L CB 1.203 43.346 42.059 0.139 0.000 1.257 4 L HN 0.480 nan 8.230 nan 0.000 0.424 5 L N 1.591 122.846 121.223 0.053 0.000 2.404 5 L HA 0.678 5.017 4.340 -0.000 0.000 0.272 5 L C -0.179 176.718 176.870 0.045 0.000 0.980 5 L CA -0.940 53.934 54.840 0.056 0.000 0.836 5 L CB 1.310 43.396 42.059 0.044 0.000 1.238 5 L HN 0.634 nan 8.230 nan 0.000 0.408 6 E N 1.999 122.248 120.200 0.081 0.000 2.392 6 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 6 E C 0.470 177.116 176.600 0.077 0.000 1.024 6 E CA 0.792 57.267 56.400 0.125 0.000 0.903 6 E CB 1.106 30.925 29.700 0.197 0.000 0.963 6 E HN 1.013 nan 8.360 nan 0.000 0.432 7 S N 0.689 116.428 115.700 0.064 0.000 2.564 7 S HA 0.925 5.395 4.470 -0.000 0.000 0.274 7 S C -0.125 174.462 174.600 -0.021 0.000 1.124 7 S CA -0.465 57.744 58.200 0.014 0.000 0.869 7 S CB 2.052 65.254 63.200 0.004 0.000 1.105 7 S HN 0.910 nan 8.310 nan 0.000 0.472 8 G N 1.112 109.884 108.800 -0.046 0.000 2.335 8 G HA2 0.325 4.284 3.960 -0.000 0.000 0.592 8 G HA3 0.325 4.284 3.960 -0.000 0.000 0.592 8 G C -3.451 171.395 174.900 -0.089 0.000 1.442 8 G CA -0.874 44.178 45.100 -0.080 0.000 0.976 8 G HN 0.754 nan 8.290 nan 0.000 0.652 9 P HA 0.380 nan 4.420 nan 0.000 0.271 9 P C 0.835 178.067 177.300 -0.113 0.000 1.216 9 P CA 0.614 63.661 63.100 -0.088 0.000 0.771 9 P CB 1.311 32.964 31.700 -0.078 0.000 0.864 10 G N 1.550 110.293 108.800 -0.095 0.000 3.062 10 G HA2 0.171 4.131 3.960 -0.000 0.000 0.228 10 G HA3 0.171 4.131 3.960 -0.000 0.000 0.228 10 G C -0.199 174.657 174.900 -0.074 0.000 1.094 10 G CA 0.065 45.103 45.100 -0.104 0.000 0.782 10 G HN 0.433 nan 8.290 nan 0.000 0.541 11 L N 1.877 123.068 121.223 -0.053 0.000 2.276 11 L HA 0.702 5.042 4.340 -0.000 0.000 0.286 11 L C -0.789 176.088 176.870 0.012 0.000 1.024 11 L CA -0.646 54.188 54.840 -0.009 0.000 0.826 11 L CB 0.879 42.933 42.059 -0.009 0.000 1.211 11 L HN -0.072 nan 8.230 nan 0.000 0.422 12 L N 4.046 125.289 121.223 0.033 0.000 2.309 12 L HA 0.869 5.209 4.340 -0.000 0.000 0.261 12 L C 0.020 176.922 176.870 0.054 0.000 1.021 12 L CA -0.895 53.956 54.840 0.017 0.000 0.823 12 L CB 1.423 43.467 42.059 -0.025 0.000 1.366 12 L HN 0.443 nan 8.230 nan 0.000 0.423 13 K N 0.321 120.738 120.400 0.029 0.000 2.258 13 K HA 0.812 5.131 4.320 -0.000 0.000 0.236 13 K C -2.879 173.725 176.600 0.006 0.000 1.008 13 K CA -1.813 54.489 56.287 0.025 0.000 0.869 13 K CB 0.451 32.959 32.500 0.012 0.000 1.171 13 K HN 0.370 nan 8.250 nan 0.000 0.447 14 P HA 0.086 nan 4.420 nan 0.000 0.268 14 P C 0.330 177.623 177.300 -0.012 0.000 1.205 14 P CA 1.399 64.496 63.100 -0.005 0.000 0.771 14 P CB 1.222 32.918 31.700 -0.007 0.000 0.858 15 S N -0.461 115.229 115.700 -0.016 0.000 2.319 15 S HA -0.191 4.279 4.470 -0.000 0.000 0.253 15 S C 0.300 174.884 174.600 -0.028 0.000 1.235 15 S CA 0.766 58.953 58.200 -0.021 0.000 1.388 15 S CB -2.269 60.920 63.200 -0.018 0.000 1.723 15 S HN 0.521 nan 8.310 nan 0.000 0.611 16 E N 1.020 121.203 120.200 -0.029 0.000 2.622 16 E HA 0.566 4.916 4.350 -0.000 0.000 0.255 16 E C -0.369 176.197 176.600 -0.057 0.000 1.313 16 E CA -0.025 56.351 56.400 -0.039 0.000 1.011 16 E CB 0.504 30.183 29.700 -0.035 0.000 1.173 16 E HN 0.354 nan 8.360 nan 0.000 0.601 17 T N 1.462 115.974 114.554 -0.070 0.000 2.809 17 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 17 T C -0.783 173.840 174.700 -0.128 0.000 0.992 17 T CA -0.643 61.400 62.100 -0.095 0.000 0.957 17 T CB 0.581 69.397 68.868 -0.088 0.000 0.942 17 T HN 0.147 nan 8.240 nan 0.000 0.439 18 L N 3.533 124.654 121.223 -0.170 0.000 2.367 18 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 18 L C 0.126 176.836 176.870 -0.265 0.000 1.129 18 L CA 0.509 55.202 54.840 -0.245 0.000 0.839 18 L CB 1.058 42.910 42.059 -0.344 0.000 1.133 18 L HN 0.606 nan 8.230 nan 0.000 0.453 19 S N 6.037 121.578 115.700 -0.265 0.000 2.779 19 S HA 0.690 5.160 4.470 -0.000 0.000 0.293 19 S C -1.083 173.349 174.600 -0.279 0.000 1.150 19 S CA -0.671 57.376 58.200 -0.255 0.000 1.057 19 S CB 0.178 63.277 63.200 -0.168 0.000 1.021 19 S HN 0.604 nan 8.310 nan 0.000 0.485 20 L N 3.149 124.141 121.223 -0.384 0.000 2.354 20 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 20 L C -0.278 176.451 176.870 -0.234 0.000 1.008 20 L CA -0.740 53.885 54.840 -0.359 0.000 0.819 20 L CB 2.689 44.401 42.059 -0.579 0.000 1.339 20 L HN 0.489 nan 8.230 nan 0.000 0.420 21 T N 0.274 114.814 114.554 -0.022 0.000 2.861 21 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 21 T C -1.238 173.546 174.700 0.139 0.000 1.003 21 T CA -0.324 61.825 62.100 0.083 0.000 0.977 21 T CB 1.750 70.621 68.868 0.005 0.000 0.996 21 T HN 0.573 nan 8.240 nan 0.000 0.448 22 c N 3.448 122.020 118.600 -0.048 0.000 2.329 22 c HA 0.738 5.308 4.570 -0.000 0.000 0.329 22 c C 0.210 174.197 174.090 -0.172 0.000 1.275 22 c CA -0.162 55.995 56.329 -0.287 0.000 1.726 22 c CB -0.349 41.545 42.510 -1.026 0.000 2.291 22 c HN 0.930 nan 8.230 nan 0.000 0.514 23 T N 5.364 119.879 114.554 -0.066 0.000 2.770 23 T HA 0.425 4.774 4.350 -0.000 0.000 0.283 23 T C -0.385 174.311 174.700 -0.007 0.000 0.988 23 T CA -0.300 61.782 62.100 -0.030 0.000 0.957 23 T CB 1.225 70.085 68.868 -0.013 0.000 0.930 23 T HN 0.529 nan 8.240 nan 0.000 0.443 24 V N 3.757 123.655 119.914 -0.027 0.000 2.407 24 V HA 0.488 4.608 4.120 -0.000 0.000 0.278 24 V C 0.176 176.272 176.094 0.002 0.000 1.037 24 V CA -0.358 61.935 62.300 -0.011 0.000 0.900 24 V CB 1.384 33.127 31.823 -0.132 0.000 0.983 24 V HN 0.980 nan 8.190 nan 0.000 0.459 25 S N 2.473 118.193 115.700 0.032 0.000 2.566 25 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 25 S C 0.878 175.504 174.600 0.042 0.000 1.083 25 S CA 0.098 58.316 58.200 0.031 0.000 0.978 25 S CB 1.701 64.918 63.200 0.029 0.000 1.073 25 S HN 1.457 nan 8.310 nan 0.000 0.491 26 G N 0.327 109.150 108.800 0.038 0.000 2.148 26 G HA2 0.075 4.035 3.960 -0.000 0.000 0.254 26 G HA3 0.075 4.035 3.960 -0.000 0.000 0.254 26 G C 0.278 175.208 174.900 0.051 0.000 0.981 26 G CA 0.143 45.267 45.100 0.040 0.000 0.670 26 G HN 1.314 nan 8.290 nan 0.000 0.528 27 G N -1.469 107.369 108.800 0.062 0.000 2.523 27 G HA2 0.764 4.724 3.960 -0.000 0.000 0.291 27 G HA3 0.764 4.724 3.960 -0.000 0.000 0.291 27 G C -0.248 174.719 174.900 0.112 0.000 1.450 27 G CA 0.582 45.735 45.100 0.088 0.000 0.790 27 G HN 1.643 nan 8.290 nan 0.000 0.496 28 S N -0.663 115.132 115.700 0.158 0.000 2.652 28 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 28 S C 1.207 175.989 174.600 0.303 0.000 1.243 28 S CA -0.515 57.792 58.200 0.179 0.000 0.999 28 S CB 1.616 64.908 63.200 0.154 0.000 0.973 28 S HN 0.506 nan 8.310 nan 0.000 0.544 29 M N 0.624 120.392 119.600 0.281 0.000 2.492 29 M HA 0.334 4.814 4.480 -0.000 0.000 0.255 29 M C 0.714 177.404 176.300 0.649 0.000 1.139 29 M CA 0.148 55.702 55.300 0.423 0.000 1.096 29 M CB 0.062 32.635 32.600 -0.045 0.000 1.360 29 M HN 0.694 nan 8.290 nan 0.000 0.480 30 I N 2.146 122.893 120.570 0.295 0.000 2.692 30 I HA -0.124 4.046 4.170 -0.000 0.000 0.284 30 I C 0.054 176.155 176.117 -0.027 0.000 1.159 30 I CA 0.575 61.763 61.300 -0.188 0.000 1.423 30 I CB 0.382 38.006 38.000 -0.627 0.000 1.380 30 I HN 0.511 nan 8.210 nan 0.000 0.580 31 N N 3.510 122.126 118.700 -0.139 0.000 2.925 31 N HA -0.249 4.491 4.740 -0.000 0.000 0.244 31 N C -1.399 173.803 175.510 -0.513 0.000 1.000 31 N CA 1.119 53.992 53.050 -0.294 0.000 0.895 31 N CB -1.510 36.740 38.487 -0.395 0.000 1.119 31 N HN 0.617 nan 8.380 nan 0.000 0.569 32 Y N -1.286 119.009 120.300 -0.009 0.000 2.605 32 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 32 Y C 0.121 175.921 175.900 -0.167 0.000 1.036 32 Y CA -0.915 57.032 58.100 -0.254 0.000 1.065 32 Y CB 0.919 39.085 38.460 -0.491 0.000 1.288 32 Y HN -0.181 nan 8.280 nan 0.000 0.481 33 Y N -0.505 119.519 120.300 -0.461 0.000 2.519 33 Y HA 0.394 4.944 4.550 -0.000 0.000 0.324 33 Y C -1.133 174.217 175.900 -0.917 0.000 1.214 33 Y CA -2.324 55.480 58.100 -0.493 0.000 1.260 33 Y CB 1.176 39.370 38.460 -0.444 0.000 1.311 33 Y HN 0.569 nan 8.280 nan 0.000 0.505 34 W N 0.707 121.897 121.300 -0.182 0.000 2.647 34 W HA 0.562 5.222 4.660 0.000 0.000 0.328 34 W C -0.750 175.563 176.519 -0.343 0.000 1.018 34 W CA -0.592 56.384 57.345 -0.616 0.000 1.245 34 W CB 1.755 30.367 29.460 -1.413 0.000 1.356 34 W HN 0.397 nan 8.180 nan 0.000 0.443 35 S N 1.053 116.751 115.700 -0.004 0.000 2.568 35 S HA 0.726 5.196 4.470 -0.000 0.000 0.302 35 S C -1.307 173.285 174.600 -0.013 0.000 1.082 35 S CA -0.808 57.452 58.200 0.100 0.000 1.009 35 S CB 1.543 64.830 63.200 0.144 0.000 1.069 35 S HN 0.426 nan 8.310 nan 0.000 0.500 36 W N 1.107 122.465 121.300 0.097 0.000 2.573 36 W HA 0.744 5.404 4.660 -0.000 0.000 0.326 36 W C -0.624 175.862 176.519 -0.055 0.000 1.049 36 W CA -0.642 56.745 57.345 0.072 0.000 1.220 36 W CB 1.408 30.917 29.460 0.081 0.000 1.373 36 W HN 0.567 nan 8.180 nan 0.000 0.507 37 I N 3.311 124.056 120.570 0.292 0.000 2.865 37 I HA 0.564 4.734 4.170 -0.000 0.000 0.302 37 I C -0.303 175.954 176.117 0.233 0.000 1.140 37 I CA -1.283 60.154 61.300 0.229 0.000 1.021 37 I CB 2.184 40.337 38.000 0.255 0.000 1.233 37 I HN 0.410 nan 8.210 nan 0.000 0.427 38 R N 3.460 124.004 120.500 0.075 0.000 2.808 38 R HA 0.716 5.056 4.340 -0.000 0.000 0.272 38 R C -1.512 174.796 176.300 0.014 0.000 0.995 38 R CA -0.944 55.049 56.100 -0.179 0.000 0.917 38 R CB 2.115 31.872 30.300 -0.905 0.000 1.217 38 R HN 0.633 nan 8.270 nan 0.000 0.471 39 Q N 1.915 121.717 119.800 0.003 0.000 2.444 39 Q HA 0.399 4.739 4.340 -0.000 0.000 0.251 39 Q C -2.659 173.370 176.000 0.049 0.000 0.939 39 Q CA -1.989 53.877 55.803 0.104 0.000 0.740 39 Q CB 2.607 31.500 28.738 0.259 0.000 1.308 39 Q HN 0.462 nan 8.270 nan 0.000 0.461 40 P HA 0.230 nan 4.420 nan 0.000 0.274 40 P C -2.619 174.721 177.300 0.066 0.000 1.246 40 P CA -1.256 61.872 63.100 0.047 0.000 0.795 40 P CB 0.090 31.818 31.700 0.046 0.000 1.006 41 P HA 0.059 nan 4.420 nan 0.000 0.265 41 P C 0.875 178.217 177.300 0.070 0.000 1.193 41 P CA 1.101 64.247 63.100 0.077 0.000 0.765 41 P CB -0.084 31.670 31.700 0.090 0.000 0.823 42 G N 1.503 110.342 108.800 0.065 0.000 2.187 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 42 G C -0.022 174.909 174.900 0.052 0.000 1.000 42 G CA 0.091 45.224 45.100 0.056 0.000 0.718 42 G HN 0.590 nan 8.290 nan 0.000 0.519 43 E N -0.673 119.562 120.200 0.057 0.000 2.299 43 E HA 0.497 4.846 4.350 -0.000 0.000 0.260 43 E C 0.737 177.374 176.600 0.062 0.000 0.944 43 E CA -1.122 55.312 56.400 0.056 0.000 0.815 43 E CB 1.338 31.073 29.700 0.057 0.000 1.252 43 E HN 0.519 nan 8.360 nan 0.000 0.418 44 R N 0.362 120.899 120.500 0.062 0.000 2.707 44 R HA 0.308 4.648 4.340 -0.000 0.000 0.270 44 R C -2.424 173.938 176.300 0.102 0.000 1.083 44 R CA -1.255 54.886 56.100 0.069 0.000 1.182 44 R CB -0.593 29.746 30.300 0.064 0.000 1.084 44 R HN 0.088 nan 8.270 nan 0.000 0.528 45 P HA 0.021 nan 4.420 nan 0.000 0.275 45 P C -1.414 176.009 177.300 0.205 0.000 1.228 45 P CA -0.194 63.030 63.100 0.206 0.000 0.786 45 P CB 0.767 32.638 31.700 0.285 0.000 0.927 46 Q N 2.287 122.210 119.800 0.205 0.000 2.325 46 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 46 Q C -1.516 174.643 176.000 0.265 0.000 1.020 46 Q CA -0.880 55.046 55.803 0.204 0.000 0.785 46 Q CB 0.957 29.770 28.738 0.125 0.000 1.259 46 Q HN 0.448 nan 8.270 nan 0.000 0.452 47 W N 6.392 127.763 121.300 0.119 0.000 2.304 47 W HA 0.223 4.883 4.660 0.000 0.000 0.313 47 W C -0.566 176.033 176.519 0.133 0.000 1.323 47 W CA -0.135 57.286 57.345 0.126 0.000 1.223 47 W CB 0.572 30.093 29.460 0.103 0.000 1.237 47 W HN 0.786 nan 8.180 nan 0.000 0.535 48 L N 5.413 126.416 121.223 -0.367 0.000 2.286 48 L HA 0.475 4.815 4.340 -0.000 0.000 0.203 48 L C 1.277 177.712 176.870 -0.724 0.000 1.068 48 L CA 0.678 55.329 54.840 -0.316 0.000 0.811 48 L CB -0.667 41.346 42.059 -0.077 0.000 0.989 48 L HN 0.663 nan 8.230 nan 0.000 0.467 49 G N -1.265 106.737 108.800 -1.330 0.000 2.313 49 G HA2 0.289 4.249 3.960 -0.000 0.000 0.296 49 G HA3 0.289 4.249 3.960 -0.000 0.000 0.296 49 G C -1.807 172.782 174.900 -0.519 0.000 1.356 49 G CA -0.587 43.804 45.100 -1.181 0.000 0.833 49 G HN 0.296 nan 8.290 nan 0.000 0.552 50 H N -1.771 117.299 119.070 -0.000 0.000 2.990 50 H HA 0.825 5.381 4.556 -0.000 0.000 0.343 50 H C -1.542 173.829 175.328 0.071 0.000 1.270 50 H CA -1.036 55.097 56.048 0.142 0.000 1.118 50 H CB 2.530 32.470 29.762 0.297 0.000 1.861 50 H HN 0.732 nan 8.280 nan 0.000 0.544 51 I N 2.108 122.842 120.570 0.274 0.000 2.828 51 I HA 0.417 4.587 4.170 -0.000 0.000 0.302 51 I C -0.606 175.440 176.117 -0.119 0.000 1.101 51 I CA -1.406 59.954 61.300 0.100 0.000 1.031 51 I CB 2.298 40.386 38.000 0.147 0.000 1.231 51 I HN 0.698 nan 8.210 nan 0.000 0.427 52 I N 3.123 123.546 120.570 -0.244 0.000 2.924 52 I HA 0.332 4.502 4.170 -0.000 0.000 0.316 52 I C 0.277 176.411 176.117 0.029 0.000 1.014 52 I CA -0.520 60.585 61.300 -0.326 0.000 1.106 52 I CB 1.266 38.865 38.000 -0.669 0.000 1.311 52 I HN 0.810 nan 8.210 nan 0.000 0.502 53 Y N 2.891 123.221 120.300 0.050 0.000 2.165 53 Y HA -0.065 4.484 4.550 -0.000 0.000 0.286 53 Y C 2.187 178.103 175.900 0.027 0.000 1.155 53 Y CA 2.134 60.286 58.100 0.086 0.000 1.164 53 Y CB -0.415 38.117 38.460 0.120 0.000 0.978 53 Y HN 0.758 nan 8.280 nan 0.000 0.513 54 G N -1.319 107.533 108.800 0.087 0.000 2.559 54 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 54 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 54 G C 1.462 176.329 174.900 -0.054 0.000 1.126 54 G CA 0.674 45.774 45.100 -0.001 0.000 0.778 54 G HN 0.967 nan 8.290 nan 0.000 0.543 55 G N -1.478 107.287 108.800 -0.058 0.000 2.259 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 55 G C 0.511 175.396 174.900 -0.025 0.000 1.001 55 G CA 0.269 45.344 45.100 -0.040 0.000 0.627 55 G HN 0.609 nan 8.290 nan 0.000 0.501 56 T N 2.580 117.110 114.554 -0.040 0.000 2.928 56 T HA 0.483 4.833 4.350 -0.000 0.000 0.305 56 T C 0.836 175.498 174.700 -0.063 0.000 1.035 56 T CA 1.138 63.210 62.100 -0.047 0.000 1.145 56 T CB 1.092 69.933 68.868 -0.044 0.000 0.963 56 T HN 0.989 nan 8.240 nan 0.000 0.545 57 T N 0.829 115.323 114.554 -0.100 0.000 2.942 57 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 57 T C -0.755 173.738 174.700 -0.346 0.000 1.044 57 T CA -1.100 60.873 62.100 -0.211 0.000 1.023 57 T CB 2.032 70.658 68.868 -0.404 0.000 1.123 57 T HN 0.524 nan 8.240 nan 0.000 0.512 58 K N 0.785 120.897 120.400 -0.479 0.000 2.535 58 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 58 K C -1.961 174.406 176.600 -0.389 0.000 0.942 58 K CA -0.790 55.252 56.287 -0.409 0.000 0.798 58 K CB 1.863 34.235 32.500 -0.214 0.000 1.267 58 K HN 0.820 nan 8.250 nan 0.000 0.434 59 Y N 0.907 121.240 120.300 0.056 0.000 2.562 59 Y HA 0.290 4.840 4.550 -0.000 0.000 0.343 59 Y C 0.439 176.427 175.900 0.148 0.000 1.025 59 Y CA -1.376 56.716 58.100 -0.013 0.000 1.082 59 Y CB 1.530 39.984 38.460 -0.011 0.000 1.264 59 Y HN 0.531 nan 8.280 nan 0.000 0.478 60 N N 3.001 121.874 118.700 0.287 0.000 2.468 60 N HA 0.056 4.796 4.740 -0.000 0.000 0.265 60 N C -2.071 173.572 175.510 0.221 0.000 1.199 60 N CA -1.490 51.769 53.050 0.348 0.000 0.928 60 N CB 1.256 39.903 38.487 0.267 0.000 1.059 60 N HN 0.333 nan 8.380 nan 0.000 0.467 61 P HA -0.106 nan 4.420 nan 0.000 0.221 61 P C 0.989 178.348 177.300 0.099 0.000 1.145 61 P CA 1.114 64.296 63.100 0.137 0.000 0.795 61 P CB 0.089 31.857 31.700 0.113 0.000 0.775 62 S N -1.812 113.947 115.700 0.099 0.000 2.561 62 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 62 S C 1.370 175.999 174.600 0.048 0.000 0.977 62 S CA 0.488 58.730 58.200 0.070 0.000 0.926 62 S CB -0.970 62.273 63.200 0.072 0.000 0.769 62 S HN 0.134 nan 8.310 nan 0.000 0.533 63 L N 0.258 121.507 121.223 0.044 0.000 2.858 63 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 63 L C 2.107 178.953 176.870 -0.040 0.000 1.149 63 L CA 0.164 55.000 54.840 -0.007 0.000 0.955 63 L CB 0.031 42.068 42.059 -0.036 0.000 1.289 63 L HN 0.195 nan 8.230 nan 0.000 0.542 64 E N 1.893 122.103 120.200 0.017 0.000 2.086 64 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 64 E C 2.259 178.841 176.600 -0.030 0.000 1.012 64 E CA 2.436 58.855 56.400 0.031 0.000 0.812 64 E CB -0.043 29.716 29.700 0.098 0.000 0.743 64 E HN 0.468 nan 8.360 nan 0.000 0.453 65 S N -0.104 115.585 115.700 -0.020 0.000 2.399 65 S HA -0.146 4.323 4.470 -0.000 0.000 0.231 65 S C 1.971 176.532 174.600 -0.064 0.000 1.022 65 S CA 1.562 59.746 58.200 -0.026 0.000 0.983 65 S CB -0.386 62.806 63.200 -0.013 0.000 0.803 65 S HN 0.306 nan 8.310 nan 0.000 0.480 66 R N -0.874 119.567 120.500 -0.098 0.000 2.404 66 R HA 0.472 4.812 4.340 -0.000 0.000 0.237 66 R C 0.068 176.259 176.300 -0.182 0.000 0.907 66 R CA -0.153 55.879 56.100 -0.113 0.000 1.063 66 R CB 0.414 30.664 30.300 -0.083 0.000 1.134 66 R HN 0.481 nan 8.270 nan 0.000 0.529 67 I N 1.462 121.855 120.570 -0.294 0.000 2.437 67 I HA 0.277 4.447 4.170 -0.000 0.000 0.298 67 I C -0.982 174.783 176.117 -0.587 0.000 0.984 67 I CA -0.270 60.764 61.300 -0.442 0.000 1.214 67 I CB 1.977 39.660 38.000 -0.527 0.000 1.365 67 I HN -0.062 nan 8.210 nan 0.000 0.469 68 T N 7.477 121.800 114.554 -0.384 0.000 2.916 68 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 68 T C -0.556 174.132 174.700 -0.020 0.000 1.031 68 T CA -0.362 61.623 62.100 -0.192 0.000 0.993 68 T CB 1.553 70.386 68.868 -0.057 0.000 1.045 68 T HN 0.316 nan 8.240 nan 0.000 0.454 69 I N 2.756 123.492 120.570 0.276 0.000 2.474 69 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 69 I C 0.195 176.487 176.117 0.291 0.000 1.005 69 I CA -0.574 60.934 61.300 0.348 0.000 1.113 69 I CB 2.009 40.337 38.000 0.546 0.000 1.289 69 I HN 0.760 nan 8.210 nan 0.000 0.436 70 S N 4.996 120.854 115.700 0.264 0.000 2.661 70 S HA 0.940 5.410 4.470 -0.000 0.000 0.285 70 S C -0.887 173.847 174.600 0.224 0.000 1.138 70 S CA -1.018 57.295 58.200 0.189 0.000 0.855 70 S CB 2.467 65.733 63.200 0.111 0.000 1.136 70 S HN 0.694 nan 8.310 nan 0.000 0.484 71 R N -0.375 120.200 120.500 0.126 0.000 2.668 71 R HA 0.754 5.094 4.340 -0.000 0.000 0.272 71 R C -2.259 174.048 176.300 0.011 0.000 1.019 71 R CA -0.539 55.619 56.100 0.097 0.000 0.894 71 R CB 1.026 31.341 30.300 0.025 0.000 1.228 71 R HN 0.576 nan 8.270 nan 0.000 0.460 72 D N 3.728 124.125 120.400 -0.005 0.000 2.469 72 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 72 D C 0.601 176.860 176.300 -0.068 0.000 1.173 72 D CA -0.587 53.390 54.000 -0.037 0.000 0.882 72 D CB 1.014 41.804 40.800 -0.017 0.000 1.129 72 D HN 0.532 nan 8.370 nan 0.000 0.549 73 I N 2.288 122.796 120.570 -0.104 0.000 2.202 73 I HA -0.226 3.943 4.170 -0.000 0.000 0.242 73 I C 2.449 178.533 176.117 -0.054 0.000 1.091 73 I CA 0.941 62.175 61.300 -0.110 0.000 1.368 73 I CB -1.330 36.567 38.000 -0.171 0.000 1.058 73 I HN 0.429 nan 8.210 nan 0.000 0.410 74 S N 1.433 117.108 115.700 -0.043 0.000 2.402 74 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 74 S C 1.960 176.549 174.600 -0.020 0.000 1.030 74 S CA 1.855 60.042 58.200 -0.021 0.000 1.003 74 S CB -0.720 62.469 63.200 -0.017 0.000 0.813 74 S HN 0.525 nan 8.310 nan 0.000 0.477 75 K N 0.268 120.652 120.400 -0.027 0.000 2.372 75 K HA 0.501 4.821 4.320 -0.000 0.000 0.200 75 K C 0.871 177.452 176.600 -0.032 0.000 1.022 75 K CA 1.045 57.318 56.287 -0.023 0.000 1.125 75 K CB -1.923 30.566 32.500 -0.018 0.000 0.855 75 K HN 1.499 nan 8.250 nan 0.000 0.524 76 N N 0.935 119.605 118.700 -0.051 0.000 2.740 76 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 76 N C -0.026 175.430 175.510 -0.089 0.000 1.062 76 N CA 1.567 54.567 53.050 -0.084 0.000 0.704 76 N CB -2.252 36.202 38.487 -0.056 0.000 0.968 76 N HN 0.831 nan 8.380 nan 0.000 0.547 77 Q N -1.640 118.126 119.800 -0.056 0.000 2.456 77 Q HA 0.877 5.217 4.340 -0.000 0.000 0.284 77 Q C -0.452 175.625 176.000 0.128 0.000 1.061 77 Q CA -0.671 55.136 55.803 0.007 0.000 0.799 77 Q CB 1.937 30.672 28.738 -0.004 0.000 1.445 77 Q HN 0.926 nan 8.270 nan 0.000 0.411 78 F N -2.153 117.769 119.950 -0.046 0.000 2.626 78 F HA 0.884 5.411 4.527 -0.000 0.000 0.311 78 F C -1.042 174.942 175.800 0.308 0.000 1.088 78 F CA -0.781 57.262 58.000 0.072 0.000 0.949 78 F CB 1.821 40.840 39.000 0.031 0.000 1.322 78 F HN 0.366 nan 8.300 nan 0.000 0.461 79 S N 1.696 117.621 115.700 0.375 0.000 2.588 79 S HA 0.723 5.193 4.470 -0.000 0.000 0.275 79 S C -1.855 172.829 174.600 0.139 0.000 1.130 79 S CA -0.702 57.639 58.200 0.235 0.000 0.855 79 S CB 2.092 65.329 63.200 0.060 0.000 1.116 79 S HN 0.862 nan 8.310 nan 0.000 0.472 80 L N 1.772 122.730 121.223 -0.441 0.000 2.346 80 L HA 0.900 5.240 4.340 -0.000 0.000 0.276 80 L C -0.067 176.535 176.870 -0.447 0.000 1.006 80 L CA -0.108 54.309 54.840 -0.705 0.000 0.817 80 L CB 1.092 42.161 42.059 -1.649 0.000 1.272 80 L HN 0.874 nan 8.230 nan 0.000 0.421 81 R N 3.546 123.860 120.500 -0.309 0.000 2.750 81 R HA 0.974 5.314 4.340 -0.000 0.000 0.281 81 R C -1.290 174.863 176.300 -0.246 0.000 0.972 81 R CA -0.031 55.921 56.100 -0.246 0.000 0.912 81 R CB 1.281 31.485 30.300 -0.160 0.000 1.187 81 R HN 1.627 nan 8.270 nan 0.000 0.464 82 V N -2.056 117.838 119.914 -0.033 0.000 3.174 82 V HA 0.861 4.981 4.120 -0.000 0.000 0.280 82 V C -0.386 175.706 176.094 -0.003 0.000 1.554 82 V CA 0.098 62.387 62.300 -0.019 0.000 1.016 82 V CB 1.402 33.209 31.823 -0.027 0.000 1.197 82 V HN 1.782 nan 8.190 nan 0.000 0.453 83 T N -0.071 114.490 114.554 0.012 0.000 2.883 83 T HA 0.851 5.200 4.350 -0.000 0.000 0.284 83 T C 1.262 175.983 174.700 0.034 0.000 1.041 83 T CA -0.046 62.064 62.100 0.017 0.000 1.007 83 T CB 1.688 70.564 68.868 0.014 0.000 1.220 83 T HN 2.168 nan 8.240 nan 0.000 0.552 84 A N 0.237 123.077 122.820 0.032 0.000 2.024 84 A HA 0.217 4.537 4.320 -0.000 0.000 0.220 84 A C 2.459 180.080 177.584 0.061 0.000 1.164 84 A CA 1.909 53.975 52.037 0.049 0.000 0.643 84 A CB -1.532 17.487 19.000 0.031 0.000 0.806 84 A HN 1.337 nan 8.150 nan 0.000 0.451 85 A N -0.531 122.318 122.820 0.049 0.000 2.172 85 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 85 A C 1.380 179.008 177.584 0.074 0.000 1.154 85 A CA 1.372 53.442 52.037 0.054 0.000 0.701 85 A CB -0.300 18.725 19.000 0.041 0.000 0.789 85 A HN 0.475 nan 8.150 nan 0.000 0.465 86 D N -0.138 120.316 120.400 0.089 0.000 2.340 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 86 D C 0.002 176.428 176.300 0.209 0.000 1.039 86 D CA 0.388 54.474 54.000 0.143 0.000 0.866 86 D CB -0.123 40.750 40.800 0.120 0.000 0.913 86 D HN 0.210 nan 8.370 nan 0.000 0.523 87 T N 1.676 116.323 114.554 0.155 0.000 2.831 87 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 87 T C 0.277 175.075 174.700 0.163 0.000 0.981 87 T CA 0.171 62.374 62.100 0.171 0.000 1.174 87 T CB 0.689 69.646 68.868 0.149 0.000 0.929 87 T HN 0.188 nan 8.240 nan 0.000 0.532 88 A N 3.673 126.617 122.820 0.207 0.000 2.489 88 A HA 0.520 4.840 4.320 -0.000 0.000 0.293 88 A C -1.156 176.508 177.584 0.133 0.000 1.004 88 A CA -0.966 51.125 52.037 0.090 0.000 0.626 88 A CB 0.630 19.556 19.000 -0.124 0.000 1.345 88 A HN 0.714 nan 8.150 nan 0.000 0.447 89 I N 1.544 122.117 120.570 0.006 0.000 2.396 89 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 89 I C -0.896 175.091 176.117 -0.216 0.000 1.056 89 I CA 0.125 61.379 61.300 -0.077 0.000 1.365 89 I CB 0.296 38.194 38.000 -0.169 0.000 1.407 89 I HN 0.564 nan 8.210 nan 0.000 0.509 90 Y N 5.960 126.136 120.300 -0.207 0.000 2.320 90 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 90 Y C -0.551 175.290 175.900 -0.098 0.000 1.055 90 Y CA -0.461 57.608 58.100 -0.051 0.000 1.143 90 Y CB 1.039 39.516 38.460 0.028 0.000 1.193 90 Y HN 0.352 nan 8.280 nan 0.000 0.477 91 Y N 1.920 122.464 120.300 0.408 0.000 2.364 91 Y HA 0.426 4.975 4.550 -0.000 0.000 0.340 91 Y C 0.096 176.091 175.900 0.158 0.000 0.975 91 Y CA -1.642 56.654 58.100 0.326 0.000 1.089 91 Y CB 1.066 39.761 38.460 0.393 0.000 1.192 91 Y HN 0.678 nan 8.280 nan 0.000 0.454 92 c N 1.032 119.634 118.600 0.003 0.000 2.466 92 c HA 0.968 5.538 4.570 -0.000 0.000 0.379 92 c C 0.242 174.230 174.090 -0.171 0.000 1.251 92 c CA -0.690 55.329 56.329 -0.516 0.000 2.263 92 c CB -0.252 41.603 42.510 -1.092 0.000 2.511 92 c HN 0.995 nan 8.230 nan 0.000 0.573 93 A N 2.865 125.563 122.820 -0.202 0.000 2.488 93 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 93 A C -0.459 176.941 177.584 -0.307 0.000 1.044 93 A CA -0.650 51.162 52.037 -0.375 0.000 0.693 93 A CB 0.903 19.278 19.000 -1.041 0.000 1.272 93 A HN 1.002 nan 8.150 nan 0.000 0.402 94 R N 1.232 121.510 120.500 -0.371 0.000 2.491 94 R HA 0.476 4.816 4.340 -0.000 0.000 0.283 94 R C -1.134 174.850 176.300 -0.527 0.000 1.072 94 R CA 0.016 55.699 56.100 -0.695 0.000 1.048 94 R CB 0.541 30.406 30.300 -0.724 0.000 0.983 94 R HN 0.471 nan 8.270 nan 0.000 0.450 95 V N 4.248 123.839 119.914 -0.537 0.000 2.334 95 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 95 V C 0.000 175.994 176.094 -0.167 0.000 1.016 95 V CA -0.914 61.222 62.300 -0.273 0.000 0.832 95 V CB 1.288 33.018 31.823 -0.155 0.000 0.999 95 V HN 0.920 nan 8.190 nan 0.000 0.439 96 A N 7.513 130.294 122.820 -0.065 0.000 2.396 96 A HA 0.671 4.991 4.320 -0.000 0.000 0.279 96 A C -0.089 177.394 177.584 -0.167 0.000 1.165 96 A CA -0.094 51.946 52.037 0.005 0.000 0.824 96 A CB -0.122 18.906 19.000 0.047 0.000 1.100 96 A HN 0.819 nan 8.150 nan 0.000 0.516 97 I N -0.261 120.124 120.570 -0.309 0.000 3.067 97 I HA 1.032 5.202 4.170 -0.000 0.000 0.312 97 I C 0.082 176.005 176.117 -0.324 0.000 1.073 97 I CA -0.796 60.274 61.300 -0.384 0.000 1.016 97 I CB 1.307 38.877 38.000 -0.718 0.000 1.227 97 I HN 1.029 nan 8.210 nan 0.000 0.456 98 G N 0.701 109.343 108.800 -0.263 0.000 2.325 98 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 98 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 98 G C -0.811 174.007 174.900 -0.136 0.000 1.448 98 G CA -0.159 44.828 45.100 -0.189 0.000 0.838 98 G HN 1.306 nan 8.290 nan 0.000 0.579 99 V N 0.115 119.966 119.914 -0.105 0.000 3.273 99 V HA 0.601 4.721 4.120 -0.000 0.000 0.379 99 V C 0.734 176.788 176.094 -0.066 0.000 1.256 99 V CA 0.441 62.696 62.300 -0.076 0.000 1.455 99 V CB -1.030 30.756 31.823 -0.061 0.000 1.247 99 V HN 0.460 nan 8.190 nan 0.000 0.469 100 M N 1.874 121.497 119.600 0.037 0.000 2.289 100 M HA 0.297 4.777 4.480 -0.000 0.000 0.354 100 M C 0.668 177.016 176.300 0.081 0.000 1.210 100 M CA -0.381 54.882 55.300 -0.061 0.000 1.174 100 M CB 1.077 33.569 32.600 -0.179 0.000 1.297 100 M HN 0.632 nan 8.290 nan 0.000 0.423 101 D N 1.023 121.406 120.400 -0.027 0.000 2.355 101 D HA 0.035 4.674 4.640 -0.000 0.000 0.206 101 D C -0.012 176.333 176.300 0.074 0.000 1.010 101 D CA 0.503 54.532 54.000 0.049 0.000 0.875 101 D CB 0.502 41.298 40.800 -0.007 0.000 0.966 101 D HN 0.295 nan 8.370 nan 0.000 0.512 102 V N 1.115 121.012 119.914 -0.029 0.000 2.483 102 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 102 V C -1.192 174.925 176.094 0.039 0.000 1.027 102 V CA -0.967 61.366 62.300 0.054 0.000 0.855 102 V CB 1.389 33.196 31.823 -0.027 0.000 0.995 102 V HN 0.019 nan 8.190 nan 0.000 0.424 103 W N 2.586 123.873 121.300 -0.021 0.000 2.496 103 W HA 0.723 5.383 4.660 -0.000 0.000 0.327 103 W C 0.945 177.497 176.519 0.054 0.000 1.086 103 W CA -0.146 57.198 57.345 -0.002 0.000 1.222 103 W CB 1.271 30.677 29.460 -0.090 0.000 1.304 103 W HN 0.764 nan 8.180 nan 0.000 0.547 104 G N 0.249 109.225 108.800 0.292 0.000 2.570 104 G HA2 0.193 4.153 3.960 -0.000 0.000 0.276 104 G HA3 0.193 4.153 3.960 -0.000 0.000 0.276 104 G C 0.873 175.994 174.900 0.370 0.000 1.346 104 G CA 0.197 45.458 45.100 0.269 0.000 1.034 104 G HN 0.511 nan 8.290 nan 0.000 0.512 105 S N -1.548 114.330 115.700 0.296 0.000 2.458 105 S HA 0.375 4.845 4.470 -0.000 0.000 0.223 105 S C 1.109 175.920 174.600 0.351 0.000 1.019 105 S CA 1.227 59.594 58.200 0.279 0.000 0.937 105 S CB -0.638 62.659 63.200 0.161 0.000 0.788 105 S HN 2.417 nan 8.310 nan 0.000 0.511 106 G N -0.550 108.415 108.800 0.276 0.000 2.697 106 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 106 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 106 G C -0.594 174.287 174.900 -0.032 0.000 1.179 106 G CA -0.283 44.761 45.100 -0.093 0.000 0.765 106 G HN 0.616 nan 8.290 nan 0.000 0.649 107 T N 0.068 114.589 114.554 -0.055 0.000 2.928 107 T HA 0.785 5.135 4.350 -0.000 0.000 0.296 107 T C 0.378 175.081 174.700 0.005 0.000 1.000 107 T CA 0.820 62.919 62.100 -0.003 0.000 0.989 107 T CB 1.052 69.933 68.868 0.020 0.000 1.005 107 T HN 2.144 nan 8.240 nan 0.000 0.442 108 A N 4.480 127.296 122.820 -0.007 0.000 2.396 108 A HA 0.585 4.905 4.320 -0.000 0.000 0.279 108 A C -0.016 177.577 177.584 0.015 0.000 1.165 108 A CA -0.276 51.769 52.037 0.012 0.000 0.824 108 A CB -0.009 18.982 19.000 -0.014 0.000 1.100 108 A HN 0.731 nan 8.150 nan 0.000 0.516 109 V N 3.749 123.711 119.914 0.079 0.000 2.370 109 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 109 V C 0.270 176.410 176.094 0.076 0.000 1.023 109 V CA -0.217 62.096 62.300 0.022 0.000 0.857 109 V CB 1.625 33.395 31.823 -0.089 0.000 0.985 109 V HN 0.905 nan 8.190 nan 0.000 0.443 110 T N 4.790 119.372 114.554 0.047 0.000 2.771 110 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 110 T C -0.339 174.437 174.700 0.128 0.000 0.982 110 T CA -0.379 61.788 62.100 0.111 0.000 0.978 110 T CB 1.504 70.430 68.868 0.097 0.000 0.930 110 T HN 0.332 nan 8.240 nan 0.000 0.447 111 V N 3.097 123.097 119.914 0.142 0.000 2.384 111 V HA 0.799 4.919 4.120 -0.000 0.000 0.287 111 V C 0.017 176.193 176.094 0.137 0.000 1.020 111 V CA -0.503 61.866 62.300 0.114 0.000 0.850 111 V CB 1.299 33.162 31.823 0.067 0.000 0.987 111 V HN 0.944 nan 8.190 nan 0.000 0.436 112 S N 2.518 118.298 115.700 0.135 0.000 2.552 112 S HA 0.351 4.821 4.470 -0.000 0.000 0.272 112 S C 0.830 175.408 174.600 -0.037 0.000 1.150 112 S CA 0.144 58.375 58.200 0.051 0.000 0.849 112 S CB 2.102 65.352 63.200 0.084 0.000 1.113 112 S HN 0.974 nan 8.310 nan 0.000 0.458 113 S N 2.337 117.974 115.700 -0.105 0.000 2.489 113 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 113 S C 1.052 175.531 174.600 -0.201 0.000 0.995 113 S CA 0.391 58.523 58.200 -0.114 0.000 0.934 113 S CB -0.565 62.577 63.200 -0.096 0.000 0.771 113 S HN 1.252 nan 8.310 nan 0.000 0.522 114 A N 1.571 124.149 122.820 -0.403 0.000 2.448 114 A HA 0.545 4.865 4.320 -0.000 0.000 0.239 114 A C 0.378 177.660 177.584 -0.503 0.000 1.080 114 A CA -0.222 51.444 52.037 -0.618 0.000 0.779 114 A CB 0.094 18.377 19.000 -1.195 0.000 1.026 114 A HN 0.406 nan 8.150 nan 0.000 0.499 115 S N -0.034 115.502 115.700 -0.273 0.000 2.501 115 S HA 0.467 4.937 4.470 -0.000 0.000 0.301 115 S C 0.064 174.816 174.600 0.253 0.000 1.096 115 S CA -0.507 57.707 58.200 0.024 0.000 1.063 115 S CB 1.424 64.637 63.200 0.022 0.000 1.042 115 S HN 0.769 nan 8.310 nan 0.000 0.494 116 T N 3.648 118.446 114.554 0.406 0.000 2.891 116 T HA 0.095 4.445 4.350 -0.000 0.000 0.296 116 T C 0.046 174.927 174.700 0.301 0.000 1.025 116 T CA 0.694 63.051 62.100 0.428 0.000 1.149 116 T CB -0.203 68.811 68.868 0.244 0.000 1.007 116 T HN 0.536 nan 8.240 nan 0.000 0.528 117 K N 1.615 122.221 120.400 0.344 0.000 2.557 117 K HA 0.524 4.844 4.320 -0.000 0.000 0.261 117 K C -0.220 176.508 176.600 0.213 0.000 0.932 117 K CA -0.783 55.643 56.287 0.232 0.000 0.829 117 K CB 1.695 34.296 32.500 0.168 0.000 1.358 117 K HN 0.710 nan 8.250 nan 0.000 0.430 118 G N 3.052 111.946 108.800 0.157 0.000 2.476 118 G HA2 0.465 4.424 3.960 -0.000 0.000 0.269 118 G HA3 0.465 4.424 3.960 -0.000 0.000 0.269 118 G C -2.550 172.347 174.900 -0.005 0.000 1.195 118 G CA -1.207 43.942 45.100 0.083 0.000 0.843 118 G HN 0.379 nan 8.290 nan 0.000 0.545 119 P HA 0.258 nan 4.420 nan 0.000 0.274 119 P C -0.281 176.961 177.300 -0.097 0.000 1.237 119 P CA -0.407 62.671 63.100 -0.036 0.000 0.793 119 P CB 1.121 32.751 31.700 -0.116 0.000 0.977 120 S N 0.050 115.663 115.700 -0.146 0.000 2.541 120 S HA 0.420 4.890 4.470 -0.000 0.000 0.283 120 S C -0.307 173.898 174.600 -0.658 0.000 1.196 120 S CA -0.554 57.404 58.200 -0.403 0.000 1.062 120 S CB 0.566 63.513 63.200 -0.422 0.000 1.009 120 S HN 0.155 nan 8.310 nan 0.000 0.502 121 V N 4.609 124.091 119.914 -0.720 0.000 2.350 121 V HA 0.482 4.602 4.120 -0.000 0.000 0.285 121 V C -1.152 174.614 176.094 -0.547 0.000 1.014 121 V CA -0.567 61.424 62.300 -0.514 0.000 0.831 121 V CB 0.296 31.959 31.823 -0.267 0.000 1.000 121 V HN 0.703 nan 8.190 nan 0.000 0.433 122 F N 6.056 126.026 119.950 0.035 0.000 2.458 122 F HA 0.655 5.182 4.527 -0.000 0.000 0.330 122 F C -2.055 173.781 175.800 0.059 0.000 1.082 122 F CA -3.138 54.888 58.000 0.042 0.000 0.995 122 F CB 1.408 40.433 39.000 0.042 0.000 1.170 122 F HN 0.267 nan 8.300 nan 0.000 0.478 123 P HA 0.188 nan 4.420 nan 0.000 0.275 123 P C -0.822 176.591 177.300 0.187 0.000 1.227 123 P CA -0.067 63.151 63.100 0.197 0.000 0.781 123 P CB 0.881 32.679 31.700 0.163 0.000 0.906 124 L N 2.301 123.635 121.223 0.185 0.000 2.321 124 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 124 L C 0.830 177.769 176.870 0.116 0.000 1.050 124 L CA -0.778 54.146 54.840 0.140 0.000 0.893 124 L CB 0.592 42.739 42.059 0.146 0.000 1.272 124 L HN 0.361 nan 8.230 nan 0.000 0.435 125 A N 4.967 127.842 122.820 0.093 0.000 2.388 125 A HA 0.611 4.931 4.320 -0.000 0.000 0.257 125 A C -2.193 175.419 177.584 0.048 0.000 1.095 125 A CA -1.142 50.943 52.037 0.079 0.000 0.791 125 A CB -0.212 18.831 19.000 0.072 0.000 1.029 125 A HN 0.390 nan 8.150 nan 0.000 0.489 126 P HA 0.088 nan 4.420 nan 0.000 0.265 126 P C 0.104 177.413 177.300 0.015 0.000 1.193 126 P CA 0.038 63.141 63.100 0.005 0.000 0.765 126 P CB 0.570 32.269 31.700 -0.002 0.000 0.823 127 S N 1.819 117.523 115.700 0.007 0.000 2.549 127 S HA 0.048 4.518 4.470 -0.000 0.000 0.286 127 S C 1.526 176.132 174.600 0.011 0.000 1.314 127 S CA 0.184 58.390 58.200 0.010 0.000 1.062 127 S CB -0.057 63.147 63.200 0.005 0.000 0.865 127 S HN 0.489 nan 8.310 nan 0.000 0.498 128 S N 3.229 118.937 115.700 0.014 0.000 2.474 128 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 128 S C 1.121 175.727 174.600 0.010 0.000 0.997 128 S CA 0.761 58.970 58.200 0.014 0.000 0.949 128 S CB -0.941 62.268 63.200 0.015 0.000 0.766 128 S HN 1.091 nan 8.310 nan 0.000 0.517 135 T N 1.376 115.920 114.554 -0.015 0.000 2.829 135 T HA 0.758 5.108 4.350 -0.000 0.000 0.280 135 T C -0.345 174.334 174.700 -0.035 0.000 0.999 135 T CA 0.487 62.570 62.100 -0.028 0.000 0.983 135 T CB 1.662 70.512 68.868 -0.029 0.000 0.968 135 T HN 0.959 nan 8.240 nan 0.000 0.446 136 A N 1.944 124.730 122.820 -0.058 0.000 2.356 136 A HA 0.977 5.297 4.320 -0.000 0.000 0.323 136 A C -0.277 177.243 177.584 -0.107 0.000 1.119 136 A CA -0.734 51.263 52.037 -0.066 0.000 0.790 136 A CB 1.267 20.230 19.000 -0.061 0.000 1.273 136 A HN 1.022 nan 8.150 nan 0.000 0.452 141 G N -1.548 107.337 108.800 0.143 0.000 2.428 141 G HA2 0.575 4.535 3.960 -0.000 0.000 0.304 141 G HA3 0.575 4.535 3.960 -0.000 0.000 0.304 141 G C -2.075 173.115 174.900 0.484 0.000 1.303 141 G CA -0.105 45.217 45.100 0.369 0.000 0.825 141 G HN 0.886 nan 8.290 nan 0.000 0.484 142 c N -0.351 118.514 118.600 0.442 0.000 2.482 142 c HA 0.694 5.264 4.570 -0.000 0.000 0.317 142 c C -0.370 173.841 174.090 0.202 0.000 1.197 142 c CA -0.576 55.893 56.329 0.234 0.000 1.432 142 c CB 0.674 43.210 42.510 0.044 0.000 2.062 142 c HN 0.819 nan 8.230 nan 0.000 0.471 143 L N 4.679 126.015 121.223 0.188 0.000 2.264 143 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 143 L C -0.565 176.384 176.870 0.131 0.000 1.044 143 L CA 0.283 55.243 54.840 0.199 0.000 0.807 143 L CB 0.991 43.212 42.059 0.269 0.000 1.192 143 L HN 0.511 nan 8.230 nan 0.000 0.425 144 V N 6.072 126.063 119.914 0.129 0.000 2.294 144 V HA 0.439 4.558 4.120 -0.000 0.000 0.272 144 V C 0.052 176.264 176.094 0.198 0.000 1.027 144 V CA -0.593 61.750 62.300 0.072 0.000 0.823 144 V CB 0.724 32.566 31.823 0.031 0.000 1.030 144 V HN 0.754 nan 8.190 nan 0.000 0.457 145 K N 2.866 123.352 120.400 0.144 0.000 2.259 145 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 145 K C -0.796 175.912 176.600 0.181 0.000 0.936 145 K CA -0.544 55.865 56.287 0.203 0.000 0.810 145 K CB 1.205 33.874 32.500 0.281 0.000 1.143 145 K HN 0.581 nan 8.250 nan 0.000 0.427 146 D N 1.913 122.384 120.400 0.118 0.000 2.737 146 D HA -0.196 4.444 4.640 -0.000 0.000 0.243 146 D C -1.285 175.080 176.300 0.108 0.000 1.109 146 D CA 1.175 55.215 54.000 0.068 0.000 0.702 146 D CB -1.487 39.367 40.800 0.090 0.000 1.068 146 D HN 0.498 nan 8.370 nan 0.000 0.432 147 Y N -1.480 118.850 120.300 0.051 0.000 2.587 147 Y HA 0.818 5.368 4.550 -0.000 0.000 0.337 147 Y C -0.839 175.204 175.900 0.237 0.000 1.065 147 Y CA -1.713 56.369 58.100 -0.030 0.000 1.126 147 Y CB 1.594 39.828 38.460 -0.376 0.000 1.279 147 Y HN -0.037 nan 8.280 nan 0.000 0.489 148 F N 2.868 122.943 119.950 0.209 0.000 2.654 148 F HA 0.625 5.152 4.527 -0.000 0.000 0.314 148 F C -3.051 172.989 175.800 0.399 0.000 1.116 148 F CA -2.153 56.031 58.000 0.307 0.000 1.017 148 F CB 2.143 41.249 39.000 0.178 0.000 1.285 148 F HN 0.424 nan 8.300 nan 0.000 0.448 149 P HA 0.218 nan 4.420 nan 0.000 0.302 149 P C -0.944 176.303 177.300 -0.088 0.000 1.307 149 P CA -0.210 62.384 63.100 -0.844 0.000 0.754 149 P CB 0.767 31.939 31.700 -0.881 0.000 1.298 150 E N 0.099 120.096 120.200 -0.339 0.000 2.404 150 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 150 E C -1.836 174.711 176.600 -0.088 0.000 1.074 150 E CA -0.911 55.380 56.400 -0.182 0.000 0.917 150 E CB -0.411 29.055 29.700 -0.389 0.000 0.965 150 E HN 0.424 nan 8.360 nan 0.000 0.433 151 P HA 0.275 nan 4.420 nan 0.000 0.290 151 P C -1.090 176.202 177.300 -0.012 0.000 1.307 151 P CA -0.654 62.440 63.100 -0.011 0.000 0.948 151 P CB 1.214 32.888 31.700 -0.044 0.000 1.312 152 V N -3.109 116.717 119.914 -0.146 0.000 3.019 152 V HA 0.911 5.031 4.120 -0.000 0.000 0.317 152 V C -0.183 175.835 176.094 -0.126 0.000 1.094 152 V CA -0.746 61.425 62.300 -0.216 0.000 1.000 152 V CB 1.202 32.712 31.823 -0.521 0.000 1.060 152 V HN 0.764 nan 8.190 nan 0.000 0.443 153 T N -0.240 114.247 114.554 -0.111 0.000 2.888 153 T HA 0.873 5.223 4.350 -0.000 0.000 0.284 153 T C -0.437 174.203 174.700 -0.100 0.000 1.017 153 T CA -0.615 61.436 62.100 -0.081 0.000 1.022 153 T CB 1.623 70.452 68.868 -0.064 0.000 1.013 153 T HN 0.871 nan 8.240 nan 0.000 0.465 163 S N -0.636 115.080 115.700 0.026 0.000 3.270 163 S HA -0.194 4.276 4.470 -0.000 0.000 0.293 163 S C 1.259 175.872 174.600 0.023 0.000 1.278 163 S CA 2.036 60.240 58.200 0.007 0.000 1.038 163 S CB -1.266 61.937 63.200 0.004 0.000 1.218 163 S HN 1.206 nan 8.310 nan 0.000 0.659 164 G N -0.463 108.369 108.800 0.054 0.000 2.176 164 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.232 164 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.232 164 G C 0.820 175.759 174.900 0.065 0.000 0.986 164 G CA 0.888 46.024 45.100 0.060 0.000 0.643 164 G HN 1.639 nan 8.290 nan 0.000 0.522 165 A N -0.792 122.069 122.820 0.067 0.000 2.015 165 A HA 0.521 4.841 4.320 -0.000 0.000 0.219 165 A C 1.236 178.865 177.584 0.075 0.000 1.163 165 A CA 1.700 53.772 52.037 0.058 0.000 0.646 165 A CB 0.018 19.046 19.000 0.046 0.000 0.806 165 A HN 1.358 nan 8.150 nan 0.000 0.448 166 L N 0.786 122.084 121.223 0.124 0.000 2.276 166 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 166 L C 0.857 177.791 176.870 0.107 0.000 1.024 166 L CA 0.902 55.816 54.840 0.124 0.000 0.826 166 L CB 1.359 43.537 42.059 0.198 0.000 1.211 166 L HN 0.276 nan 8.230 nan 0.000 0.422 167 T N -0.793 113.783 114.554 0.037 0.000 3.010 167 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 167 T C 0.803 175.466 174.700 -0.060 0.000 0.963 167 T CA 0.473 62.578 62.100 0.007 0.000 0.952 167 T CB -0.214 68.661 68.868 0.011 0.000 1.182 167 T HN 0.499 nan 8.240 nan 0.000 0.495 168 S N 1.251 116.915 115.700 -0.060 0.000 2.525 168 S HA 0.484 4.954 4.470 -0.000 0.000 0.285 168 S C 0.983 175.486 174.600 -0.163 0.000 1.283 168 S CA 0.769 58.914 58.200 -0.092 0.000 1.072 168 S CB -0.989 62.176 63.200 -0.057 0.000 0.867 168 S HN 1.545 nan 8.310 nan 0.000 0.492 172 H N 1.890 120.876 119.070 -0.139 0.000 2.658 172 H HA 0.586 5.142 4.556 -0.000 0.000 0.337 172 H C -0.705 174.476 175.328 -0.244 0.000 1.009 172 H CA -0.434 55.461 56.048 -0.255 0.000 1.231 172 H CB 2.336 31.843 29.762 -0.425 0.000 1.508 172 H HN 0.576 nan 8.280 nan 0.000 0.517 173 T N 4.892 119.394 114.554 -0.086 0.000 2.772 173 T HA 0.298 4.648 4.350 -0.000 0.000 0.288 173 T C 0.309 174.963 174.700 -0.076 0.000 0.994 173 T CA -0.510 61.596 62.100 0.010 0.000 0.951 173 T CB 0.125 69.047 68.868 0.089 0.000 0.933 173 T HN 0.181 nan 8.240 nan 0.000 0.447 174 F N 3.565 123.593 119.950 0.130 0.000 2.410 174 F HA 0.362 4.889 4.527 -0.000 0.000 0.334 174 F C -1.562 174.298 175.800 0.100 0.000 1.134 174 F CA -2.100 55.962 58.000 0.102 0.000 1.227 174 F CB 0.057 39.115 39.000 0.096 0.000 1.194 174 F HN 0.342 nan 8.300 nan 0.000 0.571 175 P HA 0.113 nan 4.420 nan 0.000 0.267 175 P C -1.006 176.429 177.300 0.225 0.000 1.200 175 P CA -0.232 62.987 63.100 0.199 0.000 0.772 175 P CB 0.409 32.208 31.700 0.166 0.000 0.855 176 A N 2.638 125.582 122.820 0.205 0.000 2.445 176 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 176 A C 0.209 177.938 177.584 0.241 0.000 1.075 176 A CA -0.217 51.968 52.037 0.246 0.000 0.777 176 A CB -0.186 18.964 19.000 0.250 0.000 1.013 176 A HN 0.468 nan 8.150 nan 0.000 0.493 177 V N 0.913 120.957 119.914 0.216 0.000 2.667 177 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 177 V C -0.281 175.879 176.094 0.110 0.000 1.048 177 V CA -1.126 61.268 62.300 0.156 0.000 0.928 177 V CB 1.340 33.209 31.823 0.076 0.000 1.004 177 V HN 0.854 nan 8.190 nan 0.000 0.444 178 L N 4.044 125.267 121.223 -0.001 0.000 2.281 178 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 178 L C 0.338 177.091 176.870 -0.196 0.000 1.074 178 L CA 0.431 55.090 54.840 -0.303 0.000 0.817 178 L CB 0.620 42.501 42.059 -0.297 0.000 1.168 178 L HN 0.918 nan 8.230 nan 0.000 0.434 179 Q N 2.165 121.831 119.800 -0.223 0.000 2.317 179 Q HA 0.394 4.734 4.340 -0.000 0.000 0.229 179 Q C 0.549 176.469 176.000 -0.135 0.000 0.984 179 Q CA -0.313 55.408 55.803 -0.136 0.000 0.911 179 Q CB 0.865 29.537 28.738 -0.112 0.000 1.217 179 Q HN 0.857 nan 8.270 nan 0.000 0.501 183 G N 1.612 110.287 108.800 -0.209 0.000 2.195 183 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 183 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 183 G C -0.106 174.579 174.900 -0.358 0.000 0.984 183 G CA 0.210 45.134 45.100 -0.293 0.000 0.633 183 G HN 0.695 nan 8.290 nan 0.000 0.525 184 L N 0.036 121.098 121.223 -0.269 0.000 2.360 184 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 184 L C 0.678 177.340 176.870 -0.347 0.000 1.057 184 L CA -1.430 53.290 54.840 -0.201 0.000 0.803 184 L CB 0.722 42.727 42.059 -0.089 0.000 1.207 184 L HN 0.090 nan 8.230 nan 0.000 0.445 185 Y N 0.067 120.169 120.300 -0.330 0.000 2.374 185 Y HA 0.458 5.007 4.550 -0.000 0.000 0.322 185 Y C 0.541 176.147 175.900 -0.491 0.000 1.275 185 Y CA -0.016 57.786 58.100 -0.496 0.000 1.307 185 Y CB 1.741 39.705 38.460 -0.828 0.000 1.282 185 Y HN 0.472 nan 8.280 nan 0.000 0.509 186 S N 1.560 117.246 115.700 -0.023 0.000 2.537 186 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 186 S C -1.947 172.790 174.600 0.228 0.000 1.142 186 S CA -0.658 57.618 58.200 0.126 0.000 0.870 186 S CB 0.683 63.937 63.200 0.090 0.000 1.112 186 S HN 0.594 nan 8.310 nan 0.000 0.466 187 L N 0.601 121.999 121.223 0.291 0.000 2.568 187 L HA 0.922 5.262 4.340 -0.000 0.000 0.257 187 L C -0.732 176.281 176.870 0.239 0.000 1.024 187 L CA -0.490 54.507 54.840 0.262 0.000 0.854 187 L CB 1.462 43.701 42.059 0.300 0.000 1.460 187 L HN 0.426 nan 8.230 nan 0.000 0.409 188 S N 0.059 115.920 115.700 0.270 0.000 2.568 188 S HA 0.824 5.293 4.470 -0.000 0.000 0.302 188 S C -0.930 173.933 174.600 0.438 0.000 1.082 188 S CA -0.580 57.797 58.200 0.296 0.000 1.009 188 S CB 1.713 65.043 63.200 0.217 0.000 1.069 188 S HN 0.852 nan 8.310 nan 0.000 0.500 189 S N 1.733 117.667 115.700 0.390 0.000 2.561 189 S HA 0.744 5.214 4.470 -0.000 0.000 0.303 189 S C -0.736 174.162 174.600 0.498 0.000 1.110 189 S CA -0.605 57.862 58.200 0.444 0.000 1.034 189 S CB 0.407 63.864 63.200 0.427 0.000 1.010 189 S HN 0.694 nan 8.310 nan 0.000 0.482 190 V N 2.429 122.546 119.914 0.338 0.000 3.074 190 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 190 V C -0.602 175.365 176.094 -0.212 0.000 1.117 190 V CA -0.748 61.628 62.300 0.127 0.000 1.014 190 V CB 1.510 33.455 31.823 0.204 0.000 1.057 190 V HN 0.703 nan 8.190 nan 0.000 0.438 191 V N 1.927 121.570 119.914 -0.452 0.000 2.888 191 V HA 0.823 4.943 4.120 -0.000 0.000 0.309 191 V C -0.057 175.798 176.094 -0.399 0.000 1.114 191 V CA 0.477 62.443 62.300 -0.558 0.000 0.940 191 V CB 2.668 33.907 31.823 -0.973 0.000 1.021 191 V HN 1.448 nan 8.190 nan 0.000 0.426 192 T N 3.504 117.878 114.554 -0.299 0.000 2.867 192 T HA 0.844 5.194 4.350 -0.000 0.000 0.282 192 T C -0.370 174.185 174.700 -0.242 0.000 1.000 192 T CA -0.165 61.802 62.100 -0.222 0.000 1.042 192 T CB 1.437 70.234 68.868 -0.119 0.000 0.973 192 T HN 1.606 nan 8.240 nan 0.000 0.465 193 V N -1.613 118.168 119.914 -0.222 0.000 3.202 193 V HA 0.803 4.922 4.120 -0.000 0.000 0.306 193 V C -3.280 172.763 176.094 -0.085 0.000 1.283 193 V CA -3.252 58.946 62.300 -0.169 0.000 1.065 193 V CB 1.341 33.001 31.823 -0.273 0.000 1.079 193 V HN 0.659 nan 8.190 nan 0.000 0.448 194 P HA 0.289 nan 4.420 nan 0.000 0.267 194 P C 0.825 178.128 177.300 0.006 0.000 1.205 194 P CA 0.373 63.472 63.100 -0.002 0.000 0.765 194 P CB 1.027 32.741 31.700 0.023 0.000 0.828 195 S N 2.233 117.932 115.700 -0.002 0.000 2.392 195 S HA -0.205 4.264 4.470 -0.000 0.000 0.232 195 S C 1.929 176.545 174.600 0.027 0.000 1.041 195 S CA 2.122 60.327 58.200 0.008 0.000 1.026 195 S CB -0.863 62.339 63.200 0.003 0.000 0.845 195 S HN 0.707 nan 8.310 nan 0.000 0.465 196 S N 1.939 117.655 115.700 0.027 0.000 2.400 196 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 196 S C 1.927 176.556 174.600 0.048 0.000 1.025 196 S CA 1.427 59.646 58.200 0.031 0.000 0.993 196 S CB -0.733 62.481 63.200 0.023 0.000 0.808 196 S HN 0.673 nan 8.310 nan 0.000 0.478 197 S N 2.084 117.829 115.700 0.074 0.000 2.461 197 S HA 0.171 4.641 4.470 -0.000 0.000 0.228 197 S C 1.774 176.456 174.600 0.135 0.000 1.005 197 S CA 0.437 58.701 58.200 0.106 0.000 0.942 197 S CB -0.883 62.422 63.200 0.176 0.000 0.776 197 S HN 0.545 nan 8.310 nan 0.000 0.514 198 L N 1.163 122.469 121.223 0.138 0.000 2.261 198 L HA -0.021 4.319 4.340 -0.000 0.000 0.216 198 L C 2.750 179.681 176.870 0.101 0.000 1.114 198 L CA 1.131 56.062 54.840 0.152 0.000 0.777 198 L CB -1.048 41.069 42.059 0.097 0.000 0.910 198 L HN 0.561 nan 8.230 nan 0.000 0.440 199 G N -0.559 108.280 108.800 0.065 0.000 2.411 199 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.213 199 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.213 199 G C 0.879 175.795 174.900 0.026 0.000 1.166 199 G CA 0.763 45.888 45.100 0.042 0.000 0.802 199 G HN 0.413 nan 8.290 nan 0.000 0.533 206 Y N 2.315 122.691 120.300 0.127 0.000 2.338 206 Y HA 0.742 5.292 4.550 -0.000 0.000 0.333 206 Y C -0.018 176.054 175.900 0.287 0.000 0.968 206 Y CA -1.082 57.157 58.100 0.232 0.000 1.123 206 Y CB 1.303 39.891 38.460 0.213 0.000 1.165 206 Y HN 0.473 nan 8.280 nan 0.000 0.452 207 I N 3.892 124.701 120.570 0.399 0.000 2.499 207 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 207 I C -0.656 175.386 176.117 -0.125 0.000 1.048 207 I CA -0.942 60.437 61.300 0.131 0.000 1.062 207 I CB 1.417 39.443 38.000 0.043 0.000 1.238 207 I HN 0.699 nan 8.210 nan 0.000 0.426 208 c N 3.182 121.448 118.600 -0.557 0.000 2.369 208 c HA 0.580 5.150 4.570 -0.000 0.000 0.358 208 c C -0.167 173.612 174.090 -0.517 0.000 1.274 208 c CA -0.781 54.898 56.329 -1.084 0.000 1.935 208 c CB -0.554 41.132 42.510 -1.373 0.000 2.431 208 c HN 0.782 nan 8.230 nan 0.000 0.545 209 N N 2.066 120.506 118.700 -0.434 0.000 2.444 209 N HA 0.583 5.323 4.740 -0.000 0.000 0.262 209 N C -0.994 174.375 175.510 -0.234 0.000 0.974 209 N CA -0.481 52.419 53.050 -0.249 0.000 0.933 209 N CB 1.730 40.118 38.487 -0.166 0.000 1.137 209 N HN 0.647 nan 8.380 nan 0.000 0.498 210 V N 2.107 121.903 119.914 -0.196 0.000 2.459 210 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 210 V C -0.402 175.613 176.094 -0.132 0.000 1.029 210 V CA -0.789 61.405 62.300 -0.177 0.000 0.874 210 V CB 1.441 33.152 31.823 -0.188 0.000 0.985 210 V HN 0.656 nan 8.190 nan 0.000 0.438 211 N N 1.753 120.383 118.700 -0.118 0.000 2.314 211 N HA 0.435 5.175 4.740 -0.000 0.000 0.294 211 N C -1.050 174.428 175.510 -0.054 0.000 1.029 211 N CA -0.568 52.433 53.050 -0.081 0.000 0.845 211 N CB 1.383 39.824 38.487 -0.077 0.000 1.321 211 N HN 0.823 nan 8.380 nan 0.000 0.481 212 H N 2.121 121.099 119.070 -0.154 0.000 2.970 212 H HA 0.235 4.791 4.556 -0.000 0.000 0.315 212 H C -0.049 175.219 175.328 -0.100 0.000 0.992 212 H CA -0.321 55.630 56.048 -0.162 0.000 1.363 212 H CB 0.857 30.516 29.762 -0.172 0.000 1.532 212 H HN 0.513 nan 8.280 nan 0.000 0.514 213 K N 3.339 123.546 120.400 -0.323 0.000 2.103 213 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 213 K C -1.097 175.305 176.600 -0.331 0.000 1.052 213 K CA 0.615 56.746 56.287 -0.259 0.000 0.945 213 K CB -0.455 31.936 32.500 -0.182 0.000 0.722 213 K HN 0.437 nan 8.250 nan 0.000 0.443 214 P HA -0.142 nan 4.420 nan 0.000 0.223 214 P C 0.755 177.918 177.300 -0.229 0.000 1.144 214 P CA 1.350 64.217 63.100 -0.388 0.000 0.783 214 P CB 0.113 31.530 31.700 -0.471 0.000 0.771 215 S N -4.019 111.549 115.700 -0.220 0.000 2.701 215 S HA 0.220 4.690 4.470 -0.000 0.000 0.242 215 S C 1.025 175.627 174.600 0.003 0.000 1.025 215 S CA 0.435 58.647 58.200 0.020 0.000 1.016 215 S CB -1.386 61.960 63.200 0.244 0.000 0.977 215 S HN 0.218 nan 8.310 nan 0.000 0.546 216 N N -0.130 118.536 118.700 -0.057 0.000 2.714 216 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 216 N C 0.106 175.607 175.510 -0.014 0.000 1.117 216 N CA 1.425 54.451 53.050 -0.040 0.000 0.719 216 N CB -2.680 35.789 38.487 -0.030 0.000 1.081 216 N HN 0.618 nan 8.380 nan 0.000 0.557 217 T N -0.365 114.197 114.554 0.012 0.000 2.806 217 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 217 T C 0.145 174.837 174.700 -0.013 0.000 0.966 217 T CA -0.158 61.952 62.100 0.016 0.000 1.060 217 T CB 1.200 70.101 68.868 0.055 0.000 0.927 217 T HN 0.546 nan 8.240 nan 0.000 0.485 218 K N 3.048 123.428 120.400 -0.033 0.000 2.668 218 K HA 0.567 4.886 4.320 -0.000 0.000 0.246 218 K C -1.735 174.828 176.600 -0.062 0.000 0.976 218 K CA -0.480 55.776 56.287 -0.052 0.000 0.902 218 K CB 1.173 33.645 32.500 -0.046 0.000 1.172 218 K HN 0.367 nan 8.250 nan 0.000 0.452 219 V N 2.893 122.756 119.914 -0.084 0.000 2.656 219 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 219 V C -0.991 175.038 176.094 -0.110 0.000 1.051 219 V CA -0.887 61.358 62.300 -0.092 0.000 0.893 219 V CB 2.069 33.825 31.823 -0.111 0.000 0.999 219 V HN 0.709 nan 8.190 nan 0.000 0.426 220 D N 3.093 123.438 120.400 -0.092 0.000 2.308 220 D HA 0.555 5.195 4.640 -0.000 0.000 0.242 220 D C -0.483 175.765 176.300 -0.087 0.000 1.059 220 D CA -0.480 53.460 54.000 -0.100 0.000 0.830 220 D CB 1.993 42.751 40.800 -0.070 0.000 1.161 220 D HN 0.358 nan 8.370 nan 0.000 0.494 221 K N 1.589 121.924 120.400 -0.108 0.000 2.450 221 K HA 0.258 4.578 4.320 -0.000 0.000 0.257 221 K C -0.709 175.883 176.600 -0.013 0.000 0.953 221 K CA -0.740 55.511 56.287 -0.060 0.000 0.844 221 K CB 1.087 33.543 32.500 -0.073 0.000 1.103 221 K HN 0.118 nan 8.250 nan 0.000 0.429 222 K N 3.904 124.323 120.400 0.031 0.000 2.297 222 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 222 K C -0.674 176.002 176.600 0.126 0.000 1.053 222 K CA -0.526 55.811 56.287 0.083 0.000 0.940 222 K CB 0.699 33.237 32.500 0.065 0.000 1.019 222 K HN 0.391 nan 8.250 nan 0.000 0.475 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.138 63.100 0.063 0.000 0.800 227 P CB 0.000 31.734 31.700 0.057 0.000 0.726