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 3n0s_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXNDIVAS TQLPNTIKTI TNDLRKLGLK KGXTVIVHSS LSSIGWISGG DATA SEQUENCE AVAVVEALXE VITEEGTIIX PTQSSDLSDP KHWSRPPVPE EWWQIIRDNV DATA SEQUENCE PAFEPHITPT RAXGKVVECF RTYPNVVRSN HPLGSFAAWG RHAEEITVNQ DATA SEQUENCE SLSXSLGEES PLRKIYDLDG YILLIGVGYD SNTSVALSEV RSGACELIKV DATA SEQUENCE GAPIIENGER VWKEFVDXDY DSDKFVEIGV EFEQKGTVTX GKIGNAKCRL DATA SEQUENCE XKQRDIVDFG TEWFRK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.615 174.600 0.025 0.000 1.055 -2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 -2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 -1 N N 1.536 120.251 118.700 0.025 0.000 2.236 -1 N HA 0.401 5.138 4.740 -0.005 0.000 0.196 -1 N C 0.618 176.149 175.510 0.035 0.000 1.114 -1 N CA 0.517 53.585 53.050 0.029 0.000 0.859 -1 N CB 0.638 39.139 38.487 0.023 0.000 0.982 -1 N HN 0.752 nan 8.380 nan 0.000 0.493 3 D N 1.567 121.981 120.400 0.024 0.000 2.144 3 D HA 0.121 4.758 4.640 -0.005 0.000 0.200 3 D C 1.915 178.240 176.300 0.042 0.000 0.978 3 D CA 0.802 54.818 54.000 0.026 0.000 0.833 3 D CB 0.439 41.254 40.800 0.025 0.000 0.961 3 D HN 0.376 nan 8.370 nan 0.000 0.470 4 I N 0.358 120.968 120.570 0.066 0.000 2.252 4 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 4 I C 2.426 178.616 176.117 0.122 0.000 1.102 4 I CA 0.484 61.846 61.300 0.103 0.000 1.385 4 I CB 0.048 38.134 38.000 0.144 0.000 1.064 4 I HN -0.146 nan 8.210 nan 0.000 0.414 5 V N 0.862 120.828 119.914 0.085 0.000 2.295 5 V HA -0.302 3.815 4.120 -0.005 0.000 0.246 5 V C 2.665 178.758 176.094 -0.002 0.000 1.049 5 V CA 2.026 64.326 62.300 0.001 0.000 1.024 5 V CB -0.997 30.733 31.823 -0.156 0.000 0.648 5 V HN 0.502 nan 8.190 nan 0.000 0.447 6 A N 0.515 123.333 122.820 -0.003 0.000 2.024 6 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 6 A C 2.416 180.008 177.584 0.013 0.000 1.164 6 A CA 2.054 54.089 52.037 -0.003 0.000 0.643 6 A CB -0.651 18.347 19.000 -0.003 0.000 0.806 6 A HN 0.708 nan 8.150 nan 0.000 0.451 7 S N -1.194 114.524 115.700 0.030 0.000 2.607 7 S HA 0.071 4.538 4.470 -0.005 0.000 0.224 7 S C 0.488 175.113 174.600 0.041 0.000 0.969 7 S CA 0.710 58.931 58.200 0.034 0.000 0.927 7 S CB -0.479 62.745 63.200 0.040 0.000 0.772 7 S HN 0.356 nan 8.310 nan 0.000 0.533 8 T N 2.281 116.865 114.554 0.050 0.000 2.807 8 T HA 0.395 4.742 4.350 -0.005 0.000 0.279 8 T C 0.372 175.096 174.700 0.040 0.000 0.993 8 T CA -0.752 61.386 62.100 0.063 0.000 0.970 8 T CB 1.874 70.815 68.868 0.121 0.000 0.950 8 T HN 0.026 nan 8.240 nan 0.000 0.441 9 Q N 1.477 121.299 119.800 0.037 0.000 2.033 9 Q HA 0.257 4.594 4.340 -0.005 0.000 0.196 9 Q C 0.286 176.303 176.000 0.028 0.000 0.970 9 Q CA 0.997 56.814 55.803 0.024 0.000 0.828 9 Q CB 0.196 28.947 28.738 0.021 0.000 0.895 9 Q HN 0.554 nan 8.270 nan 0.000 0.440 10 L N 0.756 122.007 121.223 0.047 0.000 2.393 10 L HA 0.397 4.734 4.340 -0.005 0.000 0.260 10 L C -2.412 174.524 176.870 0.111 0.000 1.002 10 L CA -2.246 52.630 54.840 0.060 0.000 0.818 10 L CB 2.152 44.238 42.059 0.044 0.000 1.369 10 L HN -0.072 nan 8.230 nan 0.000 0.412 11 P HA 0.037 nan 4.420 nan 0.000 0.266 11 P C -1.166 176.228 177.300 0.156 0.000 1.195 11 P CA -0.130 63.140 63.100 0.284 0.000 0.768 11 P CB 0.265 32.181 31.700 0.361 0.000 0.838 12 N N 1.221 119.991 118.700 0.117 0.000 2.514 12 N HA 0.261 4.998 4.740 -0.005 0.000 0.277 12 N C 0.249 175.746 175.510 -0.022 0.000 1.126 12 N CA 0.246 53.309 53.050 0.021 0.000 0.978 12 N CB 0.847 39.323 38.487 -0.018 0.000 1.106 12 N HN 0.492 nan 8.380 nan 0.000 0.461 13 T N -2.341 112.201 114.554 -0.021 0.000 2.887 13 T HA 0.438 4.785 4.350 -0.005 0.000 0.292 13 T C 1.584 176.259 174.700 -0.041 0.000 1.087 13 T CA -0.788 61.293 62.100 -0.031 0.000 1.009 13 T CB 0.797 69.668 68.868 0.004 0.000 1.203 13 T HN 0.272 nan 8.240 nan 0.000 0.518 14 I N 0.722 121.267 120.570 -0.042 0.000 2.194 14 I HA -0.217 3.950 4.170 -0.005 0.000 0.246 14 I C 2.745 178.843 176.117 -0.031 0.000 1.093 14 I CA 1.569 62.844 61.300 -0.042 0.000 1.355 14 I CB -0.337 37.642 38.000 -0.034 0.000 1.046 14 I HN 0.730 nan 8.210 nan 0.000 0.413 15 K N 0.190 120.579 120.400 -0.018 0.000 2.026 15 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 15 K C 2.203 178.795 176.600 -0.013 0.000 1.048 15 K CA 2.214 58.494 56.287 -0.012 0.000 0.929 15 K CB -0.439 32.059 32.500 -0.003 0.000 0.713 15 K HN 0.515 nan 8.250 nan 0.000 0.439 16 T N -0.197 114.351 114.554 -0.011 0.000 2.788 16 T HA -0.100 4.247 4.350 -0.005 0.000 0.268 16 T C 1.983 176.672 174.700 -0.019 0.000 1.044 16 T CA 1.019 63.113 62.100 -0.009 0.000 1.139 16 T CB -0.381 68.488 68.868 0.001 0.000 0.867 16 T HN 0.088 nan 8.240 nan 0.000 0.454 17 I N 1.420 121.972 120.570 -0.030 0.000 2.252 17 I HA -0.127 4.040 4.170 -0.005 0.000 0.245 17 I C 2.985 179.077 176.117 -0.042 0.000 1.102 17 I CA 1.354 62.629 61.300 -0.041 0.000 1.385 17 I CB -0.732 37.234 38.000 -0.057 0.000 1.064 17 I HN 0.272 nan 8.210 nan 0.000 0.414 18 T N 0.415 114.945 114.554 -0.040 0.000 2.684 18 T HA -0.244 4.103 4.350 -0.005 0.000 0.267 18 T C 1.710 176.391 174.700 -0.031 0.000 1.036 18 T CA 2.164 64.241 62.100 -0.037 0.000 1.148 18 T CB -0.485 68.365 68.868 -0.030 0.000 0.863 18 T HN 0.356 nan 8.240 nan 0.000 0.436 19 N N 0.945 119.631 118.700 -0.024 0.000 2.120 19 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 19 N C 1.473 176.970 175.510 -0.023 0.000 1.024 19 N CA 1.467 54.505 53.050 -0.020 0.000 0.852 19 N CB -0.209 38.270 38.487 -0.013 0.000 1.003 19 N HN 0.194 nan 8.380 nan 0.000 0.424 20 D N 0.116 120.502 120.400 -0.024 0.000 2.117 20 D HA -0.111 4.526 4.640 -0.005 0.000 0.197 20 D C 2.001 178.281 176.300 -0.033 0.000 0.987 20 D CA 0.690 54.675 54.000 -0.025 0.000 0.829 20 D CB -0.335 40.450 40.800 -0.025 0.000 0.961 20 D HN 0.329 nan 8.370 nan 0.000 0.460 21 L N 0.429 121.628 121.223 -0.041 0.000 2.042 21 L HA -0.181 4.155 4.340 -0.005 0.000 0.210 21 L C 2.625 179.465 176.870 -0.050 0.000 1.076 21 L CA 1.263 56.073 54.840 -0.050 0.000 0.749 21 L CB -0.232 41.792 42.059 -0.058 0.000 0.893 21 L HN -0.010 nan 8.230 nan 0.000 0.432 22 R N 0.022 120.496 120.500 -0.043 0.000 2.081 22 R HA -0.155 4.181 4.340 -0.005 0.000 0.235 22 R C 2.303 178.580 176.300 -0.038 0.000 1.131 22 R CA 1.236 57.311 56.100 -0.042 0.000 0.960 22 R CB -0.233 30.048 30.300 -0.032 0.000 0.856 22 R HN 0.332 nan 8.270 nan 0.000 0.436 23 K N 0.482 120.864 120.400 -0.030 0.000 2.147 23 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 23 K C 1.953 178.536 176.600 -0.027 0.000 1.049 23 K CA 0.865 57.137 56.287 -0.025 0.000 0.936 23 K CB -0.153 32.336 32.500 -0.019 0.000 0.722 23 K HN 0.037 nan 8.250 nan 0.000 0.446 24 L N -0.328 120.875 121.223 -0.033 0.000 2.217 24 L HA -0.016 4.321 4.340 -0.005 0.000 0.211 24 L C 1.139 177.983 176.870 -0.043 0.000 1.107 24 L CA 2.076 56.896 54.840 -0.033 0.000 0.783 24 L CB 0.057 42.094 42.059 -0.035 0.000 0.919 24 L HN 0.397 nan 8.230 nan 0.000 0.442 25 G N -1.848 106.915 108.800 -0.062 0.000 2.227 25 G HA2 -0.165 3.791 3.960 -0.005 0.000 0.168 25 G HA3 -0.165 3.791 3.960 -0.005 0.000 0.168 25 G C -0.152 174.658 174.900 -0.150 0.000 1.006 25 G CA -0.019 45.027 45.100 -0.091 0.000 0.684 25 G HN 0.179 nan 8.290 nan 0.000 0.489 26 L N 1.603 122.748 121.223 -0.131 0.000 2.453 26 L HA 0.598 4.934 4.340 -0.005 0.000 0.272 26 L C 0.548 177.344 176.870 -0.123 0.000 1.182 26 L CA 0.673 55.421 54.840 -0.153 0.000 0.858 26 L CB 0.622 42.617 42.059 -0.108 0.000 1.120 26 L HN 0.222 nan 8.230 nan 0.000 0.474 27 K N 3.165 123.485 120.400 -0.134 0.000 2.480 27 K HA 0.335 4.652 4.320 -0.005 0.000 0.258 27 K C -0.987 175.583 176.600 -0.050 0.000 0.990 27 K CA -1.199 55.038 56.287 -0.084 0.000 0.857 27 K CB 1.937 34.384 32.500 -0.089 0.000 1.384 27 K HN 0.379 nan 8.250 nan 0.000 0.446 28 K N 1.089 121.475 120.400 -0.023 0.000 2.448 28 K HA 0.156 4.473 4.320 -0.005 0.000 0.278 28 K C 0.161 176.762 176.600 0.003 0.000 1.009 28 K CA 1.215 57.501 56.287 -0.001 0.000 0.995 28 K CB 0.014 32.516 32.500 0.003 0.000 0.917 28 K HN 0.761 nan 8.250 nan 0.000 0.481 32 V N 4.797 124.775 119.914 0.106 0.000 2.808 32 V HA 0.788 4.905 4.120 -0.005 0.000 0.308 32 V C -1.133 174.970 176.094 0.015 0.000 1.099 32 V CA -0.895 61.455 62.300 0.083 0.000 0.920 32 V CB 1.836 33.688 31.823 0.047 0.000 1.014 32 V HN 0.924 nan 8.190 nan 0.000 0.425 33 I N 6.681 127.249 120.570 -0.003 0.000 2.359 33 I HA 0.699 4.866 4.170 -0.005 0.000 0.294 33 I C -1.062 174.943 176.117 -0.187 0.000 0.987 33 I CA -0.341 60.907 61.300 -0.087 0.000 1.225 33 I CB 1.553 39.538 38.000 -0.027 0.000 1.366 33 I HN 0.489 nan 8.210 nan 0.000 0.466 34 V N 7.178 126.884 119.914 -0.347 0.000 2.495 34 V HA 0.507 4.623 4.120 -0.005 0.000 0.298 34 V C -0.600 175.189 176.094 -0.508 0.000 1.031 34 V CA -0.627 61.477 62.300 -0.327 0.000 0.871 34 V CB 1.565 33.217 31.823 -0.284 0.000 0.988 34 V HN 0.623 nan 8.190 nan 0.000 0.432 35 H N 2.665 121.689 119.070 -0.076 0.000 2.529 35 H HA 0.743 5.296 4.556 -0.006 0.000 0.348 35 H C -0.395 174.889 175.328 -0.074 0.000 1.079 35 H CA -0.372 55.636 56.048 -0.067 0.000 1.198 35 H CB 2.317 32.045 29.762 -0.056 0.000 1.521 35 H HN 0.775 nan 8.280 nan 0.000 0.514 36 S N 1.390 117.111 115.700 0.035 0.000 2.607 36 S HA 0.478 4.945 4.470 -0.005 0.000 0.273 36 S C -0.636 173.960 174.600 -0.006 0.000 1.148 36 S CA -1.018 57.178 58.200 -0.007 0.000 0.833 36 S CB 2.444 65.614 63.200 -0.050 0.000 1.130 36 S HN 0.478 nan 8.310 nan 0.000 0.470 37 S N 0.959 116.651 115.700 -0.014 0.000 2.596 37 S HA 0.448 4.915 4.470 -0.005 0.000 0.318 37 S C 0.387 174.973 174.600 -0.023 0.000 1.097 37 S CA -0.817 57.375 58.200 -0.014 0.000 1.080 37 S CB 0.924 64.119 63.200 -0.008 0.000 0.991 37 S HN 0.800 nan 8.310 nan 0.000 0.471 38 L N 5.675 126.881 121.223 -0.027 0.000 2.056 38 L HA 0.010 4.347 4.340 -0.005 0.000 0.207 38 L C 2.639 179.491 176.870 -0.031 0.000 1.078 38 L CA 2.709 57.526 54.840 -0.040 0.000 0.749 38 L CB -0.863 41.169 42.059 -0.044 0.000 0.901 38 L HN 0.917 nan 8.230 nan 0.000 0.433 39 S N -1.594 114.098 115.700 -0.013 0.000 2.419 39 S HA -0.179 4.288 4.470 -0.005 0.000 0.233 39 S C 2.101 176.705 174.600 0.007 0.000 1.016 39 S CA 1.116 59.318 58.200 0.003 0.000 0.974 39 S CB -1.075 62.133 63.200 0.013 0.000 0.786 39 S HN 0.652 nan 8.310 nan 0.000 0.492 40 S N 1.823 117.522 115.700 -0.001 0.000 2.447 40 S HA 0.080 4.547 4.470 -0.005 0.000 0.233 40 S C 1.764 176.364 174.600 0.001 0.000 1.006 40 S CA 0.771 58.972 58.200 0.002 0.000 0.957 40 S CB -0.871 62.327 63.200 -0.004 0.000 0.773 40 S HN 0.605 nan 8.310 nan 0.000 0.507 41 I N 1.685 122.250 120.570 -0.009 0.000 2.439 41 I HA 0.172 4.339 4.170 -0.005 0.000 0.251 41 I C 1.631 177.755 176.117 0.012 0.000 1.139 41 I CA 0.794 62.088 61.300 -0.010 0.000 1.438 41 I CB -0.927 37.053 38.000 -0.033 0.000 1.085 41 I HN 0.667 nan 8.210 nan 0.000 0.427 42 G N -0.187 108.631 108.800 0.029 0.000 2.525 42 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.685 42 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.685 42 G C -1.189 173.771 174.900 0.100 0.000 1.290 42 G CA -0.571 44.575 45.100 0.077 0.000 0.915 42 G HN 0.216 nan 8.290 nan 0.000 0.548 43 W N 0.445 121.743 121.300 -0.004 0.000 2.308 43 W HA 0.638 5.298 4.660 0.001 0.000 0.324 43 W C 0.285 176.802 176.519 -0.004 0.000 1.387 43 W CA -0.118 57.225 57.345 -0.003 0.000 1.250 43 W CB 0.240 29.699 29.460 -0.002 0.000 1.257 43 W HN 0.465 nan 8.180 nan 0.000 0.554 44 I N 5.834 125.920 120.570 -0.806 0.000 2.406 44 I HA 0.080 4.247 4.170 -0.005 0.000 0.290 44 I C 0.194 175.560 176.117 -1.251 0.000 0.999 44 I CA -0.882 59.996 61.300 -0.703 0.000 1.124 44 I CB 1.802 39.556 38.000 -0.411 0.000 1.289 44 I HN 0.281 nan 8.210 nan 0.000 0.441 45 S N 4.536 119.736 115.700 -0.834 0.000 2.414 45 S HA 0.462 4.928 4.470 -0.005 0.000 0.290 45 S C 0.908 175.313 174.600 -0.326 0.000 1.160 45 S CA 0.740 58.592 58.200 -0.580 0.000 1.069 45 S CB -0.242 62.914 63.200 -0.073 0.000 1.012 45 S HN 1.065 nan 8.310 nan 0.000 0.510 46 G N 3.454 112.073 108.800 -0.302 0.000 2.211 46 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.201 46 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.201 46 G C 1.185 175.978 174.900 -0.179 0.000 0.997 46 G CA 0.305 45.305 45.100 -0.166 0.000 0.652 46 G HN 1.813 nan 8.290 nan 0.000 0.500 47 G N 0.613 109.240 108.800 -0.288 0.000 2.672 47 G HA2 0.033 3.990 3.960 -0.005 0.000 0.324 47 G HA3 0.033 3.990 3.960 -0.005 0.000 0.324 47 G C 1.686 176.501 174.900 -0.143 0.000 1.286 47 G CA 2.705 47.669 45.100 -0.227 0.000 1.004 47 G HN 1.943 nan 8.290 nan 0.000 0.548 48 A N -1.349 121.418 122.820 -0.087 0.000 1.930 48 A HA 0.243 4.560 4.320 -0.005 0.000 0.217 48 A C 2.761 180.326 177.584 -0.032 0.000 1.175 48 A CA 2.931 54.936 52.037 -0.053 0.000 0.627 48 A CB -0.580 18.410 19.000 -0.018 0.000 0.815 48 A HN 1.378 nan 8.150 nan 0.000 0.443 49 V N -0.051 119.857 119.914 -0.009 0.000 2.324 49 V HA -0.325 3.792 4.120 -0.005 0.000 0.250 49 V C 3.047 179.133 176.094 -0.012 0.000 1.060 49 V CA 2.145 64.467 62.300 0.035 0.000 1.042 49 V CB -1.198 30.642 31.823 0.028 0.000 0.650 49 V HN 0.631 nan 8.190 nan 0.000 0.450 50 A N -0.547 122.236 122.820 -0.061 0.000 1.873 50 A HA -0.139 4.178 4.320 -0.005 0.000 0.215 50 A C 2.386 179.915 177.584 -0.091 0.000 1.186 50 A CA 1.964 53.954 52.037 -0.078 0.000 0.616 50 A CB -0.657 18.275 19.000 -0.112 0.000 0.823 50 A HN 0.327 nan 8.150 nan 0.000 0.442 51 V N -0.220 119.633 119.914 -0.103 0.000 2.295 51 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 51 V C 2.603 178.608 176.094 -0.147 0.000 1.049 51 V CA 2.038 64.269 62.300 -0.116 0.000 1.024 51 V CB -0.849 30.906 31.823 -0.113 0.000 0.648 51 V HN 0.371 nan 8.190 nan 0.000 0.447 52 V N -0.162 119.659 119.914 -0.155 0.000 2.287 52 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 52 V C 2.598 178.518 176.094 -0.289 0.000 1.053 52 V CA 2.047 64.197 62.300 -0.251 0.000 1.027 52 V CB -0.687 30.971 31.823 -0.275 0.000 0.646 52 V HN 0.561 nan 8.190 nan 0.000 0.447 53 E N 0.154 120.244 120.200 -0.183 0.000 2.110 53 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 53 E C 2.350 178.870 176.600 -0.132 0.000 0.988 53 E CA 1.419 57.733 56.400 -0.144 0.000 0.804 53 E CB -0.459 29.215 29.700 -0.043 0.000 0.745 53 E HN 0.596 nan 8.360 nan 0.000 0.458 54 A N 1.358 124.107 122.820 -0.118 0.000 1.902 54 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 54 A C 1.702 179.218 177.584 -0.113 0.000 1.181 54 A CA 0.591 52.570 52.037 -0.096 0.000 0.623 54 A CB -0.568 18.379 19.000 -0.088 0.000 0.818 54 A HN 0.111 nan 8.150 nan 0.000 0.443 58 V N 2.099 122.010 119.914 -0.005 0.000 2.346 58 V HA -0.068 4.048 4.120 -0.005 0.000 0.244 58 V C 2.187 178.294 176.094 0.021 0.000 1.037 58 V CA 1.598 63.896 62.300 -0.004 0.000 1.029 58 V CB -0.359 31.445 31.823 -0.031 0.000 0.663 58 V HN 0.326 nan 8.190 nan 0.000 0.454 59 I N 0.405 121.005 120.570 0.049 0.000 2.286 59 I HA -0.046 4.121 4.170 -0.005 0.000 0.245 59 I C 1.316 177.520 176.117 0.144 0.000 1.104 59 I CA 1.697 63.053 61.300 0.095 0.000 1.397 59 I CB -1.331 36.751 38.000 0.137 0.000 1.072 59 I HN 0.747 nan 8.210 nan 0.000 0.417 60 T N -1.387 113.308 114.554 0.234 0.000 0.541 60 T HA -0.277 4.070 4.350 -0.005 0.000 0.774 60 T C 0.797 175.586 174.700 0.149 0.000 0.992 60 T CA 0.782 63.031 62.100 0.248 0.000 4.077 60 T CB -0.701 68.229 68.868 0.104 0.000 2.303 60 T HN 0.471 nan 8.240 nan 0.000 0.398 61 E N 0.493 120.671 120.200 -0.037 0.000 2.265 61 E HA -0.131 4.216 4.350 -0.005 0.000 0.196 61 E C 1.936 178.359 176.600 -0.295 0.000 0.996 61 E CA 1.548 57.694 56.400 -0.424 0.000 0.832 61 E CB -0.160 29.366 29.700 -0.290 0.000 0.756 61 E HN 0.790 nan 8.360 nan 0.000 0.491 62 E N -0.338 119.776 120.200 -0.143 0.000 2.418 62 E HA -0.008 4.339 4.350 -0.005 0.000 0.197 62 E C 0.843 177.389 176.600 -0.090 0.000 1.026 62 E CA 0.272 56.601 56.400 -0.119 0.000 0.862 62 E CB 0.361 30.025 29.700 -0.061 0.000 0.799 62 E HN 0.135 nan 8.360 nan 0.000 0.518 63 G N 0.070 108.845 108.800 -0.042 0.000 2.671 63 G HA2 0.434 4.391 3.960 -0.005 0.000 0.275 63 G HA3 0.434 4.391 3.960 -0.005 0.000 0.275 63 G C -0.605 174.311 174.900 0.027 0.000 1.368 63 G CA -0.360 44.755 45.100 0.025 0.000 1.044 63 G HN -0.052 nan 8.290 nan 0.000 0.543 64 T N 0.190 114.817 114.554 0.121 0.000 2.991 64 T HA 0.468 4.814 4.350 -0.005 0.000 0.303 64 T C -0.629 174.195 174.700 0.207 0.000 1.015 64 T CA -0.114 62.084 62.100 0.163 0.000 1.007 64 T CB 1.385 70.355 68.868 0.170 0.000 1.034 64 T HN 0.354 nan 8.240 nan 0.000 0.446 65 I N 3.754 124.510 120.570 0.310 0.000 2.377 65 I HA 0.549 4.716 4.170 -0.005 0.000 0.293 65 I C -0.663 175.568 176.117 0.190 0.000 0.987 65 I CA -0.793 60.613 61.300 0.178 0.000 1.185 65 I CB 1.280 39.342 38.000 0.104 0.000 1.341 65 I HN 0.491 nan 8.210 nan 0.000 0.455 69 T N -2.656 111.791 114.554 -0.178 0.000 3.416 69 T HA 0.254 4.601 4.350 -0.005 0.000 0.245 69 T C 0.200 174.877 174.700 -0.038 0.000 1.081 69 T CA -0.554 61.531 62.100 -0.025 0.000 1.190 69 T CB 0.091 69.009 68.868 0.085 0.000 1.068 69 T HN 0.388 nan 8.240 nan 0.000 0.580 70 Q N 1.647 121.385 119.800 -0.104 0.000 2.392 70 Q HA 0.351 4.688 4.340 -0.005 0.000 0.262 70 Q C 0.068 176.075 176.000 0.011 0.000 1.003 70 Q CA -0.090 55.668 55.803 -0.075 0.000 0.888 70 Q CB 0.626 29.301 28.738 -0.105 0.000 1.260 70 Q HN 0.676 nan 8.270 nan 0.000 0.435 71 S N -1.242 114.486 115.700 0.047 0.000 2.204 71 S HA 0.104 4.571 4.470 -0.005 0.000 0.178 71 S C 0.688 175.344 174.600 0.094 0.000 1.493 71 S CA -0.369 57.887 58.200 0.093 0.000 1.266 71 S CB 0.454 63.767 63.200 0.187 0.000 1.232 71 S HN 0.637 nan 8.310 nan 0.000 0.406 72 S N 1.123 116.855 115.700 0.053 0.000 2.469 72 S HA -0.197 4.269 4.470 -0.005 0.000 0.238 72 S C 1.193 175.830 174.600 0.062 0.000 0.998 72 S CA 1.251 59.490 58.200 0.065 0.000 0.957 72 S CB -0.774 62.433 63.200 0.011 0.000 0.764 72 S HN 0.778 nan 8.310 nan 0.000 0.514 73 D N 0.583 120.990 120.400 0.013 0.000 2.363 73 D HA 0.056 4.693 4.640 -0.005 0.000 0.226 73 D C 1.138 177.590 176.300 0.254 0.000 1.020 73 D CA 0.013 54.009 54.000 -0.007 0.000 0.892 73 D CB -0.381 40.334 40.800 -0.141 0.000 0.900 73 D HN 0.344 nan 8.370 nan 0.000 0.531 74 L N 0.647 122.031 121.223 0.269 0.000 2.599 74 L HA 0.172 4.509 4.340 -0.005 0.000 0.230 74 L C 0.901 178.034 176.870 0.439 0.000 1.141 74 L CA 0.074 55.118 54.840 0.339 0.000 0.877 74 L CB -0.656 41.556 42.059 0.255 0.000 1.009 74 L HN 0.131 nan 8.230 nan 0.000 0.447 75 S N -2.429 113.573 115.700 0.504 0.000 2.655 75 S HA 0.152 4.618 4.470 -0.005 0.000 0.265 75 S C 0.140 175.072 174.600 0.552 0.000 1.240 75 S CA -0.873 57.632 58.200 0.508 0.000 0.986 75 S CB 0.939 64.418 63.200 0.465 0.000 0.985 75 S HN 0.151 nan 8.310 nan 0.000 0.562 76 D N 1.542 122.156 120.400 0.358 0.000 2.417 76 D HA 0.168 4.805 4.640 -0.005 0.000 0.250 76 D C -1.326 174.612 176.300 -0.604 0.000 1.166 76 D CA -1.743 52.269 54.000 0.019 0.000 0.881 76 D CB 1.260 42.068 40.800 0.014 0.000 1.164 76 D HN 0.311 nan 8.370 nan 0.000 0.467 77 P HA -0.097 nan 4.420 nan 0.000 0.237 77 P C 1.081 177.261 177.300 -1.866 0.000 1.178 77 P CA 0.566 62.306 63.100 -2.266 0.000 0.766 77 P CB 0.037 30.546 31.700 -1.983 0.000 0.876 78 K N 0.360 119.709 120.400 -1.751 0.000 2.152 78 K HA -0.181 4.136 4.320 -0.005 0.000 0.206 78 K C 1.164 177.141 176.600 -1.038 0.000 1.048 78 K CA 1.462 56.578 56.287 -1.952 0.000 0.933 78 K CB -1.090 30.602 32.500 -1.347 0.000 0.721 78 K HN 0.277 nan 8.250 nan 0.000 0.447 79 H N -1.287 117.474 119.070 -0.515 0.000 2.551 79 H HA 0.107 4.660 4.556 -0.005 0.000 0.271 79 H C -0.314 175.048 175.328 0.056 0.000 0.984 79 H CA -0.906 55.043 56.048 -0.165 0.000 1.164 79 H CB 0.197 29.923 29.762 -0.060 0.000 1.437 79 H HN 0.141 nan 8.280 nan 0.000 0.550 80 W N 1.727 122.987 121.300 -0.067 0.000 2.216 80 W HA 0.096 4.753 4.660 -0.005 0.000 0.326 80 W C 0.961 177.492 176.519 0.019 0.000 1.319 80 W CA -0.400 56.942 57.345 -0.005 0.000 1.213 80 W CB 0.515 29.972 29.460 -0.004 0.000 1.171 80 W HN 0.079 nan 8.180 nan 0.000 0.557 81 S N 1.132 116.976 115.700 0.240 0.000 2.604 81 S HA 0.240 4.707 4.470 -0.005 0.000 0.235 81 S C 0.512 175.169 174.600 0.096 0.000 1.043 81 S CA -0.415 57.872 58.200 0.144 0.000 0.997 81 S CB 0.428 63.688 63.200 0.099 0.000 0.956 81 S HN 0.478 nan 8.310 nan 0.000 0.535 82 R N 2.778 123.316 120.500 0.063 0.000 2.724 82 R HA 0.432 4.769 4.340 -0.005 0.000 0.284 82 R C -2.679 173.611 176.300 -0.016 0.000 1.481 82 R CA -1.001 55.107 56.100 0.014 0.000 1.652 82 R CB 0.655 30.946 30.300 -0.016 0.000 1.175 82 R HN 0.404 nan 8.270 nan 0.000 0.613 83 P HA 0.483 nan 4.420 nan 0.000 0.286 83 P C -2.788 174.616 177.300 0.174 0.000 1.292 83 P CA -1.993 61.156 63.100 0.082 0.000 0.842 83 P CB 0.603 32.343 31.700 0.067 0.000 1.207 84 P HA 0.153 nan 4.420 nan 0.000 0.276 84 P C -0.539 176.881 177.300 0.199 0.000 1.252 84 P CA -0.216 63.032 63.100 0.247 0.000 0.802 84 P CB 0.726 32.530 31.700 0.175 0.000 1.035 85 V N -2.866 117.195 119.914 0.246 0.000 2.919 85 V HA 0.656 4.773 4.120 -0.005 0.000 0.316 85 V C -2.716 173.262 176.094 -0.192 0.000 1.077 85 V CA -3.097 59.167 62.300 -0.059 0.000 0.977 85 V CB 0.835 32.766 31.823 0.179 0.000 1.039 85 V HN 0.307 nan 8.190 nan 0.000 0.441 86 P HA 0.161 nan 4.420 nan 0.000 0.267 86 P C 0.602 177.438 177.300 -0.774 0.000 1.200 86 P CA 0.177 62.868 63.100 -0.682 0.000 0.772 86 P CB 0.612 31.802 31.700 -0.850 0.000 0.855 87 E N 1.784 121.414 120.200 -0.951 0.000 2.150 87 E HA -0.237 4.109 4.350 -0.005 0.000 0.193 87 E C 1.496 177.496 176.600 -1.000 0.000 0.985 87 E CA 0.859 56.228 56.400 -1.719 0.000 0.814 87 E CB -0.067 28.864 29.700 -1.282 0.000 0.752 87 E HN 0.568 nan 8.360 nan 0.000 0.466 88 E N -0.529 119.376 120.200 -0.491 0.000 2.401 88 E HA -0.186 4.161 4.350 -0.005 0.000 0.199 88 E C 0.696 177.348 176.600 0.087 0.000 1.023 88 E CA 0.782 57.082 56.400 -0.165 0.000 0.859 88 E CB -0.056 29.619 29.700 -0.043 0.000 0.780 88 E HN 0.422 nan 8.360 nan 0.000 0.523 89 W N -0.675 120.488 121.300 -0.229 0.000 3.077 89 W HA 0.114 4.770 4.660 -0.006 0.000 0.266 89 W C 1.252 177.801 176.519 0.051 0.000 1.300 89 W CA -0.673 56.646 57.345 -0.042 0.000 1.586 89 W CB -0.648 28.843 29.460 0.053 0.000 1.103 89 W HN 0.254 nan 8.180 nan 0.000 0.652 90 W N 0.335 121.645 121.300 0.017 0.000 2.409 90 W HA -0.115 4.542 4.660 -0.006 0.000 0.299 90 W C 2.300 178.686 176.519 -0.222 0.000 1.203 90 W CA 0.927 58.176 57.345 -0.160 0.000 1.298 90 W CB -1.648 27.679 29.460 -0.221 0.000 1.127 90 W HN -0.019 nan 8.180 nan 0.000 0.528 91 Q N 0.502 120.332 119.800 0.050 0.000 2.123 91 Q HA -0.063 4.273 4.340 -0.005 0.000 0.199 91 Q C 2.034 177.977 176.000 -0.094 0.000 0.966 91 Q CA 1.484 57.239 55.803 -0.080 0.000 0.845 91 Q CB -0.732 27.971 28.738 -0.058 0.000 0.907 91 Q HN 0.315 nan 8.270 nan 0.000 0.439 92 I N -0.232 120.316 120.570 -0.038 0.000 2.248 92 I HA -0.304 3.863 4.170 -0.005 0.000 0.248 92 I C 1.940 178.020 176.117 -0.062 0.000 1.107 92 I CA 1.142 62.412 61.300 -0.051 0.000 1.373 92 I CB -0.256 37.708 38.000 -0.060 0.000 1.055 92 I HN 0.232 nan 8.210 nan 0.000 0.418 93 I N 0.102 120.640 120.570 -0.053 0.000 2.233 93 I HA -0.238 3.929 4.170 -0.005 0.000 0.243 93 I C 2.677 178.687 176.117 -0.177 0.000 1.093 93 I CA 1.262 62.528 61.300 -0.056 0.000 1.380 93 I CB -0.323 37.667 38.000 -0.017 0.000 1.067 93 I HN 0.092 nan 8.210 nan 0.000 0.413 94 R N 0.618 120.859 120.500 -0.432 0.000 2.096 94 R HA -0.165 4.172 4.340 -0.005 0.000 0.235 94 R C 1.531 177.638 176.300 -0.321 0.000 1.127 94 R CA 1.477 57.061 56.100 -0.859 0.000 0.968 94 R CB -0.354 29.186 30.300 -1.268 0.000 0.861 94 R HN 0.361 nan 8.270 nan 0.000 0.440 95 D N -0.512 119.784 120.400 -0.173 0.000 2.317 95 D HA -0.036 4.601 4.640 -0.005 0.000 0.211 95 D C 1.011 177.320 176.300 0.015 0.000 0.966 95 D CA 0.838 54.813 54.000 -0.042 0.000 0.876 95 D CB 0.065 40.838 40.800 -0.045 0.000 0.927 95 D HN 0.245 nan 8.370 nan 0.000 0.519 96 N N -0.523 118.187 118.700 0.017 0.000 2.325 96 N HA -0.006 4.730 4.740 -0.005 0.000 0.220 96 N C 0.289 175.850 175.510 0.084 0.000 1.176 96 N CA -0.056 53.018 53.050 0.041 0.000 0.861 96 N CB 1.628 40.120 38.487 0.008 0.000 1.230 96 N HN -0.049 nan 8.380 nan 0.000 0.479 97 V N 4.798 124.784 119.914 0.121 0.000 2.584 97 V HA 0.030 4.147 4.120 -0.005 0.000 0.303 97 V C -2.204 174.002 176.094 0.187 0.000 1.035 97 V CA -0.707 61.700 62.300 0.179 0.000 1.172 97 V CB 0.494 32.476 31.823 0.266 0.000 0.896 97 V HN 0.048 nan 8.190 nan 0.000 0.486 98 P HA 0.216 nan 4.420 nan 0.000 0.268 98 P C -0.445 176.945 177.300 0.150 0.000 1.204 98 P CA 0.094 63.268 63.100 0.124 0.000 0.768 98 P CB 0.564 32.318 31.700 0.089 0.000 0.842 99 A N 3.989 126.887 122.820 0.131 0.000 2.555 99 A HA 0.039 4.356 4.320 -0.005 0.000 0.233 99 A C 0.043 177.712 177.584 0.142 0.000 1.060 99 A CA -0.071 52.048 52.037 0.137 0.000 0.759 99 A CB -0.651 18.408 19.000 0.099 0.000 0.995 99 A HN 0.552 nan 8.150 nan 0.000 0.506 100 F N 1.682 121.643 119.950 0.018 0.000 2.578 100 F HA 0.257 4.780 4.527 -0.006 0.000 0.381 100 F C 0.476 176.269 175.800 -0.013 0.000 1.069 100 F CA 0.683 58.684 58.000 0.002 0.000 1.231 100 F CB 0.371 39.355 39.000 -0.026 0.000 1.086 100 F HN 0.625 nan 8.300 nan 0.000 0.564 101 E N 7.824 127.583 120.200 -0.735 0.000 2.263 101 E HA 0.189 4.535 4.350 -0.005 0.000 0.268 101 E C -2.284 173.760 176.600 -0.926 0.000 0.884 101 E CA -1.956 54.051 56.400 -0.655 0.000 0.766 101 E CB 1.732 31.274 29.700 -0.263 0.000 1.196 101 E HN 0.312 nan 8.360 nan 0.000 0.416 102 P HA -0.191 nan 4.420 nan 0.000 0.218 102 P C 0.691 177.757 177.300 -0.389 0.000 1.148 102 P CA 1.309 64.033 63.100 -0.627 0.000 0.822 102 P CB 0.193 31.649 31.700 -0.406 0.000 0.784 103 H N -1.886 117.076 119.070 -0.179 0.000 2.539 103 H HA 0.267 4.820 4.556 -0.005 0.000 0.267 103 H C 1.832 177.098 175.328 -0.104 0.000 0.982 103 H CA 0.483 56.468 56.048 -0.104 0.000 1.146 103 H CB 0.260 29.977 29.762 -0.074 0.000 1.382 103 H HN 0.254 nan 8.280 nan 0.000 0.577 104 I N -0.744 119.786 120.570 -0.067 0.000 4.193 104 I HA -0.013 4.154 4.170 -0.005 0.000 0.287 104 I C 0.312 176.384 176.117 -0.074 0.000 1.175 104 I CA 0.258 61.524 61.300 -0.057 0.000 1.320 104 I CB 0.586 38.547 38.000 -0.065 0.000 1.523 104 I HN -0.159 nan 8.210 nan 0.000 0.450 105 T N 4.946 119.404 114.554 -0.159 0.000 2.829 105 T HA 0.145 4.492 4.350 -0.005 0.000 0.293 105 T C -2.327 172.383 174.700 0.015 0.000 0.970 105 T CA -0.516 61.540 62.100 -0.073 0.000 1.168 105 T CB 0.328 69.130 68.868 -0.110 0.000 0.911 105 T HN -0.063 nan 8.240 nan 0.000 0.535 106 P HA 0.262 nan 4.420 nan 0.000 0.277 106 P C 0.279 177.621 177.300 0.070 0.000 1.240 106 P CA -0.623 62.506 63.100 0.048 0.000 0.798 106 P CB 0.434 32.156 31.700 0.038 0.000 0.979 107 T N -0.535 114.057 114.554 0.062 0.000 2.816 107 T HA 0.451 4.798 4.350 -0.005 0.000 0.282 107 T C -0.140 174.580 174.700 0.033 0.000 0.993 107 T CA -0.697 61.437 62.100 0.055 0.000 0.994 107 T CB 0.870 69.767 68.868 0.049 0.000 1.025 107 T HN 0.406 nan 8.240 nan 0.000 0.529 108 R N 0.377 120.887 120.500 0.017 0.000 2.538 108 R HA 0.548 4.885 4.340 -0.005 0.000 0.292 108 R C -0.320 175.973 176.300 -0.012 0.000 1.008 108 R CA 0.194 56.292 56.100 -0.003 0.000 0.896 108 R CB 1.140 31.427 30.300 -0.021 0.000 1.187 108 R HN 1.401 nan 8.270 nan 0.000 0.440 112 K N -0.012 120.392 120.400 0.006 0.000 2.147 112 K HA -0.061 4.256 4.320 -0.005 0.000 0.205 112 K C 2.587 179.197 176.600 0.016 0.000 1.049 112 K CA 1.273 57.566 56.287 0.010 0.000 0.936 112 K CB -0.234 32.265 32.500 -0.002 0.000 0.722 112 K HN 0.308 nan 8.250 nan 0.000 0.446 113 V N 0.823 120.736 119.914 -0.001 0.000 2.358 113 V HA -0.197 3.920 4.120 -0.005 0.000 0.246 113 V C 2.425 178.541 176.094 0.038 0.000 1.047 113 V CA 1.302 63.596 62.300 -0.010 0.000 1.035 113 V CB -0.295 31.492 31.823 -0.059 0.000 0.658 113 V HN -0.010 nan 8.190 nan 0.000 0.452 114 V N -0.473 119.464 119.914 0.039 0.000 2.358 114 V HA -0.174 3.943 4.120 -0.005 0.000 0.246 114 V C 2.585 178.767 176.094 0.147 0.000 1.047 114 V CA 1.637 64.001 62.300 0.107 0.000 1.035 114 V CB -0.586 31.277 31.823 0.067 0.000 0.658 114 V HN 0.515 nan 8.190 nan 0.000 0.452 115 E N -0.713 119.542 120.200 0.091 0.000 2.153 115 E HA -0.224 4.123 4.350 -0.005 0.000 0.194 115 E C 2.258 178.915 176.600 0.096 0.000 0.988 115 E CA 1.543 57.992 56.400 0.081 0.000 0.811 115 E CB -0.654 29.077 29.700 0.051 0.000 0.746 115 E HN 0.673 nan 8.360 nan 0.000 0.466 116 C N 0.157 119.525 119.300 0.113 0.000 2.476 116 C HA -0.105 4.352 4.460 -0.005 0.000 0.278 116 C C 2.589 177.726 174.990 0.245 0.000 1.274 116 C CA 0.490 59.599 59.018 0.152 0.000 1.713 116 C CB -1.360 26.463 27.740 0.138 0.000 2.039 116 C HN 0.425 nan 8.230 nan 0.000 0.484 117 F N 3.062 123.032 119.950 0.033 0.000 2.095 117 F HA -0.143 4.380 4.527 -0.006 0.000 0.298 117 F C 2.608 178.448 175.800 0.068 0.000 1.104 117 F CA 2.471 60.446 58.000 -0.041 0.000 1.232 117 F CB -0.748 38.181 39.000 -0.119 0.000 0.987 117 F HN 0.350 nan 8.300 nan 0.000 0.475 118 R N 0.001 120.508 120.500 0.012 0.000 2.241 118 R HA -0.120 4.216 4.340 -0.005 0.000 0.224 118 R C 1.714 177.984 176.300 -0.050 0.000 1.101 118 R CA 1.739 57.789 56.100 -0.084 0.000 0.995 118 R CB -1.402 28.939 30.300 0.069 0.000 0.870 118 R HN 0.449 nan 8.270 nan 0.000 0.463 119 T N -2.907 111.658 114.554 0.018 0.000 3.100 119 T HA 0.036 4.383 4.350 -0.005 0.000 0.253 119 T C 0.466 175.172 174.700 0.011 0.000 1.118 119 T CA -0.339 61.770 62.100 0.015 0.000 1.058 119 T CB -0.318 68.552 68.868 0.003 0.000 0.953 119 T HN 0.263 nan 8.240 nan 0.000 0.515 120 Y N 3.054 123.258 120.300 -0.160 0.000 2.550 120 Y HA 0.288 4.834 4.550 -0.006 0.000 0.343 120 Y C -1.803 174.053 175.900 -0.073 0.000 1.245 120 Y CA -2.248 55.772 58.100 -0.132 0.000 1.462 120 Y CB 0.407 38.738 38.460 -0.214 0.000 1.340 120 Y HN 0.150 nan 8.280 nan 0.000 0.604 121 P HA 0.074 nan 4.420 nan 0.000 0.271 121 P C -0.813 176.614 177.300 0.212 0.000 1.218 121 P CA -0.051 63.109 63.100 0.100 0.000 0.780 121 P CB 0.443 32.179 31.700 0.059 0.000 0.901 122 N N -2.123 116.665 118.700 0.146 0.000 2.753 122 N HA -0.137 4.600 4.740 -0.005 0.000 0.251 122 N C -0.636 174.997 175.510 0.206 0.000 1.097 122 N CA 0.454 53.592 53.050 0.147 0.000 0.786 122 N CB -1.914 36.648 38.487 0.124 0.000 1.137 122 N HN 0.138 nan 8.380 nan 0.000 0.566 123 V N 1.112 121.127 119.914 0.168 0.000 2.465 123 V HA 0.522 4.639 4.120 -0.005 0.000 0.279 123 V C 0.606 176.741 176.094 0.068 0.000 1.045 123 V CA -0.665 61.677 62.300 0.069 0.000 0.938 123 V CB 1.447 33.144 31.823 -0.210 0.000 0.986 123 V HN 0.139 nan 8.190 nan 0.000 0.467 124 V N 3.257 123.224 119.914 0.089 0.000 2.628 124 V HA 0.730 4.847 4.120 -0.005 0.000 0.306 124 V C -0.393 175.768 176.094 0.112 0.000 1.045 124 V CA -1.030 61.329 62.300 0.098 0.000 0.905 124 V CB 1.686 33.561 31.823 0.088 0.000 0.997 124 V HN 0.871 nan 8.190 nan 0.000 0.436 125 R N 2.802 123.363 120.500 0.101 0.000 2.514 125 R HA 0.659 4.996 4.340 -0.005 0.000 0.301 125 R C 0.359 176.746 176.300 0.145 0.000 0.962 125 R CA -0.006 56.175 56.100 0.134 0.000 0.882 125 R CB 1.905 32.272 30.300 0.112 0.000 1.143 125 R HN 1.138 nan 8.270 nan 0.000 0.452 126 S N 2.191 118.005 115.700 0.190 0.000 2.600 126 S HA 0.064 4.531 4.470 -0.005 0.000 0.265 126 S C 0.098 174.811 174.600 0.188 0.000 1.325 126 S CA -0.719 57.583 58.200 0.170 0.000 1.002 126 S CB 0.927 64.242 63.200 0.192 0.000 0.921 126 S HN 0.692 nan 8.310 nan 0.000 0.554 127 N N 1.312 120.092 118.700 0.132 0.000 2.767 127 N HA 0.223 4.959 4.740 -0.005 0.000 0.238 127 N C -1.130 174.358 175.510 -0.036 0.000 1.083 127 N CA -0.201 52.917 53.050 0.113 0.000 0.964 127 N CB -0.370 38.159 38.487 0.069 0.000 1.252 127 N HN 0.765 nan 8.380 nan 0.000 0.512 128 H N 3.198 122.036 119.070 -0.387 0.000 3.087 128 H HA 0.260 4.812 4.556 -0.005 0.000 0.348 128 H C -2.542 172.166 175.328 -1.033 0.000 1.092 128 H CA -1.252 54.481 56.048 -0.525 0.000 1.285 128 H CB 2.637 32.229 29.762 -0.282 0.000 1.875 128 H HN 0.305 nan 8.280 nan 0.000 0.512 129 P HA 0.064 nan 4.420 nan 0.000 0.236 129 P C 0.856 177.976 177.300 -0.300 0.000 1.177 129 P CA 0.438 63.007 63.100 -0.885 0.000 0.773 129 P CB 1.147 32.582 31.700 -0.443 0.000 0.878 130 L N -2.446 118.805 121.223 0.047 0.000 2.758 130 L HA 0.377 4.714 4.340 -0.005 0.000 0.234 130 L C 1.716 178.622 176.870 0.061 0.000 1.049 130 L CA 0.736 55.667 54.840 0.152 0.000 0.908 130 L CB -0.353 41.884 42.059 0.296 0.000 1.362 130 L HN -0.100 nan 8.230 nan 0.000 0.499 131 G N 0.900 109.714 108.800 0.023 0.000 4.433 131 G HA2 0.215 4.172 3.960 -0.005 0.000 0.304 131 G HA3 0.215 4.172 3.960 -0.005 0.000 0.304 131 G C 0.333 175.085 174.900 -0.248 0.000 1.254 131 G CA 0.028 44.984 45.100 -0.240 0.000 0.999 131 G HN 0.205 nan 8.290 nan 0.000 0.576 132 S N -0.335 115.277 115.700 -0.146 0.000 2.600 132 S HA 0.729 5.196 4.470 -0.005 0.000 0.265 132 S C -0.576 173.922 174.600 -0.169 0.000 1.325 132 S CA -0.231 57.959 58.200 -0.016 0.000 1.002 132 S CB 1.132 64.383 63.200 0.085 0.000 0.921 132 S HN 0.086 nan 8.310 nan 0.000 0.554 133 F N -0.567 119.425 119.950 0.070 0.000 2.588 133 F HA 0.707 5.231 4.527 -0.005 0.000 0.310 133 F C 0.289 176.165 175.800 0.127 0.000 1.082 133 F CA -0.790 57.261 58.000 0.086 0.000 0.929 133 F CB 2.216 41.251 39.000 0.058 0.000 1.254 133 F HN 0.924 nan 8.300 nan 0.000 0.455 134 A N 1.490 124.531 122.820 0.368 0.000 2.355 134 A HA 0.969 5.286 4.320 -0.005 0.000 0.324 134 A C -1.289 176.556 177.584 0.434 0.000 1.117 134 A CA -0.487 51.748 52.037 0.331 0.000 0.785 134 A CB 1.286 20.444 19.000 0.263 0.000 1.254 134 A HN 1.058 nan 8.150 nan 0.000 0.453 135 A N 0.357 123.384 122.820 0.344 0.000 2.498 135 A HA 0.765 5.081 4.320 -0.005 0.000 0.298 135 A C -1.519 176.305 177.584 0.401 0.000 1.075 135 A CA -0.336 51.935 52.037 0.389 0.000 0.714 135 A CB 0.979 20.123 19.000 0.239 0.000 1.299 135 A HN 1.627 nan 8.150 nan 0.000 0.407 136 W N 1.379 122.830 121.300 0.252 0.000 2.998 136 W HA 0.559 5.217 4.660 -0.004 0.000 0.335 136 W C 0.255 176.838 176.519 0.108 0.000 1.110 136 W CA 0.899 58.331 57.345 0.146 0.000 1.230 136 W CB 1.705 31.280 29.460 0.191 0.000 1.405 136 W HN 2.011 nan 8.180 nan 0.000 0.493 137 G N 3.283 111.703 108.800 -0.633 0.000 2.447 137 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.220 137 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.220 137 G C 0.524 175.205 174.900 -0.364 0.000 1.261 137 G CA -0.186 44.496 45.100 -0.697 0.000 1.000 137 G HN 0.848 nan 8.290 nan 0.000 0.515 138 R N -0.411 119.885 120.500 -0.340 0.000 2.096 138 R HA -0.107 4.230 4.340 -0.005 0.000 0.240 138 R C 1.809 177.884 176.300 -0.375 0.000 1.139 138 R CA 2.369 58.234 56.100 -0.391 0.000 0.952 138 R CB -0.335 29.658 30.300 -0.512 0.000 0.854 138 R HN 0.695 nan 8.270 nan 0.000 0.436 139 H N -1.439 117.597 119.070 -0.056 0.000 2.487 139 H HA 0.279 4.832 4.556 -0.005 0.000 0.290 139 H C 1.097 176.417 175.328 -0.013 0.000 1.081 139 H CA 0.082 56.113 56.048 -0.029 0.000 1.116 139 H CB 0.977 30.730 29.762 -0.015 0.000 1.560 139 H HN 0.312 nan 8.280 nan 0.000 0.548 140 A N 0.612 123.466 122.820 0.057 0.000 1.898 140 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 140 A C 2.031 179.655 177.584 0.066 0.000 1.181 140 A CA 1.534 53.615 52.037 0.074 0.000 0.620 140 A CB -0.007 19.021 19.000 0.047 0.000 0.819 140 A HN 0.334 nan 8.150 nan 0.000 0.442 141 E N -0.423 119.801 120.200 0.040 0.000 2.047 141 E HA -0.167 4.180 4.350 -0.005 0.000 0.191 141 E C 2.034 178.660 176.600 0.043 0.000 0.987 141 E CA 1.291 57.713 56.400 0.038 0.000 0.799 141 E CB -0.178 29.534 29.700 0.019 0.000 0.752 141 E HN 0.744 nan 8.360 nan 0.000 0.449 142 E N 0.267 120.500 120.200 0.054 0.000 2.130 142 E HA -0.228 4.119 4.350 -0.005 0.000 0.196 142 E C 1.915 178.530 176.600 0.025 0.000 0.998 142 E CA 1.215 57.643 56.400 0.047 0.000 0.806 142 E CB -0.115 29.633 29.700 0.079 0.000 0.738 142 E HN 0.301 nan 8.360 nan 0.000 0.459 143 I N 0.618 121.208 120.570 0.033 0.000 2.500 143 I HA -0.160 4.007 4.170 -0.005 0.000 0.252 143 I C 2.339 178.449 176.117 -0.012 0.000 1.142 143 I CA 1.468 62.764 61.300 -0.006 0.000 1.451 143 I CB -0.016 37.985 38.000 0.002 0.000 1.093 143 I HN 0.258 nan 8.210 nan 0.000 0.430 144 T N -2.705 111.867 114.554 0.031 0.000 3.037 144 T HA 0.171 4.517 4.350 -0.005 0.000 0.251 144 T C 0.742 175.470 174.700 0.048 0.000 1.079 144 T CA -0.092 62.040 62.100 0.054 0.000 1.067 144 T CB -0.226 68.701 68.868 0.098 0.000 0.948 144 T HN 0.006 nan 8.240 nan 0.000 0.496 145 V N 2.904 122.838 119.914 0.033 0.000 2.775 145 V HA 0.243 4.360 4.120 -0.005 0.000 0.299 145 V C -0.089 176.017 176.094 0.019 0.000 1.062 145 V CA -0.279 62.038 62.300 0.028 0.000 1.063 145 V CB 0.014 31.851 31.823 0.024 0.000 0.994 145 V HN 0.708 nan 8.190 nan 0.000 0.483 146 N N 2.994 121.705 118.700 0.019 0.000 2.735 146 N HA -0.185 4.552 4.740 -0.005 0.000 0.248 146 N C 0.100 175.617 175.510 0.012 0.000 1.083 146 N CA 1.291 54.347 53.050 0.011 0.000 0.703 146 N CB -0.972 37.518 38.487 0.005 0.000 1.005 146 N HN 0.913 nan 8.380 nan 0.000 0.550 147 Q N 0.874 120.689 119.800 0.025 0.000 2.311 147 Q HA 0.212 4.548 4.340 -0.005 0.000 0.272 147 Q C 0.342 176.363 176.000 0.034 0.000 1.012 147 Q CA -0.051 55.773 55.803 0.035 0.000 0.891 147 Q CB 0.590 29.372 28.738 0.075 0.000 1.201 147 Q HN 0.443 nan 8.270 nan 0.000 0.391 148 S N 3.079 118.797 115.700 0.030 0.000 2.603 148 S HA 0.091 4.557 4.470 -0.005 0.000 0.268 148 S C 0.732 175.363 174.600 0.051 0.000 1.317 148 S CA -0.831 57.381 58.200 0.020 0.000 1.012 148 S CB 1.114 64.323 63.200 0.015 0.000 0.926 148 S HN 0.766 nan 8.310 nan 0.000 0.539 149 L N 1.989 123.179 121.223 -0.055 0.000 2.044 149 L HA 0.152 4.489 4.340 -0.005 0.000 0.205 149 L C 1.475 178.294 176.870 -0.085 0.000 1.075 149 L CA 1.601 56.293 54.840 -0.247 0.000 0.747 149 L CB -0.776 40.989 42.059 -0.490 0.000 0.903 149 L HN 0.784 nan 8.230 nan 0.000 0.435 153 L N 2.384 123.648 121.223 0.069 0.000 2.818 153 L HA 0.552 4.889 4.340 -0.005 0.000 0.243 153 L C 1.336 178.237 176.870 0.052 0.000 1.185 153 L CA 0.101 54.943 54.840 0.003 0.000 0.988 153 L CB 0.390 42.274 42.059 -0.292 0.000 1.292 153 L HN 0.506 nan 8.230 nan 0.000 0.519 154 G N -0.539 108.306 108.800 0.075 0.000 2.882 154 G HA2 0.106 4.063 3.960 -0.005 0.000 0.164 154 G HA3 0.106 4.063 3.960 -0.005 0.000 0.164 154 G C 0.677 175.569 174.900 -0.014 0.000 1.429 154 G CA -0.150 44.976 45.100 0.043 0.000 1.059 154 G HN 0.033 nan 8.290 nan 0.000 0.581 155 E N 0.586 120.773 120.200 -0.020 0.000 2.274 155 E HA -0.033 4.314 4.350 -0.005 0.000 0.194 155 E C 0.545 177.126 176.600 -0.032 0.000 0.996 155 E CA 0.644 57.019 56.400 -0.041 0.000 0.840 155 E CB 0.220 29.897 29.700 -0.039 0.000 0.772 155 E HN 0.357 nan 8.360 nan 0.000 0.491 156 E N 1.138 121.328 120.200 -0.018 0.000 2.663 156 E HA 0.132 4.479 4.350 -0.005 0.000 0.240 156 E C -0.119 176.468 176.600 -0.022 0.000 1.227 156 E CA -0.212 56.178 56.400 -0.017 0.000 1.528 156 E CB 0.207 29.905 29.700 -0.004 0.000 1.472 156 E HN 0.048 nan 8.360 nan 0.000 0.433 157 S N -1.489 114.182 115.700 -0.049 0.000 2.632 157 S HA 0.567 5.033 4.470 -0.005 0.000 0.289 157 S C -2.283 172.217 174.600 -0.167 0.000 1.115 157 S CA -1.575 56.578 58.200 -0.079 0.000 0.889 157 S CB 2.649 65.810 63.200 -0.065 0.000 1.116 157 S HN -0.269 nan 8.310 nan 0.000 0.486 158 P HA -0.063 nan 4.420 nan 0.000 0.217 158 P C 1.401 178.430 177.300 -0.451 0.000 1.148 158 P CA 1.062 63.892 63.100 -0.451 0.000 0.828 158 P CB -0.097 31.095 31.700 -0.847 0.000 0.783 159 L N -1.152 119.798 121.223 -0.455 0.000 2.046 159 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 159 L C 2.751 179.553 176.870 -0.114 0.000 1.077 159 L CA 1.369 56.062 54.840 -0.244 0.000 0.747 159 L CB -0.723 41.249 42.059 -0.145 0.000 0.896 159 L HN -0.053 nan 8.230 nan 0.000 0.432 160 R N 1.128 121.564 120.500 -0.107 0.000 2.092 160 R HA -0.126 4.211 4.340 -0.005 0.000 0.231 160 R C 2.113 178.416 176.300 0.005 0.000 1.119 160 R CA 1.342 57.411 56.100 -0.051 0.000 0.970 160 R CB -0.041 30.216 30.300 -0.072 0.000 0.864 160 R HN 0.377 nan 8.270 nan 0.000 0.440 161 K N -0.012 120.356 120.400 -0.054 0.000 2.097 161 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 161 K C 2.173 178.738 176.600 -0.059 0.000 1.050 161 K CA 1.342 57.596 56.287 -0.055 0.000 0.938 161 K CB -0.116 32.339 32.500 -0.076 0.000 0.718 161 K HN 0.167 nan 8.250 nan 0.000 0.442 162 I N -0.003 120.529 120.570 -0.064 0.000 2.315 162 I HA -0.283 3.884 4.170 -0.005 0.000 0.248 162 I C 2.277 178.381 176.117 -0.021 0.000 1.117 162 I CA 1.081 62.348 61.300 -0.054 0.000 1.404 162 I CB -0.259 37.706 38.000 -0.059 0.000 1.071 162 I HN 0.113 nan 8.210 nan 0.000 0.419 163 Y N 1.912 122.149 120.300 -0.105 0.000 2.128 163 Y HA -0.344 4.203 4.550 -0.005 0.000 0.284 163 Y C 2.170 178.018 175.900 -0.086 0.000 1.154 163 Y CA 1.948 59.993 58.100 -0.091 0.000 1.149 163 Y CB -0.190 38.224 38.460 -0.077 0.000 0.976 163 Y HN 0.188 nan 8.280 nan 0.000 0.505 164 D N 0.001 120.438 120.400 0.062 0.000 2.219 164 D HA -0.103 4.534 4.640 -0.005 0.000 0.205 164 D C 1.745 177.973 176.300 -0.120 0.000 0.970 164 D CA 1.173 55.159 54.000 -0.023 0.000 0.851 164 D CB -0.184 40.622 40.800 0.010 0.000 0.943 164 D HN 0.410 nan 8.370 nan 0.000 0.488 165 L N 0.230 121.370 121.223 -0.138 0.000 2.591 165 L HA 0.015 4.352 4.340 -0.005 0.000 0.228 165 L C 0.190 176.969 176.870 -0.151 0.000 1.133 165 L CA -0.079 54.659 54.840 -0.170 0.000 0.880 165 L CB -0.135 41.787 42.059 -0.228 0.000 1.033 165 L HN -0.100 nan 8.230 nan 0.000 0.450 166 D N 0.864 121.142 120.400 -0.203 0.000 2.708 166 D HA -0.143 4.493 4.640 -0.005 0.000 0.236 166 D C 0.747 176.920 176.300 -0.212 0.000 1.146 166 D CA 0.769 54.626 54.000 -0.238 0.000 0.662 166 D CB -0.626 40.059 40.800 -0.193 0.000 1.059 166 D HN 0.408 nan 8.370 nan 0.000 0.428 167 G N -0.715 107.990 108.800 -0.159 0.000 2.653 167 G HA2 0.439 4.396 3.960 -0.005 0.000 0.265 167 G HA3 0.439 4.396 3.960 -0.005 0.000 0.265 167 G C -0.349 174.441 174.900 -0.184 0.000 1.237 167 G CA -0.482 44.578 45.100 -0.066 0.000 0.946 167 G HN 0.243 nan 8.290 nan 0.000 0.522 168 Y N -1.638 118.654 120.300 -0.014 0.000 2.549 168 Y HA 0.591 5.137 4.550 -0.005 0.000 0.339 168 Y C 0.383 176.282 175.900 -0.003 0.000 1.053 168 Y CA -0.618 57.479 58.100 -0.005 0.000 1.105 168 Y CB 2.272 40.730 38.460 -0.003 0.000 1.258 168 Y HN 0.211 nan 8.280 nan 0.000 0.478 169 I N 2.980 123.644 120.570 0.156 0.000 2.436 169 I HA 0.272 4.439 4.170 -0.005 0.000 0.289 169 I C -1.459 174.718 176.117 0.100 0.000 1.010 169 I CA -0.801 60.563 61.300 0.107 0.000 1.098 169 I CB 1.764 39.809 38.000 0.074 0.000 1.266 169 I HN 0.249 nan 8.210 nan 0.000 0.434 170 L N 8.168 129.429 121.223 0.063 0.000 2.316 170 L HA 0.529 4.866 4.340 -0.005 0.000 0.280 170 L C -1.105 175.781 176.870 0.026 0.000 1.006 170 L CA -0.232 54.620 54.840 0.021 0.000 0.836 170 L CB 1.059 43.105 42.059 -0.022 0.000 1.221 170 L HN 0.425 nan 8.230 nan 0.000 0.418 171 L N 6.802 128.022 121.223 -0.005 0.000 2.257 171 L HA 0.465 4.801 4.340 -0.005 0.000 0.290 171 L C -0.432 176.418 176.870 -0.034 0.000 1.044 171 L CA -0.298 54.526 54.840 -0.025 0.000 0.810 171 L CB 1.014 42.993 42.059 -0.133 0.000 1.193 171 L HN 0.547 nan 8.230 nan 0.000 0.425 172 I N 3.470 124.026 120.570 -0.023 0.000 2.337 172 I HA 0.283 4.450 4.170 -0.005 0.000 0.285 172 I C 1.079 177.181 176.117 -0.026 0.000 1.041 172 I CA -0.182 61.099 61.300 -0.032 0.000 1.199 172 I CB 1.188 39.162 38.000 -0.043 0.000 1.370 172 I HN 0.904 nan 8.210 nan 0.000 0.470 173 G N 4.706 113.491 108.800 -0.025 0.000 2.179 173 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.257 173 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.257 173 G C 0.005 174.895 174.900 -0.017 0.000 1.010 173 G CA 0.384 45.474 45.100 -0.017 0.000 0.736 173 G HN 0.729 nan 8.290 nan 0.000 0.513 174 V N -3.195 116.702 119.914 -0.029 0.000 3.078 174 V HA 1.043 5.159 4.120 -0.005 0.000 0.311 174 V C 0.641 176.696 176.094 -0.066 0.000 1.138 174 V CA -0.019 62.261 62.300 -0.034 0.000 1.007 174 V CB 1.764 33.570 31.823 -0.028 0.000 1.045 174 V HN 1.230 nan 8.190 nan 0.000 0.432 175 G N -0.191 108.581 108.800 -0.047 0.000 2.642 175 G HA2 0.450 4.407 3.960 -0.005 0.000 0.291 175 G HA3 0.450 4.407 3.960 -0.005 0.000 0.291 175 G C -0.328 174.528 174.900 -0.073 0.000 1.345 175 G CA -0.444 44.636 45.100 -0.034 0.000 1.043 175 G HN 0.792 nan 8.290 nan 0.000 0.528 176 Y N 0.267 120.567 120.300 -0.001 0.000 2.439 176 Y HA -0.064 4.482 4.550 -0.005 0.000 0.292 176 Y C 2.690 178.636 175.900 0.076 0.000 1.130 176 Y CA 1.490 59.592 58.100 0.004 0.000 1.254 176 Y CB 0.277 38.737 38.460 -0.000 0.000 1.000 176 Y HN 0.519 nan 8.280 nan 0.000 0.554 177 D N -1.625 118.894 120.400 0.199 0.000 2.310 177 D HA -0.107 4.530 4.640 -0.005 0.000 0.212 177 D C 1.410 177.758 176.300 0.081 0.000 0.965 177 D CA 0.975 55.063 54.000 0.146 0.000 0.879 177 D CB -0.447 40.376 40.800 0.039 0.000 0.921 177 D HN 0.161 nan 8.370 nan 0.000 0.510 178 S N -0.216 115.477 115.700 -0.013 0.000 2.593 178 S HA -0.022 4.445 4.470 -0.005 0.000 0.217 178 S C 0.651 175.029 174.600 -0.370 0.000 0.966 178 S CA -0.492 57.631 58.200 -0.129 0.000 0.914 178 S CB -0.616 62.506 63.200 -0.130 0.000 0.776 178 S HN 0.369 nan 8.310 nan 0.000 0.523 179 N N 1.955 120.525 118.700 -0.218 0.000 2.739 179 N HA 0.074 4.811 4.740 -0.005 0.000 0.266 179 N C 0.757 176.162 175.510 -0.176 0.000 1.168 179 N CA -0.125 52.721 53.050 -0.340 0.000 1.055 179 N CB 0.167 38.545 38.487 -0.182 0.000 1.393 179 N HN 0.037 nan 8.380 nan 0.000 0.514 180 T N -0.057 114.406 114.554 -0.151 0.000 2.721 180 T HA -0.188 4.159 4.350 -0.005 0.000 0.268 180 T C 1.860 176.565 174.700 0.008 0.000 1.038 180 T CA 1.291 63.424 62.100 0.054 0.000 1.145 180 T CB -0.088 68.900 68.868 0.200 0.000 0.858 180 T HN 0.404 nan 8.240 nan 0.000 0.459 181 S N 0.795 116.496 115.700 0.001 0.000 2.402 181 S HA -0.106 4.361 4.470 -0.005 0.000 0.233 181 S C 2.220 176.733 174.600 -0.146 0.000 1.030 181 S CA 0.860 59.038 58.200 -0.036 0.000 1.003 181 S CB -0.505 62.686 63.200 -0.014 0.000 0.813 181 S HN 0.389 nan 8.310 nan 0.000 0.477 182 V N 1.808 121.523 119.914 -0.330 0.000 2.720 182 V HA -0.165 3.952 4.120 -0.005 0.000 0.256 182 V C 2.509 178.390 176.094 -0.355 0.000 1.082 182 V CA 1.322 63.316 62.300 -0.511 0.000 1.101 182 V CB -1.293 29.860 31.823 -1.117 0.000 0.693 182 V HN 0.540 nan 8.190 nan 0.000 0.479 183 A N 0.204 122.911 122.820 -0.188 0.000 1.978 183 A HA -0.204 4.112 4.320 -0.005 0.000 0.220 183 A C 2.148 179.787 177.584 0.092 0.000 1.170 183 A CA 1.977 54.081 52.037 0.111 0.000 0.636 183 A CB -0.473 18.463 19.000 -0.106 0.000 0.810 183 A HN 0.475 nan 8.150 nan 0.000 0.448 184 L N 0.052 121.268 121.223 -0.011 0.000 2.083 184 L HA -0.095 4.242 4.340 -0.005 0.000 0.209 184 L C 2.480 179.338 176.870 -0.021 0.000 1.083 184 L CA 2.466 57.291 54.840 -0.024 0.000 0.752 184 L CB -0.710 41.296 42.059 -0.089 0.000 0.899 184 L HN 0.302 nan 8.230 nan 0.000 0.433 185 S N -0.312 115.389 115.700 0.003 0.000 2.370 185 S HA -0.228 4.238 4.470 -0.005 0.000 0.226 185 S C 1.765 176.427 174.600 0.104 0.000 1.033 185 S CA 1.672 59.932 58.200 0.100 0.000 1.011 185 S CB -0.398 62.925 63.200 0.205 0.000 0.852 185 S HN 0.579 nan 8.310 nan 0.000 0.457 186 E N 0.598 120.818 120.200 0.033 0.000 2.051 186 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 186 E C 2.196 178.708 176.600 -0.146 0.000 0.991 186 E CA 1.298 57.537 56.400 -0.269 0.000 0.799 186 E CB -0.338 29.317 29.700 -0.074 0.000 0.748 186 E HN 0.290 nan 8.360 nan 0.000 0.449 187 V N 1.320 121.234 119.914 0.000 0.000 2.255 187 V HA -0.295 3.822 4.120 -0.005 0.000 0.247 187 V C 2.248 178.316 176.094 -0.044 0.000 1.051 187 V CA 1.968 64.262 62.300 -0.009 0.000 1.018 187 V CB -0.531 31.319 31.823 0.045 0.000 0.641 187 V HN 0.202 nan 8.190 nan 0.000 0.445 188 R N 0.588 121.066 120.500 -0.038 0.000 2.189 188 R HA -0.091 4.245 4.340 -0.005 0.000 0.223 188 R C 2.425 178.712 176.300 -0.021 0.000 1.092 188 R CA 1.452 57.529 56.100 -0.038 0.000 0.989 188 R CB -0.324 29.945 30.300 -0.051 0.000 0.876 188 R HN 0.718 nan 8.270 nan 0.000 0.457 189 S N -0.860 114.828 115.700 -0.020 0.000 2.501 189 S HA 0.067 4.534 4.470 -0.005 0.000 0.220 189 S C 1.314 175.888 174.600 -0.043 0.000 0.997 189 S CA 0.354 58.557 58.200 0.004 0.000 0.919 189 S CB 0.532 63.782 63.200 0.083 0.000 0.778 189 S HN 0.409 nan 8.310 nan 0.000 0.523 190 G N 1.054 109.805 108.800 -0.082 0.000 2.295 190 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.287 190 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.287 190 G C 0.431 175.262 174.900 -0.115 0.000 1.055 190 G CA 0.087 45.134 45.100 -0.089 0.000 0.922 190 G HN 1.367 nan 8.290 nan 0.000 0.503 191 A N -1.374 121.324 122.820 -0.204 0.000 2.500 191 A HA 0.651 4.968 4.320 -0.005 0.000 0.267 191 A C 0.962 178.411 177.584 -0.226 0.000 1.290 191 A CA 0.844 52.742 52.037 -0.232 0.000 0.928 191 A CB 0.324 19.064 19.000 -0.433 0.000 1.066 191 A HN 0.913 nan 8.150 nan 0.000 0.516 192 C N -0.357 118.825 119.300 -0.197 0.000 3.154 192 C HA 0.550 5.006 4.460 -0.005 0.000 0.312 192 C C -0.389 174.516 174.990 -0.143 0.000 1.349 192 C CA -1.083 57.840 59.018 -0.159 0.000 1.518 192 C CB 1.747 29.373 27.740 -0.189 0.000 1.934 192 C HN 0.551 nan 8.230 nan 0.000 0.462 193 E N 1.117 121.239 120.200 -0.129 0.000 2.390 193 E HA 0.338 4.684 4.350 -0.005 0.000 0.261 193 E C -0.801 175.714 176.600 -0.142 0.000 1.076 193 E CA -0.007 56.325 56.400 -0.113 0.000 0.905 193 E CB 0.459 30.101 29.700 -0.097 0.000 0.984 193 E HN 0.447 nan 8.360 nan 0.000 0.427 194 L N 2.544 123.700 121.223 -0.111 0.000 2.371 194 L HA 0.443 4.780 4.340 -0.005 0.000 0.272 194 L C 0.593 177.404 176.870 -0.098 0.000 1.124 194 L CA -0.467 54.308 54.840 -0.110 0.000 0.816 194 L CB 0.074 42.088 42.059 -0.074 0.000 1.129 194 L HN 0.418 nan 8.230 nan 0.000 0.448 195 I N -0.695 119.809 120.570 -0.110 0.000 2.934 195 I HA 0.532 4.699 4.170 -0.005 0.000 0.306 195 I C -0.734 175.332 176.117 -0.084 0.000 1.110 195 I CA -1.087 60.157 61.300 -0.093 0.000 1.019 195 I CB 2.163 40.079 38.000 -0.140 0.000 1.227 195 I HN 0.500 nan 8.210 nan 0.000 0.434 196 K N 3.821 124.190 120.400 -0.052 0.000 2.227 196 K HA 0.622 4.939 4.320 -0.005 0.000 0.280 196 K C -0.872 175.655 176.600 -0.122 0.000 1.041 196 K CA -0.559 55.679 56.287 -0.082 0.000 0.905 196 K CB 1.389 33.868 32.500 -0.035 0.000 1.068 196 K HN 0.673 nan 8.250 nan 0.000 0.470 197 V N 0.309 120.019 119.914 -0.339 0.000 2.960 197 V HA 0.914 5.030 4.120 -0.005 0.000 0.315 197 V C -0.110 175.587 176.094 -0.662 0.000 1.087 197 V CA -0.718 61.307 62.300 -0.459 0.000 0.982 197 V CB 1.664 33.139 31.823 -0.580 0.000 1.039 197 V HN 0.833 nan 8.190 nan 0.000 0.437 198 G N 0.242 108.814 108.800 -0.380 0.000 2.574 198 G HA2 1.015 4.972 3.960 -0.005 0.000 0.299 198 G HA3 1.015 4.972 3.960 -0.005 0.000 0.299 198 G C -0.874 173.650 174.900 -0.626 0.000 1.298 198 G CA -0.393 44.432 45.100 -0.459 0.000 0.952 198 G HN 1.856 nan 8.290 nan 0.000 0.477 199 A N 0.996 123.115 122.820 -1.169 0.000 2.597 199 A HA 0.906 5.223 4.320 -0.005 0.000 0.292 199 A C -3.252 173.849 177.584 -0.805 0.000 1.057 199 A CA -1.139 50.412 52.037 -0.810 0.000 0.674 199 A CB 2.165 21.096 19.000 -0.115 0.000 1.278 199 A HN 0.572 nan 8.150 nan 0.000 0.416 200 P HA 0.638 nan 4.420 nan 0.000 0.297 200 P C -0.809 176.504 177.300 0.021 0.000 1.319 200 P CA -0.089 63.020 63.100 0.015 0.000 0.810 200 P CB 0.806 32.661 31.700 0.257 0.000 0.947 201 I N 0.351 120.917 120.570 -0.006 0.000 3.108 201 I HA 0.579 4.745 4.170 -0.005 0.000 0.312 201 I C -0.561 175.577 176.117 0.035 0.000 1.095 201 I CA -1.758 59.548 61.300 0.009 0.000 1.000 201 I CB 2.024 39.973 38.000 -0.085 0.000 1.229 201 I HN -0.007 nan 8.210 nan 0.000 0.454 202 I N 2.460 123.055 120.570 0.041 0.000 2.297 202 I HA 0.394 4.561 4.170 -0.005 0.000 0.291 202 I C -0.190 175.935 176.117 0.013 0.000 1.033 202 I CA 0.235 61.553 61.300 0.031 0.000 1.253 202 I CB 0.411 38.428 38.000 0.030 0.000 1.396 202 I HN 0.748 nan 8.210 nan 0.000 0.476 203 E N 6.557 126.764 120.200 0.011 0.000 2.224 203 E HA 0.318 4.665 4.350 -0.005 0.000 0.265 203 E C -0.352 176.255 176.600 0.011 0.000 0.878 203 E CA -0.436 55.965 56.400 0.003 0.000 0.759 203 E CB 0.842 30.539 29.700 -0.005 0.000 1.164 203 E HN 0.458 nan 8.360 nan 0.000 0.414 204 N N 3.123 121.828 118.700 0.009 0.000 2.735 204 N HA -0.221 4.516 4.740 -0.005 0.000 0.248 204 N C 0.490 176.009 175.510 0.015 0.000 1.083 204 N CA 1.393 54.450 53.050 0.012 0.000 0.703 204 N CB -1.269 37.226 38.487 0.013 0.000 1.005 204 N HN 0.970 nan 8.380 nan 0.000 0.550 205 G N -0.800 108.010 108.800 0.015 0.000 2.179 205 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.260 205 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.260 205 G C -0.231 174.682 174.900 0.022 0.000 0.977 205 G CA 0.930 46.040 45.100 0.017 0.000 0.641 205 G HN 0.760 nan 8.290 nan 0.000 0.533 206 E N -0.947 119.268 120.200 0.026 0.000 2.408 206 E HA 0.559 4.906 4.350 -0.005 0.000 0.275 206 E C -0.305 176.321 176.600 0.043 0.000 0.935 206 E CA -1.325 55.095 56.400 0.034 0.000 0.775 206 E CB 1.509 31.230 29.700 0.034 0.000 1.277 206 E HN 0.181 nan 8.360 nan 0.000 0.455 207 R N 1.240 121.773 120.500 0.055 0.000 2.484 207 R HA 0.195 4.532 4.340 -0.005 0.000 0.293 207 R C -1.121 175.234 176.300 0.090 0.000 1.023 207 R CA 0.153 56.299 56.100 0.077 0.000 1.037 207 R CB 0.418 30.771 30.300 0.089 0.000 0.951 207 R HN 0.361 nan 8.270 nan 0.000 0.418 208 V N 6.154 126.125 119.914 0.095 0.000 2.577 208 V HA 0.182 4.299 4.120 -0.005 0.000 0.303 208 V C -0.420 175.764 176.094 0.151 0.000 1.042 208 V CA -0.963 61.403 62.300 0.110 0.000 0.872 208 V CB 1.830 33.687 31.823 0.057 0.000 0.998 208 V HN 0.783 nan 8.190 nan 0.000 0.423 209 W N 5.930 127.261 121.300 0.053 0.000 2.546 209 W HA 0.408 5.064 4.660 -0.006 0.000 0.323 209 W C -0.297 176.266 176.519 0.073 0.000 1.272 209 W CA -0.451 56.932 57.345 0.063 0.000 1.404 209 W CB 0.896 30.384 29.460 0.047 0.000 1.411 209 W HN 0.527 nan 8.180 nan 0.000 0.480 210 K N 4.896 124.989 120.400 -0.513 0.000 2.185 210 K HA 0.224 4.541 4.320 -0.005 0.000 0.269 210 K C -0.551 175.911 176.600 -0.231 0.000 0.987 210 K CA -0.186 55.959 56.287 -0.236 0.000 0.865 210 K CB 1.133 33.547 32.500 -0.144 0.000 1.090 210 K HN 0.426 nan 8.250 nan 0.000 0.450 211 E N 3.537 123.720 120.200 -0.028 0.000 2.222 211 E HA 0.537 4.884 4.350 -0.005 0.000 0.272 211 E C -0.745 175.953 176.600 0.163 0.000 0.982 211 E CA -0.840 55.556 56.400 -0.007 0.000 0.842 211 E CB 1.067 30.781 29.700 0.023 0.000 1.144 211 E HN 0.513 nan 8.360 nan 0.000 0.397 212 F N -2.206 117.714 119.950 -0.051 0.000 2.858 212 F HA 0.550 5.074 4.527 -0.006 0.000 0.319 212 F C -1.745 174.053 175.800 -0.003 0.000 1.166 212 F CA -1.306 56.676 58.000 -0.030 0.000 0.899 212 F CB 0.619 39.593 39.000 -0.045 0.000 1.332 212 F HN 0.137 nan 8.300 nan 0.000 0.461 213 V N 1.428 121.448 119.914 0.178 0.000 2.459 213 V HA 0.597 4.714 4.120 -0.005 0.000 0.295 213 V C -1.048 175.123 176.094 0.127 0.000 1.029 213 V CA -0.179 62.156 62.300 0.059 0.000 0.874 213 V CB 1.349 33.202 31.823 0.050 0.000 0.985 213 V HN 0.829 nan 8.190 nan 0.000 0.438 217 Y N 1.036 121.312 120.300 -0.039 0.000 2.810 217 Y HA 0.246 4.793 4.550 -0.005 0.000 0.332 217 Y C 1.046 176.890 175.900 -0.092 0.000 1.243 217 Y CA 0.274 58.364 58.100 -0.018 0.000 1.537 217 Y CB 0.496 38.980 38.460 0.040 0.000 1.265 217 Y HN 0.183 nan 8.280 nan 0.000 0.572 218 D N 1.526 121.935 120.400 0.015 0.000 2.441 218 D HA 0.141 4.777 4.640 -0.005 0.000 0.231 218 D C 0.575 176.571 176.300 -0.507 0.000 1.073 218 D CA -0.368 53.554 54.000 -0.130 0.000 0.850 218 D CB 0.940 41.728 40.800 -0.020 0.000 1.062 218 D HN 0.497 nan 8.370 nan 0.000 0.524 219 S N 2.134 117.420 115.700 -0.690 0.000 2.515 219 S HA -0.104 4.362 4.470 -0.005 0.000 0.231 219 S C 1.064 175.330 174.600 -0.557 0.000 0.987 219 S CA 0.301 57.788 58.200 -1.188 0.000 0.936 219 S CB 0.105 62.908 63.200 -0.661 0.000 0.766 219 S HN 0.303 nan 8.310 nan 0.000 0.528 220 D N 2.142 122.386 120.400 -0.261 0.000 2.219 220 D HA 0.009 4.646 4.640 -0.005 0.000 0.205 220 D C 1.736 178.036 176.300 -0.001 0.000 0.970 220 D CA 1.014 54.964 54.000 -0.083 0.000 0.851 220 D CB -0.192 40.592 40.800 -0.027 0.000 0.943 220 D HN 0.487 nan 8.370 nan 0.000 0.488 221 K N -0.441 119.991 120.400 0.053 0.000 2.365 221 K HA -0.020 4.296 4.320 -0.005 0.000 0.199 221 K C 1.431 178.108 176.600 0.129 0.000 1.045 221 K CA 0.331 56.723 56.287 0.175 0.000 0.962 221 K CB 0.049 32.822 32.500 0.456 0.000 0.759 221 K HN 0.074 nan 8.250 nan 0.000 0.469 222 F N 0.179 120.091 119.950 -0.063 0.000 2.206 222 F HA -0.120 4.404 4.527 -0.006 0.000 0.298 222 F C 2.112 177.827 175.800 -0.142 0.000 1.090 222 F CA 0.508 58.447 58.000 -0.101 0.000 1.323 222 F CB -1.042 37.963 39.000 0.008 0.000 1.028 222 F HN -0.234 nan 8.300 nan 0.000 0.492 223 V N -0.268 119.719 119.914 0.121 0.000 2.427 223 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 223 V C 2.292 178.328 176.094 -0.097 0.000 1.051 223 V CA 1.911 64.236 62.300 0.041 0.000 1.048 223 V CB -0.704 31.149 31.823 0.050 0.000 0.666 223 V HN 0.293 nan 8.190 nan 0.000 0.456 224 E N 0.037 120.161 120.200 -0.125 0.000 2.072 224 E HA -0.130 4.217 4.350 -0.005 0.000 0.190 224 E C 2.248 178.609 176.600 -0.398 0.000 0.982 224 E CA 1.018 57.324 56.400 -0.156 0.000 0.803 224 E CB -0.077 29.612 29.700 -0.019 0.000 0.755 224 E HN 0.591 nan 8.360 nan 0.000 0.453 225 I N 0.534 120.669 120.570 -0.726 0.000 2.208 225 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 225 I C 2.460 178.270 176.117 -0.512 0.000 1.097 225 I CA 1.318 62.118 61.300 -0.832 0.000 1.363 225 I CB -0.400 37.075 38.000 -0.875 0.000 1.051 225 I HN 0.208 nan 8.210 nan 0.000 0.413 226 G N 0.186 108.587 108.800 -0.665 0.000 2.402 226 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.216 226 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.216 226 G C 1.703 176.139 174.900 -0.773 0.000 1.162 226 G CA 0.757 45.059 45.100 -1.331 0.000 0.777 226 G HN 0.239 nan 8.290 nan 0.000 0.539 227 V N 0.761 120.431 119.914 -0.407 0.000 2.287 227 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 227 V C 2.670 178.669 176.094 -0.157 0.000 1.053 227 V CA 2.300 64.484 62.300 -0.194 0.000 1.027 227 V CB -0.521 31.249 31.823 -0.090 0.000 0.646 227 V HN 0.455 nan 8.190 nan 0.000 0.447 228 E N -0.864 119.263 120.200 -0.122 0.000 2.106 228 E HA -0.205 4.141 4.350 -0.005 0.000 0.192 228 E C 2.049 178.507 176.600 -0.236 0.000 0.984 228 E CA 1.328 57.721 56.400 -0.013 0.000 0.806 228 E CB -0.191 29.680 29.700 0.285 0.000 0.750 228 E HN 0.614 nan 8.360 nan 0.000 0.458 229 F N 2.249 121.802 119.950 -0.660 0.000 2.171 229 F HA -0.151 4.373 4.527 -0.006 0.000 0.300 229 F C 1.899 177.381 175.800 -0.530 0.000 1.090 229 F CA 1.444 58.827 58.000 -1.029 0.000 1.293 229 F CB 0.026 38.518 39.000 -0.847 0.000 1.013 229 F HN -0.070 nan 8.300 nan 0.000 0.486 230 E N -0.394 119.567 120.200 -0.399 0.000 2.150 230 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 230 E C 2.032 178.467 176.600 -0.276 0.000 0.985 230 E CA 1.147 57.354 56.400 -0.321 0.000 0.814 230 E CB -0.170 29.460 29.700 -0.116 0.000 0.752 230 E HN 0.606 nan 8.360 nan 0.000 0.466 231 Q N 0.014 119.684 119.800 -0.217 0.000 2.364 231 Q HA -0.082 4.255 4.340 -0.005 0.000 0.207 231 Q C 1.252 177.149 176.000 -0.172 0.000 0.970 231 Q CA 0.928 56.644 55.803 -0.146 0.000 0.888 231 Q CB 0.207 28.902 28.738 -0.072 0.000 0.951 231 Q HN 0.089 nan 8.270 nan 0.000 0.469 232 K N -1.380 118.845 120.400 -0.292 0.000 2.574 232 K HA 0.184 4.501 4.320 -0.005 0.000 0.215 232 K C 0.551 176.930 176.600 -0.370 0.000 1.485 232 K CA 0.253 56.396 56.287 -0.241 0.000 1.006 232 K CB 1.348 33.789 32.500 -0.097 0.000 1.254 232 K HN 0.068 nan 8.250 nan 0.000 0.580 233 G N 0.454 108.790 108.800 -0.774 0.000 2.705 233 G HA2 0.339 4.296 3.960 -0.005 0.000 0.299 233 G HA3 0.339 4.296 3.960 -0.005 0.000 0.299 233 G C -0.875 173.569 174.900 -0.760 0.000 1.315 233 G CA -0.287 44.244 45.100 -0.948 0.000 1.045 233 G HN -0.132 nan 8.290 nan 0.000 0.517 234 T N 0.360 114.611 114.554 -0.506 0.000 2.733 234 T HA 0.527 4.873 4.350 -0.005 0.000 0.294 234 T C -0.517 174.110 174.700 -0.122 0.000 0.956 234 T CA -0.072 61.894 62.100 -0.224 0.000 0.987 234 T CB 1.022 69.856 68.868 -0.058 0.000 0.920 234 T HN 0.352 nan 8.240 nan 0.000 0.470 235 V N 3.566 123.420 119.914 -0.100 0.000 2.733 235 V HA 0.474 4.591 4.120 -0.005 0.000 0.306 235 V C 0.299 176.405 176.094 0.020 0.000 1.084 235 V CA -0.949 61.371 62.300 0.033 0.000 0.905 235 V CB 2.324 34.188 31.823 0.068 0.000 1.010 235 V HN 0.853 nan 8.190 nan 0.000 0.424 239 K N 0.307 120.701 120.400 -0.010 0.000 2.324 239 K HA 0.536 4.853 4.320 -0.005 0.000 0.253 239 K C -0.907 175.684 176.600 -0.014 0.000 0.932 239 K CA -0.828 55.454 56.287 -0.010 0.000 0.799 239 K CB 2.416 34.913 32.500 -0.004 0.000 1.154 239 K HN 0.314 nan 8.250 nan 0.000 0.425 240 I N 2.780 123.340 120.570 -0.017 0.000 2.359 240 I HA 0.170 4.337 4.170 -0.005 0.000 0.284 240 I C 1.119 177.227 176.117 -0.014 0.000 1.018 240 I CA 0.124 61.412 61.300 -0.021 0.000 1.173 240 I CB 0.169 38.150 38.000 -0.032 0.000 1.326 240 I HN 0.990 nan 8.210 nan 0.000 0.462 241 G N 7.371 116.168 108.800 -0.007 0.000 2.629 241 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.313 241 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.313 241 G C 0.759 175.663 174.900 0.007 0.000 1.217 241 G CA 0.474 45.576 45.100 0.005 0.000 0.994 241 G HN 0.577 nan 8.290 nan 0.000 0.549 242 N N 2.107 120.813 118.700 0.011 0.000 2.412 242 N HA 0.350 5.086 4.740 -0.005 0.000 0.184 242 N C 0.996 176.509 175.510 0.005 0.000 1.101 242 N CA 0.940 53.997 53.050 0.011 0.000 0.881 242 N CB 0.093 38.591 38.487 0.018 0.000 0.969 242 N HN 0.952 nan 8.380 nan 0.000 0.459 243 A N 1.185 124.004 122.820 -0.002 0.000 2.409 243 A HA 0.149 4.465 4.320 -0.005 0.000 0.267 243 A C 0.470 178.050 177.584 -0.008 0.000 1.127 243 A CA -0.293 51.740 52.037 -0.007 0.000 0.795 243 A CB 0.266 19.257 19.000 -0.015 0.000 1.061 243 A HN 0.075 nan 8.150 nan 0.000 0.502 244 K N 2.178 122.575 120.400 -0.005 0.000 2.339 244 K HA 0.391 4.708 4.320 -0.005 0.000 0.286 244 K C -1.046 175.545 176.600 -0.015 0.000 1.050 244 K CA -0.233 56.050 56.287 -0.006 0.000 0.956 244 K CB 0.168 32.669 32.500 0.001 0.000 0.990 244 K HN 0.749 nan 8.250 nan 0.000 0.475 245 C N 3.381 122.671 119.300 -0.016 0.000 2.614 245 C HA 0.592 5.049 4.460 -0.005 0.000 0.320 245 C C -0.561 174.418 174.990 -0.019 0.000 1.200 245 C CA -0.969 58.035 59.018 -0.024 0.000 1.700 245 C CB 1.411 29.136 27.740 -0.025 0.000 2.275 245 C HN 0.882 nan 8.230 nan 0.000 0.492 246 R N 1.048 121.531 120.500 -0.028 0.000 2.628 246 R HA 0.802 5.139 4.340 -0.005 0.000 0.288 246 R C -1.177 175.128 176.300 0.009 0.000 0.980 246 R CA -0.440 55.654 56.100 -0.010 0.000 0.891 246 R CB 1.732 32.007 30.300 -0.041 0.000 1.188 246 R HN 0.603 nan 8.270 nan 0.000 0.450 250 Q N 1.917 121.607 119.800 -0.182 0.000 2.096 250 Q HA -0.117 4.219 4.340 -0.005 0.000 0.204 250 Q C 1.238 177.211 176.000 -0.045 0.000 0.982 250 Q CA 1.777 57.529 55.803 -0.086 0.000 0.850 250 Q CB 0.243 28.954 28.738 -0.045 0.000 0.901 250 Q HN 0.432 nan 8.270 nan 0.000 0.422 251 R N 0.258 120.679 120.500 -0.131 0.000 2.096 251 R HA -0.142 4.195 4.340 -0.005 0.000 0.235 251 R C 1.851 178.163 176.300 0.020 0.000 1.127 251 R CA 1.489 57.510 56.100 -0.131 0.000 0.968 251 R CB -0.125 29.914 30.300 -0.436 0.000 0.861 251 R HN 0.307 nan 8.270 nan 0.000 0.440 252 D N 0.737 121.131 120.400 -0.011 0.000 2.084 252 D HA -0.155 4.482 4.640 -0.005 0.000 0.194 252 D C 1.765 178.058 176.300 -0.010 0.000 0.990 252 D CA 0.983 55.037 54.000 0.091 0.000 0.826 252 D CB -0.229 40.700 40.800 0.214 0.000 0.971 252 D HN 0.073 nan 8.370 nan 0.000 0.453 253 I N 0.432 120.822 120.570 -0.300 0.000 2.315 253 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 253 I C 2.069 178.054 176.117 -0.220 0.000 1.117 253 I CA 0.830 61.730 61.300 -0.666 0.000 1.404 253 I CB -0.120 37.407 38.000 -0.789 0.000 1.071 253 I HN -0.188 nan 8.210 nan 0.000 0.419 254 V N 0.977 120.851 119.914 -0.067 0.000 2.295 254 V HA -0.285 3.831 4.120 -0.005 0.000 0.246 254 V C 2.177 178.315 176.094 0.074 0.000 1.049 254 V CA 2.217 64.526 62.300 0.015 0.000 1.024 254 V CB -0.939 30.940 31.823 0.093 0.000 0.648 254 V HN 0.397 nan 8.190 nan 0.000 0.447 255 D N -0.655 119.834 120.400 0.148 0.000 2.117 255 D HA -0.151 4.486 4.640 -0.005 0.000 0.198 255 D C 1.878 178.262 176.300 0.141 0.000 0.982 255 D CA 1.161 55.251 54.000 0.149 0.000 0.828 255 D CB -0.336 40.572 40.800 0.180 0.000 0.967 255 D HN 0.459 nan 8.370 nan 0.000 0.464 256 F N 1.689 121.658 119.950 0.031 0.000 2.134 256 F HA -0.077 4.446 4.527 -0.005 0.000 0.299 256 F C 2.245 178.064 175.800 0.033 0.000 1.097 256 F CA 1.934 59.974 58.000 0.066 0.000 1.264 256 F CB -0.361 38.712 39.000 0.121 0.000 1.001 256 F HN -0.032 nan 8.300 nan 0.000 0.479 257 G N -0.941 107.905 108.800 0.076 0.000 2.422 257 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.218 257 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.218 257 G C 1.626 176.580 174.900 0.090 0.000 1.146 257 G CA 1.296 46.376 45.100 -0.032 0.000 0.769 257 G HN 0.388 nan 8.290 nan 0.000 0.547 258 T N 0.985 115.614 114.554 0.126 0.000 2.652 258 T HA -0.033 4.313 4.350 -0.005 0.000 0.267 258 T C 2.690 177.463 174.700 0.123 0.000 1.039 258 T CA 2.396 64.599 62.100 0.171 0.000 1.153 258 T CB -0.558 68.359 68.868 0.082 0.000 0.863 258 T HN 0.577 nan 8.240 nan 0.000 0.428 259 E N 0.329 120.534 120.200 0.009 0.000 2.085 259 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 259 E C 1.658 178.201 176.600 -0.095 0.000 0.994 259 E CA 1.684 58.050 56.400 -0.058 0.000 0.801 259 E CB -1.489 28.139 29.700 -0.120 0.000 0.743 259 E HN 0.815 nan 8.360 nan 0.000 0.453 260 W N -0.363 120.690 121.300 -0.413 0.000 2.358 260 W HA -0.061 4.596 4.660 -0.005 0.000 0.303 260 W C 1.954 178.297 176.519 -0.292 0.000 1.208 260 W CA 1.868 58.936 57.345 -0.462 0.000 1.274 260 W CB -0.263 28.817 29.460 -0.634 0.000 1.138 260 W HN 0.250 nan 8.180 nan 0.000 0.515 261 F N 0.609 120.695 119.950 0.227 0.000 2.171 261 F HA -0.119 4.404 4.527 -0.005 0.000 0.300 261 F C 2.353 178.117 175.800 -0.061 0.000 1.090 261 F CA 1.777 59.850 58.000 0.122 0.000 1.293 261 F CB -1.065 38.043 39.000 0.180 0.000 1.013 261 F HN -0.206 nan 8.300 nan 0.000 0.486 262 R N 0.476 121.049 120.500 0.122 0.000 2.357 262 R HA -0.073 4.264 4.340 -0.005 0.000 0.202 262 R C 0.088 176.338 176.300 -0.082 0.000 1.047 262 R CA 0.323 56.431 56.100 0.013 0.000 1.034 262 R CB -0.147 30.159 30.300 0.010 0.000 0.875 262 R HN 0.015 nan 8.270 nan 0.000 0.473 263 K N 0.000 120.285 120.400 -0.192 0.000 2.780 263 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 263 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 263 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543