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 3kzl_1_D 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 SNTSVGLSEV 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 0.000 174.616 174.600 0.026 0.000 1.055 -2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 -2 S CB 0.000 63.214 63.200 0.022 0.000 0.593 -1 N N 0.456 119.172 118.700 0.026 0.000 2.181 -1 N HA 0.453 5.193 4.740 0.000 0.000 0.207 -1 N C 0.224 175.756 175.510 0.037 0.000 1.182 -1 N CA 0.368 53.436 53.050 0.030 0.000 0.893 -1 N CB 0.938 39.438 38.487 0.023 0.000 1.032 -1 N HN 0.683 nan 8.380 nan 0.000 0.513 3 D N 1.687 122.100 120.400 0.022 0.000 2.117 3 D HA 0.125 4.765 4.640 0.000 0.000 0.198 3 D C 1.980 178.305 176.300 0.040 0.000 0.982 3 D CA 1.007 55.023 54.000 0.025 0.000 0.828 3 D CB 0.244 41.059 40.800 0.025 0.000 0.967 3 D HN 0.384 nan 8.370 nan 0.000 0.464 4 I N 0.457 121.067 120.570 0.066 0.000 2.179 4 I HA -0.233 3.937 4.170 0.000 0.000 0.242 4 I C 2.471 178.661 176.117 0.122 0.000 1.088 4 I CA 0.585 61.947 61.300 0.104 0.000 1.357 4 I CB -0.197 37.892 38.000 0.147 0.000 1.051 4 I HN -0.128 nan 8.210 nan 0.000 0.409 5 V N 1.132 121.099 119.914 0.088 0.000 2.252 5 V HA -0.362 3.758 4.120 0.000 0.000 0.249 5 V C 2.706 178.798 176.094 -0.002 0.000 1.056 5 V CA 2.225 64.524 62.300 -0.002 0.000 1.022 5 V CB -1.106 30.627 31.823 -0.150 0.000 0.641 5 V HN 0.538 nan 8.190 nan 0.000 0.445 6 A N 0.419 123.236 122.820 -0.005 0.000 2.024 6 A HA -0.189 4.131 4.320 0.000 0.000 0.220 6 A C 2.357 179.949 177.584 0.013 0.000 1.164 6 A CA 2.088 54.123 52.037 -0.004 0.000 0.643 6 A CB -0.612 18.386 19.000 -0.004 0.000 0.806 6 A HN 0.735 nan 8.150 nan 0.000 0.451 7 S N -1.547 114.171 115.700 0.030 0.000 2.593 7 S HA 0.124 4.595 4.470 0.000 0.000 0.217 7 S C 0.452 175.078 174.600 0.044 0.000 0.966 7 S CA 0.467 58.688 58.200 0.035 0.000 0.914 7 S CB -0.336 62.887 63.200 0.040 0.000 0.776 7 S HN 0.303 nan 8.310 nan 0.000 0.523 8 T N 2.347 116.934 114.554 0.055 0.000 2.807 8 T HA 0.406 4.756 4.350 0.000 0.000 0.279 8 T C 0.304 175.033 174.700 0.049 0.000 0.993 8 T CA -0.685 61.459 62.100 0.072 0.000 0.970 8 T CB 1.871 70.823 68.868 0.139 0.000 0.950 8 T HN -0.007 nan 8.240 nan 0.000 0.441 9 Q N 1.506 121.332 119.800 0.045 0.000 2.036 9 Q HA 0.298 4.638 4.340 0.000 0.000 0.195 9 Q C 0.400 176.421 176.000 0.035 0.000 0.971 9 Q CA 1.022 56.843 55.803 0.030 0.000 0.826 9 Q CB 0.120 28.872 28.738 0.024 0.000 0.896 9 Q HN 0.561 nan 8.270 nan 0.000 0.449 10 L N 0.979 122.233 121.223 0.052 0.000 2.323 10 L HA 0.419 4.759 4.340 0.000 0.000 0.265 10 L C -2.277 174.663 176.870 0.117 0.000 1.012 10 L CA -2.218 52.661 54.840 0.066 0.000 0.820 10 L CB 1.809 43.897 42.059 0.048 0.000 1.334 10 L HN -0.025 nan 8.230 nan 0.000 0.427 11 P HA 0.101 nan 4.420 nan 0.000 0.271 11 P C -1.217 176.170 177.300 0.145 0.000 1.216 11 P CA -0.314 62.956 63.100 0.283 0.000 0.776 11 P CB 0.324 32.251 31.700 0.378 0.000 0.881 12 N N 1.118 119.872 118.700 0.090 0.000 2.529 12 N HA 0.284 5.025 4.740 0.000 0.000 0.278 12 N C 0.209 175.686 175.510 -0.055 0.000 1.146 12 N CA 0.281 53.327 53.050 -0.007 0.000 0.980 12 N CB 0.882 39.340 38.487 -0.048 0.000 1.124 12 N HN 0.495 nan 8.380 nan 0.000 0.458 13 T N -2.470 112.058 114.554 -0.043 0.000 2.865 13 T HA 0.432 4.783 4.350 0.000 0.000 0.294 13 T C 1.538 176.205 174.700 -0.055 0.000 1.119 13 T CA -0.769 61.302 62.100 -0.049 0.000 1.007 13 T CB 0.753 69.615 68.868 -0.010 0.000 1.225 13 T HN 0.256 nan 8.240 nan 0.000 0.515 14 I N 0.791 121.329 120.570 -0.053 0.000 2.151 14 I HA -0.200 3.970 4.170 0.000 0.000 0.243 14 I C 2.793 178.887 176.117 -0.039 0.000 1.080 14 I CA 1.535 62.805 61.300 -0.051 0.000 1.339 14 I CB -0.317 37.659 38.000 -0.040 0.000 1.039 14 I HN 0.719 nan 8.210 nan 0.000 0.409 15 K N 0.114 120.499 120.400 -0.025 0.000 2.032 15 K HA -0.208 4.113 4.320 0.000 0.000 0.209 15 K C 2.207 178.795 176.600 -0.020 0.000 1.048 15 K CA 2.236 58.513 56.287 -0.018 0.000 0.927 15 K CB -0.419 32.076 32.500 -0.007 0.000 0.712 15 K HN 0.529 nan 8.250 nan 0.000 0.441 16 T N -0.535 114.008 114.554 -0.019 0.000 2.857 16 T HA -0.046 4.304 4.350 0.000 0.000 0.266 16 T C 1.996 176.679 174.700 -0.028 0.000 1.048 16 T CA 0.754 62.843 62.100 -0.017 0.000 1.139 16 T CB -0.317 68.546 68.868 -0.008 0.000 0.874 16 T HN 0.074 nan 8.240 nan 0.000 0.455 17 I N 1.618 122.163 120.570 -0.041 0.000 2.252 17 I HA -0.137 4.034 4.170 0.000 0.000 0.245 17 I C 2.959 179.045 176.117 -0.051 0.000 1.102 17 I CA 1.375 62.643 61.300 -0.052 0.000 1.385 17 I CB -0.770 37.188 38.000 -0.070 0.000 1.064 17 I HN 0.267 nan 8.210 nan 0.000 0.414 18 T N 0.500 115.025 114.554 -0.048 0.000 2.652 18 T HA -0.246 4.104 4.350 0.000 0.000 0.267 18 T C 1.846 176.523 174.700 -0.037 0.000 1.039 18 T CA 1.892 63.965 62.100 -0.045 0.000 1.153 18 T CB -0.526 68.320 68.868 -0.037 0.000 0.863 18 T HN 0.437 nan 8.240 nan 0.000 0.428 19 N N 0.820 119.502 118.700 -0.029 0.000 2.104 19 N HA -0.177 4.564 4.740 0.000 0.000 0.190 19 N C 1.238 176.731 175.510 -0.028 0.000 1.024 19 N CA 1.554 54.590 53.050 -0.025 0.000 0.853 19 N CB -0.153 38.324 38.487 -0.017 0.000 1.008 19 N HN 0.279 nan 8.380 nan 0.000 0.424 20 D N 1.011 121.393 120.400 -0.030 0.000 2.117 20 D HA -0.100 4.541 4.640 0.000 0.000 0.197 20 D C 2.199 178.475 176.300 -0.040 0.000 0.987 20 D CA 0.537 54.518 54.000 -0.031 0.000 0.829 20 D CB -0.316 40.465 40.800 -0.031 0.000 0.961 20 D HN 0.345 nan 8.370 nan 0.000 0.460 21 L N 0.410 121.604 121.223 -0.048 0.000 2.046 21 L HA -0.138 4.202 4.340 0.000 0.000 0.208 21 L C 2.638 179.473 176.870 -0.058 0.000 1.077 21 L CA 1.170 55.975 54.840 -0.058 0.000 0.747 21 L CB -0.241 41.777 42.059 -0.068 0.000 0.896 21 L HN -0.054 nan 8.230 nan 0.000 0.432 22 R N 0.162 120.632 120.500 -0.049 0.000 2.081 22 R HA -0.154 4.187 4.340 0.000 0.000 0.235 22 R C 2.317 178.591 176.300 -0.043 0.000 1.131 22 R CA 1.264 57.336 56.100 -0.047 0.000 0.960 22 R CB -0.244 30.034 30.300 -0.036 0.000 0.856 22 R HN 0.334 nan 8.270 nan 0.000 0.436 23 K N 0.481 120.860 120.400 -0.035 0.000 2.147 23 K HA -0.140 4.180 4.320 0.000 0.000 0.205 23 K C 1.947 178.528 176.600 -0.032 0.000 1.049 23 K CA 0.874 57.144 56.287 -0.029 0.000 0.936 23 K CB -0.167 32.320 32.500 -0.023 0.000 0.722 23 K HN 0.019 nan 8.250 nan 0.000 0.446 24 L N -0.248 120.952 121.223 -0.038 0.000 2.275 24 L HA -0.039 4.301 4.340 0.000 0.000 0.215 24 L C 1.128 177.969 176.870 -0.049 0.000 1.119 24 L CA 2.045 56.862 54.840 -0.038 0.000 0.790 24 L CB -0.031 42.003 42.059 -0.042 0.000 0.919 24 L HN 0.432 nan 8.230 nan 0.000 0.443 25 G N -1.812 106.947 108.800 -0.067 0.000 2.205 25 G HA2 -0.184 3.777 3.960 0.000 0.000 0.180 25 G HA3 -0.184 3.777 3.960 0.000 0.000 0.180 25 G C -0.082 174.722 174.900 -0.160 0.000 1.004 25 G CA -0.000 45.043 45.100 -0.094 0.000 0.670 25 G HN 0.204 nan 8.290 nan 0.000 0.496 26 L N 1.328 122.464 121.223 -0.145 0.000 2.416 26 L HA 0.684 5.024 4.340 0.000 0.000 0.272 26 L C 0.403 177.194 176.870 -0.132 0.000 1.161 26 L CA 0.620 55.357 54.840 -0.171 0.000 0.845 26 L CB 0.699 42.682 42.059 -0.126 0.000 1.119 26 L HN 0.210 nan 8.230 nan 0.000 0.464 27 K N 3.270 123.586 120.400 -0.140 0.000 2.508 27 K HA 0.310 4.631 4.320 0.000 0.000 0.260 27 K C -1.151 175.419 176.600 -0.050 0.000 0.949 27 K CA -1.140 55.095 56.287 -0.087 0.000 0.834 27 K CB 1.979 34.424 32.500 -0.091 0.000 1.365 27 K HN 0.401 nan 8.250 nan 0.000 0.437 28 K N 1.190 121.577 120.400 -0.021 0.000 2.511 28 K HA 0.153 4.474 4.320 0.000 0.000 0.280 28 K C 0.177 176.783 176.600 0.010 0.000 1.008 28 K CA 1.350 57.640 56.287 0.006 0.000 1.050 28 K CB -0.005 32.501 32.500 0.010 0.000 0.889 28 K HN 0.760 nan 8.250 nan 0.000 0.484 32 V N 4.607 124.580 119.914 0.099 0.000 2.777 32 V HA 0.749 4.869 4.120 0.000 0.000 0.306 32 V C -1.188 174.912 176.094 0.010 0.000 1.112 32 V CA -0.864 61.483 62.300 0.077 0.000 0.917 32 V CB 1.772 33.618 31.823 0.039 0.000 1.018 32 V HN 0.949 nan 8.190 nan 0.000 0.426 33 I N 6.953 127.522 120.570 -0.001 0.000 2.353 33 I HA 0.685 4.855 4.170 0.000 0.000 0.293 33 I C -0.955 175.046 176.117 -0.192 0.000 0.992 33 I CA -0.305 60.947 61.300 -0.080 0.000 1.268 33 I CB 1.481 39.479 38.000 -0.004 0.000 1.387 33 I HN 0.503 nan 8.210 nan 0.000 0.478 34 V N 7.166 126.868 119.914 -0.352 0.000 2.555 34 V HA 0.525 4.645 4.120 0.000 0.000 0.302 34 V C -0.534 175.238 176.094 -0.537 0.000 1.038 34 V CA -0.635 61.459 62.300 -0.343 0.000 0.887 34 V CB 1.600 33.249 31.823 -0.290 0.000 0.991 34 V HN 0.633 nan 8.190 nan 0.000 0.434 35 H N 2.519 121.539 119.070 -0.083 0.000 2.679 35 H HA 0.755 5.311 4.556 0.001 0.000 0.360 35 H C -0.445 174.836 175.328 -0.077 0.000 1.105 35 H CA -0.375 55.630 56.048 -0.072 0.000 1.196 35 H CB 2.345 32.070 29.762 -0.062 0.000 1.636 35 H HN 0.794 nan 8.280 nan 0.000 0.531 36 S N 1.330 117.049 115.700 0.033 0.000 2.570 36 S HA 0.450 4.921 4.470 0.000 0.000 0.270 36 S C -0.849 173.746 174.600 -0.009 0.000 1.149 36 S CA -0.956 57.237 58.200 -0.010 0.000 0.837 36 S CB 2.371 65.539 63.200 -0.053 0.000 1.124 36 S HN 0.491 nan 8.310 nan 0.000 0.465 37 S N 1.336 117.026 115.700 -0.017 0.000 2.640 37 S HA 0.441 4.912 4.470 0.000 0.000 0.320 37 S C 0.473 175.058 174.600 -0.026 0.000 1.097 37 S CA -0.811 57.380 58.200 -0.015 0.000 1.092 37 S CB 0.891 64.085 63.200 -0.009 0.000 0.988 37 S HN 0.891 nan 8.310 nan 0.000 0.470 38 L N 5.728 126.933 121.223 -0.030 0.000 2.046 38 L HA -0.017 4.323 4.340 0.000 0.000 0.208 38 L C 2.597 179.445 176.870 -0.038 0.000 1.077 38 L CA 2.765 57.578 54.840 -0.045 0.000 0.747 38 L CB -0.886 41.144 42.059 -0.049 0.000 0.896 38 L HN 0.914 nan 8.230 nan 0.000 0.432 39 S N -1.574 114.116 115.700 -0.017 0.000 2.402 39 S HA -0.179 4.291 4.470 0.000 0.000 0.229 39 S C 2.100 176.702 174.600 0.004 0.000 1.021 39 S CA 1.080 59.280 58.200 -0.000 0.000 0.974 39 S CB -1.121 62.086 63.200 0.012 0.000 0.800 39 S HN 0.663 nan 8.310 nan 0.000 0.484 40 S N 1.919 117.617 115.700 -0.003 0.000 2.442 40 S HA 0.049 4.519 4.470 0.000 0.000 0.236 40 S C 1.729 176.327 174.600 -0.002 0.000 1.007 40 S CA 0.856 59.056 58.200 -0.000 0.000 0.965 40 S CB -0.921 62.276 63.200 -0.005 0.000 0.773 40 S HN 0.594 nan 8.310 nan 0.000 0.504 41 I N 1.789 122.351 120.570 -0.014 0.000 2.493 41 I HA 0.140 4.310 4.170 0.000 0.000 0.254 41 I C 1.645 177.763 176.117 0.003 0.000 1.160 41 I CA 0.768 62.057 61.300 -0.018 0.000 1.445 41 I CB -1.021 36.952 38.000 -0.046 0.000 1.086 41 I HN 0.666 nan 8.210 nan 0.000 0.433 42 G N -0.121 108.692 108.800 0.022 0.000 2.685 42 G HA2 -0.297 3.663 3.960 0.000 0.000 0.387 42 G HA3 -0.297 3.663 3.960 0.000 0.000 0.387 42 G C -0.913 174.036 174.900 0.080 0.000 1.324 42 G CA -0.492 44.649 45.100 0.069 0.000 0.878 42 G HN 0.248 nan 8.290 nan 0.000 0.527 43 W N 0.439 121.737 121.300 -0.004 0.000 2.308 43 W HA 0.592 5.250 4.660 -0.005 0.000 0.324 43 W C 0.415 176.931 176.519 -0.005 0.000 1.387 43 W CA 0.006 57.349 57.345 -0.003 0.000 1.250 43 W CB 0.123 29.582 29.460 -0.002 0.000 1.257 43 W HN 0.469 nan 8.180 nan 0.000 0.554 44 I N 5.846 125.834 120.570 -0.971 0.000 2.433 44 I HA 0.081 4.251 4.170 0.000 0.000 0.292 44 I C 0.300 175.614 176.117 -1.337 0.000 1.001 44 I CA -0.916 59.895 61.300 -0.816 0.000 1.119 44 I CB 1.750 39.475 38.000 -0.458 0.000 1.289 44 I HN 0.255 nan 8.210 nan 0.000 0.438 45 S N 4.581 119.740 115.700 -0.902 0.000 2.429 45 S HA 0.417 4.887 4.470 0.000 0.000 0.292 45 S C 0.979 175.390 174.600 -0.315 0.000 1.183 45 S CA 0.728 58.585 58.200 -0.571 0.000 1.088 45 S CB -0.366 62.780 63.200 -0.091 0.000 1.018 45 S HN 1.079 nan 8.310 nan 0.000 0.511 46 G N 3.492 112.128 108.800 -0.274 0.000 2.179 46 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 46 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 46 G C 1.201 176.001 174.900 -0.167 0.000 0.990 46 G CA 0.284 45.294 45.100 -0.151 0.000 0.646 46 G HN 1.826 nan 8.290 nan 0.000 0.517 47 G N 0.427 109.061 108.800 -0.277 0.000 2.634 47 G HA2 0.046 4.007 3.960 0.000 0.000 0.309 47 G HA3 0.046 4.007 3.960 0.000 0.000 0.309 47 G C 1.700 176.515 174.900 -0.141 0.000 1.265 47 G CA 2.602 47.570 45.100 -0.220 0.000 0.998 47 G HN 1.945 nan 8.290 nan 0.000 0.551 48 A N -1.345 121.423 122.820 -0.086 0.000 1.933 48 A HA 0.171 4.491 4.320 0.000 0.000 0.218 48 A C 2.791 180.354 177.584 -0.035 0.000 1.175 48 A CA 3.239 55.243 52.037 -0.054 0.000 0.628 48 A CB -0.657 18.332 19.000 -0.018 0.000 0.814 48 A HN 1.410 nan 8.150 nan 0.000 0.444 49 V N -0.116 119.793 119.914 -0.009 0.000 2.287 49 V HA -0.305 3.815 4.120 0.000 0.000 0.248 49 V C 3.082 179.167 176.094 -0.015 0.000 1.053 49 V CA 2.077 64.400 62.300 0.038 0.000 1.027 49 V CB -1.274 30.576 31.823 0.046 0.000 0.646 49 V HN 0.640 nan 8.190 nan 0.000 0.447 50 A N -0.292 122.491 122.820 -0.061 0.000 1.892 50 A HA -0.201 4.119 4.320 0.000 0.000 0.218 50 A C 2.389 179.912 177.584 -0.101 0.000 1.188 50 A CA 2.353 54.340 52.037 -0.084 0.000 0.631 50 A CB -0.791 18.138 19.000 -0.120 0.000 0.822 50 A HN 0.356 nan 8.150 nan 0.000 0.447 51 V N -0.471 119.376 119.914 -0.112 0.000 2.295 51 V HA -0.234 3.887 4.120 0.000 0.000 0.246 51 V C 2.565 178.562 176.094 -0.162 0.000 1.049 51 V CA 1.998 64.222 62.300 -0.127 0.000 1.024 51 V CB -0.822 30.927 31.823 -0.122 0.000 0.648 51 V HN 0.380 nan 8.190 nan 0.000 0.447 52 V N -0.222 119.589 119.914 -0.171 0.000 2.343 52 V HA -0.192 3.928 4.120 0.000 0.000 0.247 52 V C 2.574 178.472 176.094 -0.326 0.000 1.051 52 V CA 1.783 63.916 62.300 -0.279 0.000 1.036 52 V CB -0.625 31.001 31.823 -0.328 0.000 0.654 52 V HN 0.565 nan 8.190 nan 0.000 0.451 53 E N 0.342 120.416 120.200 -0.210 0.000 2.153 53 E HA -0.166 4.184 4.350 0.000 0.000 0.194 53 E C 2.344 178.854 176.600 -0.151 0.000 0.988 53 E CA 1.402 57.703 56.400 -0.166 0.000 0.811 53 E CB -0.370 29.295 29.700 -0.058 0.000 0.746 53 E HN 0.590 nan 8.360 nan 0.000 0.466 54 A N 1.635 124.374 122.820 -0.134 0.000 1.855 54 A HA -0.076 4.244 4.320 0.000 0.000 0.215 54 A C 1.708 179.218 177.584 -0.123 0.000 1.191 54 A CA 0.572 52.544 52.037 -0.109 0.000 0.613 54 A CB -0.703 18.238 19.000 -0.097 0.000 0.829 54 A HN 0.103 nan 8.150 nan 0.000 0.442 58 V N 2.008 121.916 119.914 -0.011 0.000 2.379 58 V HA -0.041 4.080 4.120 0.000 0.000 0.243 58 V C 2.181 178.287 176.094 0.019 0.000 1.035 58 V CA 1.585 63.879 62.300 -0.009 0.000 1.035 58 V CB -0.354 31.446 31.823 -0.039 0.000 0.673 58 V HN 0.325 nan 8.190 nan 0.000 0.457 59 I N 0.466 121.064 120.570 0.046 0.000 2.286 59 I HA -0.057 4.113 4.170 0.000 0.000 0.245 59 I C 1.386 177.594 176.117 0.152 0.000 1.104 59 I CA 1.734 63.092 61.300 0.096 0.000 1.397 59 I CB -1.539 36.547 38.000 0.143 0.000 1.072 59 I HN 0.749 nan 8.210 nan 0.000 0.417 60 T N -0.881 113.819 114.554 0.244 0.000 0.541 60 T HA -0.269 4.081 4.350 0.000 0.000 0.774 60 T C 0.898 175.722 174.700 0.207 0.000 0.992 60 T CA 0.841 63.110 62.100 0.282 0.000 4.077 60 T CB -0.810 68.133 68.868 0.125 0.000 2.303 60 T HN 0.472 nan 8.240 nan 0.000 0.398 61 E N 0.707 120.900 120.200 -0.011 0.000 2.267 61 E HA -0.150 4.200 4.350 0.000 0.000 0.197 61 E C 1.922 178.375 176.600 -0.244 0.000 0.998 61 E CA 1.399 57.565 56.400 -0.390 0.000 0.830 61 E CB -0.095 29.438 29.700 -0.279 0.000 0.751 61 E HN 0.604 nan 8.360 nan 0.000 0.491 62 E N 0.005 120.145 120.200 -0.100 0.000 2.358 62 E HA -0.001 4.349 4.350 0.000 0.000 0.195 62 E C 1.014 177.589 176.600 -0.042 0.000 1.010 62 E CA 0.358 56.712 56.400 -0.077 0.000 0.856 62 E CB 0.028 29.709 29.700 -0.032 0.000 0.795 62 E HN 0.171 nan 8.360 nan 0.000 0.504 63 G N -0.121 108.680 108.800 0.003 0.000 2.671 63 G HA2 0.474 4.435 3.960 0.000 0.000 0.275 63 G HA3 0.474 4.435 3.960 0.000 0.000 0.275 63 G C -0.649 174.294 174.900 0.072 0.000 1.368 63 G CA -0.268 44.870 45.100 0.063 0.000 1.044 63 G HN -0.022 nan 8.290 nan 0.000 0.543 64 T N 0.159 114.798 114.554 0.141 0.000 2.971 64 T HA 0.462 4.812 4.350 0.000 0.000 0.304 64 T C -0.625 174.198 174.700 0.204 0.000 1.038 64 T CA -0.130 62.076 62.100 0.177 0.000 1.007 64 T CB 1.398 70.371 68.868 0.175 0.000 1.055 64 T HN 0.359 nan 8.240 nan 0.000 0.451 65 I N 3.809 124.561 120.570 0.303 0.000 2.354 65 I HA 0.526 4.697 4.170 0.000 0.000 0.292 65 I C -0.645 175.581 176.117 0.182 0.000 0.989 65 I CA -0.790 60.607 61.300 0.162 0.000 1.188 65 I CB 1.233 39.273 38.000 0.066 0.000 1.342 65 I HN 0.474 nan 8.210 nan 0.000 0.457 69 T N -2.612 111.814 114.554 -0.214 0.000 3.624 69 T HA 0.266 4.617 4.350 0.000 0.000 0.244 69 T C 0.120 174.799 174.700 -0.034 0.000 1.063 69 T CA -0.561 61.517 62.100 -0.036 0.000 1.252 69 T CB 0.118 69.033 68.868 0.078 0.000 1.021 69 T HN 0.390 nan 8.240 nan 0.000 0.590 70 Q N 1.555 121.297 119.800 -0.097 0.000 2.394 70 Q HA 0.428 4.768 4.340 0.000 0.000 0.248 70 Q C 0.021 176.031 176.000 0.017 0.000 0.992 70 Q CA -0.231 55.531 55.803 -0.068 0.000 0.888 70 Q CB 0.818 29.495 28.738 -0.102 0.000 1.257 70 Q HN 0.687 nan 8.270 nan 0.000 0.462 71 S N -1.436 114.296 115.700 0.054 0.000 2.407 71 S HA 0.100 4.570 4.470 0.000 0.000 0.166 71 S C 0.580 175.237 174.600 0.096 0.000 1.445 71 S CA -0.371 57.888 58.200 0.098 0.000 1.260 71 S CB 0.393 63.712 63.200 0.199 0.000 1.401 71 S HN 0.635 nan 8.310 nan 0.000 0.379 72 S N 1.310 117.041 115.700 0.053 0.000 2.469 72 S HA -0.187 4.283 4.470 0.000 0.000 0.238 72 S C 1.489 176.120 174.600 0.053 0.000 0.998 72 S CA 1.088 59.324 58.200 0.060 0.000 0.957 72 S CB -0.612 62.592 63.200 0.007 0.000 0.764 72 S HN 0.762 nan 8.310 nan 0.000 0.514 73 D N 1.316 121.719 120.400 0.006 0.000 2.350 73 D HA -0.067 4.573 4.640 0.000 0.000 0.216 73 D C 1.309 177.755 176.300 0.243 0.000 0.968 73 D CA 0.345 54.336 54.000 -0.015 0.000 0.894 73 D CB -0.367 40.409 40.800 -0.041 0.000 0.909 73 D HN 0.406 nan 8.370 nan 0.000 0.520 74 L N 1.085 122.461 121.223 0.255 0.000 2.591 74 L HA 0.089 4.429 4.340 0.000 0.000 0.228 74 L C 1.037 178.139 176.870 0.386 0.000 1.133 74 L CA 0.019 55.051 54.840 0.319 0.000 0.880 74 L CB -0.307 41.898 42.059 0.243 0.000 1.033 74 L HN 0.030 nan 8.230 nan 0.000 0.450 75 S N -2.344 113.633 115.700 0.462 0.000 2.645 75 S HA 0.139 4.609 4.470 0.000 0.000 0.266 75 S C 0.167 175.087 174.600 0.533 0.000 1.258 75 S CA -0.885 57.585 58.200 0.450 0.000 0.990 75 S CB 0.932 64.389 63.200 0.428 0.000 0.967 75 S HN 0.161 nan 8.310 nan 0.000 0.556 76 D N 1.947 122.542 120.400 0.325 0.000 2.434 76 D HA 0.094 4.734 4.640 0.000 0.000 0.252 76 D C -1.175 174.750 176.300 -0.624 0.000 1.185 76 D CA -1.511 52.511 54.000 0.036 0.000 0.886 76 D CB 1.093 41.863 40.800 -0.051 0.000 1.148 76 D HN 0.318 nan 8.370 nan 0.000 0.483 77 P HA -0.155 nan 4.420 nan 0.000 0.228 77 P C 1.149 177.343 177.300 -1.842 0.000 1.151 77 P CA 0.827 62.641 63.100 -2.143 0.000 0.770 77 P CB 0.019 30.688 31.700 -1.717 0.000 0.786 78 K N -0.255 119.117 120.400 -1.713 0.000 2.152 78 K HA -0.177 4.143 4.320 0.000 0.000 0.206 78 K C 1.304 177.440 176.600 -0.773 0.000 1.048 78 K CA 1.308 56.531 56.287 -1.773 0.000 0.933 78 K CB -0.923 30.907 32.500 -1.116 0.000 0.721 78 K HN 0.181 nan 8.250 nan 0.000 0.447 79 H N -0.797 118.001 119.070 -0.454 0.000 2.526 79 H HA 0.115 4.671 4.556 0.000 0.000 0.274 79 H C -0.345 175.044 175.328 0.101 0.000 0.999 79 H CA -0.495 55.480 56.048 -0.121 0.000 1.157 79 H CB -0.250 29.498 29.762 -0.023 0.000 1.407 79 H HN 0.209 nan 8.280 nan 0.000 0.568 80 W N 1.723 122.992 121.300 -0.051 0.000 2.238 80 W HA 0.202 4.862 4.660 0.001 0.000 0.321 80 W C 1.304 177.839 176.519 0.026 0.000 1.293 80 W CA -0.381 56.964 57.345 0.000 0.000 1.204 80 W CB 0.727 30.188 29.460 0.001 0.000 1.167 80 W HN 0.063 nan 8.180 nan 0.000 0.553 81 S N 0.391 116.225 115.700 0.223 0.000 2.663 81 S HA 0.206 4.676 4.470 0.000 0.000 0.247 81 S C 0.996 175.638 174.600 0.070 0.000 1.074 81 S CA -0.033 58.242 58.200 0.125 0.000 0.955 81 S CB 0.262 63.510 63.200 0.080 0.000 0.901 81 S HN 0.392 nan 8.310 nan 0.000 0.505 82 R N 2.622 123.134 120.500 0.020 0.000 3.301 82 R HA 0.727 5.067 4.340 0.000 0.000 0.286 82 R C -2.473 173.789 176.300 -0.065 0.000 1.386 82 R CA -1.305 54.780 56.100 -0.025 0.000 1.607 82 R CB -1.254 29.017 30.300 -0.047 0.000 1.305 82 R HN 0.665 nan 8.270 nan 0.000 0.637 83 P HA 0.624 nan 4.420 nan 0.000 0.289 83 P C -3.073 174.322 177.300 0.159 0.000 1.300 83 P CA -1.969 61.168 63.100 0.061 0.000 0.828 83 P CB 1.501 33.237 31.700 0.061 0.000 1.235 84 P HA 0.232 nan 4.420 nan 0.000 0.278 84 P C -0.804 176.626 177.300 0.217 0.000 1.266 84 P CA -0.333 62.924 63.100 0.261 0.000 0.807 84 P CB 0.971 32.780 31.700 0.182 0.000 1.094 85 V N -3.989 116.074 119.914 0.249 0.000 2.962 85 V HA 0.579 4.699 4.120 0.000 0.000 0.313 85 V C -2.840 173.135 176.094 -0.198 0.000 1.099 85 V CA -3.125 59.140 62.300 -0.058 0.000 0.971 85 V CB 0.948 32.859 31.823 0.147 0.000 1.028 85 V HN 0.291 nan 8.190 nan 0.000 0.430 86 P HA 0.060 nan 4.420 nan 0.000 0.267 86 P C 0.728 177.566 177.300 -0.770 0.000 1.195 86 P CA 0.395 63.072 63.100 -0.707 0.000 0.773 86 P CB 0.581 31.733 31.700 -0.914 0.000 0.837 87 E N 2.004 121.639 120.200 -0.942 0.000 2.150 87 E HA -0.209 4.141 4.350 0.000 0.000 0.193 87 E C 1.942 178.042 176.600 -0.833 0.000 0.985 87 E CA 1.367 56.816 56.400 -1.585 0.000 0.814 87 E CB -0.044 28.906 29.700 -1.251 0.000 0.752 87 E HN 0.566 nan 8.360 nan 0.000 0.466 88 E N -0.218 119.754 120.200 -0.381 0.000 2.472 88 E HA -0.168 4.182 4.350 0.000 0.000 0.200 88 E C 1.097 177.788 176.600 0.151 0.000 1.046 88 E CA 1.112 57.460 56.400 -0.086 0.000 0.871 88 E CB -0.799 28.902 29.700 0.001 0.000 0.806 88 E HN 0.425 nan 8.360 nan 0.000 0.533 89 W N -0.858 120.348 121.300 -0.158 0.000 2.737 89 W HA 0.208 4.869 4.660 0.000 0.000 0.262 89 W C 1.605 178.154 176.519 0.050 0.000 1.282 89 W CA -0.734 56.599 57.345 -0.021 0.000 1.386 89 W CB -0.746 28.748 29.460 0.056 0.000 1.099 89 W HN 0.401 nan 8.180 nan 0.000 0.621 90 W N 0.820 122.130 121.300 0.017 0.000 2.318 90 W HA -0.225 4.435 4.660 0.000 0.000 0.313 90 W C 2.364 178.740 176.519 -0.239 0.000 1.221 90 W CA 1.511 58.751 57.345 -0.175 0.000 1.266 90 W CB -1.744 27.586 29.460 -0.217 0.000 1.150 90 W HN 0.008 nan 8.180 nan 0.000 0.496 91 Q N 0.137 119.964 119.800 0.044 0.000 2.123 91 Q HA -0.052 4.289 4.340 0.000 0.000 0.199 91 Q C 2.059 177.990 176.000 -0.115 0.000 0.966 91 Q CA 1.487 57.232 55.803 -0.096 0.000 0.845 91 Q CB -0.691 28.008 28.738 -0.065 0.000 0.907 91 Q HN 0.349 nan 8.270 nan 0.000 0.439 92 I N -0.266 120.275 120.570 -0.048 0.000 2.163 92 I HA -0.290 3.880 4.170 0.000 0.000 0.243 92 I C 2.014 178.091 176.117 -0.066 0.000 1.085 92 I CA 1.113 62.380 61.300 -0.056 0.000 1.347 92 I CB -0.321 37.645 38.000 -0.056 0.000 1.044 92 I HN 0.200 nan 8.210 nan 0.000 0.408 93 I N 0.351 120.889 120.570 -0.053 0.000 2.179 93 I HA -0.295 3.876 4.170 0.000 0.000 0.242 93 I C 2.740 178.756 176.117 -0.169 0.000 1.088 93 I CA 1.474 62.743 61.300 -0.053 0.000 1.357 93 I CB -0.368 37.604 38.000 -0.045 0.000 1.051 93 I HN 0.135 nan 8.210 nan 0.000 0.409 94 R N 0.437 120.674 120.500 -0.437 0.000 2.096 94 R HA -0.171 4.169 4.340 0.000 0.000 0.235 94 R C 1.523 177.642 176.300 -0.301 0.000 1.127 94 R CA 1.502 57.095 56.100 -0.846 0.000 0.968 94 R CB -0.330 29.212 30.300 -1.263 0.000 0.861 94 R HN 0.353 nan 8.270 nan 0.000 0.440 95 D N -0.683 119.613 120.400 -0.173 0.000 2.347 95 D HA -0.011 4.629 4.640 0.000 0.000 0.213 95 D C 0.968 177.278 176.300 0.015 0.000 0.985 95 D CA 0.783 54.754 54.000 -0.048 0.000 0.879 95 D CB 0.137 40.905 40.800 -0.054 0.000 0.919 95 D HN 0.213 nan 8.370 nan 0.000 0.526 96 N N -0.693 118.021 118.700 0.024 0.000 2.218 96 N HA 0.003 4.743 4.740 0.000 0.000 0.224 96 N C 0.154 175.718 175.510 0.090 0.000 1.248 96 N CA -0.046 53.031 53.050 0.046 0.000 0.875 96 N CB 1.765 40.259 38.487 0.012 0.000 1.165 96 N HN -0.041 nan 8.380 nan 0.000 0.485 97 V N 4.457 124.452 119.914 0.135 0.000 2.617 97 V HA 0.090 4.210 4.120 0.000 0.000 0.304 97 V C -2.188 174.012 176.094 0.178 0.000 1.040 97 V CA -0.869 61.541 62.300 0.183 0.000 1.149 97 V CB 0.653 32.641 31.823 0.275 0.000 0.914 97 V HN 0.034 nan 8.190 nan 0.000 0.487 98 P HA 0.213 nan 4.420 nan 0.000 0.268 98 P C -0.506 176.877 177.300 0.138 0.000 1.204 98 P CA 0.107 63.275 63.100 0.115 0.000 0.768 98 P CB 0.525 32.273 31.700 0.081 0.000 0.842 99 A N 4.012 126.905 122.820 0.121 0.000 2.520 99 A HA 0.070 4.390 4.320 0.000 0.000 0.235 99 A C 0.066 177.727 177.584 0.129 0.000 1.065 99 A CA -0.139 51.976 52.037 0.130 0.000 0.764 99 A CB -0.618 18.440 19.000 0.097 0.000 1.002 99 A HN 0.545 nan 8.150 nan 0.000 0.502 100 F N 1.286 121.247 119.950 0.017 0.000 2.608 100 F HA 0.213 4.741 4.527 0.001 0.000 0.380 100 F C 0.534 176.329 175.800 -0.008 0.000 1.083 100 F CA 1.009 59.011 58.000 0.003 0.000 1.266 100 F CB 0.313 39.299 39.000 -0.024 0.000 1.076 100 F HN 0.632 nan 8.300 nan 0.000 0.574 101 E N 8.152 127.906 120.200 -0.743 0.000 2.260 101 E HA 0.175 4.525 4.350 0.000 0.000 0.266 101 E C -2.035 174.017 176.600 -0.913 0.000 0.887 101 E CA -1.835 54.198 56.400 -0.611 0.000 0.777 101 E CB 1.931 31.477 29.700 -0.258 0.000 1.205 101 E HN 0.338 nan 8.360 nan 0.000 0.414 102 P HA -0.192 nan 4.420 nan 0.000 0.217 102 P C 0.781 177.841 177.300 -0.400 0.000 1.150 102 P CA 1.309 64.050 63.100 -0.599 0.000 0.832 102 P CB 0.238 31.728 31.700 -0.350 0.000 0.787 103 H N -1.374 117.596 119.070 -0.166 0.000 2.559 103 H HA 0.162 4.718 4.556 0.001 0.000 0.273 103 H C 1.918 177.181 175.328 -0.108 0.000 1.000 103 H CA 0.752 56.738 56.048 -0.103 0.000 1.195 103 H CB 0.011 29.729 29.762 -0.073 0.000 1.368 103 H HN 0.280 nan 8.280 nan 0.000 0.592 104 I N -0.641 119.884 120.570 -0.076 0.000 4.228 104 I HA -0.008 4.162 4.170 0.000 0.000 0.298 104 I C 0.348 176.417 176.117 -0.080 0.000 1.206 104 I CA 0.182 61.445 61.300 -0.061 0.000 1.322 104 I CB 0.335 38.296 38.000 -0.066 0.000 1.411 104 I HN -0.162 nan 8.210 nan 0.000 0.454 105 T N 5.221 119.673 114.554 -0.170 0.000 2.829 105 T HA 0.135 4.485 4.350 0.000 0.000 0.293 105 T C -2.287 172.415 174.700 0.004 0.000 0.970 105 T CA -0.557 61.490 62.100 -0.087 0.000 1.168 105 T CB 0.178 68.961 68.868 -0.141 0.000 0.911 105 T HN -0.021 nan 8.240 nan 0.000 0.535 106 P HA 0.228 nan 4.420 nan 0.000 0.274 106 P C 0.300 177.641 177.300 0.068 0.000 1.237 106 P CA -0.614 62.512 63.100 0.044 0.000 0.793 106 P CB 0.300 32.021 31.700 0.035 0.000 0.977 107 T N -0.764 113.827 114.554 0.060 0.000 2.849 107 T HA 0.401 4.751 4.350 0.000 0.000 0.284 107 T C -0.072 174.648 174.700 0.032 0.000 1.004 107 T CA -0.731 61.402 62.100 0.055 0.000 1.021 107 T CB 0.831 69.727 68.868 0.046 0.000 1.013 107 T HN 0.424 nan 8.240 nan 0.000 0.527 108 R N 0.646 121.157 120.500 0.017 0.000 2.502 108 R HA 0.555 4.895 4.340 0.000 0.000 0.300 108 R C -0.202 176.089 176.300 -0.014 0.000 0.984 108 R CA 0.211 56.308 56.100 -0.004 0.000 0.882 108 R CB 0.881 31.168 30.300 -0.022 0.000 1.180 108 R HN 1.349 nan 8.270 nan 0.000 0.444 112 K N -0.225 120.178 120.400 0.006 0.000 2.211 112 K HA 0.023 4.344 4.320 0.000 0.000 0.203 112 K C 2.277 178.885 176.600 0.015 0.000 1.050 112 K CA 1.716 58.009 56.287 0.010 0.000 0.945 112 K CB -0.144 32.356 32.500 0.000 0.000 0.732 112 K HN 0.253 nan 8.250 nan 0.000 0.451 113 V N 0.321 120.233 119.914 -0.004 0.000 2.343 113 V HA -0.227 3.893 4.120 0.000 0.000 0.247 113 V C 2.160 178.274 176.094 0.033 0.000 1.051 113 V CA 1.546 63.839 62.300 -0.012 0.000 1.036 113 V CB -0.093 31.692 31.823 -0.063 0.000 0.654 113 V HN 0.166 nan 8.190 nan 0.000 0.451 114 V N -0.577 119.359 119.914 0.037 0.000 2.307 114 V HA -0.171 3.950 4.120 0.000 0.000 0.245 114 V C 2.580 178.758 176.094 0.139 0.000 1.045 114 V CA 1.649 64.009 62.300 0.100 0.000 1.024 114 V CB -0.611 31.248 31.823 0.059 0.000 0.651 114 V HN 0.507 nan 8.190 nan 0.000 0.449 115 E N -0.568 119.685 120.200 0.087 0.000 2.118 115 E HA -0.250 4.101 4.350 0.000 0.000 0.195 115 E C 2.275 178.932 176.600 0.096 0.000 0.992 115 E CA 1.666 58.113 56.400 0.079 0.000 0.804 115 E CB -0.718 29.012 29.700 0.050 0.000 0.741 115 E HN 0.678 nan 8.360 nan 0.000 0.458 116 C N 0.231 119.597 119.300 0.110 0.000 2.473 116 C HA -0.149 4.311 4.460 0.000 0.000 0.279 116 C C 2.601 177.738 174.990 0.245 0.000 1.250 116 C CA 0.768 59.879 59.018 0.154 0.000 1.713 116 C CB -1.435 26.386 27.740 0.136 0.000 2.066 116 C HN 0.447 nan 8.230 nan 0.000 0.474 117 F N 2.991 122.962 119.950 0.034 0.000 2.087 117 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 117 F C 2.635 178.485 175.800 0.082 0.000 1.100 117 F CA 2.610 60.591 58.000 -0.031 0.000 1.226 117 F CB -0.723 38.214 39.000 -0.105 0.000 0.983 117 F HN 0.394 nan 8.300 nan 0.000 0.479 118 R N -0.089 120.431 120.500 0.034 0.000 2.193 118 R HA -0.120 4.220 4.340 0.000 0.000 0.229 118 R C 1.704 177.979 176.300 -0.042 0.000 1.110 118 R CA 1.782 57.844 56.100 -0.065 0.000 0.988 118 R CB -1.318 29.023 30.300 0.068 0.000 0.871 118 R HN 0.451 nan 8.270 nan 0.000 0.458 119 T N -3.005 111.565 114.554 0.026 0.000 3.081 119 T HA 0.059 4.409 4.350 0.000 0.000 0.250 119 T C 0.430 175.135 174.700 0.010 0.000 1.100 119 T CA -0.425 61.687 62.100 0.021 0.000 1.038 119 T CB -0.316 68.558 68.868 0.011 0.000 0.962 119 T HN 0.232 nan 8.240 nan 0.000 0.516 120 Y N 2.747 122.965 120.300 -0.137 0.000 2.683 120 Y HA 0.140 4.692 4.550 0.003 0.000 0.340 120 Y C -0.849 175.014 175.900 -0.062 0.000 1.245 120 Y CA -1.895 56.136 58.100 -0.115 0.000 1.485 120 Y CB 0.647 38.992 38.460 -0.191 0.000 1.328 120 Y HN 0.055 nan 8.280 nan 0.000 0.603 121 P HA -0.171 nan 4.420 nan 0.000 0.216 121 P C 0.264 177.624 177.300 0.100 0.000 1.150 121 P CA 1.644 64.773 63.100 0.048 0.000 0.837 121 P CB 0.349 32.066 31.700 0.028 0.000 0.786 122 N N -0.880 117.942 118.700 0.202 0.000 2.238 122 N HA 0.094 4.834 4.740 0.000 0.000 0.222 122 N C -0.272 175.360 175.510 0.202 0.000 1.133 122 N CA -0.033 53.123 53.050 0.177 0.000 0.854 122 N CB 0.798 39.388 38.487 0.171 0.000 1.041 122 N HN -0.000 nan 8.380 nan 0.000 0.510 123 V N 1.477 121.501 119.914 0.182 0.000 2.583 123 V HA 0.191 4.312 4.120 0.000 0.000 0.287 123 V C 0.497 176.628 176.094 0.061 0.000 1.051 123 V CA -0.295 62.048 62.300 0.072 0.000 1.010 123 V CB 1.855 33.535 31.823 -0.238 0.000 0.988 123 V HN -0.178 nan 8.190 nan 0.000 0.478 124 V N 5.906 125.866 119.914 0.077 0.000 2.581 124 V HA 0.563 4.683 4.120 0.000 0.000 0.303 124 V C 0.059 176.214 176.094 0.101 0.000 1.041 124 V CA -0.757 61.596 62.300 0.088 0.000 0.907 124 V CB 1.907 33.778 31.823 0.080 0.000 0.994 124 V HN 0.873 nan 8.190 nan 0.000 0.442 125 R N 2.318 122.874 120.500 0.093 0.000 2.599 125 R HA 0.593 4.933 4.340 0.000 0.000 0.295 125 R C 0.130 176.516 176.300 0.144 0.000 0.963 125 R CA -0.305 55.873 56.100 0.130 0.000 0.883 125 R CB 1.878 32.248 30.300 0.116 0.000 1.171 125 R HN 0.901 nan 8.270 nan 0.000 0.450 126 S N 2.086 117.901 115.700 0.191 0.000 2.600 126 S HA 0.100 4.570 4.470 0.000 0.000 0.265 126 S C 0.051 174.770 174.600 0.199 0.000 1.325 126 S CA -0.588 57.714 58.200 0.171 0.000 1.002 126 S CB 0.965 64.273 63.200 0.180 0.000 0.921 126 S HN 0.672 nan 8.310 nan 0.000 0.554 127 N N 1.403 120.184 118.700 0.135 0.000 2.949 127 N HA 0.259 4.999 4.740 0.000 0.000 0.243 127 N C -1.223 174.250 175.510 -0.062 0.000 1.113 127 N CA -0.146 52.973 53.050 0.115 0.000 0.980 127 N CB -0.129 38.404 38.487 0.078 0.000 1.256 127 N HN 0.699 nan 8.380 nan 0.000 0.508 128 H N 2.647 121.467 119.070 -0.416 0.000 2.877 128 H HA 0.269 4.825 4.556 0.000 0.000 0.347 128 H C -2.303 172.377 175.328 -1.081 0.000 1.042 128 H CA -1.619 54.111 56.048 -0.531 0.000 1.276 128 H CB 2.615 32.210 29.762 -0.278 0.000 1.681 128 H HN 0.288 nan 8.280 nan 0.000 0.521 129 P HA 0.007 nan 4.420 nan 0.000 0.229 129 P C 0.898 178.031 177.300 -0.279 0.000 1.160 129 P CA 0.574 63.205 63.100 -0.782 0.000 0.777 129 P CB 1.042 32.523 31.700 -0.366 0.000 0.814 130 L N -2.496 118.735 121.223 0.014 0.000 2.694 130 L HA 0.388 4.728 4.340 0.000 0.000 0.228 130 L C 1.631 178.558 176.870 0.096 0.000 1.048 130 L CA 0.736 55.672 54.840 0.160 0.000 0.887 130 L CB -0.303 41.933 42.059 0.295 0.000 1.265 130 L HN -0.085 nan 8.230 nan 0.000 0.492 131 G N 0.907 109.763 108.800 0.095 0.000 4.828 131 G HA2 0.253 4.213 3.960 0.000 0.000 0.294 131 G HA3 0.253 4.213 3.960 0.000 0.000 0.294 131 G C 0.187 174.959 174.900 -0.214 0.000 1.288 131 G CA -0.009 44.978 45.100 -0.188 0.000 0.987 131 G HN 0.168 nan 8.290 nan 0.000 0.587 132 S N -0.331 115.298 115.700 -0.119 0.000 2.608 132 S HA 0.760 5.230 4.470 0.000 0.000 0.261 132 S C -0.505 174.029 174.600 -0.110 0.000 1.314 132 S CA -0.255 57.955 58.200 0.016 0.000 0.992 132 S CB 1.177 64.421 63.200 0.074 0.000 0.935 132 S HN 0.111 nan 8.310 nan 0.000 0.564 133 F N -0.684 119.303 119.950 0.063 0.000 2.588 133 F HA 0.726 5.253 4.527 0.000 0.000 0.314 133 F C 0.304 176.181 175.800 0.128 0.000 1.069 133 F CA -0.838 57.213 58.000 0.085 0.000 0.931 133 F CB 2.205 41.240 39.000 0.058 0.000 1.260 133 F HN 0.915 nan 8.300 nan 0.000 0.465 134 A N 1.275 124.317 122.820 0.370 0.000 2.374 134 A HA 0.969 5.289 4.320 0.000 0.000 0.317 134 A C -1.378 176.477 177.584 0.452 0.000 1.094 134 A CA -0.505 51.728 52.037 0.327 0.000 0.765 134 A CB 1.340 20.492 19.000 0.253 0.000 1.268 134 A HN 1.082 nan 8.150 nan 0.000 0.438 135 A N 0.367 123.397 122.820 0.351 0.000 2.539 135 A HA 0.749 5.070 4.320 0.000 0.000 0.296 135 A C -1.631 176.189 177.584 0.393 0.000 1.073 135 A CA -0.313 51.970 52.037 0.410 0.000 0.700 135 A CB 0.972 20.125 19.000 0.255 0.000 1.296 135 A HN 1.608 nan 8.150 nan 0.000 0.405 136 W N 1.467 122.933 121.300 0.275 0.000 2.957 136 W HA 0.570 5.230 4.660 0.001 0.000 0.336 136 W C 0.281 176.876 176.519 0.127 0.000 1.087 136 W CA 0.927 58.372 57.345 0.166 0.000 1.235 136 W CB 1.735 31.336 29.460 0.234 0.000 1.399 136 W HN 1.993 nan 8.180 nan 0.000 0.480 137 G N 3.369 111.836 108.800 -0.554 0.000 2.384 137 G HA2 -0.241 3.719 3.960 0.000 0.000 0.204 137 G HA3 -0.241 3.719 3.960 0.000 0.000 0.204 137 G C 0.492 175.195 174.900 -0.328 0.000 1.237 137 G CA -0.192 44.536 45.100 -0.619 0.000 1.060 137 G HN 0.833 nan 8.290 nan 0.000 0.514 138 R N -0.434 119.896 120.500 -0.283 0.000 2.096 138 R HA -0.101 4.239 4.340 0.000 0.000 0.240 138 R C 1.873 177.948 176.300 -0.374 0.000 1.139 138 R CA 2.469 58.362 56.100 -0.345 0.000 0.952 138 R CB -0.362 29.696 30.300 -0.403 0.000 0.854 138 R HN 0.688 nan 8.270 nan 0.000 0.436 139 H N -1.129 117.912 119.070 -0.049 0.000 2.507 139 H HA 0.301 4.858 4.556 0.001 0.000 0.294 139 H C 1.160 176.482 175.328 -0.010 0.000 1.064 139 H CA 0.151 56.184 56.048 -0.025 0.000 1.138 139 H CB 0.912 30.668 29.762 -0.011 0.000 1.515 139 H HN 0.348 nan 8.280 nan 0.000 0.547 140 A N 0.769 123.620 122.820 0.051 0.000 1.908 140 A HA -0.238 4.082 4.320 0.000 0.000 0.218 140 A C 1.931 179.553 177.584 0.063 0.000 1.181 140 A CA 1.867 53.944 52.037 0.068 0.000 0.627 140 A CB -0.030 18.988 19.000 0.029 0.000 0.818 140 A HN 0.349 nan 8.150 nan 0.000 0.445 141 E N -0.162 120.060 120.200 0.035 0.000 2.046 141 E HA -0.122 4.229 4.350 0.000 0.000 0.190 141 E C 1.970 178.595 176.600 0.042 0.000 0.982 141 E CA 1.433 57.853 56.400 0.034 0.000 0.800 141 E CB -0.312 29.396 29.700 0.014 0.000 0.756 141 E HN 0.921 nan 8.360 nan 0.000 0.449 142 E N 0.804 121.037 120.200 0.055 0.000 2.150 142 E HA -0.154 4.196 4.350 0.000 0.000 0.193 142 E C 1.865 178.482 176.600 0.029 0.000 0.985 142 E CA 1.086 57.517 56.400 0.052 0.000 0.814 142 E CB -0.319 29.433 29.700 0.087 0.000 0.752 142 E HN 0.263 nan 8.360 nan 0.000 0.466 143 I N 1.566 122.158 120.570 0.037 0.000 2.353 143 I HA -0.161 4.010 4.170 0.000 0.000 0.248 143 I C 2.269 178.374 176.117 -0.020 0.000 1.119 143 I CA 1.627 62.923 61.300 -0.007 0.000 1.417 143 I CB -0.278 37.726 38.000 0.006 0.000 1.078 143 I HN 0.355 nan 8.210 nan 0.000 0.421 144 T N -2.361 112.209 114.554 0.027 0.000 3.081 144 T HA 0.165 4.515 4.350 0.000 0.000 0.250 144 T C 0.611 175.336 174.700 0.042 0.000 1.100 144 T CA -0.090 62.039 62.100 0.049 0.000 1.038 144 T CB -0.206 68.720 68.868 0.097 0.000 0.962 144 T HN 0.016 nan 8.240 nan 0.000 0.516 145 V N 2.351 122.280 119.914 0.026 0.000 2.546 145 V HA 0.355 4.475 4.120 0.000 0.000 0.284 145 V C 0.053 176.154 176.094 0.012 0.000 1.050 145 V CA -0.353 61.961 62.300 0.023 0.000 0.981 145 V CB 0.075 31.910 31.823 0.021 0.000 0.990 145 V HN 0.782 nan 8.190 nan 0.000 0.474 146 N N 3.040 121.748 118.700 0.013 0.000 2.783 146 N HA -0.180 4.561 4.740 0.000 0.000 0.247 146 N C 0.089 175.600 175.510 0.001 0.000 1.089 146 N CA 1.005 54.058 53.050 0.004 0.000 0.690 146 N CB -0.610 37.876 38.487 -0.001 0.000 0.991 146 N HN 0.876 nan 8.380 nan 0.000 0.552 147 Q N 1.092 120.900 119.800 0.014 0.000 2.297 147 Q HA 0.238 4.578 4.340 0.000 0.000 0.267 147 Q C 0.281 176.297 176.000 0.027 0.000 1.006 147 Q CA -0.197 55.619 55.803 0.021 0.000 0.896 147 Q CB 0.710 29.482 28.738 0.057 0.000 1.186 147 Q HN 0.370 nan 8.270 nan 0.000 0.392 148 S N 3.560 119.271 115.700 0.020 0.000 2.576 148 S HA 0.000 4.471 4.470 0.000 0.000 0.276 148 S C 0.784 175.410 174.600 0.045 0.000 1.339 148 S CA -0.703 57.503 58.200 0.010 0.000 1.039 148 S CB 0.905 64.110 63.200 0.009 0.000 0.902 148 S HN 0.783 nan 8.310 nan 0.000 0.516 149 L N 3.740 124.910 121.223 -0.088 0.000 2.044 149 L HA 0.199 4.539 4.340 0.000 0.000 0.205 149 L C 1.606 178.375 176.870 -0.168 0.000 1.075 149 L CA 1.580 56.218 54.840 -0.336 0.000 0.747 149 L CB -1.018 40.667 42.059 -0.625 0.000 0.903 149 L HN 0.798 nan 8.230 nan 0.000 0.435 153 L N 2.248 123.490 121.223 0.032 0.000 3.066 153 L HA 0.577 4.917 4.340 0.000 0.000 0.265 153 L C 1.243 178.123 176.870 0.017 0.000 1.232 153 L CA 0.014 54.832 54.840 -0.036 0.000 1.031 153 L CB 0.495 42.363 42.059 -0.319 0.000 1.379 153 L HN 0.470 nan 8.230 nan 0.000 0.563 154 G N -0.381 108.447 108.800 0.046 0.000 2.773 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.186 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.186 154 G C 0.626 175.507 174.900 -0.030 0.000 1.411 154 G CA -0.140 44.976 45.100 0.027 0.000 1.054 154 G HN 0.066 nan 8.290 nan 0.000 0.579 155 E N -0.053 120.126 120.200 -0.035 0.000 2.427 155 E HA 0.001 4.351 4.350 0.000 0.000 0.196 155 E C 0.781 177.350 176.600 -0.051 0.000 1.028 155 E CA 0.534 56.898 56.400 -0.061 0.000 0.864 155 E CB 0.506 30.170 29.700 -0.059 0.000 0.813 155 E HN 0.354 nan 8.360 nan 0.000 0.514 156 E N 0.550 120.729 120.200 -0.036 0.000 2.585 156 E HA 0.054 4.404 4.350 0.000 0.000 0.206 156 E C -0.378 176.195 176.600 -0.045 0.000 1.007 156 E CA -0.219 56.160 56.400 -0.034 0.000 1.028 156 E CB 0.448 30.138 29.700 -0.017 0.000 1.087 156 E HN 0.077 nan 8.360 nan 0.000 0.455 157 S N -1.744 113.912 115.700 -0.073 0.000 2.690 157 S HA 0.471 4.941 4.470 0.000 0.000 0.291 157 S C -1.846 172.628 174.600 -0.210 0.000 1.138 157 S CA -1.461 56.667 58.200 -0.121 0.000 1.013 157 S CB 1.959 65.092 63.200 -0.112 0.000 1.053 157 S HN -0.246 nan 8.310 nan 0.000 0.539 158 P HA -0.155 nan 4.420 nan 0.000 0.218 158 P C 1.405 178.426 177.300 -0.465 0.000 1.152 158 P CA 1.335 64.130 63.100 -0.508 0.000 0.857 158 P CB -0.132 30.952 31.700 -1.026 0.000 0.787 159 L N -1.499 119.439 121.223 -0.474 0.000 2.042 159 L HA -0.202 4.138 4.340 0.000 0.000 0.210 159 L C 2.690 179.497 176.870 -0.105 0.000 1.076 159 L CA 1.492 56.189 54.840 -0.238 0.000 0.749 159 L CB -0.653 41.330 42.059 -0.127 0.000 0.893 159 L HN -0.085 nan 8.230 nan 0.000 0.432 160 R N 0.901 121.334 120.500 -0.111 0.000 2.092 160 R HA -0.156 4.185 4.340 0.000 0.000 0.231 160 R C 2.105 178.393 176.300 -0.020 0.000 1.119 160 R CA 1.525 57.586 56.100 -0.065 0.000 0.970 160 R CB -0.144 30.101 30.300 -0.093 0.000 0.864 160 R HN 0.091 nan 8.270 nan 0.000 0.440 161 K N -0.115 120.243 120.400 -0.070 0.000 2.097 161 K HA 0.031 4.352 4.320 0.000 0.000 0.205 161 K C 1.877 178.442 176.600 -0.059 0.000 1.050 161 K CA 1.481 57.730 56.287 -0.062 0.000 0.938 161 K CB -0.144 32.306 32.500 -0.082 0.000 0.718 161 K HN 0.189 nan 8.250 nan 0.000 0.442 162 I N -0.530 120.001 120.570 -0.065 0.000 2.252 162 I HA -0.290 3.881 4.170 0.000 0.000 0.245 162 I C 1.994 178.099 176.117 -0.020 0.000 1.102 162 I CA 1.135 62.404 61.300 -0.052 0.000 1.385 162 I CB -0.186 37.782 38.000 -0.053 0.000 1.064 162 I HN 0.165 nan 8.210 nan 0.000 0.414 163 Y N 1.768 122.007 120.300 -0.102 0.000 2.181 163 Y HA -0.322 4.229 4.550 0.000 0.000 0.288 163 Y C 2.171 178.019 175.900 -0.087 0.000 1.146 163 Y CA 1.777 59.824 58.100 -0.089 0.000 1.164 163 Y CB -0.061 38.353 38.460 -0.076 0.000 0.982 163 Y HN 0.183 nan 8.280 nan 0.000 0.515 164 D N 0.140 120.622 120.400 0.136 0.000 2.219 164 D HA -0.122 4.518 4.640 0.000 0.000 0.205 164 D C 1.757 178.022 176.300 -0.059 0.000 0.970 164 D CA 1.166 55.199 54.000 0.055 0.000 0.851 164 D CB -0.161 40.655 40.800 0.027 0.000 0.943 164 D HN 0.412 nan 8.370 nan 0.000 0.488 165 L N 0.041 121.202 121.223 -0.104 0.000 2.591 165 L HA 0.008 4.348 4.340 0.000 0.000 0.228 165 L C 0.147 176.933 176.870 -0.140 0.000 1.133 165 L CA -0.044 54.705 54.840 -0.152 0.000 0.880 165 L CB -0.059 41.870 42.059 -0.216 0.000 1.033 165 L HN -0.090 nan 8.230 nan 0.000 0.450 166 D N 0.662 120.949 120.400 -0.188 0.000 2.699 166 D HA -0.139 4.501 4.640 0.000 0.000 0.239 166 D C 0.729 176.885 176.300 -0.240 0.000 1.136 166 D CA 0.749 54.595 54.000 -0.256 0.000 0.668 166 D CB -0.613 40.064 40.800 -0.204 0.000 1.060 166 D HN 0.403 nan 8.370 nan 0.000 0.429 167 G N -0.726 107.964 108.800 -0.183 0.000 2.611 167 G HA2 0.441 4.401 3.960 0.000 0.000 0.273 167 G HA3 0.441 4.401 3.960 0.000 0.000 0.273 167 G C -0.352 174.416 174.900 -0.220 0.000 1.305 167 G CA -0.490 44.556 45.100 -0.091 0.000 1.010 167 G HN 0.232 nan 8.290 nan 0.000 0.509 168 Y N -1.636 118.644 120.300 -0.033 0.000 2.528 168 Y HA 0.579 5.129 4.550 0.001 0.000 0.335 168 Y C 0.407 176.297 175.900 -0.016 0.000 1.093 168 Y CA -0.569 57.518 58.100 -0.022 0.000 1.134 168 Y CB 2.172 40.621 38.460 -0.017 0.000 1.253 168 Y HN 0.208 nan 8.280 nan 0.000 0.478 169 I N 3.110 123.774 120.570 0.157 0.000 2.406 169 I HA 0.266 4.437 4.170 0.000 0.000 0.290 169 I C -1.362 174.809 176.117 0.090 0.000 0.999 169 I CA -0.793 60.568 61.300 0.102 0.000 1.124 169 I CB 1.648 39.686 38.000 0.064 0.000 1.289 169 I HN 0.249 nan 8.210 nan 0.000 0.441 170 L N 8.168 129.420 121.223 0.049 0.000 2.298 170 L HA 0.527 4.867 4.340 0.000 0.000 0.284 170 L C -1.038 175.839 176.870 0.013 0.000 1.013 170 L CA -0.179 54.666 54.840 0.008 0.000 0.824 170 L CB 0.908 42.945 42.059 -0.037 0.000 1.221 170 L HN 0.438 nan 8.230 nan 0.000 0.418 171 L N 6.754 127.967 121.223 -0.016 0.000 2.272 171 L HA 0.475 4.816 4.340 0.000 0.000 0.289 171 L C -0.416 176.433 176.870 -0.035 0.000 1.032 171 L CA -0.327 54.495 54.840 -0.030 0.000 0.810 171 L CB 1.180 43.159 42.059 -0.133 0.000 1.205 171 L HN 0.543 nan 8.230 nan 0.000 0.422 172 I N 3.445 124.000 120.570 -0.025 0.000 2.371 172 I HA 0.257 4.428 4.170 0.000 0.000 0.282 172 I C 1.058 177.160 176.117 -0.025 0.000 1.031 172 I CA -0.244 61.036 61.300 -0.033 0.000 1.180 172 I CB 1.228 39.200 38.000 -0.047 0.000 1.336 172 I HN 0.922 nan 8.210 nan 0.000 0.467 173 G N 4.845 113.632 108.800 -0.022 0.000 2.203 173 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 173 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 173 G C 0.026 174.920 174.900 -0.011 0.000 1.012 173 G CA 0.503 45.595 45.100 -0.014 0.000 0.749 173 G HN 0.671 nan 8.290 nan 0.000 0.512 174 V N -3.343 116.558 119.914 -0.020 0.000 3.126 174 V HA 1.057 5.177 4.120 0.000 0.000 0.314 174 V C 0.691 176.759 176.094 -0.042 0.000 1.138 174 V CA -0.180 62.106 62.300 -0.023 0.000 1.034 174 V CB 1.772 33.582 31.823 -0.021 0.000 1.075 174 V HN 1.182 nan 8.190 nan 0.000 0.442 175 G N -0.874 107.911 108.800 -0.025 0.000 2.705 175 G HA2 0.477 4.437 3.960 0.000 0.000 0.299 175 G HA3 0.477 4.437 3.960 0.000 0.000 0.299 175 G C -0.462 174.425 174.900 -0.022 0.000 1.315 175 G CA -0.578 44.531 45.100 0.015 0.000 1.045 175 G HN 0.773 nan 8.290 nan 0.000 0.517 176 Y N 0.044 120.344 120.300 0.000 0.000 2.571 176 Y HA -0.064 4.487 4.550 0.001 0.000 0.294 176 Y C 2.562 178.521 175.900 0.098 0.000 1.141 176 Y CA 1.231 59.338 58.100 0.012 0.000 1.308 176 Y CB 0.333 38.792 38.460 -0.002 0.000 1.002 176 Y HN 0.533 nan 8.280 nan 0.000 0.551 177 D N -1.614 118.893 120.400 0.178 0.000 2.312 177 D HA -0.096 4.544 4.640 0.000 0.000 0.211 177 D C 1.294 177.602 176.300 0.013 0.000 0.964 177 D CA 0.939 54.990 54.000 0.084 0.000 0.877 177 D CB -0.389 40.410 40.800 -0.002 0.000 0.924 177 D HN 0.167 nan 8.370 nan 0.000 0.515 178 S N -0.157 115.521 115.700 -0.038 0.000 2.556 178 S HA -0.009 4.461 4.470 0.000 0.000 0.216 178 S C 0.696 175.054 174.600 -0.402 0.000 0.970 178 S CA -0.566 57.544 58.200 -0.151 0.000 0.912 178 S CB -0.243 62.879 63.200 -0.130 0.000 0.790 178 S HN 0.174 nan 8.310 nan 0.000 0.504 179 N N 2.781 121.340 118.700 -0.235 0.000 2.739 179 N HA 0.116 4.856 4.740 0.000 0.000 0.266 179 N C 0.746 176.174 175.510 -0.137 0.000 1.168 179 N CA 0.175 53.011 53.050 -0.356 0.000 1.055 179 N CB 0.183 38.549 38.487 -0.202 0.000 1.393 179 N HN 0.077 nan 8.380 nan 0.000 0.514 180 T N 0.291 114.734 114.554 -0.186 0.000 2.737 180 T HA -0.157 4.193 4.350 0.000 0.000 0.269 180 T C 1.791 176.535 174.700 0.075 0.000 1.040 180 T CA 1.550 63.696 62.100 0.077 0.000 1.142 180 T CB -0.056 68.936 68.868 0.207 0.000 0.861 180 T HN 0.426 nan 8.240 nan 0.000 0.456 181 S N 0.916 116.656 115.700 0.067 0.000 2.423 181 S HA -0.112 4.358 4.470 0.000 0.000 0.238 181 S C 2.169 176.716 174.600 -0.088 0.000 1.028 181 S CA 0.843 59.051 58.200 0.015 0.000 1.000 181 S CB -0.547 62.665 63.200 0.020 0.000 0.797 181 S HN 0.371 nan 8.310 nan 0.000 0.487 182 V N 1.541 121.314 119.914 -0.236 0.000 2.913 182 V HA -0.088 4.032 4.120 0.000 0.000 0.260 182 V C 2.521 178.390 176.094 -0.374 0.000 1.098 182 V CA 1.417 63.436 62.300 -0.469 0.000 1.121 182 V CB -1.480 29.741 31.823 -1.002 0.000 0.714 182 V HN 0.584 nan 8.190 nan 0.000 0.487 183 G N 0.303 109.020 108.800 -0.137 0.000 2.442 183 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 183 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 183 G C 1.529 176.468 174.900 0.064 0.000 1.141 183 G CA 1.102 46.240 45.100 0.064 0.000 0.763 183 G HN 0.478 nan 8.290 nan 0.000 0.554 184 L N 1.170 122.390 121.223 -0.006 0.000 2.083 184 L HA 0.025 4.366 4.340 0.000 0.000 0.209 184 L C 2.881 179.748 176.870 -0.005 0.000 1.083 184 L CA 2.100 56.934 54.840 -0.009 0.000 0.752 184 L CB -0.636 41.396 42.059 -0.045 0.000 0.899 184 L HN 0.170 nan 8.230 nan 0.000 0.433 185 S N -0.360 115.346 115.700 0.009 0.000 2.359 185 S HA -0.208 4.262 4.470 0.000 0.000 0.224 185 S C 1.755 176.390 174.600 0.058 0.000 1.035 185 S CA 1.571 59.821 58.200 0.083 0.000 1.018 185 S CB -0.336 62.963 63.200 0.165 0.000 0.876 185 S HN 0.565 nan 8.310 nan 0.000 0.448 186 E N 0.474 120.658 120.200 -0.026 0.000 2.085 186 E HA -0.129 4.222 4.350 0.000 0.000 0.194 186 E C 2.129 178.640 176.600 -0.148 0.000 0.994 186 E CA 1.277 57.500 56.400 -0.295 0.000 0.801 186 E CB -0.262 29.404 29.700 -0.057 0.000 0.743 186 E HN 0.283 nan 8.360 nan 0.000 0.453 187 V N 1.109 121.025 119.914 0.003 0.000 2.307 187 V HA -0.236 3.884 4.120 0.000 0.000 0.245 187 V C 2.226 178.299 176.094 -0.035 0.000 1.045 187 V CA 1.750 64.054 62.300 0.005 0.000 1.024 187 V CB -0.409 31.455 31.823 0.069 0.000 0.651 187 V HN 0.185 nan 8.190 nan 0.000 0.449 188 R N 0.644 121.123 120.500 -0.035 0.000 2.148 188 R HA -0.095 4.245 4.340 0.000 0.000 0.223 188 R C 2.509 178.796 176.300 -0.022 0.000 1.088 188 R CA 1.438 57.515 56.100 -0.038 0.000 0.985 188 R CB -0.402 29.868 30.300 -0.050 0.000 0.880 188 R HN 0.699 nan 8.270 nan 0.000 0.451 189 S N -0.598 115.091 115.700 -0.018 0.000 2.428 189 S HA -0.002 4.469 4.470 0.000 0.000 0.230 189 S C 1.627 176.208 174.600 -0.031 0.000 1.014 189 S CA 0.751 58.956 58.200 0.007 0.000 0.957 189 S CB 0.080 63.313 63.200 0.056 0.000 0.784 189 S HN 0.480 nan 8.310 nan 0.000 0.499 190 G N 0.735 109.494 108.800 -0.069 0.000 2.148 190 G HA2 -0.215 3.746 3.960 0.000 0.000 0.254 190 G HA3 -0.215 3.746 3.960 0.000 0.000 0.254 190 G C 0.891 175.733 174.900 -0.097 0.000 0.981 190 G CA 0.430 45.487 45.100 -0.071 0.000 0.670 190 G HN 1.151 nan 8.290 nan 0.000 0.528 191 A N -0.791 121.930 122.820 -0.166 0.000 1.854 191 A HA 0.307 4.627 4.320 0.000 0.000 0.214 191 A C 1.904 179.393 177.584 -0.158 0.000 1.192 191 A CA 1.704 53.636 52.037 -0.174 0.000 0.611 191 A CB -0.460 18.317 19.000 -0.371 0.000 0.832 191 A HN 1.056 nan 8.150 nan 0.000 0.442 192 C N 0.310 119.477 119.300 -0.221 0.000 2.595 192 C HA 0.396 4.856 4.460 0.000 0.000 0.384 192 C C 0.787 175.694 174.990 -0.139 0.000 1.289 192 C CA -0.705 58.216 59.018 -0.161 0.000 2.372 192 C CB 0.115 27.741 27.740 -0.190 0.000 2.593 192 C HN 0.663 nan 8.230 nan 0.000 0.639 193 E N 0.723 120.851 120.200 -0.120 0.000 2.366 193 E HA 0.346 4.696 4.350 0.000 0.000 0.266 193 E C -1.015 175.500 176.600 -0.141 0.000 1.051 193 E CA -0.327 56.008 56.400 -0.107 0.000 0.884 193 E CB 0.553 30.204 29.700 -0.082 0.000 1.006 193 E HN 0.478 nan 8.360 nan 0.000 0.417 194 L N 5.141 126.297 121.223 -0.111 0.000 2.350 194 L HA 0.422 4.762 4.340 0.000 0.000 0.275 194 L C 0.237 177.053 176.870 -0.091 0.000 1.099 194 L CA -0.476 54.298 54.840 -0.110 0.000 0.808 194 L CB 0.672 42.687 42.059 -0.073 0.000 1.149 194 L HN 0.502 nan 8.230 nan 0.000 0.442 195 I N -1.544 118.971 120.570 -0.092 0.000 2.934 195 I HA 0.632 4.803 4.170 0.000 0.000 0.306 195 I C -0.212 175.884 176.117 -0.035 0.000 1.110 195 I CA -1.071 60.197 61.300 -0.053 0.000 1.019 195 I CB 1.824 39.776 38.000 -0.080 0.000 1.227 195 I HN 0.467 nan 8.210 nan 0.000 0.434 196 K N 4.095 124.494 120.400 -0.002 0.000 2.284 196 K HA 0.671 4.991 4.320 0.000 0.000 0.287 196 K C -0.458 176.090 176.600 -0.086 0.000 1.081 196 K CA -0.169 56.087 56.287 -0.052 0.000 0.910 196 K CB 0.327 32.812 32.500 -0.025 0.000 1.088 196 K HN 0.774 nan 8.250 nan 0.000 0.478 197 V N -0.901 118.835 119.914 -0.296 0.000 3.103 197 V HA 1.004 5.124 4.120 0.000 0.000 0.318 197 V C 0.407 176.125 176.094 -0.628 0.000 1.114 197 V CA -0.443 61.617 62.300 -0.400 0.000 1.020 197 V CB 1.968 33.529 31.823 -0.438 0.000 1.085 197 V HN 1.048 nan 8.190 nan 0.000 0.446 198 G N -0.765 107.751 108.800 -0.474 0.000 2.690 198 G HA2 0.982 4.942 3.960 0.000 0.000 0.293 198 G HA3 0.982 4.942 3.960 0.000 0.000 0.293 198 G C -1.046 173.379 174.900 -0.791 0.000 1.399 198 G CA -0.357 44.395 45.100 -0.580 0.000 0.890 198 G HN 1.836 nan 8.290 nan 0.000 0.485 199 A N 0.796 122.857 122.820 -1.265 0.000 2.599 199 A HA 0.889 5.209 4.320 0.000 0.000 0.294 199 A C -3.290 173.832 177.584 -0.771 0.000 1.055 199 A CA -1.109 50.399 52.037 -0.882 0.000 0.683 199 A CB 2.162 21.076 19.000 -0.143 0.000 1.278 199 A HN 0.578 nan 8.150 nan 0.000 0.412 200 P HA 0.647 nan 4.420 nan 0.000 0.296 200 P C -0.758 176.551 177.300 0.014 0.000 1.306 200 P CA -0.083 63.011 63.100 -0.009 0.000 0.818 200 P CB 0.808 32.642 31.700 0.223 0.000 0.969 201 I N 0.155 120.726 120.570 0.002 0.000 3.145 201 I HA 0.577 4.747 4.170 0.000 0.000 0.313 201 I C -0.575 175.566 176.117 0.040 0.000 1.122 201 I CA -1.716 59.598 61.300 0.022 0.000 0.987 201 I CB 1.936 39.901 38.000 -0.057 0.000 1.236 201 I HN -0.012 nan 8.210 nan 0.000 0.453 202 I N 2.439 123.036 120.570 0.045 0.000 2.301 202 I HA 0.351 4.522 4.170 0.000 0.000 0.292 202 I C -0.107 176.020 176.117 0.017 0.000 1.046 202 I CA 0.304 61.624 61.300 0.033 0.000 1.282 202 I CB 0.333 38.352 38.000 0.031 0.000 1.409 202 I HN 0.750 nan 8.210 nan 0.000 0.484 203 E N 6.973 127.181 120.200 0.015 0.000 2.191 203 E HA 0.251 4.601 4.350 0.000 0.000 0.263 203 E C -0.344 176.263 176.600 0.012 0.000 0.881 203 E CA -0.465 55.938 56.400 0.005 0.000 0.757 203 E CB 0.715 30.415 29.700 -0.000 0.000 1.147 203 E HN 0.462 nan 8.360 nan 0.000 0.414 204 N N 3.322 122.028 118.700 0.009 0.000 2.727 204 N HA -0.233 4.507 4.740 0.000 0.000 0.249 204 N C 0.525 176.044 175.510 0.014 0.000 1.048 204 N CA 1.399 54.455 53.050 0.011 0.000 0.714 204 N CB -1.286 37.208 38.487 0.011 0.000 0.959 204 N HN 0.966 nan 8.380 nan 0.000 0.544 205 G N -1.047 107.763 108.800 0.016 0.000 2.162 205 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 205 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 205 G C -0.154 174.759 174.900 0.022 0.000 0.976 205 G CA 0.766 45.877 45.100 0.018 0.000 0.655 205 G HN 0.601 nan 8.290 nan 0.000 0.533 206 E N -0.601 119.615 120.200 0.025 0.000 2.266 206 E HA 0.565 4.916 4.350 0.000 0.000 0.268 206 E C 0.394 177.019 176.600 0.041 0.000 0.879 206 E CA -1.068 55.352 56.400 0.032 0.000 0.762 206 E CB 0.969 30.688 29.700 0.032 0.000 1.199 206 E HN 0.344 nan 8.360 nan 0.000 0.422 207 R N 2.888 123.419 120.500 0.052 0.000 2.449 207 R HA 0.231 4.571 4.340 0.000 0.000 0.296 207 R C -0.819 175.531 176.300 0.084 0.000 1.047 207 R CA -0.088 56.054 56.100 0.070 0.000 1.018 207 R CB 0.120 30.469 30.300 0.082 0.000 0.962 207 R HN 0.305 nan 8.270 nan 0.000 0.428 208 V N 2.458 122.426 119.914 0.090 0.000 2.760 208 V HA 0.396 4.516 4.120 0.000 0.000 0.309 208 V C -0.582 175.603 176.094 0.152 0.000 1.077 208 V CA -1.303 61.065 62.300 0.113 0.000 0.910 208 V CB 1.695 33.560 31.823 0.070 0.000 1.008 208 V HN 0.883 nan 8.190 nan 0.000 0.424 209 W N 4.245 125.571 121.300 0.043 0.000 2.585 209 W HA 0.459 5.119 4.660 -0.000 0.000 0.337 209 W C -0.241 176.313 176.519 0.059 0.000 1.226 209 W CA -0.205 57.169 57.345 0.048 0.000 1.463 209 W CB 1.123 30.601 29.460 0.029 0.000 1.458 209 W HN 0.788 nan 8.180 nan 0.000 0.458 210 K N 4.681 124.873 120.400 -0.347 0.000 2.172 210 K HA 0.175 4.495 4.320 0.000 0.000 0.276 210 K C -0.308 176.160 176.600 -0.221 0.000 1.013 210 K CA -0.042 56.139 56.287 -0.176 0.000 0.913 210 K CB 0.926 33.364 32.500 -0.104 0.000 1.055 210 K HN 0.410 nan 8.250 nan 0.000 0.461 211 E N 3.845 124.030 120.200 -0.025 0.000 2.214 211 E HA 0.483 4.833 4.350 0.000 0.000 0.274 211 E C -0.635 176.058 176.600 0.154 0.000 0.977 211 E CA -0.771 55.614 56.400 -0.025 0.000 0.827 211 E CB 1.088 30.799 29.700 0.018 0.000 1.130 211 E HN 0.531 nan 8.360 nan 0.000 0.394 212 F N -2.061 117.851 119.950 -0.064 0.000 3.052 212 F HA 0.571 5.098 4.527 0.000 0.000 0.323 212 F C -1.626 174.173 175.800 -0.002 0.000 1.178 212 F CA -1.257 56.723 58.000 -0.033 0.000 0.892 212 F CB 0.669 39.642 39.000 -0.046 0.000 1.416 212 F HN 0.124 nan 8.300 nan 0.000 0.488 213 V N 1.290 121.324 119.914 0.200 0.000 2.459 213 V HA 0.595 4.716 4.120 0.000 0.000 0.295 213 V C -1.163 175.026 176.094 0.157 0.000 1.029 213 V CA -0.098 62.250 62.300 0.080 0.000 0.874 213 V CB 1.361 33.226 31.823 0.070 0.000 0.985 213 V HN 0.811 nan 8.190 nan 0.000 0.438 217 Y N 0.840 121.132 120.300 -0.014 0.000 2.810 217 Y HA 0.239 4.790 4.550 0.001 0.000 0.332 217 Y C 1.078 176.944 175.900 -0.057 0.000 1.243 217 Y CA 0.260 58.367 58.100 0.011 0.000 1.537 217 Y CB 0.497 38.992 38.460 0.059 0.000 1.265 217 Y HN 0.123 nan 8.280 nan 0.000 0.572 218 D N 1.379 121.821 120.400 0.069 0.000 2.438 218 D HA 0.156 4.796 4.640 0.000 0.000 0.257 218 D C 0.464 176.558 176.300 -0.344 0.000 1.148 218 D CA -0.394 53.568 54.000 -0.064 0.000 0.902 218 D CB 0.622 41.444 40.800 0.037 0.000 1.062 218 D HN 0.452 nan 8.370 nan 0.000 0.518 219 S N 1.716 117.041 115.700 -0.624 0.000 2.555 219 S HA -0.099 4.371 4.470 0.000 0.000 0.230 219 S C 1.266 175.531 174.600 -0.557 0.000 0.978 219 S CA 0.306 57.767 58.200 -1.233 0.000 0.934 219 S CB 0.142 62.876 63.200 -0.777 0.000 0.766 219 S HN 0.439 nan 8.310 nan 0.000 0.533 220 D N 1.971 122.231 120.400 -0.235 0.000 2.183 220 D HA -0.019 4.621 4.640 0.000 0.000 0.203 220 D C 1.680 177.992 176.300 0.019 0.000 0.969 220 D CA 0.880 54.839 54.000 -0.068 0.000 0.842 220 D CB -0.025 40.761 40.800 -0.024 0.000 0.957 220 D HN 0.527 nan 8.370 nan 0.000 0.484 221 K N 0.096 120.552 120.400 0.092 0.000 2.362 221 K HA -0.088 4.233 4.320 0.000 0.000 0.200 221 K C 1.777 178.445 176.600 0.113 0.000 1.046 221 K CA 0.431 56.814 56.287 0.161 0.000 0.952 221 K CB 0.001 32.719 32.500 0.364 0.000 0.753 221 K HN 0.096 nan 8.250 nan 0.000 0.466 222 F N 0.380 120.286 119.950 -0.074 0.000 2.234 222 F HA -0.130 4.397 4.527 0.000 0.000 0.299 222 F C 2.187 177.899 175.800 -0.147 0.000 1.087 222 F CA 0.393 58.329 58.000 -0.106 0.000 1.340 222 F CB -0.984 38.022 39.000 0.011 0.000 1.031 222 F HN -0.239 nan 8.300 nan 0.000 0.500 223 V N -0.306 119.666 119.914 0.098 0.000 2.358 223 V HA -0.229 3.891 4.120 0.000 0.000 0.246 223 V C 2.350 178.375 176.094 -0.115 0.000 1.047 223 V CA 1.671 63.980 62.300 0.016 0.000 1.035 223 V CB -0.521 31.325 31.823 0.038 0.000 0.658 223 V HN 0.270 nan 8.190 nan 0.000 0.452 224 E N -0.111 120.013 120.200 -0.127 0.000 2.085 224 E HA -0.212 4.138 4.350 0.000 0.000 0.194 224 E C 2.221 178.585 176.600 -0.393 0.000 0.994 224 E CA 1.556 57.857 56.400 -0.165 0.000 0.801 224 E CB -0.146 29.523 29.700 -0.053 0.000 0.743 224 E HN 0.573 nan 8.360 nan 0.000 0.453 225 I N 0.351 120.511 120.570 -0.684 0.000 2.179 225 I HA -0.209 3.962 4.170 0.000 0.000 0.242 225 I C 2.555 178.357 176.117 -0.524 0.000 1.088 225 I CA 1.178 61.994 61.300 -0.806 0.000 1.357 225 I CB -0.559 36.937 38.000 -0.841 0.000 1.051 225 I HN 0.178 nan 8.210 nan 0.000 0.409 226 G N 0.586 108.981 108.800 -0.676 0.000 2.476 226 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 226 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 226 G C 1.699 176.196 174.900 -0.671 0.000 1.164 226 G CA 1.129 45.462 45.100 -1.279 0.000 0.768 226 G HN 0.257 nan 8.290 nan 0.000 0.560 227 V N 0.643 120.338 119.914 -0.365 0.000 2.295 227 V HA -0.186 3.934 4.120 0.000 0.000 0.246 227 V C 2.675 178.678 176.094 -0.152 0.000 1.049 227 V CA 2.244 64.432 62.300 -0.187 0.000 1.024 227 V CB -0.533 31.235 31.823 -0.091 0.000 0.648 227 V HN 0.454 nan 8.190 nan 0.000 0.447 228 E N -0.766 119.368 120.200 -0.110 0.000 2.106 228 E HA -0.205 4.145 4.350 0.000 0.000 0.192 228 E C 2.060 178.517 176.600 -0.239 0.000 0.984 228 E CA 1.305 57.707 56.400 0.003 0.000 0.806 228 E CB -0.192 29.692 29.700 0.308 0.000 0.750 228 E HN 0.601 nan 8.360 nan 0.000 0.458 229 F N 2.394 121.933 119.950 -0.685 0.000 2.134 229 F HA -0.147 4.380 4.527 0.000 0.000 0.299 229 F C 1.848 177.324 175.800 -0.539 0.000 1.097 229 F CA 1.466 58.847 58.000 -1.032 0.000 1.264 229 F CB -0.005 38.475 39.000 -0.867 0.000 1.001 229 F HN -0.085 nan 8.300 nan 0.000 0.479 230 E N -0.600 119.341 120.200 -0.432 0.000 2.338 230 E HA -0.199 4.152 4.350 0.000 0.000 0.197 230 E C 1.922 178.354 176.600 -0.281 0.000 1.007 230 E CA 0.789 56.980 56.400 -0.347 0.000 0.849 230 E CB -0.180 29.429 29.700 -0.153 0.000 0.774 230 E HN 0.628 nan 8.360 nan 0.000 0.506 231 Q N -0.120 119.533 119.800 -0.245 0.000 2.398 231 Q HA 0.020 4.361 4.340 0.000 0.000 0.204 231 Q C 1.340 177.240 176.000 -0.168 0.000 0.932 231 Q CA 0.696 56.407 55.803 -0.154 0.000 0.916 231 Q CB 0.419 29.113 28.738 -0.075 0.000 1.024 231 Q HN 0.067 nan 8.270 nan 0.000 0.504 232 K N -1.348 118.885 120.400 -0.278 0.000 2.511 232 K HA 0.203 4.523 4.320 0.000 0.000 0.209 232 K C 0.529 176.942 176.600 -0.311 0.000 1.301 232 K CA 0.262 56.430 56.287 -0.200 0.000 0.967 232 K CB 1.449 33.939 32.500 -0.018 0.000 1.109 232 K HN 0.026 nan 8.250 nan 0.000 0.561 233 G N 0.470 108.863 108.800 -0.678 0.000 2.932 233 G HA2 0.336 4.296 3.960 0.000 0.000 0.283 233 G HA3 0.336 4.296 3.960 0.000 0.000 0.283 233 G C -0.923 173.548 174.900 -0.714 0.000 1.336 233 G CA -0.365 44.251 45.100 -0.808 0.000 1.056 233 G HN -0.131 nan 8.290 nan 0.000 0.522 234 T N 0.125 114.407 114.554 -0.454 0.000 2.728 234 T HA 0.490 4.840 4.350 0.000 0.000 0.296 234 T C -0.762 173.871 174.700 -0.111 0.000 0.940 234 T CA -0.182 61.799 62.100 -0.198 0.000 1.013 234 T CB 1.012 69.856 68.868 -0.041 0.000 0.912 234 T HN 0.663 nan 8.240 nan 0.000 0.484 235 V N 3.760 123.614 119.914 -0.099 0.000 2.891 235 V HA 0.556 4.676 4.120 0.000 0.000 0.304 235 V C -0.313 175.793 176.094 0.019 0.000 1.171 235 V CA -0.405 61.915 62.300 0.033 0.000 0.943 235 V CB 2.539 34.403 31.823 0.067 0.000 1.037 235 V HN 0.909 nan 8.190 nan 0.000 0.427 239 K N -0.249 120.144 120.400 -0.011 0.000 2.316 239 K HA 0.617 4.938 4.320 0.000 0.000 0.251 239 K C -1.435 175.155 176.600 -0.018 0.000 0.934 239 K CA -0.841 55.440 56.287 -0.011 0.000 0.802 239 K CB 2.603 35.099 32.500 -0.007 0.000 1.171 239 K HN 0.213 nan 8.250 nan 0.000 0.426 240 I N 2.131 122.688 120.570 -0.021 0.000 2.359 240 I HA 0.219 4.389 4.170 0.000 0.000 0.284 240 I C 1.035 177.140 176.117 -0.021 0.000 1.018 240 I CA 0.266 61.549 61.300 -0.027 0.000 1.173 240 I CB 0.375 38.351 38.000 -0.040 0.000 1.326 240 I HN 0.978 nan 8.210 nan 0.000 0.462 241 G N 6.390 115.182 108.800 -0.014 0.000 2.591 241 G HA2 -0.370 3.590 3.960 0.000 0.000 0.298 241 G HA3 -0.370 3.590 3.960 0.000 0.000 0.298 241 G C 0.945 175.846 174.900 0.002 0.000 1.195 241 G CA 0.506 45.605 45.100 -0.003 0.000 0.989 241 G HN 0.482 nan 8.290 nan 0.000 0.551 242 N N 2.060 120.765 118.700 0.008 0.000 2.467 242 N HA 0.376 5.116 4.740 0.000 0.000 0.184 242 N C 0.979 176.491 175.510 0.004 0.000 1.106 242 N CA 1.076 54.132 53.050 0.010 0.000 0.892 242 N CB -0.097 38.401 38.487 0.018 0.000 0.969 242 N HN 0.980 nan 8.380 nan 0.000 0.454 243 A N 0.837 123.655 122.820 -0.003 0.000 2.366 243 A HA 0.207 4.527 4.320 0.000 0.000 0.272 243 A C 0.436 178.016 177.584 -0.006 0.000 1.135 243 A CA -0.449 51.584 52.037 -0.006 0.000 0.804 243 A CB 0.390 19.381 19.000 -0.016 0.000 1.064 243 A HN 0.108 nan 8.150 nan 0.000 0.499 244 K N 2.215 122.614 120.400 -0.002 0.000 2.312 244 K HA 0.423 4.743 4.320 0.000 0.000 0.287 244 K C -1.080 175.517 176.600 -0.006 0.000 1.062 244 K CA -0.341 55.946 56.287 -0.000 0.000 0.934 244 K CB 0.142 32.647 32.500 0.008 0.000 1.027 244 K HN 0.739 nan 8.250 nan 0.000 0.478 245 C N 3.456 122.750 119.300 -0.009 0.000 2.667 245 C HA 0.606 5.067 4.460 0.000 0.000 0.323 245 C C -0.599 174.385 174.990 -0.011 0.000 1.214 245 C CA -1.018 57.989 59.018 -0.018 0.000 1.721 245 C CB 1.336 29.061 27.740 -0.024 0.000 2.275 245 C HN 0.874 nan 8.230 nan 0.000 0.491 246 R N 0.976 121.463 120.500 -0.021 0.000 2.628 246 R HA 0.788 5.128 4.340 0.000 0.000 0.288 246 R C -1.164 175.140 176.300 0.008 0.000 0.980 246 R CA -0.492 55.606 56.100 -0.003 0.000 0.891 246 R CB 1.726 32.011 30.300 -0.024 0.000 1.188 246 R HN 0.591 nan 8.270 nan 0.000 0.450 250 Q N 1.897 121.561 119.800 -0.228 0.000 2.112 250 Q HA -0.144 4.197 4.340 0.000 0.000 0.206 250 Q C 1.276 177.197 176.000 -0.132 0.000 0.987 250 Q CA 1.842 57.564 55.803 -0.135 0.000 0.858 250 Q CB 0.239 28.917 28.738 -0.099 0.000 0.905 250 Q HN 0.403 nan 8.270 nan 0.000 0.420 251 R N 0.155 120.492 120.500 -0.271 0.000 2.096 251 R HA -0.137 4.204 4.340 0.000 0.000 0.235 251 R C 1.848 178.111 176.300 -0.060 0.000 1.127 251 R CA 1.426 57.340 56.100 -0.311 0.000 0.968 251 R CB -0.094 29.851 30.300 -0.591 0.000 0.861 251 R HN 0.331 nan 8.270 nan 0.000 0.440 252 D N 0.747 121.118 120.400 -0.047 0.000 2.084 252 D HA -0.167 4.473 4.640 0.000 0.000 0.194 252 D C 1.761 178.075 176.300 0.024 0.000 0.990 252 D CA 1.018 55.076 54.000 0.096 0.000 0.826 252 D CB -0.232 40.700 40.800 0.219 0.000 0.971 252 D HN 0.078 nan 8.370 nan 0.000 0.453 253 I N 0.466 120.872 120.570 -0.273 0.000 2.315 253 I HA -0.183 3.987 4.170 0.000 0.000 0.248 253 I C 2.100 178.105 176.117 -0.187 0.000 1.117 253 I CA 0.848 61.780 61.300 -0.614 0.000 1.404 253 I CB -0.108 37.467 38.000 -0.708 0.000 1.071 253 I HN -0.187 nan 8.210 nan 0.000 0.419 254 V N 0.752 120.641 119.914 -0.042 0.000 2.295 254 V HA -0.268 3.852 4.120 0.000 0.000 0.246 254 V C 2.173 178.336 176.094 0.114 0.000 1.049 254 V CA 2.175 64.510 62.300 0.059 0.000 1.024 254 V CB -0.882 31.049 31.823 0.180 0.000 0.648 254 V HN 0.373 nan 8.190 nan 0.000 0.447 255 D N -0.668 119.835 120.400 0.171 0.000 2.117 255 D HA -0.146 4.494 4.640 0.000 0.000 0.198 255 D C 1.852 178.248 176.300 0.160 0.000 0.982 255 D CA 1.097 55.200 54.000 0.171 0.000 0.828 255 D CB -0.324 40.590 40.800 0.190 0.000 0.967 255 D HN 0.420 nan 8.370 nan 0.000 0.464 256 F N 1.501 121.484 119.950 0.056 0.000 2.095 256 F HA -0.116 4.411 4.527 0.001 0.000 0.298 256 F C 2.271 178.107 175.800 0.060 0.000 1.104 256 F CA 2.043 60.092 58.000 0.082 0.000 1.232 256 F CB -0.453 38.622 39.000 0.124 0.000 0.987 256 F HN -0.009 nan 8.300 nan 0.000 0.475 257 G N -1.079 107.798 108.800 0.129 0.000 2.418 257 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 257 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 257 G C 1.634 176.642 174.900 0.180 0.000 1.158 257 G CA 1.363 46.493 45.100 0.049 0.000 0.771 257 G HN 0.390 nan 8.290 nan 0.000 0.545 258 T N 0.701 115.353 114.554 0.164 0.000 2.652 258 T HA -0.127 4.223 4.350 0.000 0.000 0.267 258 T C 2.226 177.005 174.700 0.131 0.000 1.039 258 T CA 1.717 63.925 62.100 0.180 0.000 1.153 258 T CB -0.189 68.733 68.868 0.089 0.000 0.863 258 T HN 0.381 nan 8.240 nan 0.000 0.428 259 E N 0.035 120.245 120.200 0.016 0.000 2.110 259 E HA -0.122 4.228 4.350 0.000 0.000 0.193 259 E C 1.765 178.313 176.600 -0.087 0.000 0.988 259 E CA 1.187 57.552 56.400 -0.058 0.000 0.804 259 E CB -0.481 29.146 29.700 -0.122 0.000 0.745 259 E HN 0.695 nan 8.360 nan 0.000 0.458 260 W N -0.476 120.592 121.300 -0.386 0.000 2.358 260 W HA -0.155 4.505 4.660 0.001 0.000 0.303 260 W C 1.596 177.969 176.519 -0.244 0.000 1.208 260 W CA 1.554 58.650 57.345 -0.415 0.000 1.274 260 W CB -0.429 28.700 29.460 -0.553 0.000 1.138 260 W HN 0.066 nan 8.180 nan 0.000 0.515 261 F N 0.606 120.710 119.950 0.257 0.000 2.216 261 F HA -0.109 4.419 4.527 0.000 0.000 0.300 261 F C 2.437 178.197 175.800 -0.067 0.000 1.085 261 F CA 1.781 59.856 58.000 0.124 0.000 1.326 261 F CB -0.850 38.270 39.000 0.200 0.000 1.027 261 F HN -0.189 nan 8.300 nan 0.000 0.497 262 R N 0.019 120.583 120.500 0.107 0.000 2.115 262 R HA -0.045 4.295 4.340 0.000 0.000 0.226 262 R C 0.206 176.461 176.300 -0.074 0.000 1.100 262 R CA 0.619 56.727 56.100 0.014 0.000 0.980 262 R CB 0.031 30.336 30.300 0.009 0.000 0.875 262 R HN -0.008 nan 8.270 nan 0.000 0.445 263 K N 0.000 120.303 120.400 -0.162 0.000 2.780 263 K HA 0.000 4.320 4.320 0.000 0.000 0.191 263 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 263 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543