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 2nrc_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLAGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRKEXX DATA SEQUENCE XXXXXXKLGD NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGKL VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAKGNA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.680 174.700 -0.034 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 1 T CB 0.000 68.777 68.868 -0.152 0.000 0.612 2 K N 2.812 123.187 120.400 -0.041 0.000 2.213 2 K HA 0.669 4.887 4.320 -0.170 0.000 0.270 2 K C -1.108 175.437 176.600 -0.091 0.000 1.002 2 K CA -0.663 55.630 56.287 0.009 0.000 0.868 2 K CB 0.561 33.086 32.500 0.041 0.000 1.093 2 K HN 0.363 nan 8.250 nan 0.000 0.454 3 F N 3.658 123.575 119.950 -0.055 0.000 2.394 3 F HA 0.338 4.763 4.527 -0.170 0.000 0.340 3 F C -0.315 175.390 175.800 -0.158 0.000 1.105 3 F CA -0.195 57.807 58.000 0.003 0.000 1.124 3 F CB 0.643 39.644 39.000 0.001 0.000 1.145 3 F HN 0.404 nan 8.300 nan 0.000 0.505 4 Y N -0.469 119.938 120.300 0.177 0.000 2.562 4 Y HA 0.362 4.809 4.550 -0.171 0.000 0.343 4 Y C 1.078 177.046 175.900 0.113 0.000 1.025 4 Y CA -0.824 57.348 58.100 0.120 0.000 1.082 4 Y CB 1.983 40.489 38.460 0.076 0.000 1.264 4 Y HN 0.616 nan 8.280 nan 0.000 0.478 5 T N -3.764 110.929 114.554 0.231 0.000 3.018 5 T HA 0.094 4.342 4.350 -0.170 0.000 0.246 5 T C 0.023 174.805 174.700 0.136 0.000 1.026 5 T CA 0.309 62.500 62.100 0.151 0.000 1.081 5 T CB 0.154 69.081 68.868 0.097 0.000 0.970 5 T HN 0.444 nan 8.240 nan 0.000 0.475 6 D N 0.849 121.344 120.400 0.158 0.000 2.233 6 D HA 0.633 5.171 4.640 -0.170 0.000 0.240 6 D C 1.067 177.417 176.300 0.083 0.000 1.074 6 D CA -0.226 53.837 54.000 0.104 0.000 0.838 6 D CB 1.841 42.696 40.800 0.092 0.000 1.124 6 D HN 0.194 nan 8.370 nan 0.000 0.475 7 A N 3.411 126.248 122.820 0.028 0.000 1.969 7 A HA -0.072 4.146 4.320 -0.170 0.000 0.218 7 A C 2.146 179.693 177.584 -0.062 0.000 1.169 7 A CA 0.939 52.962 52.037 -0.024 0.000 0.635 7 A CB -0.259 18.724 19.000 -0.029 0.000 0.810 7 A HN 0.508 nan 8.150 nan 0.000 0.445 8 V N -0.055 119.839 119.914 -0.034 0.000 2.427 8 V HA -0.200 3.818 4.120 -0.170 0.000 0.248 8 V C 2.543 178.607 176.094 -0.051 0.000 1.051 8 V CA 2.244 64.516 62.300 -0.045 0.000 1.048 8 V CB -0.591 31.219 31.823 -0.021 0.000 0.666 8 V HN 0.626 nan 8.190 nan 0.000 0.456 9 E N 0.638 120.835 120.200 -0.005 0.000 2.204 9 E HA -0.129 4.119 4.350 -0.170 0.000 0.195 9 E C 2.046 178.565 176.600 -0.135 0.000 0.990 9 E CA 1.309 57.737 56.400 0.046 0.000 0.821 9 E CB -0.331 29.497 29.700 0.213 0.000 0.750 9 E HN 0.557 nan 8.360 nan 0.000 0.477 10 A N -0.317 122.271 122.820 -0.386 0.000 2.072 10 A HA 0.025 4.243 4.320 -0.170 0.000 0.216 10 A C 1.686 179.062 177.584 -0.347 0.000 1.156 10 A CA 1.155 52.723 52.037 -0.782 0.000 0.701 10 A CB 0.102 18.675 19.000 -0.711 0.000 0.816 10 A HN 0.276 nan 8.150 nan 0.000 0.458 11 V N -2.711 117.067 119.914 -0.227 0.000 3.166 11 V HA 0.208 4.226 4.120 -0.170 0.000 0.332 11 V C 1.173 177.136 176.094 -0.218 0.000 1.434 11 V CA 0.437 62.595 62.300 -0.236 0.000 1.121 11 V CB -0.570 31.119 31.823 -0.223 0.000 1.062 11 V HN 0.566 nan 8.190 nan 0.000 0.489 12 K N 1.655 121.974 120.400 -0.134 0.000 2.365 12 K HA -0.074 4.144 4.320 -0.170 0.000 0.199 12 K C 1.025 177.571 176.600 -0.089 0.000 1.045 12 K CA 1.608 57.841 56.287 -0.090 0.000 0.962 12 K CB -0.196 32.284 32.500 -0.033 0.000 0.759 12 K HN 0.598 nan 8.250 nan 0.000 0.469 13 D N 1.107 121.450 120.400 -0.094 0.000 2.388 13 D HA 0.065 4.603 4.640 -0.170 0.000 0.221 13 D C 0.160 176.373 176.300 -0.146 0.000 1.133 13 D CA -0.408 53.569 54.000 -0.038 0.000 0.831 13 D CB -0.190 40.667 40.800 0.095 0.000 0.962 13 D HN 0.234 nan 8.370 nan 0.000 0.502 14 I N 2.664 122.969 120.570 -0.442 0.000 2.452 14 I HA 0.140 4.208 4.170 -0.170 0.000 0.287 14 I C -1.855 174.121 176.117 -0.235 0.000 1.079 14 I CA -1.607 59.275 61.300 -0.696 0.000 1.387 14 I CB 0.922 38.420 38.000 -0.837 0.000 1.404 14 I HN -0.169 nan 8.210 nan 0.000 0.522 15 P HA 0.100 nan 4.420 nan 0.000 0.277 15 P C -0.838 176.447 177.300 -0.025 0.000 1.240 15 P CA -0.536 62.555 63.100 -0.014 0.000 0.798 15 P CB 0.616 32.346 31.700 0.050 0.000 0.979 16 N N 0.690 119.379 118.700 -0.020 0.000 2.407 16 N HA 0.086 4.724 4.740 -0.170 0.000 0.250 16 N C 1.553 177.062 175.510 -0.001 0.000 1.236 16 N CA 1.630 54.669 53.050 -0.017 0.000 0.879 16 N CB -0.125 38.355 38.487 -0.012 0.000 1.088 16 N HN 0.808 nan 8.380 nan 0.000 0.450 17 G N -0.247 108.553 108.800 -0.001 0.000 2.162 17 G HA2 -0.256 3.602 3.960 -0.170 0.000 0.260 17 G HA3 -0.256 3.602 3.960 -0.170 0.000 0.260 17 G C 0.276 175.190 174.900 0.025 0.000 0.976 17 G CA 0.357 45.463 45.100 0.011 0.000 0.655 17 G HN 0.913 nan 8.290 nan 0.000 0.533 18 A N -0.132 122.705 122.820 0.029 0.000 2.386 18 A HA 0.672 4.890 4.320 -0.170 0.000 0.248 18 A C 0.711 178.332 177.584 0.062 0.000 1.082 18 A CA 1.005 53.083 52.037 0.067 0.000 0.789 18 A CB 0.451 19.506 19.000 0.093 0.000 1.025 18 A HN 0.711 nan 8.150 nan 0.000 0.490 19 T N 1.859 116.462 114.554 0.083 0.000 2.743 19 T HA 0.480 4.728 4.350 -0.170 0.000 0.293 19 T C -0.347 174.410 174.700 0.095 0.000 0.945 19 T CA -0.054 62.085 62.100 0.066 0.000 1.030 19 T CB 0.317 69.218 68.868 0.055 0.000 0.912 19 T HN 0.433 nan 8.240 nan 0.000 0.483 20 V N 5.677 125.633 119.914 0.069 0.000 2.540 20 V HA 0.453 4.471 4.120 -0.170 0.000 0.302 20 V C -0.127 175.996 176.094 0.048 0.000 1.035 20 V CA -1.019 61.333 62.300 0.085 0.000 0.873 20 V CB 1.656 33.511 31.823 0.054 0.000 0.992 20 V HN 0.730 nan 8.190 nan 0.000 0.428 21 L N 4.764 126.021 121.223 0.056 0.000 2.292 21 L HA 0.633 4.871 4.340 -0.170 0.000 0.284 21 L C -0.572 176.314 176.870 0.026 0.000 1.065 21 L CA -0.642 54.216 54.840 0.029 0.000 0.806 21 L CB 1.456 43.538 42.059 0.039 0.000 1.175 21 L HN 0.360 nan 8.230 nan 0.000 0.431 22 V N 2.297 122.209 119.914 -0.004 0.000 2.376 22 V HA 0.422 4.440 4.120 -0.170 0.000 0.287 22 V C 0.791 176.885 176.094 -0.000 0.000 1.015 22 V CA -0.639 61.659 62.300 -0.003 0.000 0.834 22 V CB 1.304 33.110 31.823 -0.028 0.000 1.001 22 V HN 0.908 nan 8.190 nan 0.000 0.428 23 G N 2.709 111.536 108.800 0.045 0.000 2.664 23 G HA2 0.546 4.404 3.960 -0.170 0.000 0.242 23 G HA3 0.546 4.404 3.960 -0.170 0.000 0.242 23 G C 0.308 175.255 174.900 0.078 0.000 1.225 23 G CA 0.525 45.675 45.100 0.084 0.000 0.849 23 G HN 1.642 nan 8.290 nan 0.000 0.581 24 G N -1.503 107.380 108.800 0.139 0.000 2.453 24 G HA2 0.410 4.268 3.960 -0.170 0.000 0.665 24 G HA3 0.410 4.268 3.960 -0.170 0.000 0.665 24 G C -1.296 173.742 174.900 0.230 0.000 1.411 24 G CA -0.548 44.640 45.100 0.147 0.000 0.889 24 G HN 1.329 nan 8.290 nan 0.000 0.651 25 F N 2.718 122.723 119.950 0.091 0.000 2.659 25 F HA 0.610 5.039 4.527 -0.163 0.000 0.342 25 F C 0.896 176.744 175.800 0.080 0.000 1.168 25 F CA 1.322 59.387 58.000 0.109 0.000 1.003 25 F CB 1.143 40.223 39.000 0.133 0.000 1.267 25 F HN 2.247 nan 8.300 nan 0.000 0.463 26 G N 4.698 113.326 108.800 -0.287 0.000 2.550 26 G HA2 -0.303 3.555 3.960 -0.170 0.000 0.277 26 G HA3 -0.303 3.555 3.960 -0.170 0.000 0.277 26 G C 0.268 175.189 174.900 0.036 0.000 1.190 26 G CA 0.128 45.146 45.100 -0.136 0.000 0.971 26 G HN 0.790 nan 8.290 nan 0.000 0.559 27 L N 1.493 122.784 121.223 0.113 0.000 2.700 27 L HA 0.550 4.788 4.340 -0.170 0.000 0.234 27 L C 1.507 178.505 176.870 0.213 0.000 1.156 27 L CA 0.480 55.448 54.840 0.214 0.000 0.946 27 L CB -0.116 42.107 42.059 0.274 0.000 1.216 27 L HN 0.759 nan 8.230 nan 0.000 0.493 28 A N 0.306 123.231 122.820 0.176 0.000 2.276 28 A HA 0.566 4.784 4.320 -0.170 0.000 0.300 28 A C 1.194 178.865 177.584 0.146 0.000 1.235 28 A CA 0.417 52.546 52.037 0.153 0.000 0.867 28 A CB 0.269 19.358 19.000 0.149 0.000 1.137 28 A HN 0.469 nan 8.150 nan 0.000 0.527 29 G N 1.900 110.773 108.800 0.122 0.000 2.160 29 G HA2 -0.181 3.677 3.960 -0.170 0.000 0.244 29 G HA3 -0.181 3.677 3.960 -0.170 0.000 0.244 29 G C 0.044 175.021 174.900 0.129 0.000 1.022 29 G CA 0.280 45.454 45.100 0.123 0.000 0.741 29 G HN 1.620 nan 8.290 nan 0.000 0.508 30 I N -1.561 119.082 120.570 0.122 0.000 2.396 30 I HA 0.563 4.631 4.170 -0.170 0.000 0.292 30 I C -1.841 174.319 176.117 0.072 0.000 0.999 30 I CA -2.998 58.338 61.300 0.059 0.000 1.310 30 I CB 1.691 39.673 38.000 -0.030 0.000 1.404 30 I HN -0.076 nan 8.210 nan 0.000 0.496 31 P HA 0.097 nan 4.420 nan 0.000 0.237 31 P C 0.361 177.654 177.300 -0.013 0.000 1.788 31 P CA -0.166 62.980 63.100 0.076 0.000 1.061 31 P CB 0.048 31.787 31.700 0.065 0.000 1.967 32 E N 1.468 121.641 120.200 -0.044 0.000 2.118 32 E HA -0.227 4.021 4.350 -0.170 0.000 0.195 32 E C 1.128 177.647 176.600 -0.135 0.000 0.992 32 E CA 0.990 57.287 56.400 -0.172 0.000 0.804 32 E CB -0.625 28.953 29.700 -0.204 0.000 0.741 32 E HN 0.301 nan 8.360 nan 0.000 0.458 33 N N 0.914 119.535 118.700 -0.131 0.000 2.216 33 N HA -0.058 4.580 4.740 -0.170 0.000 0.183 33 N C 2.075 177.538 175.510 -0.078 0.000 1.017 33 N CA 0.961 53.932 53.050 -0.132 0.000 0.861 33 N CB -0.059 38.323 38.487 -0.174 0.000 0.986 33 N HN 0.263 nan 8.380 nan 0.000 0.428 34 L N 0.787 121.980 121.223 -0.051 0.000 2.109 34 L HA -0.051 4.187 4.340 -0.170 0.000 0.207 34 L C 2.123 178.953 176.870 -0.066 0.000 1.086 34 L CA 0.492 55.303 54.840 -0.049 0.000 0.760 34 L CB -0.210 41.837 42.059 -0.022 0.000 0.910 34 L HN 0.081 nan 8.230 nan 0.000 0.437 35 I N 0.352 120.876 120.570 -0.077 0.000 2.252 35 I HA -0.153 3.914 4.170 -0.170 0.000 0.245 35 I C 2.638 178.707 176.117 -0.080 0.000 1.102 35 I CA 1.632 62.880 61.300 -0.088 0.000 1.385 35 I CB -1.774 36.152 38.000 -0.123 0.000 1.064 35 I HN 0.206 nan 8.210 nan 0.000 0.414 36 G N 0.436 109.187 108.800 -0.082 0.000 2.432 36 G HA2 -0.159 3.699 3.960 -0.170 0.000 0.219 36 G HA3 -0.159 3.699 3.960 -0.170 0.000 0.219 36 G C 1.829 176.695 174.900 -0.056 0.000 1.135 36 G CA 0.854 45.916 45.100 -0.063 0.000 0.767 36 G HN 0.482 nan 8.290 nan 0.000 0.550 37 A N 0.508 123.290 122.820 -0.063 0.000 1.930 37 A HA 0.173 4.391 4.320 -0.170 0.000 0.217 37 A C 2.354 179.896 177.584 -0.070 0.000 1.175 37 A CA 0.901 52.901 52.037 -0.063 0.000 0.627 37 A CB -0.296 18.661 19.000 -0.071 0.000 0.815 37 A HN 0.345 nan 8.150 nan 0.000 0.443 38 L N -0.665 120.512 121.223 -0.077 0.000 2.217 38 L HA -0.102 4.136 4.340 -0.170 0.000 0.211 38 L C 2.405 179.239 176.870 -0.061 0.000 1.107 38 L CA 0.663 55.455 54.840 -0.080 0.000 0.783 38 L CB -0.468 41.541 42.059 -0.084 0.000 0.919 38 L HN 0.390 nan 8.230 nan 0.000 0.442 39 L N -0.289 120.903 121.223 -0.051 0.000 2.083 39 L HA -0.221 4.017 4.340 -0.170 0.000 0.209 39 L C 2.558 179.408 176.870 -0.034 0.000 1.083 39 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 39 L CB -0.342 41.698 42.059 -0.032 0.000 0.899 39 L HN 0.227 nan 8.230 nan 0.000 0.433 40 K N -0.641 119.737 120.400 -0.037 0.000 2.116 40 K HA -0.098 4.120 4.320 -0.170 0.000 0.203 40 K C 2.132 178.712 176.600 -0.033 0.000 1.052 40 K CA 1.732 58.001 56.287 -0.031 0.000 0.952 40 K CB -0.204 32.279 32.500 -0.029 0.000 0.729 40 K HN 0.435 nan 8.250 nan 0.000 0.446 41 T N -2.346 112.181 114.554 -0.046 0.000 2.942 41 T HA 0.029 4.277 4.350 -0.170 0.000 0.265 41 T C 1.558 176.233 174.700 -0.042 0.000 1.062 41 T CA 0.908 62.979 62.100 -0.048 0.000 1.139 41 T CB -0.153 68.672 68.868 -0.071 0.000 0.883 41 T HN 0.349 nan 8.240 nan 0.000 0.468 42 G N 0.743 109.518 108.800 -0.042 0.000 2.143 42 G HA2 -0.218 3.640 3.960 -0.170 0.000 0.248 42 G HA3 -0.218 3.640 3.960 -0.170 0.000 0.248 42 G C 0.183 175.060 174.900 -0.039 0.000 0.991 42 G CA 0.101 45.180 45.100 -0.035 0.000 0.689 42 G HN 0.966 nan 8.290 nan 0.000 0.522 43 V N 1.133 121.015 119.914 -0.054 0.000 2.673 43 V HA 0.542 4.560 4.120 -0.170 0.000 0.303 43 V C 0.778 176.845 176.094 -0.046 0.000 1.046 43 V CA 1.106 63.370 62.300 -0.059 0.000 1.126 43 V CB 0.716 32.484 31.823 -0.092 0.000 0.934 43 V HN 0.714 nan 8.190 nan 0.000 0.487 44 K N 3.614 123.993 120.400 -0.035 0.000 2.263 44 K HA 0.574 4.792 4.320 -0.170 0.000 0.249 44 K C -0.029 176.559 176.600 -0.020 0.000 1.076 44 K CA -0.669 55.602 56.287 -0.026 0.000 0.884 44 K CB 1.265 33.753 32.500 -0.020 0.000 1.394 44 K HN 0.486 nan 8.250 nan 0.000 0.476 45 E N 0.434 120.626 120.200 -0.014 0.000 2.722 45 E HA -0.196 4.052 4.350 -0.170 0.000 0.265 45 E C -0.577 176.019 176.600 -0.006 0.000 1.081 45 E CA 0.406 56.801 56.400 -0.008 0.000 0.781 45 E CB -1.470 28.227 29.700 -0.005 0.000 1.372 45 E HN 0.365 nan 8.360 nan 0.000 0.423 46 L N 0.207 121.424 121.223 -0.010 0.000 2.452 46 L HA 0.170 4.408 4.340 -0.170 0.000 0.267 46 L C 0.913 177.783 176.870 -0.000 0.000 1.188 46 L CA 0.347 55.183 54.840 -0.006 0.000 0.821 46 L CB 0.618 42.667 42.059 -0.017 0.000 1.102 46 L HN -0.110 nan 8.230 nan 0.000 0.470 47 T N 2.079 116.637 114.554 0.007 0.000 2.801 47 T HA 0.474 4.722 4.350 -0.170 0.000 0.306 47 T C -0.010 174.694 174.700 0.006 0.000 1.020 47 T CA -0.447 61.658 62.100 0.007 0.000 0.948 47 T CB 0.935 69.811 68.868 0.013 0.000 0.962 47 T HN 0.641 nan 8.240 nan 0.000 0.465 48 A N 3.914 126.732 122.820 -0.003 0.000 2.279 48 A HA 0.582 4.800 4.320 -0.170 0.000 0.306 48 A C 0.136 177.704 177.584 -0.026 0.000 1.300 48 A CA -0.519 51.511 52.037 -0.011 0.000 0.925 48 A CB 0.277 19.268 19.000 -0.015 0.000 1.152 48 A HN 0.654 nan 8.150 nan 0.000 0.544 49 V N 3.213 123.109 119.914 -0.029 0.000 2.353 49 V HA 0.512 4.530 4.120 -0.170 0.000 0.264 49 V C 0.450 176.481 176.094 -0.104 0.000 1.049 49 V CA 0.222 62.488 62.300 -0.057 0.000 0.896 49 V CB 0.516 32.322 31.823 -0.029 0.000 1.025 49 V HN 0.886 nan 8.190 nan 0.000 0.475 50 S N 3.518 119.121 115.700 -0.163 0.000 2.536 50 S HA 0.340 4.708 4.470 -0.170 0.000 0.271 50 S C 0.728 175.126 174.600 -0.338 0.000 1.134 50 S CA -0.637 57.427 58.200 -0.226 0.000 0.897 50 S CB 1.696 64.812 63.200 -0.140 0.000 1.094 50 S HN 0.733 nan 8.310 nan 0.000 0.473 51 N N 3.737 122.115 118.700 -0.537 0.000 2.061 51 N HA -0.057 4.581 4.740 -0.170 0.000 0.193 51 N C 0.269 175.614 175.510 -0.275 0.000 1.030 51 N CA 2.017 54.750 53.050 -0.529 0.000 0.856 51 N CB -0.114 38.063 38.487 -0.517 0.000 1.023 51 N HN 0.691 nan 8.380 nan 0.000 0.424 52 N N -2.268 116.286 118.700 -0.242 0.000 2.890 52 N HA 0.595 5.233 4.740 -0.170 0.000 0.317 52 N C -1.010 174.368 175.510 -0.219 0.000 1.355 52 N CA -0.291 52.621 53.050 -0.229 0.000 0.803 52 N CB 1.340 39.703 38.487 -0.208 0.000 1.465 52 N HN 0.096 nan 8.380 nan 0.000 0.591 53 A N -0.159 122.507 122.820 -0.257 0.000 2.630 53 A HA 0.642 4.860 4.320 -0.170 0.000 0.290 53 A C 0.935 178.463 177.584 -0.094 0.000 1.267 53 A CA 0.203 52.130 52.037 -0.184 0.000 0.950 53 A CB -1.189 17.626 19.000 -0.309 0.000 1.144 53 A HN 0.903 nan 8.150 nan 0.000 0.527 54 G N -0.444 108.309 108.800 -0.079 0.000 2.578 54 G HA2 -0.060 3.798 3.960 -0.170 0.000 0.284 54 G HA3 -0.060 3.798 3.960 -0.170 0.000 0.284 54 G C 0.449 175.359 174.900 0.017 0.000 1.283 54 G CA 0.845 45.940 45.100 -0.007 0.000 0.944 54 G HN 1.802 nan 8.290 nan 0.000 0.558 55 V N -3.516 116.447 119.914 0.081 0.000 3.229 55 V HA 0.708 4.726 4.120 -0.170 0.000 0.310 55 V C 1.345 177.491 176.094 0.086 0.000 1.206 55 V CA 0.632 62.979 62.300 0.078 0.000 1.051 55 V CB 1.339 33.221 31.823 0.097 0.000 1.183 55 V HN 0.694 nan 8.190 nan 0.000 0.466 56 D N 1.804 122.250 120.400 0.077 0.000 2.133 56 D HA -0.160 4.378 4.640 -0.170 0.000 0.195 56 D C 0.911 177.260 176.300 0.082 0.000 0.997 56 D CA 2.464 56.508 54.000 0.073 0.000 0.840 56 D CB -0.138 40.697 40.800 0.058 0.000 0.947 56 D HN 0.884 nan 8.370 nan 0.000 0.452 57 N N -0.791 117.973 118.700 0.106 0.000 2.416 57 N HA 0.088 4.726 4.740 -0.170 0.000 0.267 57 N C -0.858 174.800 175.510 0.247 0.000 1.294 57 N CA -0.415 52.712 53.050 0.128 0.000 0.891 57 N CB -0.082 38.462 38.487 0.093 0.000 1.238 57 N HN 0.001 nan 8.380 nan 0.000 0.508 58 F N -0.300 119.658 119.950 0.014 0.000 2.678 58 F HA 0.589 5.013 4.527 -0.171 0.000 0.308 58 F C 0.775 176.583 175.800 0.014 0.000 1.118 58 F CA 0.546 58.555 58.000 0.016 0.000 0.959 58 F CB 1.221 40.233 39.000 0.020 0.000 1.305 58 F HN 0.288 nan 8.300 nan 0.000 0.443 59 G N 3.301 111.780 108.800 -0.536 0.000 2.547 59 G HA2 -0.335 3.523 3.960 -0.170 0.000 0.271 59 G HA3 -0.335 3.523 3.960 -0.170 0.000 0.271 59 G C 0.548 175.355 174.900 -0.155 0.000 1.209 59 G CA 0.251 45.145 45.100 -0.342 0.000 0.959 59 G HN 1.100 nan 8.290 nan 0.000 0.563 60 L N 1.965 123.133 121.223 -0.091 0.000 2.043 60 L HA 0.087 4.325 4.340 -0.170 0.000 0.212 60 L C 3.305 180.167 176.870 -0.013 0.000 1.075 60 L CA 3.389 58.199 54.840 -0.049 0.000 0.752 60 L CB -1.114 40.922 42.059 -0.039 0.000 0.891 60 L HN 1.167 nan 8.230 nan 0.000 0.432 61 G N -0.724 108.082 108.800 0.010 0.000 2.545 61 G HA2 -0.317 3.541 3.960 -0.170 0.000 0.222 61 G HA3 -0.317 3.541 3.960 -0.170 0.000 0.222 61 G C 1.629 176.549 174.900 0.032 0.000 1.126 61 G CA 1.359 46.486 45.100 0.045 0.000 0.754 61 G HN 0.445 nan 8.290 nan 0.000 0.583 62 L N -0.376 120.853 121.223 0.010 0.000 2.131 62 L HA 0.030 4.268 4.340 -0.170 0.000 0.210 62 L C 2.704 179.572 176.870 -0.004 0.000 1.092 62 L CA 0.518 55.361 54.840 0.005 0.000 0.759 62 L CB -0.253 41.797 42.059 -0.016 0.000 0.903 62 L HN 0.201 nan 8.230 nan 0.000 0.435 63 L N -0.900 120.315 121.223 -0.014 0.000 2.492 63 L HA -0.091 4.147 4.340 -0.170 0.000 0.223 63 L C 2.187 179.056 176.870 -0.002 0.000 1.132 63 L CA 0.375 55.206 54.840 -0.015 0.000 0.850 63 L CB -0.112 41.932 42.059 -0.025 0.000 0.966 63 L HN 0.292 nan 8.230 nan 0.000 0.454 64 L N -1.060 120.172 121.223 0.014 0.000 2.162 64 L HA -0.096 4.141 4.340 -0.170 0.000 0.205 64 L C 2.521 179.399 176.870 0.014 0.000 1.086 64 L CA 0.831 55.684 54.840 0.023 0.000 0.778 64 L CB -0.279 41.815 42.059 0.058 0.000 0.928 64 L HN 0.284 nan 8.230 nan 0.000 0.446 65 Q N -0.129 119.681 119.800 0.018 0.000 2.167 65 Q HA -0.148 4.090 4.340 -0.170 0.000 0.202 65 Q C 2.088 178.091 176.000 0.005 0.000 0.970 65 Q CA 1.808 57.620 55.803 0.014 0.000 0.855 65 Q CB -0.039 28.711 28.738 0.020 0.000 0.911 65 Q HN 0.538 nan 8.270 nan 0.000 0.438 66 S N -0.400 115.300 115.700 0.000 0.000 2.631 66 S HA 0.116 4.483 4.470 -0.170 0.000 0.217 66 S C 0.189 174.784 174.600 -0.008 0.000 0.958 66 S CA -0.156 58.041 58.200 -0.005 0.000 0.920 66 S CB 0.257 63.451 63.200 -0.009 0.000 0.776 66 S HN 0.105 nan 8.310 nan 0.000 0.517 67 K N 0.733 121.128 120.400 -0.007 0.000 3.071 67 K HA -0.206 4.012 4.320 -0.170 0.000 0.265 67 K C 0.554 177.146 176.600 -0.013 0.000 1.060 67 K CA 0.979 57.260 56.287 -0.011 0.000 0.767 67 K CB -2.563 29.930 32.500 -0.011 0.000 1.241 67 K HN 0.658 nan 8.250 nan 0.000 0.486 68 Q N -0.508 119.283 119.800 -0.015 0.000 2.425 68 Q HA 0.134 4.372 4.340 -0.170 0.000 0.204 68 Q C 0.118 176.108 176.000 -0.018 0.000 0.933 68 Q CA 0.294 56.085 55.803 -0.019 0.000 0.939 68 Q CB 0.480 29.203 28.738 -0.026 0.000 1.044 68 Q HN 0.251 nan 8.270 nan 0.000 0.513 69 I N 1.236 121.798 120.570 -0.013 0.000 2.359 69 I HA 0.071 4.139 4.170 -0.170 0.000 0.294 69 I C 0.896 177.006 176.117 -0.012 0.000 0.987 69 I CA 0.012 61.306 61.300 -0.010 0.000 1.225 69 I CB 1.582 39.581 38.000 -0.002 0.000 1.366 69 I HN 0.130 nan 8.210 nan 0.000 0.466 70 K N 5.303 125.698 120.400 -0.009 0.000 2.350 70 K HA 0.248 4.466 4.320 -0.170 0.000 0.196 70 K C 0.713 177.309 176.600 -0.007 0.000 1.084 70 K CA -0.050 56.232 56.287 -0.008 0.000 0.967 70 K CB 1.018 33.516 32.500 -0.004 0.000 0.950 70 K HN 0.486 nan 8.250 nan 0.000 0.512 71 R N 0.705 121.202 120.500 -0.005 0.000 2.548 71 R HA 0.329 4.567 4.340 -0.170 0.000 0.280 71 R C -1.409 174.891 176.300 -0.001 0.000 1.061 71 R CA -0.530 55.568 56.100 -0.003 0.000 0.915 71 R CB 1.513 31.814 30.300 0.001 0.000 1.210 71 R HN 0.034 nan 8.270 nan 0.000 0.442 72 M N 5.403 125.004 119.600 0.001 0.000 2.436 72 M HA 0.460 4.838 4.480 -0.170 0.000 0.331 72 M C -0.573 175.720 176.300 -0.012 0.000 1.135 72 M CA -0.685 54.621 55.300 0.010 0.000 0.987 72 M CB 1.896 34.544 32.600 0.080 0.000 1.687 72 M HN 0.544 nan 8.290 nan 0.000 0.445 73 I N 2.321 122.871 120.570 -0.033 0.000 2.466 73 I HA 0.334 4.402 4.170 -0.170 0.000 0.279 73 I C -0.628 175.435 176.117 -0.090 0.000 1.033 73 I CA -0.106 61.166 61.300 -0.047 0.000 1.123 73 I CB 1.309 39.288 38.000 -0.035 0.000 1.237 73 I HN 0.684 nan 8.210 nan 0.000 0.460 74 S N 2.108 117.749 115.700 -0.098 0.000 2.685 74 S HA 0.407 4.775 4.470 -0.170 0.000 0.282 74 S C 0.449 174.986 174.600 -0.106 0.000 1.159 74 S CA -0.490 57.624 58.200 -0.144 0.000 0.833 74 S CB 1.870 64.959 63.200 -0.185 0.000 1.151 74 S HN 0.595 nan 8.310 nan 0.000 0.485 75 S N -0.634 115.011 115.700 -0.091 0.000 2.502 75 S HA 0.273 4.641 4.470 -0.170 0.000 0.228 75 S C -0.152 174.489 174.600 0.069 0.000 1.061 75 S CA 0.032 58.226 58.200 -0.010 0.000 0.935 75 S CB -0.215 63.007 63.200 0.036 0.000 0.809 75 S HN 0.755 nan 8.310 nan 0.000 0.510 76 Y N 1.393 121.618 120.300 -0.124 0.000 2.433 76 Y HA 0.533 4.982 4.550 -0.169 0.000 0.337 76 Y C -0.372 175.371 175.900 -0.261 0.000 1.026 76 Y CA -1.032 56.991 58.100 -0.127 0.000 1.037 76 Y CB 2.249 40.655 38.460 -0.090 0.000 1.245 76 Y HN 0.100 nan 8.280 nan 0.000 0.443 77 V N 2.683 122.035 119.914 -0.937 0.000 3.078 77 V HA 0.619 4.636 4.120 -0.170 0.000 0.344 77 V C 0.712 176.258 176.094 -0.914 0.000 1.409 77 V CA 0.263 61.953 62.300 -1.018 0.000 1.146 77 V CB -0.055 30.828 31.823 -1.566 0.000 1.126 77 V HN 0.891 nan 8.190 nan 0.000 0.513 78 G N 0.350 108.464 108.800 -1.143 0.000 2.653 78 G HA2 0.443 4.301 3.960 -0.170 0.000 0.265 78 G HA3 0.443 4.301 3.960 -0.170 0.000 0.265 78 G C 0.203 175.004 174.900 -0.165 0.000 1.237 78 G CA 0.063 44.854 45.100 -0.515 0.000 0.946 78 G HN 0.614 nan 8.290 nan 0.000 0.522 79 E N -1.131 119.057 120.200 -0.019 0.000 2.360 79 E HA -0.184 4.064 4.350 -0.170 0.000 0.238 79 E C -0.095 176.509 176.600 0.006 0.000 1.186 79 E CA 1.110 57.523 56.400 0.022 0.000 0.719 79 E CB -1.150 28.585 29.700 0.058 0.000 1.236 79 E HN 0.460 nan 8.360 nan 0.000 0.386 80 N N -1.346 117.359 118.700 0.009 0.000 2.827 80 N HA 0.386 5.024 4.740 -0.170 0.000 0.240 80 N C 0.488 176.067 175.510 0.116 0.000 1.352 80 N CA 0.515 53.595 53.050 0.051 0.000 0.760 80 N CB 0.521 39.020 38.487 0.019 0.000 1.426 80 N HN 0.072 nan 8.380 nan 0.000 0.561 81 A N 1.821 124.693 122.820 0.086 0.000 1.892 81 A HA -0.197 4.021 4.320 -0.170 0.000 0.218 81 A C 1.820 179.459 177.584 0.093 0.000 1.188 81 A CA 1.925 54.011 52.037 0.081 0.000 0.631 81 A CB -0.338 18.691 19.000 0.050 0.000 0.822 81 A HN 0.648 nan 8.150 nan 0.000 0.447 82 E N -0.736 119.519 120.200 0.090 0.000 2.085 82 E HA -0.200 4.048 4.350 -0.170 0.000 0.194 82 E C 1.625 178.278 176.600 0.090 0.000 0.994 82 E CA 1.636 58.080 56.400 0.074 0.000 0.801 82 E CB -0.505 29.236 29.700 0.068 0.000 0.743 82 E HN 0.598 nan 8.360 nan 0.000 0.453 83 F N 1.289 121.243 119.950 0.007 0.000 2.102 83 F HA -0.118 4.307 4.527 -0.169 0.000 0.298 83 F C 2.243 178.079 175.800 0.061 0.000 1.105 83 F CA 2.173 60.178 58.000 0.008 0.000 1.239 83 F CB -0.453 38.525 39.000 -0.036 0.000 0.991 83 F HN 0.144 nan 8.300 nan 0.000 0.474 84 E N 0.260 120.633 120.200 0.288 0.000 2.058 84 E HA -0.285 3.963 4.350 -0.170 0.000 0.194 84 E C 2.578 179.196 176.600 0.030 0.000 0.997 84 E CA 1.359 57.883 56.400 0.207 0.000 0.801 84 E CB -0.376 29.435 29.700 0.185 0.000 0.746 84 E HN 0.384 nan 8.360 nan 0.000 0.450 85 R N 0.198 120.703 120.500 0.007 0.000 2.070 85 R HA -0.190 4.048 4.340 -0.170 0.000 0.233 85 R C 2.428 178.693 176.300 -0.058 0.000 1.137 85 R CA 2.063 58.145 56.100 -0.030 0.000 0.945 85 R CB -0.185 30.106 30.300 -0.014 0.000 0.845 85 R HN 0.348 nan 8.270 nan 0.000 0.430 86 Q N -0.933 118.821 119.800 -0.076 0.000 2.050 86 Q HA -0.225 4.013 4.340 -0.170 0.000 0.202 86 Q C 1.967 177.924 176.000 -0.072 0.000 0.980 86 Q CA 1.779 57.530 55.803 -0.088 0.000 0.840 86 Q CB -0.302 28.367 28.738 -0.116 0.000 0.898 86 Q HN 0.371 nan 8.270 nan 0.000 0.424 87 Y N 1.226 121.319 120.300 -0.344 0.000 2.145 87 Y HA -0.190 4.259 4.550 -0.169 0.000 0.286 87 Y C 1.733 177.602 175.900 -0.051 0.000 1.145 87 Y CA 1.342 59.274 58.100 -0.280 0.000 1.148 87 Y CB -0.332 37.815 38.460 -0.521 0.000 0.981 87 Y HN 0.027 nan 8.280 nan 0.000 0.507 88 L N -0.572 120.535 121.223 -0.194 0.000 2.291 88 L HA -0.048 4.190 4.340 -0.170 0.000 0.214 88 L C 2.466 179.198 176.870 -0.230 0.000 1.120 88 L CA 0.872 55.471 54.840 -0.400 0.000 0.799 88 L CB -0.734 41.108 42.059 -0.361 0.000 0.925 88 L HN 0.270 nan 8.230 nan 0.000 0.446 89 A N -0.440 122.312 122.820 -0.115 0.000 2.169 89 A HA 0.268 4.486 4.320 -0.170 0.000 0.212 89 A C 1.805 179.372 177.584 -0.028 0.000 1.153 89 A CA 0.839 52.834 52.037 -0.070 0.000 0.756 89 A CB -0.257 18.711 19.000 -0.053 0.000 0.813 89 A HN 0.494 nan 8.150 nan 0.000 0.471 90 G N -0.767 108.035 108.800 0.003 0.000 2.157 90 G HA2 -0.248 3.610 3.960 -0.170 0.000 0.239 90 G HA3 -0.248 3.610 3.960 -0.170 0.000 0.239 90 G C 0.450 175.361 174.900 0.019 0.000 0.982 90 G CA 0.525 45.646 45.100 0.035 0.000 0.650 90 G HN 0.576 nan 8.290 nan 0.000 0.527 91 E N -1.125 119.076 120.200 0.002 0.000 2.478 91 E HA 0.323 4.571 4.350 -0.170 0.000 0.194 91 E C 0.419 177.010 176.600 -0.014 0.000 1.045 91 E CA 0.293 56.687 56.400 -0.010 0.000 0.868 91 E CB 0.501 30.188 29.700 -0.023 0.000 0.885 91 E HN 0.429 nan 8.360 nan 0.000 0.505 92 L N 1.211 122.433 121.223 -0.002 0.000 2.476 92 L HA 0.273 4.511 4.340 -0.170 0.000 0.269 92 L C -1.204 175.690 176.870 0.040 0.000 0.965 92 L CA -0.495 54.330 54.840 -0.025 0.000 0.845 92 L CB 1.882 43.855 42.059 -0.144 0.000 1.259 92 L HN -0.231 nan 8.230 nan 0.000 0.403 93 E N 3.634 123.847 120.200 0.021 0.000 2.313 93 E HA 0.571 4.819 4.350 -0.170 0.000 0.276 93 E C -1.180 175.421 176.600 0.002 0.000 1.031 93 E CA -0.422 56.005 56.400 0.044 0.000 0.857 93 E CB 1.794 31.507 29.700 0.021 0.000 1.040 93 E HN 0.427 nan 8.360 nan 0.000 0.408 94 V N 3.103 123.023 119.914 0.011 0.000 2.668 94 V HA 0.170 4.188 4.120 -0.170 0.000 0.304 94 V C -0.672 175.413 176.094 -0.015 0.000 1.071 94 V CA -0.813 61.435 62.300 -0.087 0.000 0.894 94 V CB 1.924 33.476 31.823 -0.453 0.000 1.008 94 V HN 0.661 nan 8.190 nan 0.000 0.425 95 E N 4.725 124.917 120.200 -0.013 0.000 2.063 95 E HA 0.435 4.683 4.350 -0.170 0.000 0.265 95 E C -0.925 175.673 176.600 -0.002 0.000 0.919 95 E CA -0.467 55.937 56.400 0.006 0.000 0.756 95 E CB 1.516 31.215 29.700 -0.001 0.000 1.120 95 E HN 0.544 nan 8.360 nan 0.000 0.414 96 L N 3.468 124.711 121.223 0.032 0.000 2.456 96 L HA 0.148 4.385 4.340 -0.170 0.000 0.277 96 L C 0.068 176.925 176.870 -0.021 0.000 1.124 96 L CA 0.308 55.166 54.840 0.030 0.000 0.880 96 L CB -0.063 42.084 42.059 0.146 0.000 1.192 96 L HN 0.384 nan 8.230 nan 0.000 0.463 97 T N 3.926 118.450 114.554 -0.050 0.000 2.824 97 T HA 0.357 4.605 4.350 -0.170 0.000 0.282 97 T C -2.482 172.162 174.700 -0.093 0.000 0.993 97 T CA -1.687 60.372 62.100 -0.069 0.000 0.967 97 T CB 1.860 70.701 68.868 -0.046 0.000 0.960 97 T HN 0.230 nan 8.240 nan 0.000 0.441 98 P HA 0.042 nan 4.420 nan 0.000 0.261 98 P C 0.887 178.088 177.300 -0.165 0.000 1.183 98 P CA 0.105 63.107 63.100 -0.163 0.000 0.761 98 P CB 0.552 32.149 31.700 -0.170 0.000 0.785 99 Q N 3.395 123.091 119.800 -0.173 0.000 2.096 99 Q HA -0.220 4.018 4.340 -0.170 0.000 0.208 99 Q C 2.065 177.752 176.000 -0.521 0.000 0.993 99 Q CA 2.457 58.173 55.803 -0.144 0.000 0.862 99 Q CB -0.793 27.977 28.738 0.055 0.000 0.915 99 Q HN 0.674 nan 8.270 nan 0.000 0.416 100 G N -0.914 107.106 108.800 -1.300 0.000 2.408 100 G HA2 -0.219 3.639 3.960 -0.170 0.000 0.217 100 G HA3 -0.219 3.639 3.960 -0.170 0.000 0.217 100 G C 1.325 176.054 174.900 -0.285 0.000 1.150 100 G CA 1.190 45.546 45.100 -1.239 0.000 0.776 100 G HN 0.377 nan 8.290 nan 0.000 0.542 101 T N 1.044 115.507 114.554 -0.153 0.000 2.777 101 T HA -0.096 4.152 4.350 -0.170 0.000 0.266 101 T C 2.240 177.003 174.700 0.105 0.000 1.040 101 T CA 1.099 63.232 62.100 0.056 0.000 1.141 101 T CB -0.208 68.674 68.868 0.023 0.000 0.868 101 T HN 0.140 nan 8.240 nan 0.000 0.444 102 L N 1.570 122.828 121.223 0.058 0.000 2.012 102 L HA 0.002 4.240 4.340 -0.170 0.000 0.210 102 L C 2.577 179.593 176.870 0.244 0.000 1.073 102 L CA 2.032 56.951 54.840 0.132 0.000 0.748 102 L CB -1.045 41.078 42.059 0.107 0.000 0.891 102 L HN 0.218 nan 8.230 nan 0.000 0.431 103 A N -0.901 122.085 122.820 0.276 0.000 1.877 103 A HA -0.229 3.989 4.320 -0.170 0.000 0.216 103 A C 2.268 179.876 177.584 0.041 0.000 1.186 103 A CA 1.673 53.807 52.037 0.162 0.000 0.620 103 A CB -0.770 18.180 19.000 -0.084 0.000 0.822 103 A HN 0.520 nan 8.150 nan 0.000 0.443 104 E N 0.130 120.334 120.200 0.007 0.000 2.110 104 E HA -0.133 4.115 4.350 -0.170 0.000 0.193 104 E C 2.131 178.661 176.600 -0.117 0.000 0.988 104 E CA 1.314 57.625 56.400 -0.149 0.000 0.804 104 E CB -0.240 29.295 29.700 -0.275 0.000 0.745 104 E HN 0.598 nan 8.360 nan 0.000 0.458 105 R N -0.342 120.247 120.500 0.149 0.000 2.092 105 R HA -0.008 4.230 4.340 -0.170 0.000 0.231 105 R C 2.449 178.814 176.300 0.108 0.000 1.119 105 R CA 1.392 57.636 56.100 0.239 0.000 0.970 105 R CB -0.307 30.136 30.300 0.239 0.000 0.864 105 R HN 0.267 nan 8.270 nan 0.000 0.440 106 I N 0.317 120.939 120.570 0.087 0.000 2.202 106 I HA -0.267 3.801 4.170 -0.170 0.000 0.242 106 I C 2.805 178.927 176.117 0.007 0.000 1.091 106 I CA 0.945 62.283 61.300 0.063 0.000 1.368 106 I CB -0.279 37.787 38.000 0.110 0.000 1.058 106 I HN 0.106 nan 8.210 nan 0.000 0.410 107 R N 1.581 122.061 120.500 -0.032 0.000 2.094 107 R HA -0.218 4.020 4.340 -0.170 0.000 0.239 107 R C 2.259 178.511 176.300 -0.080 0.000 1.137 107 R CA 2.207 58.256 56.100 -0.085 0.000 0.943 107 R CB -0.660 29.560 30.300 -0.133 0.000 0.850 107 R HN 0.389 nan 8.270 nan 0.000 0.433 108 A N -0.030 122.733 122.820 -0.095 0.000 1.940 108 A HA -0.104 4.114 4.320 -0.170 0.000 0.219 108 A C 2.421 180.010 177.584 0.008 0.000 1.176 108 A CA 1.913 53.917 52.037 -0.054 0.000 0.631 108 A CB -1.190 17.808 19.000 -0.004 0.000 0.814 108 A HN 0.564 nan 8.150 nan 0.000 0.446 109 G N -0.748 108.067 108.800 0.025 0.000 2.442 109 G HA2 -0.003 3.855 3.960 -0.170 0.000 0.219 109 G HA3 -0.003 3.855 3.960 -0.170 0.000 0.219 109 G C 1.392 176.308 174.900 0.026 0.000 1.141 109 G CA 1.253 46.373 45.100 0.033 0.000 0.763 109 G HN 0.759 nan 8.290 nan 0.000 0.554 110 G N 0.006 108.812 108.800 0.008 0.000 2.683 110 G HA2 0.302 4.160 3.960 -0.170 0.000 0.213 110 G HA3 0.302 4.160 3.960 -0.170 0.000 0.213 110 G C 1.450 176.380 174.900 0.050 0.000 1.142 110 G CA 1.010 46.124 45.100 0.023 0.000 0.793 110 G HN 0.617 nan 8.290 nan 0.000 0.534 111 A N -0.131 122.703 122.820 0.022 0.000 2.379 111 A HA 0.511 4.729 4.320 -0.170 0.000 0.236 111 A C 1.830 179.431 177.584 0.027 0.000 1.272 111 A CA 0.963 53.016 52.037 0.026 0.000 0.886 111 A CB -0.421 18.574 19.000 -0.009 0.000 0.962 111 A HN 1.385 nan 8.150 nan 0.000 0.504 112 G N -1.055 107.765 108.800 0.033 0.000 2.179 112 G HA2 -0.196 3.662 3.960 -0.170 0.000 0.257 112 G HA3 -0.196 3.662 3.960 -0.170 0.000 0.257 112 G C 0.069 174.986 174.900 0.028 0.000 1.010 112 G CA 0.348 45.466 45.100 0.031 0.000 0.736 112 G HN 0.839 nan 8.290 nan 0.000 0.513 113 V N 1.927 121.859 119.914 0.030 0.000 2.318 113 V HA 0.301 4.319 4.120 -0.170 0.000 0.271 113 V C 0.030 176.163 176.094 0.065 0.000 1.030 113 V CA -0.691 61.634 62.300 0.042 0.000 0.844 113 V CB 1.543 33.385 31.823 0.032 0.000 1.015 113 V HN 0.199 nan 8.190 nan 0.000 0.460 114 P HA 0.019 nan 4.420 nan 0.000 0.218 114 P C 0.325 177.657 177.300 0.054 0.000 1.149 114 P CA 1.080 64.207 63.100 0.046 0.000 0.817 114 P CB 0.791 32.507 31.700 0.026 0.000 0.785 115 A N -1.130 121.729 122.820 0.065 0.000 2.608 115 A HA 0.656 4.874 4.320 -0.170 0.000 0.292 115 A C -1.435 176.197 177.584 0.081 0.000 1.066 115 A CA -0.649 51.397 52.037 0.014 0.000 0.676 115 A CB 0.655 19.576 19.000 -0.131 0.000 1.277 115 A HN 0.124 nan 8.150 nan 0.000 0.413 116 F N -1.813 118.025 119.950 -0.187 0.000 2.711 116 F HA 0.831 5.258 4.527 -0.166 0.000 0.313 116 F C -1.756 173.885 175.800 -0.265 0.000 1.141 116 F CA -1.481 56.415 58.000 -0.174 0.000 0.941 116 F CB 0.664 39.618 39.000 -0.077 0.000 1.349 116 F HN 0.499 nan 8.300 nan 0.000 0.464 117 Y N 0.173 120.462 120.300 -0.018 0.000 2.387 117 Y HA 0.665 5.112 4.550 -0.172 0.000 0.330 117 Y C 0.419 176.397 175.900 0.130 0.000 1.133 117 Y CA -0.467 57.604 58.100 -0.049 0.000 1.152 117 Y CB 2.050 40.469 38.460 -0.070 0.000 1.215 117 Y HN 0.909 nan 8.280 nan 0.000 0.466 118 T N -0.311 114.474 114.554 0.384 0.000 2.894 118 T HA 0.280 4.528 4.350 -0.170 0.000 0.309 118 T C 0.410 175.403 174.700 0.488 0.000 1.208 118 T CA -0.143 62.237 62.100 0.466 0.000 1.016 118 T CB 0.953 70.028 68.868 0.345 0.000 1.192 118 T HN 0.651 nan 8.240 nan 0.000 0.491 119 S N 1.421 117.349 115.700 0.381 0.000 2.503 119 S HA 0.150 4.518 4.470 -0.170 0.000 0.217 119 S C 0.841 175.516 174.600 0.125 0.000 0.999 119 S CA 0.043 58.284 58.200 0.068 0.000 0.914 119 S CB -0.320 62.762 63.200 -0.196 0.000 0.782 119 S HN 0.735 nan 8.310 nan 0.000 0.520 120 T N 2.546 117.183 114.554 0.138 0.000 2.871 120 T HA 0.454 4.702 4.350 -0.170 0.000 0.296 120 T C 1.370 176.106 174.700 0.060 0.000 0.998 120 T CA 0.963 63.113 62.100 0.083 0.000 1.162 120 T CB 0.333 69.238 68.868 0.062 0.000 0.947 120 T HN 0.922 nan 8.240 nan 0.000 0.536 121 G N 2.657 111.467 108.800 0.017 0.000 2.217 121 G HA2 -0.281 3.577 3.960 -0.170 0.000 0.246 121 G HA3 -0.281 3.577 3.960 -0.170 0.000 0.246 121 G C 0.055 174.971 174.900 0.027 0.000 0.990 121 G CA -0.011 45.077 45.100 -0.020 0.000 0.627 121 G HN 0.826 nan 8.290 nan 0.000 0.522 122 Y N 1.675 121.966 120.300 -0.014 0.000 2.632 122 Y HA 0.363 4.810 4.550 -0.170 0.000 0.329 122 Y C 1.426 177.316 175.900 -0.017 0.000 1.174 122 Y CA 1.006 59.101 58.100 -0.008 0.000 1.469 122 Y CB 0.571 39.016 38.460 -0.025 0.000 1.242 122 Y HN 1.475 nan 8.280 nan 0.000 0.540 123 G N 3.295 111.618 108.800 -0.795 0.000 2.141 123 G HA2 -0.236 3.622 3.960 -0.170 0.000 0.242 123 G HA3 -0.236 3.622 3.960 -0.170 0.000 0.242 123 G C 0.123 174.891 174.900 -0.221 0.000 0.982 123 G CA 0.449 45.194 45.100 -0.592 0.000 0.662 123 G HN 1.201 nan 8.290 nan 0.000 0.527 124 T N -3.231 111.244 114.554 -0.131 0.000 2.724 124 T HA 0.704 4.952 4.350 -0.170 0.000 0.274 124 T C 1.511 176.232 174.700 0.035 0.000 0.984 124 T CA -0.170 61.931 62.100 0.001 0.000 1.024 124 T CB 1.078 69.942 68.868 -0.006 0.000 1.320 124 T HN 0.253 nan 8.240 nan 0.000 0.555 125 L N 0.716 122.024 121.223 0.143 0.000 2.275 125 L HA -0.021 4.217 4.340 -0.170 0.000 0.215 125 L C 2.741 179.653 176.870 0.070 0.000 1.119 125 L CA 0.567 55.493 54.840 0.145 0.000 0.790 125 L CB -0.649 41.591 42.059 0.300 0.000 0.919 125 L HN 0.528 nan 8.230 nan 0.000 0.443 126 V N -0.344 119.578 119.914 0.012 0.000 2.295 126 V HA -0.291 3.727 4.120 -0.170 0.000 0.246 126 V C 2.477 178.573 176.094 0.003 0.000 1.049 126 V CA 1.942 64.231 62.300 -0.019 0.000 1.024 126 V CB -0.502 31.278 31.823 -0.071 0.000 0.648 126 V HN 0.531 nan 8.190 nan 0.000 0.447 127 Q N 0.245 120.048 119.800 0.006 0.000 2.062 127 Q HA -0.172 4.066 4.340 -0.170 0.000 0.196 127 Q C 2.113 178.125 176.000 0.021 0.000 0.967 127 Q CA 1.755 57.575 55.803 0.029 0.000 0.832 127 Q CB -0.028 28.731 28.738 0.035 0.000 0.899 127 Q HN 0.762 nan 8.270 nan 0.000 0.442 128 E N -0.142 120.059 120.200 0.002 0.000 2.285 128 E HA 0.134 4.382 4.350 -0.170 0.000 0.194 128 E C 0.789 177.400 176.600 0.019 0.000 0.997 128 E CA 0.370 56.774 56.400 0.005 0.000 0.845 128 E CB 0.038 29.733 29.700 -0.008 0.000 0.782 128 E HN 0.508 nan 8.360 nan 0.000 0.491 129 G N -0.548 108.268 108.800 0.027 0.000 2.757 129 G HA2 -0.030 3.828 3.960 -0.170 0.000 0.638 129 G HA3 -0.030 3.828 3.960 -0.170 0.000 0.638 129 G C 0.607 175.529 174.900 0.037 0.000 1.344 129 G CA -0.483 44.634 45.100 0.029 0.000 0.855 129 G HN 0.664 nan 8.290 nan 0.000 0.537 130 G N -1.890 106.928 108.800 0.030 0.000 2.195 130 G HA2 0.096 3.954 3.960 -0.170 0.000 0.224 130 G HA3 0.096 3.954 3.960 -0.170 0.000 0.224 130 G C 0.878 175.801 174.900 0.039 0.000 0.990 130 G CA 1.469 46.585 45.100 0.026 0.000 0.639 130 G HN 2.330 nan 8.290 nan 0.000 0.514 131 S N 2.985 118.729 115.700 0.074 0.000 2.510 131 S HA 0.506 4.874 4.470 -0.170 0.000 0.279 131 S C -1.708 172.921 174.600 0.048 0.000 1.284 131 S CA -0.522 57.748 58.200 0.117 0.000 1.059 131 S CB 0.859 64.165 63.200 0.177 0.000 0.901 131 S HN 0.329 nan 8.310 nan 0.000 0.491 132 P HA 0.098 nan 4.420 nan 0.000 0.265 132 P C 0.267 177.557 177.300 -0.016 0.000 1.222 132 P CA 0.161 63.165 63.100 -0.161 0.000 0.767 132 P CB 0.380 31.833 31.700 -0.410 0.000 0.801 133 I N 2.366 122.910 120.570 -0.043 0.000 3.039 133 I HA 0.119 4.187 4.170 -0.170 0.000 0.270 133 I C 1.283 177.453 176.117 0.089 0.000 1.150 133 I CA 0.750 62.086 61.300 0.059 0.000 1.448 133 I CB 0.175 38.186 38.000 0.018 0.000 1.197 133 I HN 0.302 nan 8.210 nan 0.000 0.450 134 K N 0.319 120.679 120.400 -0.066 0.000 2.482 134 K HA 0.387 4.604 4.320 -0.170 0.000 0.251 134 K C -1.792 174.693 176.600 -0.192 0.000 0.936 134 K CA -0.526 55.732 56.287 -0.048 0.000 0.791 134 K CB 1.943 34.439 32.500 -0.007 0.000 1.213 134 K HN -0.221 nan 8.250 nan 0.000 0.428 135 Y N 1.354 121.602 120.300 -0.087 0.000 2.419 135 Y HA 0.334 4.782 4.550 -0.170 0.000 0.328 135 Y C 0.739 176.589 175.900 -0.083 0.000 1.162 135 Y CA -0.507 57.519 58.100 -0.123 0.000 1.174 135 Y CB 1.361 39.688 38.460 -0.223 0.000 1.228 135 Y HN 0.562 nan 8.280 nan 0.000 0.473 136 N N 1.050 119.820 118.700 0.117 0.000 2.447 136 N HA 0.176 4.814 4.740 -0.170 0.000 0.271 136 N C 0.674 176.200 175.510 0.027 0.000 1.226 136 N CA -0.366 52.713 53.050 0.048 0.000 0.980 136 N CB 0.946 39.450 38.487 0.028 0.000 1.206 136 N HN 0.591 nan 8.380 nan 0.000 0.558 137 K N 0.381 120.782 120.400 0.002 0.000 2.063 137 K HA -0.155 4.063 4.320 -0.170 0.000 0.208 137 K C 1.103 177.686 176.600 -0.029 0.000 1.048 137 K CA 1.530 57.806 56.287 -0.018 0.000 0.928 137 K CB -0.076 32.414 32.500 -0.017 0.000 0.713 137 K HN 0.602 nan 8.250 nan 0.000 0.442 138 D N -0.780 119.610 120.400 -0.017 0.000 2.264 138 D HA -0.107 4.431 4.640 -0.170 0.000 0.208 138 D C 1.356 177.636 176.300 -0.032 0.000 0.966 138 D CA 1.515 55.502 54.000 -0.023 0.000 0.864 138 D CB 0.151 40.943 40.800 -0.013 0.000 0.933 138 D HN 0.404 nan 8.370 nan 0.000 0.499 139 G N 0.222 109.010 108.800 -0.020 0.000 2.296 139 G HA2 -0.228 3.630 3.960 -0.170 0.000 0.188 139 G HA3 -0.228 3.630 3.960 -0.170 0.000 0.188 139 G C 0.439 175.387 174.900 0.081 0.000 1.000 139 G CA 0.303 45.382 45.100 -0.035 0.000 0.672 139 G HN 0.712 nan 8.290 nan 0.000 0.483 140 S N 0.113 115.857 115.700 0.073 0.000 2.617 140 S HA 0.669 5.037 4.470 -0.170 0.000 0.259 140 S C 0.481 175.147 174.600 0.109 0.000 1.301 140 S CA -0.410 57.836 58.200 0.077 0.000 0.984 140 S CB 1.244 64.461 63.200 0.029 0.000 0.954 140 S HN 0.517 nan 8.310 nan 0.000 0.572 141 I N 1.405 121.988 120.570 0.020 0.000 2.342 141 I HA 0.323 4.391 4.170 -0.170 0.000 0.291 141 I C 1.079 177.154 176.117 -0.070 0.000 1.010 141 I CA -0.505 60.736 61.300 -0.098 0.000 1.308 141 I CB 1.324 39.238 38.000 -0.144 0.000 1.400 141 I HN 0.913 nan 8.210 nan 0.000 0.488 142 A N 7.612 130.382 122.820 -0.083 0.000 1.956 142 A HA 0.374 4.592 4.320 -0.170 0.000 0.212 142 A C 0.824 178.377 177.584 -0.052 0.000 1.188 142 A CA 0.791 52.800 52.037 -0.046 0.000 0.675 142 A CB 0.248 19.233 19.000 -0.025 0.000 0.845 142 A HN 0.617 nan 8.150 nan 0.000 0.455 143 I N -0.364 120.159 120.570 -0.080 0.000 2.512 143 I HA 0.555 4.623 4.170 -0.170 0.000 0.287 143 I C -0.363 175.711 176.117 -0.072 0.000 1.069 143 I CA -0.581 60.685 61.300 -0.057 0.000 1.056 143 I CB 2.043 40.023 38.000 -0.034 0.000 1.229 143 I HN 0.157 nan 8.210 nan 0.000 0.429 144 A N 3.992 126.784 122.820 -0.047 0.000 2.356 144 A HA 0.801 5.019 4.320 -0.170 0.000 0.323 144 A C 0.033 177.611 177.584 -0.010 0.000 1.119 144 A CA -0.572 51.444 52.037 -0.036 0.000 0.790 144 A CB 1.448 20.430 19.000 -0.031 0.000 1.273 144 A HN 0.750 nan 8.150 nan 0.000 0.452 145 S N 1.574 117.278 115.700 0.007 0.000 2.576 145 S HA 0.376 4.744 4.470 -0.170 0.000 0.276 145 S C -0.144 174.463 174.600 0.011 0.000 1.339 145 S CA -0.462 57.746 58.200 0.013 0.000 1.039 145 S CB 0.418 63.634 63.200 0.027 0.000 0.902 145 S HN 0.536 nan 8.310 nan 0.000 0.516 146 K N 2.261 122.665 120.400 0.007 0.000 2.098 146 K HA 0.490 4.708 4.320 -0.170 0.000 0.261 146 K C -2.326 174.281 176.600 0.011 0.000 0.987 146 K CA -2.397 53.894 56.287 0.008 0.000 0.916 146 K CB 0.173 32.676 32.500 0.004 0.000 1.039 146 K HN 0.535 nan 8.250 nan 0.000 0.455 147 P HA 0.113 nan 4.420 nan 0.000 0.270 147 P C -0.379 176.935 177.300 0.024 0.000 1.223 147 P CA -0.149 62.965 63.100 0.022 0.000 0.785 147 P CB 0.745 32.460 31.700 0.024 0.000 0.923 148 R N 1.049 121.570 120.500 0.035 0.000 2.643 148 R HA 0.345 4.583 4.340 -0.170 0.000 0.272 148 R C 0.307 176.650 176.300 0.073 0.000 0.995 148 R CA -0.862 55.261 56.100 0.038 0.000 1.032 148 R CB 0.914 31.235 30.300 0.036 0.000 1.126 148 R HN 0.540 nan 8.270 nan 0.000 0.505 149 E N 0.866 121.110 120.200 0.073 0.000 2.338 149 E HA 0.183 4.431 4.350 -0.170 0.000 0.272 149 E C -0.528 176.187 176.600 0.193 0.000 1.029 149 E CA -0.257 56.212 56.400 0.116 0.000 0.872 149 E CB 1.203 30.968 29.700 0.109 0.000 1.015 149 E HN 0.112 nan 8.360 nan 0.000 0.417 150 V N 3.737 123.768 119.914 0.194 0.000 2.459 150 V HA 0.470 4.488 4.120 -0.170 0.000 0.295 150 V C -0.048 176.123 176.094 0.129 0.000 1.029 150 V CA -0.662 61.775 62.300 0.229 0.000 0.874 150 V CB 1.514 33.506 31.823 0.280 0.000 0.985 150 V HN 0.604 nan 8.190 nan 0.000 0.438 151 R N 2.538 123.074 120.500 0.061 0.000 2.673 151 R HA 0.497 4.735 4.340 -0.170 0.000 0.281 151 R C -0.826 175.214 176.300 -0.433 0.000 0.991 151 R CA -0.587 55.358 56.100 -0.260 0.000 0.896 151 R CB 2.177 32.205 30.300 -0.454 0.000 1.201 151 R HN 0.849 nan 8.270 nan 0.000 0.457 152 E N 3.067 122.875 120.200 -0.653 0.000 2.266 152 E HA 0.343 4.591 4.350 -0.170 0.000 0.277 152 E C -1.498 174.626 176.600 -0.792 0.000 1.018 152 E CA -0.459 55.576 56.400 -0.607 0.000 0.840 152 E CB 0.801 30.159 29.700 -0.570 0.000 1.082 152 E HN 0.362 nan 8.360 nan 0.000 0.395 153 F N 2.157 122.084 119.950 -0.039 0.000 2.607 153 F HA 0.235 4.662 4.527 -0.167 0.000 0.322 153 F C 0.103 175.928 175.800 0.041 0.000 1.176 153 F CA -0.792 57.164 58.000 -0.073 0.000 0.977 153 F CB 1.297 40.125 39.000 -0.287 0.000 1.242 153 F HN 0.653 nan 8.300 nan 0.000 0.465 154 N N 1.475 120.265 118.700 0.150 0.000 2.714 154 N HA -0.220 4.417 4.740 -0.170 0.000 0.250 154 N C 1.041 176.596 175.510 0.075 0.000 1.117 154 N CA 0.569 53.680 53.050 0.102 0.000 0.719 154 N CB -0.835 37.725 38.487 0.122 0.000 1.081 154 N HN 1.260 nan 8.380 nan 0.000 0.557 155 G N -0.346 108.470 108.800 0.026 0.000 2.176 155 G HA2 -0.379 3.479 3.960 -0.170 0.000 0.253 155 G HA3 -0.379 3.479 3.960 -0.170 0.000 0.253 155 G C -0.160 174.738 174.900 -0.002 0.000 0.979 155 G CA 0.793 45.892 45.100 -0.000 0.000 0.641 155 G HN 0.630 nan 8.290 nan 0.000 0.530 156 Q N -0.260 119.552 119.800 0.019 0.000 2.297 156 Q HA 0.650 4.888 4.340 -0.170 0.000 0.268 156 Q C -0.743 175.075 176.000 -0.303 0.000 1.045 156 Q CA -0.908 54.836 55.803 -0.098 0.000 0.861 156 Q CB 1.010 29.660 28.738 -0.147 0.000 1.344 156 Q HN 0.474 nan 8.270 nan 0.000 0.452 157 H N 1.092 119.764 119.070 -0.664 0.000 2.467 157 H HA 0.453 4.907 4.556 -0.171 0.000 0.326 157 H C -1.258 173.472 175.328 -0.997 0.000 1.094 157 H CA 0.132 55.695 56.048 -0.807 0.000 1.253 157 H CB 0.623 29.545 29.762 -1.400 0.000 1.439 157 H HN 0.372 nan 8.280 nan 0.000 0.479 158 F N 1.931 121.798 119.950 -0.138 0.000 2.603 158 F HA 0.459 4.882 4.527 -0.172 0.000 0.317 158 F C 0.000 175.933 175.800 0.220 0.000 1.066 158 F CA -1.208 56.845 58.000 0.087 0.000 0.941 158 F CB 1.388 40.524 39.000 0.226 0.000 1.291 158 F HN 0.358 nan 8.300 nan 0.000 0.472 159 I N 0.425 121.264 120.570 0.447 0.000 2.693 159 I HA 0.674 4.742 4.170 -0.170 0.000 0.303 159 I C -1.342 174.886 176.117 0.185 0.000 1.025 159 I CA -1.232 60.260 61.300 0.320 0.000 1.086 159 I CB 1.988 40.109 38.000 0.201 0.000 1.268 159 I HN 0.444 nan 8.210 nan 0.000 0.440 160 L N 4.097 125.320 121.223 -0.000 0.000 2.290 160 L HA 0.432 4.670 4.340 -0.170 0.000 0.284 160 L C -0.360 176.288 176.870 -0.370 0.000 1.078 160 L CA 0.637 55.228 54.840 -0.415 0.000 0.815 160 L CB 0.320 42.162 42.059 -0.361 0.000 1.162 160 L HN 0.581 nan 8.230 nan 0.000 0.435 161 E N 4.564 124.394 120.200 -0.617 0.000 2.222 161 E HA 0.360 4.608 4.350 -0.170 0.000 0.267 161 E C -1.024 175.296 176.600 -0.467 0.000 0.884 161 E CA -0.540 55.530 56.400 -0.550 0.000 0.764 161 E CB 1.817 31.072 29.700 -0.741 0.000 1.169 161 E HN 0.603 nan 8.360 nan 0.000 0.413 162 E N 0.825 120.906 120.200 -0.198 0.000 2.242 162 E HA 0.520 4.768 4.350 -0.170 0.000 0.275 162 E C -0.310 176.318 176.600 0.047 0.000 1.002 162 E CA -0.753 55.605 56.400 -0.071 0.000 0.841 162 E CB 1.667 31.338 29.700 -0.048 0.000 1.109 162 E HN 0.524 nan 8.360 nan 0.000 0.394 163 A N 2.845 125.724 122.820 0.098 0.000 2.448 163 A HA 0.217 4.435 4.320 -0.170 0.000 0.239 163 A C -0.055 177.574 177.584 0.075 0.000 1.080 163 A CA 0.193 52.304 52.037 0.123 0.000 0.779 163 A CB 0.148 19.205 19.000 0.095 0.000 1.026 163 A HN 0.570 nan 8.150 nan 0.000 0.499 164 I N 0.571 121.185 120.570 0.073 0.000 2.436 164 I HA 0.470 4.538 4.170 -0.170 0.000 0.289 164 I C 0.195 176.339 176.117 0.044 0.000 1.010 164 I CA -0.255 61.077 61.300 0.053 0.000 1.098 164 I CB 1.779 39.813 38.000 0.056 0.000 1.266 164 I HN 0.781 nan 8.210 nan 0.000 0.434 165 R N 3.528 124.050 120.500 0.037 0.000 2.750 165 R HA 0.787 5.025 4.340 -0.170 0.000 0.281 165 R C -0.648 175.672 176.300 0.033 0.000 0.972 165 R CA -0.491 55.629 56.100 0.033 0.000 0.912 165 R CB 2.168 32.486 30.300 0.030 0.000 1.187 165 R HN 0.745 nan 8.270 nan 0.000 0.464 166 G N 0.477 109.296 108.800 0.031 0.000 2.537 166 G HA2 0.201 4.059 3.960 -0.170 0.000 0.308 166 G HA3 0.201 4.059 3.960 -0.170 0.000 0.308 166 G C -0.509 174.409 174.900 0.030 0.000 1.237 166 G CA -0.529 44.598 45.100 0.044 0.000 0.968 166 G HN 0.677 nan 8.290 nan 0.000 0.481 167 D N -0.624 119.818 120.400 0.070 0.000 2.183 167 D HA 0.069 4.607 4.640 -0.170 0.000 0.205 167 D C -0.129 176.063 176.300 -0.181 0.000 0.962 167 D CA 1.273 55.285 54.000 0.021 0.000 0.849 167 D CB 0.260 41.179 40.800 0.199 0.000 0.978 167 D HN 0.186 nan 8.370 nan 0.000 0.488 168 F N -0.406 119.558 119.950 0.024 0.000 2.613 168 F HA 0.574 4.999 4.527 -0.170 0.000 0.314 168 F C -0.525 175.278 175.800 0.004 0.000 1.075 168 F CA -1.237 56.773 58.000 0.016 0.000 0.945 168 F CB 2.055 41.057 39.000 0.004 0.000 1.310 168 F HN -0.294 nan 8.300 nan 0.000 0.467 169 A N 2.627 125.553 122.820 0.177 0.000 2.381 169 A HA 0.789 5.007 4.320 -0.170 0.000 0.299 169 A C -1.700 175.946 177.584 0.104 0.000 1.049 169 A CA -0.559 51.537 52.037 0.097 0.000 0.715 169 A CB 0.941 19.960 19.000 0.031 0.000 1.222 169 A HN 0.718 nan 8.150 nan 0.000 0.428 170 L N 3.428 124.700 121.223 0.082 0.000 2.262 170 L HA 0.525 4.762 4.340 -0.170 0.000 0.288 170 L C -0.765 176.148 176.870 0.072 0.000 1.035 170 L CA -0.711 54.168 54.840 0.066 0.000 0.820 170 L CB 1.209 43.288 42.059 0.034 0.000 1.204 170 L HN 0.432 nan 8.230 nan 0.000 0.424 171 V N 2.907 122.876 119.914 0.091 0.000 2.628 171 V HA 0.451 4.469 4.120 -0.170 0.000 0.306 171 V C -0.157 176.038 176.094 0.169 0.000 1.045 171 V CA -0.819 61.563 62.300 0.136 0.000 0.905 171 V CB 2.353 34.274 31.823 0.164 0.000 0.997 171 V HN 0.551 nan 8.190 nan 0.000 0.436 172 K N 3.350 123.878 120.400 0.213 0.000 2.274 172 K HA 0.852 5.070 4.320 -0.170 0.000 0.262 172 K C -0.625 176.169 176.600 0.323 0.000 0.961 172 K CA -0.038 56.387 56.287 0.229 0.000 0.833 172 K CB 1.386 34.006 32.500 0.201 0.000 1.102 172 K HN 0.903 nan 8.250 nan 0.000 0.436 173 A N 3.213 126.163 122.820 0.217 0.000 2.486 173 A HA 0.562 4.780 4.320 -0.170 0.000 0.289 173 A C -0.578 177.082 177.584 0.126 0.000 1.176 173 A CA -0.739 51.359 52.037 0.103 0.000 0.757 173 A CB 0.247 19.097 19.000 -0.252 0.000 1.337 173 A HN 0.911 nan 8.150 nan 0.000 0.423 174 W N 0.512 121.726 121.300 -0.143 0.000 2.633 174 W HA 0.342 4.899 4.660 -0.172 0.000 0.295 174 W C 0.044 176.524 176.519 -0.065 0.000 1.133 174 W CA 1.047 58.333 57.345 -0.099 0.000 1.490 174 W CB 0.112 29.530 29.460 -0.069 0.000 1.127 174 W HN 0.528 nan 8.180 nan 0.000 0.538 175 K N -0.211 120.140 120.400 -0.082 0.000 2.426 175 K HA 0.659 4.877 4.320 -0.170 0.000 0.251 175 K C -1.327 175.290 176.600 0.027 0.000 0.941 175 K CA -0.770 55.432 56.287 -0.142 0.000 0.808 175 K CB 2.225 34.580 32.500 -0.242 0.000 1.265 175 K HN -0.160 nan 8.250 nan 0.000 0.432 176 A N 1.793 124.665 122.820 0.086 0.000 2.422 176 A HA 0.470 4.688 4.320 -0.170 0.000 0.302 176 A C -1.374 176.312 177.584 0.170 0.000 1.041 176 A CA -0.867 51.262 52.037 0.153 0.000 0.708 176 A CB 0.906 19.967 19.000 0.102 0.000 1.257 176 A HN 0.818 nan 8.150 nan 0.000 0.414 177 D N 0.989 121.521 120.400 0.220 0.000 2.387 177 D HA 0.272 4.810 4.640 -0.170 0.000 0.251 177 D C 0.618 177.007 176.300 0.148 0.000 1.141 177 D CA -0.431 53.599 54.000 0.049 0.000 0.987 177 D CB 0.435 41.206 40.800 -0.047 0.000 1.116 177 D HN 0.467 nan 8.370 nan 0.000 0.491 178 Q N -0.574 119.248 119.800 0.036 0.000 2.561 178 Q HA -0.040 4.198 4.340 -0.170 0.000 0.217 178 Q C 1.353 177.432 176.000 0.133 0.000 0.980 178 Q CA 1.081 56.872 55.803 -0.020 0.000 0.927 178 Q CB -0.119 28.522 28.738 -0.162 0.000 0.980 178 Q HN 0.612 nan 8.270 nan 0.000 0.525 179 A N -0.781 122.153 122.820 0.191 0.000 2.115 179 A HA 0.369 4.586 4.320 -0.170 0.000 0.211 179 A C 1.573 179.318 177.584 0.268 0.000 1.169 179 A CA 0.849 53.005 52.037 0.198 0.000 0.787 179 A CB 0.294 19.362 19.000 0.114 0.000 0.858 179 A HN 0.397 nan 8.150 nan 0.000 0.474 180 G N -0.931 108.039 108.800 0.283 0.000 2.192 180 G HA2 -0.175 3.683 3.960 -0.170 0.000 0.193 180 G HA3 -0.175 3.683 3.960 -0.170 0.000 0.193 180 G C -0.169 174.797 174.900 0.111 0.000 0.999 180 G CA -0.086 45.101 45.100 0.146 0.000 0.659 180 G HN 0.370 nan 8.290 nan 0.000 0.503 181 N N 0.300 119.093 118.700 0.155 0.000 2.479 181 N HA 0.439 5.077 4.740 -0.170 0.000 0.257 181 N C 0.019 175.574 175.510 0.074 0.000 1.232 181 N CA 0.505 53.630 53.050 0.126 0.000 0.920 181 N CB 1.853 40.456 38.487 0.193 0.000 1.105 181 N HN 0.192 nan 8.380 nan 0.000 0.444 182 V N 0.356 120.209 119.914 -0.102 0.000 2.914 182 V HA 0.606 4.624 4.120 -0.170 0.000 0.314 182 V C 0.162 175.907 176.094 -0.582 0.000 1.084 182 V CA -0.710 61.417 62.300 -0.287 0.000 0.963 182 V CB 2.147 33.824 31.823 -0.244 0.000 1.025 182 V HN 0.907 nan 8.190 nan 0.000 0.432 183 T N -0.096 114.014 114.554 -0.740 0.000 2.883 183 T HA 0.813 5.061 4.350 -0.170 0.000 0.301 183 T C -1.252 173.150 174.700 -0.497 0.000 1.158 183 T CA -0.549 61.108 62.100 -0.739 0.000 1.007 183 T CB 1.795 70.094 68.868 -0.949 0.000 1.186 183 T HN 0.188 nan 8.240 nan 0.000 0.499 184 F N 0.233 120.438 119.950 0.424 0.000 2.546 184 F HA 0.668 5.091 4.527 -0.172 0.000 0.320 184 F C 0.561 176.429 175.800 0.114 0.000 1.076 184 F CA -1.195 56.949 58.000 0.240 0.000 0.928 184 F CB 2.123 41.186 39.000 0.105 0.000 1.189 184 F HN 0.574 nan 8.300 nan 0.000 0.465 185 R N 3.407 123.927 120.500 0.034 0.000 2.207 185 R HA 0.385 4.623 4.340 -0.170 0.000 0.334 185 R C -0.037 175.973 176.300 -0.483 0.000 1.013 185 R CA -0.132 55.704 56.100 -0.441 0.000 0.858 185 R CB 0.380 30.034 30.300 -1.078 0.000 1.094 185 R HN 0.841 nan 8.270 nan 0.000 0.457 186 K N 0.835 120.799 120.400 -0.726 0.000 1.844 186 K HA -0.296 3.922 4.320 -0.170 0.000 0.160 186 K C 0.726 176.703 176.600 -1.038 0.000 1.448 186 K CA 1.750 57.199 56.287 -1.397 0.000 0.446 186 K CB -1.481 30.478 32.500 -0.902 0.000 0.635 186 K HN 0.750 nan 8.250 nan 0.000 0.848 187 S N 0.509 115.808 115.700 -0.668 0.000 2.603 187 S HA 0.207 4.575 4.470 -0.170 0.000 0.220 187 S C 1.517 175.982 174.600 -0.226 0.000 0.967 187 S CA 0.628 58.622 58.200 -0.343 0.000 0.920 187 S CB 0.333 63.420 63.200 -0.188 0.000 0.773 187 S HN 0.601 nan 8.310 nan 0.000 0.529 188 A N 1.599 124.297 122.820 -0.204 0.000 2.206 188 A HA 0.161 4.379 4.320 -0.170 0.000 0.211 188 A C 2.174 179.721 177.584 -0.061 0.000 1.158 188 A CA 0.554 52.549 52.037 -0.070 0.000 0.761 188 A CB -0.535 18.438 19.000 -0.045 0.000 0.801 188 A HN 0.579 nan 8.150 nan 0.000 0.473 189 R N 0.706 121.102 120.500 -0.175 0.000 2.061 189 R HA -0.192 4.046 4.340 -0.170 0.000 0.230 189 R C 1.692 177.757 176.300 -0.392 0.000 1.140 189 R CA 1.677 57.547 56.100 -0.383 0.000 0.940 189 R CB -0.491 29.585 30.300 -0.373 0.000 0.839 189 R HN 0.723 nan 8.270 nan 0.000 0.429 190 N N -0.509 118.015 118.700 -0.292 0.000 1.024 190 N HA -0.351 4.287 4.740 -0.170 0.000 0.144 190 N C 0.957 176.307 175.510 -0.266 0.000 0.436 190 N CA 2.630 55.537 53.050 -0.239 0.000 0.918 190 N CB -1.473 37.016 38.487 0.003 0.000 1.536 190 N HN 0.206 nan 8.380 nan 0.000 0.511 191 F N 0.023 119.925 119.950 -0.080 0.000 2.558 191 F HA 0.150 4.579 4.527 -0.163 0.000 0.298 191 F C 2.221 177.932 175.800 -0.148 0.000 1.119 191 F CA 0.431 58.387 58.000 -0.074 0.000 1.451 191 F CB -0.380 38.624 39.000 0.008 0.000 1.091 191 F HN 0.270 nan 8.300 nan 0.000 0.563 192 N N 0.649 119.303 118.700 -0.077 0.000 2.104 192 N HA -0.209 4.429 4.740 -0.170 0.000 0.190 192 N C 2.092 177.438 175.510 -0.272 0.000 1.024 192 N CA 1.246 54.206 53.050 -0.150 0.000 0.853 192 N CB -0.566 37.824 38.487 -0.162 0.000 1.008 192 N HN 0.343 nan 8.380 nan 0.000 0.424 193 L N 1.949 122.810 121.223 -0.604 0.000 1.976 193 L HA -0.056 4.182 4.340 -0.170 0.000 0.209 193 L C -0.767 175.979 176.870 -0.206 0.000 1.071 193 L CA 1.536 56.131 54.840 -0.408 0.000 0.746 193 L CB -1.183 40.591 42.059 -0.475 0.000 0.890 193 L HN 0.108 nan 8.230 nan 0.000 0.432 194 P HA -0.188 nan 4.420 nan 0.000 0.218 194 P C 1.733 178.975 177.300 -0.097 0.000 1.149 194 P CA 1.725 64.737 63.100 -0.147 0.000 0.817 194 P CB -0.136 31.491 31.700 -0.122 0.000 0.785 195 M N -1.011 118.569 119.600 -0.034 0.000 2.279 195 M HA -0.102 4.275 4.480 -0.170 0.000 0.264 195 M C 2.097 178.373 176.300 -0.041 0.000 1.062 195 M CA 1.264 56.565 55.300 0.000 0.000 1.099 195 M CB -0.959 31.672 32.600 0.052 0.000 1.394 195 M HN -0.008 nan 8.290 nan 0.000 0.426 196 C N 0.763 120.021 119.300 -0.070 0.000 2.437 196 C HA -0.091 4.267 4.460 -0.170 0.000 0.283 196 C C 2.231 177.108 174.990 -0.188 0.000 1.424 196 C CA 0.915 59.878 59.018 -0.091 0.000 1.782 196 C CB -1.042 26.677 27.740 -0.034 0.000 1.833 196 C HN 0.489 nan 8.230 nan 0.000 0.532 197 K N 0.323 120.560 120.400 -0.271 0.000 2.353 197 K HA 0.244 4.462 4.320 -0.170 0.000 0.195 197 K C 1.304 177.866 176.600 -0.063 0.000 1.031 197 K CA 0.491 56.605 56.287 -0.287 0.000 1.079 197 K CB 0.248 32.411 32.500 -0.560 0.000 0.857 197 K HN 0.298 nan 8.250 nan 0.000 0.535 198 A N 1.086 123.877 122.820 -0.048 0.000 2.500 198 A HA 0.525 4.743 4.320 -0.170 0.000 0.267 198 A C 0.242 177.833 177.584 0.012 0.000 1.290 198 A CA -0.267 51.769 52.037 -0.002 0.000 0.928 198 A CB 0.286 19.288 19.000 0.003 0.000 1.066 198 A HN 0.179 nan 8.150 nan 0.000 0.516 199 A N -0.640 122.181 122.820 0.002 0.000 2.380 199 A HA 0.647 4.865 4.320 -0.170 0.000 0.315 199 A C 0.651 178.239 177.584 0.006 0.000 1.101 199 A CA -0.423 51.609 52.037 -0.009 0.000 0.771 199 A CB 0.825 19.809 19.000 -0.027 0.000 1.287 199 A HN 0.063 nan 8.150 nan 0.000 0.436 200 E N 0.571 120.747 120.200 -0.040 0.000 2.077 200 E HA -0.057 4.191 4.350 -0.170 0.000 0.193 200 E C -0.009 176.595 176.600 0.007 0.000 0.989 200 E CA 1.590 57.970 56.400 -0.033 0.000 0.800 200 E CB -0.139 29.493 29.700 -0.114 0.000 0.746 200 E HN 0.608 nan 8.360 nan 0.000 0.452 201 T N 1.408 115.835 114.554 -0.213 0.000 2.890 201 T HA 0.296 4.544 4.350 -0.170 0.000 0.295 201 T C -0.343 174.257 174.700 -0.166 0.000 0.993 201 T CA -0.680 61.332 62.100 -0.147 0.000 0.979 201 T CB 1.744 70.168 68.868 -0.739 0.000 0.967 201 T HN 0.043 nan 8.240 nan 0.000 0.441 202 T N 0.366 114.800 114.554 -0.201 0.000 2.795 202 T HA 0.704 4.952 4.350 -0.170 0.000 0.282 202 T C -0.296 174.374 174.700 -0.052 0.000 0.980 202 T CA -0.706 61.278 62.100 -0.194 0.000 1.012 202 T CB 0.900 69.541 68.868 -0.378 0.000 0.936 202 T HN 0.291 nan 8.240 nan 0.000 0.457 203 V N 4.003 123.939 119.914 0.037 0.000 2.444 203 V HA 0.543 4.561 4.120 -0.170 0.000 0.294 203 V C -0.273 175.844 176.094 0.039 0.000 1.022 203 V CA -0.816 61.511 62.300 0.045 0.000 0.850 203 V CB 1.618 33.481 31.823 0.067 0.000 0.992 203 V HN 0.908 nan 8.190 nan 0.000 0.426 204 V N 4.811 124.743 119.914 0.030 0.000 2.555 204 V HA 0.536 4.554 4.120 -0.170 0.000 0.302 204 V C -0.124 176.011 176.094 0.069 0.000 1.038 204 V CA -0.644 61.689 62.300 0.055 0.000 0.887 204 V CB 1.967 33.813 31.823 0.039 0.000 0.991 204 V HN 1.046 nan 8.190 nan 0.000 0.434 205 E N 4.343 124.610 120.200 0.111 0.000 2.176 205 E HA 0.724 4.972 4.350 -0.170 0.000 0.267 205 E C -0.988 175.726 176.600 0.189 0.000 0.893 205 E CA -0.697 55.797 56.400 0.155 0.000 0.761 205 E CB 2.231 32.037 29.700 0.177 0.000 1.133 205 E HN 0.514 nan 8.360 nan 0.000 0.409 206 V N 0.400 120.423 119.914 0.182 0.000 3.019 206 V HA 0.385 4.403 4.120 -0.170 0.000 0.317 206 V C 0.620 176.814 176.094 0.167 0.000 1.094 206 V CA -0.723 61.656 62.300 0.130 0.000 1.000 206 V CB 1.687 33.549 31.823 0.064 0.000 1.060 206 V HN 0.867 nan 8.190 nan 0.000 0.443 207 E N 0.225 120.444 120.200 0.032 0.000 2.230 207 E HA 0.124 4.371 4.350 -0.170 0.000 0.192 207 E C -0.159 176.478 176.600 0.062 0.000 0.987 207 E CA 0.697 57.101 56.400 0.007 0.000 0.841 207 E CB 0.302 29.940 29.700 -0.103 0.000 0.783 207 E HN 0.741 nan 8.360 nan 0.000 0.481 208 E N 0.144 120.331 120.200 -0.021 0.000 2.331 208 E HA 0.377 4.625 4.350 -0.170 0.000 0.275 208 E C -0.924 175.648 176.600 -0.047 0.000 0.895 208 E CA -0.484 55.883 56.400 -0.056 0.000 0.753 208 E CB 2.373 31.970 29.700 -0.172 0.000 1.216 208 E HN -0.020 nan 8.360 nan 0.000 0.434 209 I N 2.131 122.693 120.570 -0.014 0.000 2.354 209 I HA 0.288 4.356 4.170 -0.170 0.000 0.292 209 I C 0.157 176.235 176.117 -0.066 0.000 0.989 209 I CA -0.924 60.384 61.300 0.014 0.000 1.188 209 I CB 1.399 39.442 38.000 0.071 0.000 1.342 209 I HN 0.246 nan 8.210 nan 0.000 0.457 210 V N 2.540 122.390 119.914 -0.107 0.000 3.019 210 V HA 0.576 4.594 4.120 -0.170 0.000 0.317 210 V C -0.293 175.684 176.094 -0.196 0.000 1.094 210 V CA -0.934 61.246 62.300 -0.199 0.000 1.000 210 V CB 1.811 33.423 31.823 -0.352 0.000 1.060 210 V HN 0.456 nan 8.190 nan 0.000 0.443 211 D N 1.020 121.294 120.400 -0.210 0.000 2.368 211 D HA 0.352 4.890 4.640 -0.170 0.000 0.240 211 D C 0.186 176.359 176.300 -0.213 0.000 1.169 211 D CA 0.262 54.154 54.000 -0.179 0.000 0.906 211 D CB 1.138 41.847 40.800 -0.153 0.000 1.187 211 D HN 0.580 nan 8.370 nan 0.000 0.435 212 I N 0.715 121.199 120.570 -0.144 0.000 2.533 212 I HA 0.185 4.253 4.170 -0.170 0.000 0.284 212 I C 1.535 177.573 176.117 -0.132 0.000 1.109 212 I CA 0.653 61.883 61.300 -0.118 0.000 1.412 212 I CB 0.535 38.499 38.000 -0.060 0.000 1.396 212 I HN 0.680 nan 8.210 nan 0.000 0.543 213 G N 3.342 112.050 108.800 -0.153 0.000 2.229 213 G HA2 -0.247 3.611 3.960 -0.170 0.000 0.189 213 G HA3 -0.247 3.611 3.960 -0.170 0.000 0.189 213 G C 0.922 175.703 174.900 -0.199 0.000 1.000 213 G CA 0.187 45.212 45.100 -0.125 0.000 0.663 213 G HN 0.540 nan 8.290 nan 0.000 0.493 214 S N -0.057 115.403 115.700 -0.401 0.000 2.447 214 S HA 0.274 4.642 4.470 -0.170 0.000 0.233 214 S C 0.502 174.818 174.600 -0.474 0.000 1.006 214 S CA 0.862 58.737 58.200 -0.543 0.000 0.957 214 S CB -0.135 62.537 63.200 -0.880 0.000 0.773 214 S HN 0.439 nan 8.310 nan 0.000 0.507 215 F N 0.567 120.481 119.950 -0.061 0.000 2.522 215 F HA 0.706 5.132 4.527 -0.167 0.000 0.324 215 F C 0.286 176.070 175.800 -0.027 0.000 1.077 215 F CA -2.264 55.705 58.000 -0.053 0.000 0.944 215 F CB 0.673 39.628 39.000 -0.075 0.000 1.175 215 F HN -0.142 nan 8.300 nan 0.000 0.468 216 A N 3.386 126.320 122.820 0.189 0.000 2.401 216 A HA 0.403 4.621 4.320 -0.170 0.000 0.259 216 A C -1.483 176.169 177.584 0.112 0.000 1.103 216 A CA -1.178 50.924 52.037 0.109 0.000 0.789 216 A CB -0.132 18.920 19.000 0.087 0.000 1.035 216 A HN 0.610 nan 8.150 nan 0.000 0.491 217 P HA -0.172 nan 4.420 nan 0.000 0.221 217 P C 0.475 177.814 177.300 0.064 0.000 1.145 217 P CA 1.366 64.511 63.100 0.074 0.000 0.795 217 P CB 0.285 32.017 31.700 0.053 0.000 0.775 218 E N -0.337 119.899 120.200 0.061 0.000 2.371 218 E HA -0.041 4.207 4.350 -0.170 0.000 0.194 218 E C 0.711 177.352 176.600 0.069 0.000 1.012 218 E CA 0.592 57.026 56.400 0.058 0.000 0.860 218 E CB -0.272 29.459 29.700 0.050 0.000 0.811 218 E HN 0.279 nan 8.360 nan 0.000 0.502 219 D N 0.195 120.635 120.400 0.067 0.000 2.615 219 D HA 0.133 4.671 4.640 -0.170 0.000 0.236 219 D C -0.304 175.954 176.300 -0.070 0.000 1.233 219 D CA -0.001 54.034 54.000 0.059 0.000 0.829 219 D CB 0.275 41.115 40.800 0.068 0.000 1.024 219 D HN 0.168 nan 8.370 nan 0.000 0.490 220 I N 0.931 121.477 120.570 -0.041 0.000 2.301 220 I HA 0.073 4.141 4.170 -0.170 0.000 0.292 220 I C 1.556 177.690 176.117 0.028 0.000 1.046 220 I CA -0.330 60.876 61.300 -0.156 0.000 1.282 220 I CB 0.760 38.734 38.000 -0.044 0.000 1.409 220 I HN 0.015 nan 8.210 nan 0.000 0.484 221 H N 6.088 125.109 119.070 -0.083 0.000 2.353 221 H HA 0.057 4.512 4.556 -0.168 0.000 0.300 221 H C 0.098 175.505 175.328 0.132 0.000 1.090 221 H CA 0.572 56.662 56.048 0.070 0.000 1.327 221 H CB 0.441 30.319 29.762 0.193 0.000 1.383 221 H HN 0.317 nan 8.280 nan 0.000 0.508 222 I N 1.406 122.100 120.570 0.206 0.000 2.476 222 I HA 0.234 4.302 4.170 -0.170 0.000 0.281 222 I C -2.515 173.714 176.117 0.187 0.000 1.040 222 I CA -2.846 58.593 61.300 0.232 0.000 1.094 222 I CB 1.592 39.734 38.000 0.235 0.000 1.219 222 I HN -0.195 nan 8.210 nan 0.000 0.450 223 P HA 0.104 nan 4.420 nan 0.000 0.269 223 P C 0.831 178.198 177.300 0.112 0.000 1.215 223 P CA -0.249 62.930 63.100 0.131 0.000 0.780 223 P CB 0.643 32.391 31.700 0.080 0.000 0.898 224 K N 3.071 123.512 120.400 0.068 0.000 2.173 224 K HA -0.197 4.021 4.320 -0.170 0.000 0.207 224 K C 1.728 178.351 176.600 0.039 0.000 1.046 224 K CA 1.581 57.907 56.287 0.065 0.000 0.929 224 K CB -0.985 31.556 32.500 0.068 0.000 0.720 224 K HN 0.335 nan 8.250 nan 0.000 0.453 225 I N 0.531 121.068 120.570 -0.054 0.000 2.399 225 I HA -0.292 3.775 4.170 -0.170 0.000 0.254 225 I C 1.209 177.279 176.117 -0.079 0.000 1.146 225 I CA 1.388 62.607 61.300 -0.134 0.000 1.412 225 I CB 0.045 37.858 38.000 -0.311 0.000 1.076 225 I HN 0.161 nan 8.210 nan 0.000 0.432 226 Y N -0.248 120.100 120.300 0.079 0.000 2.510 226 Y HA 0.181 4.629 4.550 -0.171 0.000 0.273 226 Y C 0.834 176.681 175.900 -0.088 0.000 1.119 226 Y CA -0.095 58.022 58.100 0.028 0.000 1.286 226 Y CB -0.089 38.377 38.460 0.011 0.000 1.061 226 Y HN -0.179 nan 8.280 nan 0.000 0.542 227 V N 1.344 121.340 119.914 0.135 0.000 2.320 227 V HA 0.079 4.097 4.120 -0.170 0.000 0.265 227 V C 0.467 176.631 176.094 0.117 0.000 1.048 227 V CA -0.258 62.063 62.300 0.035 0.000 0.865 227 V CB 0.088 31.921 31.823 0.016 0.000 1.043 227 V HN 0.473 nan 8.190 nan 0.000 0.474 228 H N 3.417 122.500 119.070 0.022 0.000 2.355 228 H HA 0.225 4.679 4.556 -0.170 0.000 0.303 228 H C 0.665 176.008 175.328 0.025 0.000 1.061 228 H CA 0.386 56.443 56.048 0.015 0.000 1.368 228 H CB 0.429 30.198 29.762 0.012 0.000 1.412 228 H HN 0.418 nan 8.280 nan 0.000 0.523 229 R N 0.922 121.512 120.500 0.150 0.000 2.561 229 R HA 0.453 4.691 4.340 -0.170 0.000 0.297 229 R C -1.789 174.531 176.300 0.034 0.000 0.969 229 R CA -0.828 55.366 56.100 0.158 0.000 0.879 229 R CB 2.724 33.101 30.300 0.128 0.000 1.178 229 R HN -0.006 nan 8.270 nan 0.000 0.445 230 L N 2.624 123.842 121.223 -0.008 0.000 2.386 230 L HA 0.674 4.911 4.340 -0.170 0.000 0.271 230 L C -1.462 175.463 176.870 0.091 0.000 0.993 230 L CA -0.830 53.965 54.840 -0.075 0.000 0.819 230 L CB 2.279 44.115 42.059 -0.373 0.000 1.294 230 L HN 0.445 nan 8.230 nan 0.000 0.414 231 V N 4.443 124.426 119.914 0.115 0.000 2.888 231 V HA 0.499 4.517 4.120 -0.170 0.000 0.309 231 V C -1.064 175.126 176.094 0.159 0.000 1.114 231 V CA -0.810 61.592 62.300 0.170 0.000 0.940 231 V CB 2.133 34.036 31.823 0.133 0.000 1.021 231 V HN 0.889 nan 8.190 nan 0.000 0.426 232 K N 4.692 125.195 120.400 0.171 0.000 2.258 232 K HA 0.570 4.787 4.320 -0.170 0.000 0.284 232 K C 0.386 177.087 176.600 0.167 0.000 1.051 232 K CA 0.166 56.556 56.287 0.172 0.000 0.923 232 K CB 0.891 33.481 32.500 0.150 0.000 1.046 232 K HN 1.049 nan 8.250 nan 0.000 0.474 233 G N 3.681 112.636 108.800 0.258 0.000 2.272 233 G HA2 -0.071 3.787 3.960 -0.170 0.000 0.247 233 G HA3 -0.071 3.787 3.960 -0.170 0.000 0.247 233 G C 0.134 175.047 174.900 0.022 0.000 1.272 233 G CA -0.243 44.933 45.100 0.127 0.000 0.921 233 G HN 0.867 nan 8.290 nan 0.000 0.495 234 E N 0.687 120.833 120.200 -0.091 0.000 2.152 234 E HA 0.029 4.277 4.350 -0.170 0.000 0.192 234 E C 1.140 177.690 176.600 -0.083 0.000 0.983 234 E CA 1.016 57.386 56.400 -0.049 0.000 0.818 234 E CB 0.223 29.899 29.700 -0.041 0.000 0.758 234 E HN 0.582 nan 8.360 nan 0.000 0.467 235 K N -0.543 119.705 120.400 -0.253 0.000 2.532 235 K HA 0.312 4.530 4.320 -0.170 0.000 0.265 235 K C -1.954 174.369 176.600 -0.461 0.000 0.948 235 K CA -0.696 55.475 56.287 -0.193 0.000 0.842 235 K CB 1.263 33.709 32.500 -0.090 0.000 1.392 235 K HN -0.127 nan 8.250 nan 0.000 0.436 236 Y N 1.401 121.763 120.300 0.103 0.000 2.332 236 Y HA 0.223 4.672 4.550 -0.169 0.000 0.325 236 Y C 0.380 176.358 175.900 0.130 0.000 1.054 236 Y CA -0.604 57.576 58.100 0.133 0.000 1.119 236 Y CB 2.473 41.009 38.460 0.127 0.000 1.168 236 Y HN 0.731 nan 8.280 nan 0.000 0.439 237 E N 1.622 122.008 120.200 0.310 0.000 2.216 237 E HA 0.046 4.294 4.350 -0.170 0.000 0.192 237 E C -0.140 176.525 176.600 0.108 0.000 0.973 237 E CA 0.095 56.594 56.400 0.165 0.000 0.851 237 E CB 0.222 29.984 29.700 0.103 0.000 0.804 237 E HN 0.489 nan 8.360 nan 0.000 0.477 238 K N 2.009 122.565 120.400 0.260 0.000 3.730 238 K HA -0.218 4.000 4.320 -0.170 0.000 0.276 238 K C -0.712 175.865 176.600 -0.038 0.000 0.904 238 K CA 0.261 56.654 56.287 0.177 0.000 0.741 238 K CB -1.086 31.494 32.500 0.135 0.000 1.542 238 K HN 0.179 nan 8.250 nan 0.000 0.446 239 R N 0.513 120.808 120.500 -0.341 0.000 2.643 239 R HA 0.229 4.467 4.340 -0.170 0.000 0.270 239 R C 0.685 176.887 176.300 -0.164 0.000 1.061 239 R CA -0.013 55.841 56.100 -0.409 0.000 1.107 239 R CB 0.461 30.247 30.300 -0.857 0.000 0.999 239 R HN 0.252 nan 8.270 nan 0.000 0.460 240 I N 1.708 122.209 120.570 -0.114 0.000 2.339 240 I HA 0.035 4.103 4.170 -0.170 0.000 0.290 240 I C 1.442 177.532 176.117 -0.045 0.000 0.994 240 I CA -0.031 61.241 61.300 -0.047 0.000 1.191 240 I CB 1.662 39.640 38.000 -0.036 0.000 1.343 240 I HN 0.741 nan 8.210 nan 0.000 0.458 241 E N 5.846 126.039 120.200 -0.011 0.000 2.051 241 E HA 0.034 4.282 4.350 -0.170 0.000 0.189 241 E C 0.223 176.818 176.600 -0.008 0.000 0.979 241 E CA 0.883 57.281 56.400 -0.003 0.000 0.803 241 E CB 0.479 30.192 29.700 0.023 0.000 0.761 241 E HN 0.481 nan 8.360 nan 0.000 0.451 242 R N 0.998 121.493 120.500 -0.007 0.000 2.467 242 R HA 0.254 4.492 4.340 -0.170 0.000 0.299 242 R C -1.324 174.950 176.300 -0.043 0.000 1.120 242 R CA -0.615 55.471 56.100 -0.024 0.000 0.940 242 R CB 1.425 31.715 30.300 -0.015 0.000 1.161 242 R HN 0.018 nan 8.270 nan 0.000 0.506 243 L N 2.398 123.588 121.223 -0.055 0.000 2.385 243 L HA 0.223 4.460 4.340 -0.170 0.000 0.281 243 L C -0.627 176.172 176.870 -0.117 0.000 1.106 243 L CA 0.630 55.431 54.840 -0.065 0.000 0.856 243 L CB 1.026 43.054 42.059 -0.052 0.000 1.186 243 L HN 0.452 nan 8.230 nan 0.000 0.453 244 S N 4.394 119.998 115.700 -0.160 0.000 2.669 244 S HA 0.678 5.046 4.470 -0.170 0.000 0.315 244 S C -0.607 173.860 174.600 -0.221 0.000 1.106 244 S CA -0.614 57.384 58.200 -0.338 0.000 1.107 244 S CB 1.249 64.039 63.200 -0.683 0.000 0.990 244 S HN 0.368 nan 8.310 nan 0.000 0.471 245 V N 3.688 123.513 119.914 -0.149 0.000 2.864 245 V HA 0.653 4.671 4.120 -0.170 0.000 0.314 245 V C -0.081 176.015 176.094 0.003 0.000 1.073 245 V CA -1.246 61.034 62.300 -0.034 0.000 0.956 245 V CB 2.058 33.867 31.823 -0.024 0.000 1.023 245 V HN 0.877 nan 8.190 nan 0.000 0.435 246 R N 1.653 122.190 120.500 0.061 0.000 2.494 246 R HA 0.654 4.892 4.340 -0.170 0.000 0.305 246 R C -0.929 175.392 176.300 0.035 0.000 0.959 246 R CA -0.861 55.280 56.100 0.069 0.000 0.864 246 R CB 1.714 32.082 30.300 0.113 0.000 1.159 246 R HN 0.554 nan 8.270 nan 0.000 0.446 247 K N 2.443 122.857 120.400 0.024 0.000 2.276 247 K HA 0.093 4.311 4.320 -0.170 0.000 0.285 247 K C -0.451 176.156 176.600 0.011 0.000 1.062 247 K CA -0.270 56.025 56.287 0.013 0.000 0.918 247 K CB 1.503 34.008 32.500 0.008 0.000 1.055 247 K HN 0.579 nan 8.250 nan 0.000 0.477 258 L N 1.141 122.459 121.223 0.159 0.000 2.017 258 L HA -0.115 4.123 4.340 -0.170 0.000 0.208 258 L C 1.495 178.393 176.870 0.047 0.000 1.073 258 L CA 2.065 56.966 54.840 0.100 0.000 0.745 258 L CB -0.803 41.305 42.059 0.082 0.000 0.894 258 L HN 0.499 nan 8.230 nan 0.000 0.432 259 G N 0.462 109.289 108.800 0.045 0.000 2.509 259 G HA2 -0.299 3.559 3.960 -0.170 0.000 0.256 259 G HA3 -0.299 3.559 3.960 -0.170 0.000 0.256 259 G C -0.281 174.623 174.900 0.006 0.000 1.152 259 G CA 0.139 45.255 45.100 0.025 0.000 0.951 259 G HN 0.462 nan 8.290 nan 0.000 0.559 260 D N 1.107 121.502 120.400 -0.008 0.000 2.451 260 D HA 0.310 4.848 4.640 -0.170 0.000 0.259 260 D C 1.604 177.874 176.300 -0.049 0.000 1.201 260 D CA 0.386 54.373 54.000 -0.023 0.000 1.028 260 D CB 0.493 41.279 40.800 -0.023 0.000 1.095 260 D HN 0.667 nan 8.370 nan 0.000 0.539 261 N N -0.420 118.241 118.700 -0.064 0.000 2.069 261 N HA -0.257 4.381 4.740 -0.170 0.000 0.191 261 N C 1.883 177.291 175.510 -0.170 0.000 1.031 261 N CA 3.010 55.994 53.050 -0.111 0.000 0.852 261 N CB -0.914 37.507 38.487 -0.109 0.000 1.018 261 N HN 0.353 nan 8.380 nan 0.000 0.423 262 V N -0.286 119.543 119.914 -0.142 0.000 2.270 262 V HA -0.215 3.803 4.120 -0.170 0.000 0.245 262 V C 2.655 178.671 176.094 -0.129 0.000 1.043 262 V CA 1.932 64.138 62.300 -0.156 0.000 1.014 262 V CB -1.146 30.617 31.823 -0.100 0.000 0.645 262 V HN 0.527 nan 8.190 nan 0.000 0.447 263 R N 1.159 121.610 120.500 -0.081 0.000 2.091 263 R HA -0.222 4.016 4.340 -0.170 0.000 0.238 263 R C 2.335 178.587 176.300 -0.079 0.000 1.136 263 R CA 2.107 58.172 56.100 -0.057 0.000 0.959 263 R CB -0.976 29.310 30.300 -0.022 0.000 0.856 263 R HN 0.718 nan 8.270 nan 0.000 0.437 264 E N 1.181 121.326 120.200 -0.093 0.000 2.085 264 E HA -0.218 4.030 4.350 -0.170 0.000 0.194 264 E C 2.117 178.621 176.600 -0.161 0.000 0.994 264 E CA 1.357 57.687 56.400 -0.116 0.000 0.801 264 E CB 0.047 29.692 29.700 -0.091 0.000 0.743 264 E HN 0.410 nan 8.360 nan 0.000 0.453 265 R N 0.013 120.394 120.500 -0.197 0.000 2.115 265 R HA -0.046 4.192 4.340 -0.170 0.000 0.230 265 R C 2.447 178.661 176.300 -0.142 0.000 1.111 265 R CA 1.364 57.327 56.100 -0.227 0.000 0.976 265 R CB -0.172 29.816 30.300 -0.519 0.000 0.870 265 R HN 0.306 nan 8.270 nan 0.000 0.445 266 I N 0.192 120.685 120.570 -0.127 0.000 2.286 266 I HA -0.231 3.837 4.170 -0.170 0.000 0.245 266 I C 2.103 178.178 176.117 -0.069 0.000 1.104 266 I CA 1.179 62.434 61.300 -0.076 0.000 1.397 266 I CB -0.225 37.743 38.000 -0.053 0.000 1.072 266 I HN 0.101 nan 8.210 nan 0.000 0.417 267 I N 0.958 121.475 120.570 -0.089 0.000 2.163 267 I HA -0.309 3.759 4.170 -0.170 0.000 0.243 267 I C 2.405 178.424 176.117 -0.162 0.000 1.085 267 I CA 1.654 62.896 61.300 -0.095 0.000 1.347 267 I CB -0.378 37.545 38.000 -0.127 0.000 1.044 267 I HN 0.163 nan 8.210 nan 0.000 0.408 268 K N -0.019 120.234 120.400 -0.245 0.000 2.283 268 K HA -0.189 4.028 4.320 -0.170 0.000 0.202 268 K C 2.168 178.722 176.600 -0.078 0.000 1.048 268 K CA 0.821 56.970 56.287 -0.231 0.000 0.948 268 K CB -0.039 32.336 32.500 -0.208 0.000 0.742 268 K HN 0.079 nan 8.250 nan 0.000 0.458 269 R N 0.959 121.430 120.500 -0.048 0.000 2.090 269 R HA 0.109 4.347 4.340 -0.170 0.000 0.219 269 R C 1.858 178.130 176.300 -0.047 0.000 1.100 269 R CA 1.318 57.406 56.100 -0.020 0.000 0.991 269 R CB -0.571 29.729 30.300 0.000 0.000 0.893 269 R HN 0.072 nan 8.270 nan 0.000 0.443 270 A N 0.595 123.379 122.820 -0.061 0.000 2.019 270 A HA -0.010 4.208 4.320 -0.170 0.000 0.219 270 A C 2.237 179.717 177.584 -0.172 0.000 1.164 270 A CA 1.624 53.592 52.037 -0.115 0.000 0.644 270 A CB -0.895 18.062 19.000 -0.071 0.000 0.805 270 A HN 0.453 nan 8.150 nan 0.000 0.449 271 A N -0.504 122.327 122.820 0.019 0.000 2.121 271 A HA 0.103 4.321 4.320 -0.170 0.000 0.218 271 A C 1.840 179.531 177.584 0.179 0.000 1.154 271 A CA 1.095 53.286 52.037 0.257 0.000 0.679 271 A CB -0.457 18.723 19.000 0.301 0.000 0.795 271 A HN 0.483 nan 8.150 nan 0.000 0.458 272 L N -0.621 120.612 121.223 0.017 0.000 2.599 272 L HA 0.031 4.269 4.340 -0.170 0.000 0.230 272 L C 1.820 178.657 176.870 -0.054 0.000 1.141 272 L CA 0.120 54.969 54.840 0.014 0.000 0.877 272 L CB -0.152 41.910 42.059 0.004 0.000 1.009 272 L HN 0.261 nan 8.230 nan 0.000 0.447 273 E N 0.283 120.358 120.200 -0.209 0.000 2.230 273 E HA 0.016 4.264 4.350 -0.170 0.000 0.192 273 E C 0.348 176.829 176.600 -0.198 0.000 0.987 273 E CA 0.279 56.529 56.400 -0.249 0.000 0.841 273 E CB 0.073 29.547 29.700 -0.376 0.000 0.783 273 E HN 0.205 nan 8.360 nan 0.000 0.481 274 F N 2.138 122.090 119.950 0.003 0.000 2.572 274 F HA 0.041 4.465 4.527 -0.173 0.000 0.370 274 F C 1.024 176.810 175.800 -0.023 0.000 1.103 274 F CA 0.467 58.459 58.000 -0.013 0.000 1.286 274 F CB 0.313 39.303 39.000 -0.016 0.000 1.105 274 F HN -0.230 nan 8.300 nan 0.000 0.583 275 E N 0.596 120.888 120.200 0.153 0.000 2.317 275 E HA 0.166 4.414 4.350 -0.170 0.000 0.270 275 E C -1.509 175.095 176.600 0.007 0.000 0.885 275 E CA -1.217 55.219 56.400 0.061 0.000 0.760 275 E CB 1.933 31.656 29.700 0.038 0.000 1.227 275 E HN 0.447 nan 8.360 nan 0.000 0.434 276 D N 0.462 120.852 120.400 -0.017 0.000 2.520 276 D HA 0.116 4.654 4.640 -0.170 0.000 0.243 276 D C 0.972 177.224 176.300 -0.080 0.000 1.160 276 D CA 2.089 56.053 54.000 -0.061 0.000 0.877 276 D CB 0.199 40.975 40.800 -0.039 0.000 1.150 276 D HN 0.668 nan 8.370 nan 0.000 0.494 277 G N 3.430 112.130 108.800 -0.166 0.000 2.159 277 G HA2 -0.309 3.549 3.960 -0.170 0.000 0.256 277 G HA3 -0.309 3.549 3.960 -0.170 0.000 0.256 277 G C 0.456 175.234 174.900 -0.203 0.000 0.977 277 G CA 0.304 45.309 45.100 -0.160 0.000 0.652 277 G HN 0.639 nan 8.290 nan 0.000 0.531 278 M N 0.536 120.022 119.600 -0.190 0.000 2.235 278 M HA 0.625 5.003 4.480 -0.170 0.000 0.351 278 M C -0.443 175.741 176.300 -0.192 0.000 1.178 278 M CA -0.570 54.667 55.300 -0.106 0.000 1.143 278 M CB 0.439 33.047 32.600 0.014 0.000 1.530 278 M HN 0.091 nan 8.290 nan 0.000 0.461 279 Y N 3.537 123.925 120.300 0.147 0.000 2.367 279 Y HA 0.611 5.080 4.550 -0.134 0.000 0.342 279 Y C 0.159 176.128 175.900 0.116 0.000 0.979 279 Y CA -0.369 57.820 58.100 0.148 0.000 1.161 279 Y CB 1.108 39.632 38.460 0.107 0.000 1.155 279 Y HN 0.755 nan 8.280 nan 0.000 0.503 280 A N 3.419 126.372 122.820 0.222 0.000 2.454 280 A HA 0.600 4.818 4.320 -0.170 0.000 0.302 280 A C -1.178 176.501 177.584 0.158 0.000 1.079 280 A CA -0.895 51.255 52.037 0.190 0.000 0.731 280 A CB 1.525 20.665 19.000 0.234 0.000 1.299 280 A HN 0.651 nan 8.150 nan 0.000 0.413 281 N N 1.653 120.435 118.700 0.136 0.000 2.442 281 N HA 0.525 5.163 4.740 -0.170 0.000 0.274 281 N C -1.757 173.821 175.510 0.113 0.000 1.002 281 N CA -0.189 52.925 53.050 0.105 0.000 0.910 281 N CB 0.949 39.487 38.487 0.084 0.000 1.244 281 N HN 0.592 nan 8.380 nan 0.000 0.492 282 L N 2.030 123.319 121.223 0.110 0.000 2.333 282 L HA 0.536 4.774 4.340 -0.170 0.000 0.280 282 L C 1.266 178.194 176.870 0.097 0.000 1.004 282 L CA -1.134 53.778 54.840 0.120 0.000 0.820 282 L CB 1.807 43.960 42.059 0.156 0.000 1.247 282 L HN 0.439 nan 8.230 nan 0.000 0.416 283 G N 2.920 111.776 108.800 0.093 0.000 2.544 283 G HA2 0.392 4.250 3.960 -0.170 0.000 0.242 283 G HA3 0.392 4.250 3.960 -0.170 0.000 0.242 283 G C 0.196 175.147 174.900 0.085 0.000 1.247 283 G CA -0.639 44.511 45.100 0.084 0.000 0.840 283 G HN 0.685 nan 8.290 nan 0.000 0.578 284 I N 0.072 120.690 120.570 0.080 0.000 2.892 284 I HA 0.513 4.581 4.170 -0.170 0.000 0.287 284 I C 1.039 177.208 176.117 0.086 0.000 1.205 284 I CA 0.336 61.690 61.300 0.089 0.000 1.409 284 I CB 0.252 38.302 38.000 0.084 0.000 1.367 284 I HN 1.112 nan 8.210 nan 0.000 0.597 285 G N 4.086 112.945 108.800 0.097 0.000 2.601 285 G HA2 -0.227 3.631 3.960 -0.170 0.000 0.224 285 G HA3 -0.227 3.631 3.960 -0.170 0.000 0.224 285 G C 0.354 175.311 174.900 0.095 0.000 1.171 285 G CA -0.033 45.120 45.100 0.088 0.000 1.009 285 G HN 0.675 nan 8.290 nan 0.000 0.589 286 I N 2.517 123.134 120.570 0.079 0.000 2.091 286 I HA -0.143 3.925 4.170 -0.170 0.000 0.239 286 I C 0.138 176.319 176.117 0.108 0.000 1.061 286 I CA 2.602 63.950 61.300 0.079 0.000 1.317 286 I CB -1.269 36.759 38.000 0.048 0.000 1.031 286 I HN 0.325 nan 8.210 nan 0.000 0.401 287 P HA -0.205 nan 4.420 nan 0.000 0.214 287 P C 1.867 179.286 177.300 0.199 0.000 1.163 287 P CA 1.321 64.506 63.100 0.142 0.000 0.889 287 P CB -0.027 31.740 31.700 0.111 0.000 0.790 288 L N -1.164 120.144 121.223 0.142 0.000 2.083 288 L HA -0.106 4.132 4.340 -0.170 0.000 0.209 288 L C 2.146 179.080 176.870 0.107 0.000 1.083 288 L CA 1.671 56.575 54.840 0.107 0.000 0.752 288 L CB -1.266 40.841 42.059 0.079 0.000 0.899 288 L HN -0.111 nan 8.230 nan 0.000 0.433 289 L N -1.002 120.307 121.223 0.144 0.000 2.141 289 L HA -0.109 4.129 4.340 -0.170 0.000 0.209 289 L C 2.579 179.620 176.870 0.284 0.000 1.094 289 L CA 0.892 55.840 54.840 0.180 0.000 0.763 289 L CB -0.806 41.363 42.059 0.183 0.000 0.908 289 L HN 0.339 nan 8.230 nan 0.000 0.437 290 A N 0.180 123.179 122.820 0.298 0.000 1.969 290 A HA -0.187 4.030 4.320 -0.170 0.000 0.218 290 A C 2.468 180.322 177.584 0.450 0.000 1.169 290 A CA 1.668 53.960 52.037 0.424 0.000 0.635 290 A CB -0.571 18.659 19.000 0.383 0.000 0.810 290 A HN 0.511 nan 8.150 nan 0.000 0.445 291 S N 0.283 116.098 115.700 0.192 0.000 2.500 291 S HA -0.120 4.248 4.470 -0.170 0.000 0.239 291 S C 1.401 175.890 174.600 -0.185 0.000 0.989 291 S CA 1.065 59.108 58.200 -0.262 0.000 0.951 291 S CB -0.584 62.442 63.200 -0.289 0.000 0.759 291 S HN 0.595 nan 8.310 nan 0.000 0.523 292 N N 0.709 119.378 118.700 -0.052 0.000 2.457 292 N HA 0.098 4.736 4.740 -0.170 0.000 0.180 292 N C 0.081 175.330 175.510 -0.434 0.000 1.050 292 N CA 0.812 53.714 53.050 -0.247 0.000 0.906 292 N CB -0.237 38.077 38.487 -0.290 0.000 0.968 292 N HN 0.530 nan 8.380 nan 0.000 0.445 293 F N 0.687 120.628 119.950 -0.016 0.000 2.641 293 F HA 0.376 4.800 4.527 -0.171 0.000 0.302 293 F C 0.781 176.582 175.800 0.001 0.000 1.098 293 F CA -0.473 57.534 58.000 0.011 0.000 1.318 293 F CB 0.052 39.085 39.000 0.055 0.000 1.035 293 F HN -0.198 nan 8.300 nan 0.000 0.551 294 I N 0.389 120.967 120.570 0.013 0.000 2.618 294 I HA -0.056 4.012 4.170 -0.170 0.000 0.284 294 I C 1.125 177.212 176.117 -0.049 0.000 1.146 294 I CA -0.134 61.131 61.300 -0.057 0.000 1.425 294 I CB 0.583 38.397 38.000 -0.310 0.000 1.383 294 I HN -0.018 nan 8.210 nan 0.000 0.562 295 S N 7.654 123.351 115.700 -0.005 0.000 2.573 295 S HA 0.009 4.377 4.470 -0.170 0.000 0.297 295 S C -1.342 173.225 174.600 -0.056 0.000 1.280 295 S CA -0.829 57.361 58.200 -0.016 0.000 1.061 295 S CB 0.623 63.823 63.200 -0.001 0.000 0.812 295 S HN 0.394 nan 8.310 nan 0.000 0.500 296 P HA -0.036 nan 4.420 nan 0.000 0.221 296 P C 0.625 177.887 177.300 -0.063 0.000 1.145 296 P CA 0.890 63.950 63.100 -0.066 0.000 0.795 296 P CB 0.094 31.763 31.700 -0.053 0.000 0.775 297 N N -1.655 117.016 118.700 -0.049 0.000 2.336 297 N HA 0.072 4.710 4.740 -0.170 0.000 0.189 297 N C 0.560 176.037 175.510 -0.056 0.000 1.113 297 N CA 0.150 53.173 53.050 -0.046 0.000 0.858 297 N CB 0.041 38.510 38.487 -0.030 0.000 0.970 297 N HN 0.274 nan 8.380 nan 0.000 0.471 298 M N 0.979 120.537 119.600 -0.069 0.000 2.209 298 M HA 0.169 4.547 4.480 -0.170 0.000 0.355 298 M C -0.790 175.425 176.300 -0.142 0.000 1.171 298 M CA -0.015 55.234 55.300 -0.085 0.000 1.069 298 M CB 0.970 33.534 32.600 -0.061 0.000 1.622 298 M HN -0.226 nan 8.290 nan 0.000 0.459 299 T N 4.787 119.235 114.554 -0.176 0.000 2.753 299 T HA 0.506 4.754 4.350 -0.170 0.000 0.297 299 T C -0.787 173.642 174.700 -0.451 0.000 0.981 299 T CA -0.472 61.453 62.100 -0.292 0.000 0.956 299 T CB 0.461 69.171 68.868 -0.263 0.000 0.936 299 T HN 0.488 nan 8.240 nan 0.000 0.463 300 V N 5.079 124.706 119.914 -0.478 0.000 2.540 300 V HA 0.363 4.381 4.120 -0.170 0.000 0.302 300 V C -0.416 175.367 176.094 -0.519 0.000 1.035 300 V CA -1.063 60.955 62.300 -0.470 0.000 0.873 300 V CB 1.541 33.170 31.823 -0.323 0.000 0.992 300 V HN 0.804 nan 8.190 nan 0.000 0.428 301 H N 5.228 124.168 119.070 -0.217 0.000 2.597 301 H HA 0.470 4.941 4.556 -0.142 0.000 0.303 301 H C -0.484 174.837 175.328 -0.010 0.000 1.057 301 H CA -0.358 55.608 56.048 -0.136 0.000 1.261 301 H CB 1.342 30.967 29.762 -0.227 0.000 1.397 301 H HN 0.441 nan 8.280 nan 0.000 0.461 302 L N 2.942 124.212 121.223 0.079 0.000 2.305 302 L HA 0.231 4.469 4.340 -0.170 0.000 0.281 302 L C 0.684 177.608 176.870 0.090 0.000 1.085 302 L CA -0.233 54.645 54.840 0.063 0.000 0.813 302 L CB 1.063 43.115 42.059 -0.013 0.000 1.157 302 L HN 0.416 nan 8.230 nan 0.000 0.436 303 Q N 2.156 122.017 119.800 0.101 0.000 2.309 303 Q HA 0.387 4.625 4.340 -0.170 0.000 0.264 303 Q C -1.379 174.638 176.000 0.027 0.000 1.008 303 Q CA -0.294 55.563 55.803 0.091 0.000 0.853 303 Q CB 2.370 31.181 28.738 0.122 0.000 1.314 303 Q HN 0.591 nan 8.270 nan 0.000 0.448 304 S N 1.947 117.629 115.700 -0.030 0.000 2.478 304 S HA 0.131 4.498 4.470 -0.170 0.000 0.312 304 S C 0.815 175.303 174.600 -0.187 0.000 1.094 304 S CA -0.558 57.584 58.200 -0.098 0.000 1.081 304 S CB 0.850 63.970 63.200 -0.133 0.000 1.007 304 S HN 0.677 nan 8.310 nan 0.000 0.475 305 E N 3.700 123.776 120.200 -0.206 0.000 2.265 305 E HA -0.183 4.065 4.350 -0.170 0.000 0.196 305 E C 0.729 177.033 176.600 -0.494 0.000 0.996 305 E CA 0.915 57.075 56.400 -0.400 0.000 0.832 305 E CB -0.490 29.030 29.700 -0.301 0.000 0.756 305 E HN 0.734 nan 8.360 nan 0.000 0.491 306 N N 1.189 119.539 118.700 -0.582 0.000 2.515 306 N HA 0.003 4.641 4.740 -0.170 0.000 0.191 306 N C 0.815 175.943 175.510 -0.636 0.000 1.182 306 N CA 0.869 53.382 53.050 -0.896 0.000 0.879 306 N CB 0.219 37.671 38.487 -1.725 0.000 0.984 306 N HN 0.304 nan 8.380 nan 0.000 0.453 307 G N 0.167 108.596 108.800 -0.618 0.000 2.309 307 G HA2 -0.113 3.745 3.960 -0.170 0.000 0.183 307 G HA3 -0.113 3.745 3.960 -0.170 0.000 0.183 307 G C -0.654 173.459 174.900 -1.311 0.000 1.063 307 G CA -0.314 44.164 45.100 -1.037 0.000 0.768 307 G HN 0.347 nan 8.290 nan 0.000 0.490 308 I N -0.363 119.669 120.570 -0.898 0.000 2.619 308 I HA 0.631 4.699 4.170 -0.170 0.000 0.292 308 I C -0.763 175.251 176.117 -0.171 0.000 1.100 308 I CA -1.264 59.715 61.300 -0.535 0.000 1.043 308 I CB 2.164 40.013 38.000 -0.251 0.000 1.239 308 I HN 0.069 nan 8.210 nan 0.000 0.420 309 L N 5.436 126.631 121.223 -0.047 0.000 2.372 309 L HA 0.824 5.062 4.340 -0.170 0.000 0.274 309 L C 0.253 177.115 176.870 -0.014 0.000 0.988 309 L CA 0.211 55.113 54.840 0.104 0.000 0.833 309 L CB 1.441 43.640 42.059 0.233 0.000 1.236 309 L HN 0.826 nan 8.230 nan 0.000 0.410 310 G N 4.426 113.234 108.800 0.013 0.000 2.245 310 G HA2 -0.141 3.717 3.960 -0.170 0.000 0.130 310 G HA3 -0.141 3.717 3.960 -0.170 0.000 0.130 310 G C -0.140 174.723 174.900 -0.061 0.000 1.040 310 G CA -0.238 44.858 45.100 -0.008 0.000 0.713 310 G HN 0.601 nan 8.290 nan 0.000 0.488 311 L N 0.354 121.543 121.223 -0.057 0.000 2.514 311 L HA 0.447 4.685 4.340 -0.170 0.000 0.280 311 L C 1.453 178.271 176.870 -0.086 0.000 1.223 311 L CA 1.001 55.797 54.840 -0.073 0.000 0.864 311 L CB 0.616 42.637 42.059 -0.063 0.000 1.118 311 L HN 0.368 nan 8.230 nan 0.000 0.494 312 G N 2.697 111.443 108.800 -0.090 0.000 3.075 312 G HA2 0.633 4.491 3.960 -0.170 0.000 0.253 312 G HA3 0.633 4.491 3.960 -0.170 0.000 0.253 312 G C -2.693 172.117 174.900 -0.150 0.000 1.353 312 G CA -0.807 44.230 45.100 -0.105 0.000 1.051 312 G HN 0.429 nan 8.290 nan 0.000 0.553 313 P HA 0.171 nan 4.420 nan 0.000 0.275 313 P C -0.938 176.273 177.300 -0.149 0.000 1.266 313 P CA -0.338 62.632 63.100 -0.217 0.000 0.793 313 P CB 0.518 32.137 31.700 -0.135 0.000 1.074 314 Y N 0.238 120.526 120.300 -0.020 0.000 2.578 314 Y HA 0.104 4.553 4.550 -0.169 0.000 0.339 314 Y C -1.223 174.670 175.900 -0.012 0.000 1.231 314 Y CA -1.765 56.329 58.100 -0.011 0.000 1.461 314 Y CB -1.166 37.289 38.460 -0.008 0.000 1.323 314 Y HN 0.318 nan 8.280 nan 0.000 0.590 315 P HA 0.147 nan 4.420 nan 0.000 0.274 315 P C -0.645 176.694 177.300 0.066 0.000 1.237 315 P CA -0.178 62.973 63.100 0.084 0.000 0.793 315 P CB 1.152 32.892 31.700 0.065 0.000 0.977 316 L N 1.282 122.528 121.223 0.040 0.000 2.439 316 L HA 0.190 4.427 4.340 -0.170 0.000 0.259 316 L C 2.524 179.406 176.870 0.019 0.000 1.129 316 L CA -0.354 54.502 54.840 0.027 0.000 0.803 316 L CB 0.039 42.109 42.059 0.018 0.000 1.161 316 L HN 0.507 nan 8.230 nan 0.000 0.462 317 Q N 1.444 121.251 119.800 0.012 0.000 2.182 317 Q HA -0.281 3.957 4.340 -0.170 0.000 0.213 317 Q C 1.534 177.539 176.000 0.008 0.000 1.000 317 Q CA 2.466 58.273 55.803 0.007 0.000 0.889 317 Q CB -0.057 28.684 28.738 0.004 0.000 0.932 317 Q HN 0.820 nan 8.270 nan 0.000 0.415 318 N N -0.663 118.043 118.700 0.010 0.000 2.494 318 N HA -0.134 4.504 4.740 -0.170 0.000 0.182 318 N C 0.382 175.900 175.510 0.012 0.000 1.076 318 N CA 0.943 53.999 53.050 0.011 0.000 0.908 318 N CB 0.012 38.505 38.487 0.011 0.000 0.967 318 N HN 0.428 nan 8.380 nan 0.000 0.449 319 E N 0.441 120.650 120.200 0.015 0.000 2.474 319 E HA 0.146 4.394 4.350 -0.170 0.000 0.195 319 E C -0.278 176.332 176.600 0.018 0.000 1.039 319 E CA -0.257 56.153 56.400 0.017 0.000 0.881 319 E CB 0.844 30.556 29.700 0.021 0.000 0.970 319 E HN 0.063 nan 8.360 nan 0.000 0.486 320 V N 2.682 122.605 119.914 0.015 0.000 2.450 320 V HA -0.006 4.012 4.120 -0.170 0.000 0.281 320 V C 0.029 176.126 176.094 0.005 0.000 1.019 320 V CA 0.468 62.775 62.300 0.013 0.000 1.062 320 V CB 0.377 32.203 31.823 0.006 0.000 0.979 320 V HN 0.123 nan 8.190 nan 0.000 0.477 321 D N 3.813 124.215 120.400 0.003 0.000 2.696 321 D HA 0.502 5.040 4.640 -0.170 0.000 0.251 321 D C 0.610 176.904 176.300 -0.010 0.000 1.188 321 D CA -0.205 53.787 54.000 -0.013 0.000 0.876 321 D CB 2.299 43.079 40.800 -0.032 0.000 1.334 321 D HN 0.463 nan 8.370 nan 0.000 0.540 322 A N 3.279 126.094 122.820 -0.009 0.000 2.125 322 A HA -0.129 4.089 4.320 -0.170 0.000 0.219 322 A C 1.256 178.842 177.584 0.003 0.000 1.156 322 A CA 1.081 53.123 52.037 0.008 0.000 0.671 322 A CB 0.058 19.070 19.000 0.020 0.000 0.794 322 A HN 0.494 nan 8.150 nan 0.000 0.459 323 D N -1.360 119.012 120.400 -0.046 0.000 2.340 323 D HA 0.164 4.702 4.640 -0.170 0.000 0.220 323 D C -0.390 175.847 176.300 -0.106 0.000 1.039 323 D CA 0.352 54.297 54.000 -0.090 0.000 0.866 323 D CB 0.396 41.082 40.800 -0.190 0.000 0.913 323 D HN 0.297 nan 8.370 nan 0.000 0.523 324 L N 1.799 122.993 121.223 -0.048 0.000 2.388 324 L HA 0.391 4.629 4.340 -0.170 0.000 0.267 324 L C -0.773 176.119 176.870 0.037 0.000 0.995 324 L CA -0.666 54.165 54.840 -0.015 0.000 0.864 324 L CB 0.687 42.750 42.059 0.006 0.000 1.216 324 L HN -0.091 nan 8.230 nan 0.000 0.430 325 I N 1.176 121.777 120.570 0.052 0.000 2.894 325 I HA 0.695 4.763 4.170 -0.170 0.000 0.302 325 I C -0.725 175.446 176.117 0.089 0.000 1.188 325 I CA -0.917 60.440 61.300 0.095 0.000 1.014 325 I CB 2.149 40.230 38.000 0.136 0.000 1.242 325 I HN 0.525 nan 8.210 nan 0.000 0.430 326 N N 3.281 122.050 118.700 0.115 0.000 2.418 326 N HA 0.419 5.056 4.740 -0.170 0.000 0.283 326 N C 0.877 176.490 175.510 0.172 0.000 1.267 326 N CA -0.085 53.018 53.050 0.089 0.000 0.975 326 N CB 0.447 38.991 38.487 0.095 0.000 1.167 326 N HN 0.818 nan 8.380 nan 0.000 0.581 327 A N -1.180 121.726 122.820 0.145 0.000 2.019 327 A HA 0.066 4.284 4.320 -0.170 0.000 0.219 327 A C 1.791 179.517 177.584 0.235 0.000 1.164 327 A CA 1.480 53.688 52.037 0.285 0.000 0.644 327 A CB -1.487 17.620 19.000 0.179 0.000 0.805 327 A HN 0.802 nan 8.150 nan 0.000 0.449 328 G N -1.440 107.445 108.800 0.142 0.000 3.026 328 G HA2 0.228 4.086 3.960 -0.170 0.000 0.208 328 G HA3 0.228 4.086 3.960 -0.170 0.000 0.208 328 G C 0.592 175.538 174.900 0.076 0.000 1.169 328 G CA 0.442 45.586 45.100 0.074 0.000 0.788 328 G HN 0.325 nan 8.290 nan 0.000 0.533 329 K N -0.342 120.143 120.400 0.142 0.000 3.341 329 K HA -0.170 4.048 4.320 -0.170 0.000 0.305 329 K C -0.057 176.601 176.600 0.096 0.000 1.270 329 K CA 0.949 57.309 56.287 0.122 0.000 0.897 329 K CB -1.840 30.683 32.500 0.038 0.000 1.264 329 K HN 0.649 nan 8.250 nan 0.000 0.468 330 E N 1.172 121.440 120.200 0.113 0.000 2.266 330 E HA 0.198 4.446 4.350 -0.170 0.000 0.277 330 E C 0.247 176.915 176.600 0.113 0.000 1.018 330 E CA -0.329 56.124 56.400 0.089 0.000 0.840 330 E CB 0.750 30.526 29.700 0.127 0.000 1.082 330 E HN 0.214 nan 8.360 nan 0.000 0.395 331 T N -0.424 114.171 114.554 0.068 0.000 2.853 331 T HA 0.300 4.548 4.350 -0.170 0.000 0.298 331 T C 0.404 175.202 174.700 0.163 0.000 0.978 331 T CA -0.759 61.390 62.100 0.081 0.000 1.152 331 T CB 0.080 68.971 68.868 0.038 0.000 0.914 331 T HN 0.310 nan 8.240 nan 0.000 0.539 332 V N -0.005 119.994 119.914 0.142 0.000 3.119 332 V HA 0.995 5.013 4.120 -0.170 0.000 0.309 332 V C -0.006 176.135 176.094 0.078 0.000 1.304 332 V CA -0.612 61.777 62.300 0.148 0.000 1.057 332 V CB 1.481 33.364 31.823 0.101 0.000 1.150 332 V HN 1.231 nan 8.190 nan 0.000 0.474 333 T N -1.231 113.345 114.554 0.037 0.000 2.865 333 T HA 0.855 5.103 4.350 -0.170 0.000 0.294 333 T C -0.569 174.125 174.700 -0.011 0.000 1.119 333 T CA -0.120 61.992 62.100 0.020 0.000 1.007 333 T CB 1.419 70.292 68.868 0.009 0.000 1.225 333 T HN 2.154 nan 8.240 nan 0.000 0.515 334 V N -0.702 119.201 119.914 -0.019 0.000 2.864 334 V HA 0.810 4.828 4.120 -0.170 0.000 0.314 334 V C -0.618 175.438 176.094 -0.062 0.000 1.073 334 V CA -1.328 60.930 62.300 -0.071 0.000 0.956 334 V CB 1.238 32.969 31.823 -0.153 0.000 1.023 334 V HN 1.014 nan 8.190 nan 0.000 0.435 335 L N 2.849 124.030 121.223 -0.070 0.000 2.399 335 L HA 0.559 4.796 4.340 -0.170 0.000 0.265 335 L C -2.044 174.797 176.870 -0.048 0.000 1.089 335 L CA -1.912 52.897 54.840 -0.051 0.000 0.802 335 L CB 1.575 43.607 42.059 -0.045 0.000 1.180 335 L HN 0.518 nan 8.230 nan 0.000 0.454 336 P HA 0.048 nan 4.420 nan 0.000 0.264 336 P C 0.519 177.805 177.300 -0.023 0.000 1.193 336 P CA 0.533 63.618 63.100 -0.024 0.000 0.763 336 P CB 0.953 32.645 31.700 -0.013 0.000 0.810 337 G N 1.442 110.223 108.800 -0.031 0.000 2.184 337 G HA2 -0.049 3.809 3.960 -0.170 0.000 0.206 337 G HA3 -0.049 3.809 3.960 -0.170 0.000 0.206 337 G C 0.307 175.174 174.900 -0.055 0.000 0.995 337 G CA -0.006 45.076 45.100 -0.029 0.000 0.651 337 G HN 0.864 nan 8.290 nan 0.000 0.511 338 A N -0.037 122.727 122.820 -0.093 0.000 2.313 338 A HA 0.888 5.106 4.320 -0.170 0.000 0.261 338 A C 0.734 178.188 177.584 -0.216 0.000 1.090 338 A CA 0.874 52.812 52.037 -0.165 0.000 0.807 338 A CB 0.786 19.637 19.000 -0.248 0.000 1.055 338 A HN 2.012 nan 8.150 nan 0.000 0.492 339 S N -0.793 114.752 115.700 -0.259 0.000 2.564 339 S HA 0.748 5.116 4.470 -0.170 0.000 0.274 339 S C -1.343 173.066 174.600 -0.318 0.000 1.124 339 S CA -0.618 57.468 58.200 -0.191 0.000 0.869 339 S CB 0.859 64.068 63.200 0.015 0.000 1.105 339 S HN 0.533 nan 8.310 nan 0.000 0.472 340 Y N 0.968 121.229 120.300 -0.065 0.000 2.509 340 Y HA 0.835 5.286 4.550 -0.165 0.000 0.341 340 Y C -0.242 175.536 175.900 -0.204 0.000 1.038 340 Y CA -1.064 56.846 58.100 -0.316 0.000 1.089 340 Y CB 1.683 39.992 38.460 -0.252 0.000 1.241 340 Y HN 0.887 nan 8.280 nan 0.000 0.468 341 F N -2.181 117.747 119.950 -0.038 0.000 2.741 341 F HA 0.631 5.074 4.527 -0.140 0.000 0.311 341 F C -0.589 175.081 175.800 -0.217 0.000 1.149 341 F CA -1.719 56.189 58.000 -0.154 0.000 0.930 341 F CB 0.337 39.238 39.000 -0.165 0.000 1.312 341 F HN 0.365 nan 8.300 nan 0.000 0.450 342 S N 0.083 115.749 115.700 -0.056 0.000 2.589 342 S HA 0.209 4.577 4.470 -0.170 0.000 0.265 342 S C 0.762 175.254 174.600 -0.180 0.000 1.342 342 S CA 0.020 58.097 58.200 -0.205 0.000 1.005 342 S CB 1.149 64.209 63.200 -0.233 0.000 0.909 342 S HN 0.728 nan 8.310 nan 0.000 0.555 343 S N 1.515 117.001 115.700 -0.357 0.000 2.383 343 S HA -0.146 4.222 4.470 -0.170 0.000 0.229 343 S C 1.779 176.279 174.600 -0.166 0.000 1.030 343 S CA 1.436 59.396 58.200 -0.400 0.000 1.002 343 S CB -0.651 61.935 63.200 -1.022 0.000 0.829 343 S HN 0.938 nan 8.310 nan 0.000 0.467 344 D N 1.257 121.537 120.400 -0.199 0.000 2.149 344 D HA -0.138 4.400 4.640 -0.170 0.000 0.201 344 D C 1.787 178.060 176.300 -0.046 0.000 0.972 344 D CA 1.098 55.051 54.000 -0.078 0.000 0.835 344 D CB -0.484 40.240 40.800 -0.127 0.000 0.966 344 D HN 0.361 nan 8.370 nan 0.000 0.476 345 E N 1.072 121.226 120.200 -0.076 0.000 2.152 345 E HA -0.120 4.128 4.350 -0.170 0.000 0.192 345 E C 2.019 178.522 176.600 -0.162 0.000 0.983 345 E CA 1.150 57.481 56.400 -0.114 0.000 0.818 345 E CB -0.397 29.241 29.700 -0.104 0.000 0.758 345 E HN 0.150 nan 8.360 nan 0.000 0.467 346 S N -1.249 114.429 115.700 -0.037 0.000 2.368 346 S HA -0.079 4.289 4.470 -0.170 0.000 0.224 346 S C 1.461 175.874 174.600 -0.311 0.000 1.029 346 S CA 1.031 59.180 58.200 -0.085 0.000 0.988 346 S CB -0.390 62.764 63.200 -0.077 0.000 0.838 346 S HN 0.362 nan 8.310 nan 0.000 0.462 347 F N 1.449 121.380 119.950 -0.031 0.000 2.615 347 F HA 0.388 4.817 4.527 -0.164 0.000 0.297 347 F C 2.300 178.089 175.800 -0.019 0.000 1.124 347 F CA 0.299 58.291 58.000 -0.013 0.000 1.451 347 F CB -0.557 38.440 39.000 -0.005 0.000 1.103 347 F HN 0.256 nan 8.300 nan 0.000 0.569 348 A N -0.114 122.745 122.820 0.065 0.000 1.898 348 A HA -0.197 4.021 4.320 -0.170 0.000 0.216 348 A C 2.281 179.896 177.584 0.051 0.000 1.181 348 A CA 1.482 53.535 52.037 0.028 0.000 0.620 348 A CB -0.667 18.303 19.000 -0.050 0.000 0.819 348 A HN 0.362 nan 8.150 nan 0.000 0.442 349 M N -0.640 118.938 119.600 -0.035 0.000 2.117 349 M HA -0.109 4.269 4.480 -0.170 0.000 0.262 349 M C 1.920 178.264 176.300 0.074 0.000 1.065 349 M CA 1.778 57.078 55.300 -0.001 0.000 1.114 349 M CB -0.257 32.178 32.600 -0.275 0.000 1.361 349 M HN 0.450 nan 8.290 nan 0.000 0.408 350 I N -1.015 119.569 120.570 0.023 0.000 2.277 350 I HA -0.248 3.820 4.170 -0.170 0.000 0.243 350 I C 2.596 178.771 176.117 0.097 0.000 1.094 350 I CA 0.945 62.282 61.300 0.062 0.000 1.393 350 I CB -0.483 37.564 38.000 0.079 0.000 1.078 350 I HN 0.301 nan 8.210 nan 0.000 0.417 351 R N 1.142 121.725 120.500 0.137 0.000 2.115 351 R HA -0.108 4.130 4.340 -0.170 0.000 0.230 351 R C 2.111 178.451 176.300 0.065 0.000 1.111 351 R CA 1.446 57.624 56.100 0.129 0.000 0.976 351 R CB -0.355 30.041 30.300 0.161 0.000 0.870 351 R HN 0.402 nan 8.270 nan 0.000 0.445 352 G N -0.955 107.862 108.800 0.029 0.000 2.744 352 G HA2 0.039 3.897 3.960 -0.170 0.000 0.211 352 G HA3 0.039 3.897 3.960 -0.170 0.000 0.211 352 G C 0.791 175.506 174.900 -0.309 0.000 1.143 352 G CA 0.453 45.494 45.100 -0.099 0.000 0.788 352 G HN 0.548 nan 8.290 nan 0.000 0.534 353 G N -0.183 108.508 108.800 -0.182 0.000 2.160 353 G HA2 -0.262 3.596 3.960 -0.170 0.000 0.244 353 G HA3 -0.262 3.596 3.960 -0.170 0.000 0.244 353 G C 0.766 175.519 174.900 -0.245 0.000 1.022 353 G CA 0.453 45.450 45.100 -0.172 0.000 0.741 353 G HN 0.584 nan 8.290 nan 0.000 0.508 354 H N -1.158 117.883 119.070 -0.049 0.000 2.548 354 H HA 0.179 4.662 4.556 -0.123 0.000 0.268 354 H C 1.376 176.658 175.328 -0.076 0.000 0.975 354 H CA 0.954 56.943 56.048 -0.098 0.000 1.195 354 H CB 0.481 30.132 29.762 -0.185 0.000 1.397 354 H HN 0.338 nan 8.280 nan 0.000 0.572 355 V N 2.260 122.212 119.914 0.064 0.000 2.498 355 V HA 0.011 4.028 4.120 -0.170 0.000 0.279 355 V C 0.819 176.984 176.094 0.119 0.000 1.048 355 V CA -0.132 62.234 62.300 0.110 0.000 0.967 355 V CB 1.443 33.321 31.823 0.092 0.000 0.988 355 V HN 0.368 nan 8.190 nan 0.000 0.473 356 N N 3.055 121.862 118.700 0.178 0.000 2.171 356 N HA 0.044 4.682 4.740 -0.170 0.000 0.184 356 N C 0.069 175.638 175.510 0.099 0.000 1.021 356 N CA 0.529 53.661 53.050 0.136 0.000 0.854 356 N CB 0.192 38.776 38.487 0.161 0.000 0.994 356 N HN 0.499 nan 8.380 nan 0.000 0.426 357 L N 0.060 121.351 121.223 0.113 0.000 2.408 357 L HA 0.449 4.687 4.340 -0.170 0.000 0.268 357 L C -1.442 175.481 176.870 0.090 0.000 0.986 357 L CA -0.280 54.610 54.840 0.083 0.000 0.820 357 L CB 2.428 44.528 42.059 0.069 0.000 1.303 357 L HN -0.251 nan 8.230 nan 0.000 0.411 358 T N 6.187 120.781 114.554 0.067 0.000 2.815 358 T HA 0.571 4.819 4.350 -0.170 0.000 0.289 358 T C -0.818 173.913 174.700 0.051 0.000 1.000 358 T CA -0.166 61.977 62.100 0.071 0.000 0.958 358 T CB 0.885 69.797 68.868 0.073 0.000 0.944 358 T HN 0.691 nan 8.240 nan 0.000 0.442 359 M N 6.296 125.930 119.600 0.057 0.000 2.197 359 M HA 0.749 5.127 4.480 -0.170 0.000 0.301 359 M C -1.688 174.646 176.300 0.056 0.000 0.987 359 M CA -0.804 54.517 55.300 0.033 0.000 0.921 359 M CB 0.921 33.518 32.600 -0.005 0.000 1.569 359 M HN 0.712 nan 8.290 nan 0.000 0.431 360 L N 1.817 123.070 121.223 0.050 0.000 2.630 360 L HA 1.038 5.276 4.340 -0.170 0.000 0.258 360 L C -0.405 176.496 176.870 0.051 0.000 1.072 360 L CA -1.083 53.794 54.840 0.061 0.000 0.885 360 L CB 1.333 43.436 42.059 0.073 0.000 1.502 360 L HN 0.657 nan 8.230 nan 0.000 0.406 361 G N -0.517 108.317 108.800 0.056 0.000 2.557 361 G HA2 0.774 4.632 3.960 -0.170 0.000 0.292 361 G HA3 0.774 4.632 3.960 -0.170 0.000 0.292 361 G C -0.863 174.068 174.900 0.052 0.000 1.237 361 G CA -0.083 45.046 45.100 0.048 0.000 0.978 361 G HN 1.244 nan 8.290 nan 0.000 0.498 362 A N -0.920 121.924 122.820 0.041 0.000 2.608 362 A HA 0.556 4.774 4.320 -0.170 0.000 0.292 362 A C 0.428 178.028 177.584 0.027 0.000 1.066 362 A CA -0.489 51.574 52.037 0.044 0.000 0.676 362 A CB 0.900 19.921 19.000 0.034 0.000 1.277 362 A HN 0.536 nan 8.150 nan 0.000 0.413 363 M N -0.213 119.404 119.600 0.028 0.000 2.447 363 M HA 0.126 4.504 4.480 -0.170 0.000 0.266 363 M C 0.364 176.663 176.300 -0.001 0.000 1.120 363 M CA 1.244 56.550 55.300 0.011 0.000 1.166 363 M CB 0.112 32.715 32.600 0.005 0.000 1.349 363 M HN 0.714 nan 8.290 nan 0.000 0.463 364 Q N 0.067 119.868 119.800 0.002 0.000 2.379 364 Q HA 0.630 4.868 4.340 -0.170 0.000 0.278 364 Q C -1.501 174.489 176.000 -0.016 0.000 1.068 364 Q CA -0.627 55.168 55.803 -0.013 0.000 0.816 364 Q CB 3.698 32.431 28.738 -0.008 0.000 1.387 364 Q HN -0.037 nan 8.270 nan 0.000 0.413 365 V N 1.143 121.027 119.914 -0.049 0.000 2.760 365 V HA 0.525 4.543 4.120 -0.170 0.000 0.309 365 V C -0.325 175.720 176.094 -0.082 0.000 1.077 365 V CA -0.641 61.624 62.300 -0.058 0.000 0.910 365 V CB 2.039 33.809 31.823 -0.088 0.000 1.008 365 V HN 0.943 nan 8.190 nan 0.000 0.424 366 S N 2.974 118.640 115.700 -0.057 0.000 2.730 366 S HA 0.436 4.804 4.470 -0.170 0.000 0.284 366 S C 0.985 175.520 174.600 -0.108 0.000 1.153 366 S CA -0.324 57.841 58.200 -0.058 0.000 0.995 366 S CB 1.533 64.735 63.200 0.002 0.000 1.058 366 S HN 0.734 nan 8.310 nan 0.000 0.552 367 K N -0.478 119.846 120.400 -0.127 0.000 2.152 367 K HA -0.111 4.107 4.320 -0.170 0.000 0.206 367 K C 0.324 176.669 176.600 -0.425 0.000 1.048 367 K CA 1.568 57.687 56.287 -0.281 0.000 0.933 367 K CB -0.306 32.027 32.500 -0.279 0.000 0.721 367 K HN 0.746 nan 8.250 nan 0.000 0.447 368 Y N -0.544 119.738 120.300 -0.029 0.000 2.658 368 Y HA 0.259 4.706 4.550 -0.171 0.000 0.276 368 Y C 0.884 176.778 175.900 -0.011 0.000 1.167 368 Y CA 0.167 58.259 58.100 -0.014 0.000 1.230 368 Y CB 1.175 39.631 38.460 -0.007 0.000 1.144 368 Y HN 0.293 nan 8.280 nan 0.000 0.529 369 G N -0.284 108.541 108.800 0.040 0.000 2.141 369 G HA2 -0.236 3.622 3.960 -0.170 0.000 0.231 369 G HA3 -0.236 3.622 3.960 -0.170 0.000 0.231 369 G C -0.366 174.559 174.900 0.040 0.000 0.984 369 G CA -0.237 44.884 45.100 0.035 0.000 0.660 369 G HN 0.239 nan 8.290 nan 0.000 0.525 370 D N -0.106 120.319 120.400 0.041 0.000 2.372 370 D HA 0.515 5.053 4.640 -0.170 0.000 0.243 370 D C 0.351 176.670 176.300 0.032 0.000 1.121 370 D CA 0.101 54.124 54.000 0.039 0.000 0.898 370 D CB 1.905 42.726 40.800 0.035 0.000 1.202 370 D HN 0.307 nan 8.370 nan 0.000 0.428 371 L N 0.875 122.128 121.223 0.050 0.000 2.354 371 L HA 0.685 4.923 4.340 -0.170 0.000 0.269 371 L C -1.348 175.583 176.870 0.101 0.000 1.005 371 L CA -0.765 54.113 54.840 0.063 0.000 0.819 371 L CB 1.880 43.981 42.059 0.070 0.000 1.311 371 L HN 0.393 nan 8.230 nan 0.000 0.423 372 A N 3.332 126.212 122.820 0.100 0.000 2.499 372 A HA 0.634 4.852 4.320 -0.170 0.000 0.280 372 A C -0.755 176.902 177.584 0.121 0.000 1.135 372 A CA -0.230 51.885 52.037 0.129 0.000 0.744 372 A CB 0.247 19.281 19.000 0.057 0.000 1.213 372 A HN 0.818 nan 8.150 nan 0.000 0.434 373 N N 0.749 119.579 118.700 0.217 0.000 2.193 373 N HA 0.002 4.640 4.740 -0.170 0.000 0.236 373 N C 0.297 175.959 175.510 0.253 0.000 1.347 373 N CA 0.138 53.293 53.050 0.175 0.000 0.812 373 N CB -0.083 38.495 38.487 0.151 0.000 1.297 373 N HN 0.773 nan 8.380 nan 0.000 0.499 374 W N -0.197 121.142 121.300 0.065 0.000 2.868 374 W HA 0.568 5.127 4.660 -0.168 0.000 0.320 374 W C -0.496 176.076 176.519 0.088 0.000 1.076 374 W CA -0.357 57.040 57.345 0.087 0.000 1.576 374 W CB 0.207 29.721 29.460 0.090 0.000 1.030 374 W HN -0.026 nan 8.180 nan 0.000 0.558 375 M N 1.348 120.532 119.600 -0.693 0.000 2.465 375 M HA 0.504 4.882 4.480 -0.170 0.000 0.284 375 M C -2.326 173.728 176.300 -0.411 0.000 1.212 375 M CA -0.538 54.369 55.300 -0.655 0.000 0.910 375 M CB 2.625 34.451 32.600 -1.290 0.000 1.725 375 M HN -0.119 nan 8.290 nan 0.000 0.477 376 I N 4.450 124.876 120.570 -0.240 0.000 2.493 376 I HA 0.374 4.442 4.170 -0.170 0.000 0.279 376 I C -2.350 173.695 176.117 -0.120 0.000 1.045 376 I CA -1.833 59.375 61.300 -0.153 0.000 1.106 376 I CB 1.768 39.714 38.000 -0.090 0.000 1.216 376 I HN 0.425 nan 8.210 nan 0.000 0.459 377 P HA -0.054 nan 4.420 nan 0.000 0.263 377 P C 1.042 178.315 177.300 -0.045 0.000 1.168 377 P CA 0.968 64.027 63.100 -0.067 0.000 0.759 377 P CB 0.494 32.159 31.700 -0.059 0.000 0.782 378 G N 2.367 111.152 108.800 -0.025 0.000 2.180 378 G HA2 -0.340 3.518 3.960 -0.170 0.000 0.263 378 G HA3 -0.340 3.518 3.960 -0.170 0.000 0.263 378 G C 0.706 175.565 174.900 -0.069 0.000 0.989 378 G CA 1.061 46.130 45.100 -0.051 0.000 0.692 378 G HN 0.598 nan 8.290 nan 0.000 0.526 379 K N -2.359 118.005 120.400 -0.060 0.000 2.826 379 K HA 0.373 4.591 4.320 -0.170 0.000 0.195 379 K C -0.245 176.332 176.600 -0.038 0.000 1.516 379 K CA -0.035 56.221 56.287 -0.052 0.000 1.213 379 K CB 0.653 33.126 32.500 -0.044 0.000 1.762 379 K HN 0.245 nan 8.250 nan 0.000 0.583 380 L N 1.869 123.071 121.223 -0.035 0.000 2.457 380 L HA 0.386 4.623 4.340 -0.170 0.000 0.266 380 L C -1.722 175.146 176.870 -0.003 0.000 0.979 380 L CA -0.532 54.303 54.840 -0.009 0.000 0.857 380 L CB 2.046 44.100 42.059 -0.009 0.000 1.213 380 L HN -0.153 nan 8.230 nan 0.000 0.418 381 V N 6.040 125.995 119.914 0.068 0.000 2.383 381 V HA 0.439 4.456 4.120 -0.170 0.000 0.264 381 V C 0.356 176.587 176.094 0.229 0.000 1.001 381 V CA -0.490 61.901 62.300 0.153 0.000 0.828 381 V CB 0.709 32.684 31.823 0.253 0.000 1.069 381 V HN 0.615 nan 8.190 nan 0.000 0.451 382 K N 1.997 122.482 120.400 0.142 0.000 2.374 382 K HA 0.511 4.729 4.320 -0.170 0.000 0.202 382 K C 0.827 177.409 176.600 -0.031 0.000 1.040 382 K CA 0.565 56.841 56.287 -0.018 0.000 1.085 382 K CB 1.509 33.909 32.500 -0.167 0.000 0.873 382 K HN 0.899 nan 8.250 nan 0.000 0.539 383 G N 2.039 110.993 108.800 0.256 0.000 2.619 383 G HA2 -0.182 3.676 3.960 -0.170 0.000 0.686 383 G HA3 -0.182 3.676 3.960 -0.170 0.000 0.686 383 G C 0.322 175.509 174.900 0.479 0.000 1.256 383 G CA -0.150 45.146 45.100 0.326 0.000 0.826 383 G HN 0.014 nan 8.290 nan 0.000 0.619 384 M N 0.590 120.347 119.600 0.262 0.000 2.465 384 M HA 0.400 4.778 4.480 -0.170 0.000 0.249 384 M C 1.483 177.863 176.300 0.133 0.000 1.130 384 M CA 1.849 57.226 55.300 0.128 0.000 1.067 384 M CB -1.199 31.123 32.600 -0.462 0.000 1.394 384 M HN 2.779 nan 8.290 nan 0.000 0.483 385 G N 1.555 110.460 108.800 0.176 0.000 2.582 385 G HA2 -0.301 3.557 3.960 -0.170 0.000 0.288 385 G HA3 -0.301 3.557 3.960 -0.170 0.000 0.288 385 G C 0.571 175.543 174.900 0.120 0.000 1.247 385 G CA 0.279 45.482 45.100 0.171 0.000 0.972 385 G HN 0.847 nan 8.290 nan 0.000 0.557 386 G N -0.085 108.838 108.800 0.204 0.000 3.284 386 G HA2 0.571 4.429 3.960 -0.170 0.000 0.236 386 G HA3 0.571 4.429 3.960 -0.170 0.000 0.236 386 G C 1.549 176.566 174.900 0.195 0.000 1.158 386 G CA 1.658 46.907 45.100 0.248 0.000 0.774 386 G HN 1.685 nan 8.290 nan 0.000 0.545 387 A N 0.764 123.654 122.820 0.117 0.000 1.972 387 A HA -0.021 4.197 4.320 -0.170 0.000 0.219 387 A C 2.304 179.918 177.584 0.050 0.000 1.169 387 A CA 1.297 53.391 52.037 0.096 0.000 0.635 387 A CB -0.264 18.797 19.000 0.101 0.000 0.810 387 A HN 0.424 nan 8.150 nan 0.000 0.446 388 M N -0.764 118.821 119.600 -0.025 0.000 2.200 388 M HA -0.098 4.280 4.480 -0.170 0.000 0.265 388 M C 1.310 177.623 176.300 0.023 0.000 1.066 388 M CA 1.291 56.562 55.300 -0.048 0.000 1.127 388 M CB -0.492 32.017 32.600 -0.151 0.000 1.379 388 M HN 0.375 nan 8.290 nan 0.000 0.420 389 D N 0.773 121.206 120.400 0.056 0.000 2.123 389 D HA -0.072 4.466 4.640 -0.170 0.000 0.200 389 D C 2.094 178.501 176.300 0.178 0.000 0.976 389 D CA 1.182 55.264 54.000 0.137 0.000 0.831 389 D CB -0.193 40.737 40.800 0.217 0.000 0.974 389 D HN 0.332 nan 8.370 nan 0.000 0.469 390 L N 1.013 122.351 121.223 0.193 0.000 2.189 390 L HA -0.153 4.085 4.340 -0.170 0.000 0.214 390 L C 2.219 179.153 176.870 0.106 0.000 1.097 390 L CA 0.857 55.788 54.840 0.152 0.000 0.764 390 L CB -0.147 41.999 42.059 0.146 0.000 0.900 390 L HN 0.044 nan 8.230 nan 0.000 0.436 391 V N -5.424 114.544 119.914 0.090 0.000 3.427 391 V HA 0.152 4.170 4.120 -0.170 0.000 0.305 391 V C 1.921 178.054 176.094 0.065 0.000 1.412 391 V CA 0.498 62.841 62.300 0.071 0.000 1.086 391 V CB 0.265 32.127 31.823 0.064 0.000 0.964 391 V HN 0.354 nan 8.190 nan 0.000 0.439 392 S N -0.149 115.595 115.700 0.073 0.000 2.461 392 S HA 0.067 4.435 4.470 -0.170 0.000 0.228 392 S C 1.243 175.877 174.600 0.056 0.000 1.005 392 S CA 0.896 59.137 58.200 0.067 0.000 0.942 392 S CB -0.268 62.983 63.200 0.084 0.000 0.776 392 S HN 0.636 nan 8.310 nan 0.000 0.514 393 S N 0.479 116.213 115.700 0.057 0.000 2.499 393 S HA 0.678 5.045 4.470 -0.170 0.000 0.279 393 S C 1.068 175.685 174.600 0.030 0.000 1.219 393 S CA -0.211 58.013 58.200 0.040 0.000 1.062 393 S CB 1.123 64.338 63.200 0.026 0.000 0.978 393 S HN 0.504 nan 8.310 nan 0.000 0.489 394 A N 4.998 127.832 122.820 0.023 0.000 2.066 394 A HA 0.036 4.254 4.320 -0.170 0.000 0.218 394 A C 1.863 179.458 177.584 0.018 0.000 1.157 394 A CA 1.002 53.053 52.037 0.022 0.000 0.670 394 A CB -0.257 18.755 19.000 0.021 0.000 0.804 394 A HN 0.895 nan 8.150 nan 0.000 0.453 395 K N -0.300 120.104 120.400 0.006 0.000 2.366 395 K HA 0.027 4.245 4.320 -0.170 0.000 0.198 395 K C -0.192 176.415 176.600 0.012 0.000 1.044 395 K CA 0.602 56.889 56.287 0.000 0.000 0.973 395 K CB 0.044 32.526 32.500 -0.031 0.000 0.767 395 K HN 0.322 nan 8.250 nan 0.000 0.475 396 T N 1.906 116.472 114.554 0.019 0.000 2.806 396 T HA 0.114 4.362 4.350 -0.170 0.000 0.290 396 T C -0.315 174.408 174.700 0.038 0.000 0.966 396 T CA -0.509 61.612 62.100 0.035 0.000 1.060 396 T CB 1.531 70.424 68.868 0.042 0.000 0.927 396 T HN 0.022 nan 8.240 nan 0.000 0.485 397 K N 3.064 123.488 120.400 0.039 0.000 2.312 397 K HA 0.396 4.614 4.320 -0.170 0.000 0.287 397 K C -1.010 175.608 176.600 0.030 0.000 1.062 397 K CA -0.468 55.838 56.287 0.031 0.000 0.934 397 K CB 0.432 32.947 32.500 0.024 0.000 1.027 397 K HN 0.321 nan 8.250 nan 0.000 0.478 398 V N 5.545 125.476 119.914 0.029 0.000 2.370 398 V HA 0.277 4.295 4.120 -0.170 0.000 0.283 398 V C -0.500 175.603 176.094 0.016 0.000 1.023 398 V CA -0.819 61.498 62.300 0.029 0.000 0.857 398 V CB 1.528 33.373 31.823 0.038 0.000 0.985 398 V HN 0.538 nan 8.190 nan 0.000 0.443 399 V N 5.780 125.697 119.914 0.005 0.000 2.555 399 V HA 0.535 4.553 4.120 -0.170 0.000 0.302 399 V C -0.225 175.869 176.094 0.001 0.000 1.038 399 V CA -0.657 61.637 62.300 -0.009 0.000 0.887 399 V CB 2.146 33.940 31.823 -0.048 0.000 0.991 399 V HN 0.565 nan 8.190 nan 0.000 0.434 400 V N 3.576 123.492 119.914 0.004 0.000 2.459 400 V HA 0.574 4.592 4.120 -0.170 0.000 0.295 400 V C 0.235 176.331 176.094 0.005 0.000 1.029 400 V CA -0.412 61.894 62.300 0.010 0.000 0.874 400 V CB 2.255 34.083 31.823 0.008 0.000 0.985 400 V HN 1.038 nan 8.190 nan 0.000 0.438 401 T N 3.940 118.499 114.554 0.009 0.000 2.770 401 T HA 0.855 5.103 4.350 -0.170 0.000 0.283 401 T C -0.659 174.047 174.700 0.010 0.000 0.988 401 T CA -0.633 61.470 62.100 0.006 0.000 0.957 401 T CB 1.175 70.047 68.868 0.007 0.000 0.930 401 T HN 0.834 nan 8.240 nan 0.000 0.443 402 M N 0.335 119.938 119.600 0.005 0.000 2.694 402 M HA 0.562 4.940 4.480 -0.170 0.000 0.276 402 M C -1.334 174.969 176.300 0.005 0.000 1.167 402 M CA -0.969 54.333 55.300 0.003 0.000 0.849 402 M CB 1.533 34.130 32.600 -0.006 0.000 1.705 402 M HN 0.404 nan 8.290 nan 0.000 0.504 403 E N 0.811 121.016 120.200 0.009 0.000 2.436 403 E HA -0.027 4.221 4.350 -0.170 0.000 0.262 403 E C 0.062 176.689 176.600 0.046 0.000 1.063 403 E CA 0.413 56.828 56.400 0.026 0.000 0.944 403 E CB 0.738 30.452 29.700 0.023 0.000 0.950 403 E HN 0.758 nan 8.360 nan 0.000 0.444 404 H N 0.839 119.917 119.070 0.014 0.000 2.326 404 H HA -0.014 4.440 4.556 -0.170 0.000 0.301 404 H C 0.026 175.387 175.328 0.055 0.000 1.081 404 H CA 1.441 57.516 56.048 0.044 0.000 1.334 404 H CB 0.500 30.294 29.762 0.052 0.000 1.385 404 H HN 0.188 nan 8.280 nan 0.000 0.504 405 S N -1.299 114.508 115.700 0.178 0.000 2.671 405 S HA 0.722 5.090 4.470 -0.170 0.000 0.299 405 S C -0.676 173.965 174.600 0.067 0.000 1.116 405 S CA -0.515 57.764 58.200 0.133 0.000 0.912 405 S CB 2.064 65.370 63.200 0.176 0.000 1.130 405 S HN 0.539 nan 8.310 nan 0.000 0.501 406 A N 1.187 124.033 122.820 0.043 0.000 2.274 406 A HA 0.653 4.871 4.320 -0.170 0.000 0.297 406 A C -0.187 177.404 177.584 0.012 0.000 1.191 406 A CA -0.575 51.474 52.037 0.020 0.000 0.889 406 A CB 0.085 19.090 19.000 0.008 0.000 1.294 406 A HN 0.616 nan 8.150 nan 0.000 0.506 407 K N -0.375 120.027 120.400 0.002 0.000 2.527 407 K HA 0.217 4.434 4.320 -0.170 0.000 0.278 407 K C 1.054 177.647 176.600 -0.011 0.000 0.981 407 K CA 1.360 57.645 56.287 -0.003 0.000 1.009 407 K CB -0.173 32.323 32.500 -0.006 0.000 0.895 407 K HN 1.700 nan 8.250 nan 0.000 0.493 408 G N 2.170 110.963 108.800 -0.011 0.000 2.160 408 G HA2 -0.369 3.489 3.960 -0.170 0.000 0.251 408 G HA3 -0.369 3.489 3.960 -0.170 0.000 0.251 408 G C 0.329 175.211 174.900 -0.030 0.000 1.008 408 G CA 0.720 45.807 45.100 -0.020 0.000 0.724 408 G HN 0.854 nan 8.290 nan 0.000 0.514 409 N N -2.080 116.613 118.700 -0.011 0.000 2.740 409 N HA -0.058 4.580 4.740 -0.170 0.000 0.248 409 N C 0.527 175.998 175.510 -0.065 0.000 1.062 409 N CA 1.967 55.016 53.050 -0.001 0.000 0.704 409 N CB -1.187 37.302 38.487 0.002 0.000 0.968 409 N HN 1.929 nan 8.380 nan 0.000 0.547 410 A N 0.942 123.728 122.820 -0.055 0.000 2.354 410 A HA 0.337 4.555 4.320 -0.170 0.000 0.281 410 A C -0.065 177.514 177.584 -0.009 0.000 1.174 410 A CA -0.256 51.722 52.037 -0.098 0.000 0.828 410 A CB 0.010 18.979 19.000 -0.051 0.000 1.099 410 A HN 0.565 nan 8.150 nan 0.000 0.516 411 H N 1.393 120.475 119.070 0.021 0.000 3.064 411 H HA 0.017 4.471 4.556 -0.170 0.000 0.329 411 H C 0.757 176.073 175.328 -0.020 0.000 1.020 411 H CA 0.483 56.538 56.048 0.012 0.000 1.402 411 H CB 0.854 30.624 29.762 0.012 0.000 1.379 411 H HN 0.733 nan 8.280 nan 0.000 0.594 412 K N 2.358 122.807 120.400 0.082 0.000 2.464 412 K HA 0.236 4.453 4.320 -0.170 0.000 0.206 412 K C -0.169 176.387 176.600 -0.074 0.000 1.186 412 K CA 0.201 56.483 56.287 -0.008 0.000 0.990 412 K CB 1.014 33.494 32.500 -0.033 0.000 1.003 412 K HN 0.436 nan 8.250 nan 0.000 0.562 413 I N 3.353 123.843 120.570 -0.133 0.000 2.339 413 I HA 0.325 4.393 4.170 -0.170 0.000 0.290 413 I C -0.212 175.802 176.117 -0.172 0.000 0.994 413 I CA -0.594 60.573 61.300 -0.221 0.000 1.191 413 I CB 1.211 38.968 38.000 -0.406 0.000 1.343 413 I HN 0.012 nan 8.210 nan 0.000 0.458 414 M N 2.568 122.090 119.600 -0.130 0.000 2.843 414 M HA 0.541 4.919 4.480 -0.170 0.000 0.273 414 M C 0.181 176.437 176.300 -0.073 0.000 1.286 414 M CA -0.728 54.520 55.300 -0.087 0.000 0.807 414 M CB 1.663 34.250 32.600 -0.023 0.000 1.684 414 M HN 0.180 nan 8.290 nan 0.000 0.458 415 E N 1.269 121.446 120.200 -0.038 0.000 2.051 415 E HA 0.046 4.294 4.350 -0.170 0.000 0.192 415 E C -0.358 176.250 176.600 0.015 0.000 0.991 415 E CA 1.776 58.171 56.400 -0.009 0.000 0.799 415 E CB 0.452 30.159 29.700 0.012 0.000 0.748 415 E HN 0.404 nan 8.360 nan 0.000 0.449 416 K N -0.815 119.591 120.400 0.010 0.000 2.502 416 K HA 0.318 4.535 4.320 -0.170 0.000 0.257 416 K C -0.979 175.624 176.600 0.006 0.000 0.938 416 K CA -0.784 55.513 56.287 0.015 0.000 0.819 416 K CB 1.642 34.153 32.500 0.019 0.000 1.333 416 K HN 0.025 nan 8.250 nan 0.000 0.434 417 C N 1.402 120.705 119.300 0.006 0.000 2.605 417 C HA 0.169 4.527 4.460 -0.170 0.000 0.404 417 C C 2.068 177.059 174.990 0.002 0.000 1.284 417 C CA -0.239 58.782 59.018 0.004 0.000 2.199 417 C CB 0.039 27.785 27.740 0.010 0.000 2.647 417 C HN 0.893 nan 8.230 nan 0.000 0.604 418 T N -0.481 114.072 114.554 -0.003 0.000 3.044 418 T HA 0.218 4.465 4.350 -0.170 0.000 0.250 418 T C 0.306 174.993 174.700 -0.022 0.000 1.081 418 T CA 0.317 62.412 62.100 -0.008 0.000 1.040 418 T CB -0.091 68.773 68.868 -0.007 0.000 0.962 418 T HN 0.532 nan 8.240 nan 0.000 0.506 419 L N 1.594 122.801 121.223 -0.027 0.000 2.360 419 L HA 0.503 4.741 4.340 -0.170 0.000 0.271 419 L C -2.403 174.437 176.870 -0.050 0.000 1.057 419 L CA -2.912 51.892 54.840 -0.059 0.000 0.803 419 L CB 0.924 42.940 42.059 -0.071 0.000 1.207 419 L HN -0.121 nan 8.230 nan 0.000 0.445 420 P HA -0.005 nan 4.420 nan 0.000 0.263 420 P C -0.748 176.634 177.300 0.137 0.000 1.175 420 P CA 0.280 63.360 63.100 -0.033 0.000 0.761 420 P CB 0.310 31.845 31.700 -0.275 0.000 0.794 421 L N 2.648 124.024 121.223 0.255 0.000 2.371 421 L HA 0.149 4.386 4.340 -0.170 0.000 0.272 421 L C 1.596 178.726 176.870 0.434 0.000 1.124 421 L CA 0.015 55.018 54.840 0.271 0.000 0.816 421 L CB 0.566 42.697 42.059 0.121 0.000 1.129 421 L HN 0.427 nan 8.230 nan 0.000 0.448 422 T N 0.763 115.508 114.554 0.318 0.000 2.901 422 T HA 0.139 4.387 4.350 -0.170 0.000 0.252 422 T C 0.550 175.273 174.700 0.039 0.000 1.035 422 T CA 0.705 62.895 62.100 0.149 0.000 1.142 422 T CB 0.350 69.331 68.868 0.189 0.000 0.869 422 T HN 0.781 nan 8.240 nan 0.000 0.442 423 G N 0.508 109.348 108.800 0.068 0.000 2.696 423 G HA2 0.589 4.446 3.960 -0.170 0.000 0.295 423 G HA3 0.589 4.446 3.960 -0.170 0.000 0.295 423 G C -1.777 173.146 174.900 0.038 0.000 1.398 423 G CA -0.698 44.426 45.100 0.041 0.000 0.920 423 G HN 0.131 nan 8.290 nan 0.000 0.492 424 K N 0.870 121.286 120.400 0.027 0.000 2.213 424 K HA 0.364 4.582 4.320 -0.170 0.000 0.270 424 K C 0.163 176.793 176.600 0.051 0.000 1.002 424 K CA -0.346 55.953 56.287 0.020 0.000 0.868 424 K CB 0.509 32.991 32.500 -0.030 0.000 1.093 424 K HN 0.623 nan 8.250 nan 0.000 0.454 425 Q N 2.123 121.957 119.800 0.057 0.000 2.443 425 Q HA -0.255 3.983 4.340 -0.170 0.000 0.337 425 Q C 0.358 176.396 176.000 0.064 0.000 1.401 425 Q CA 0.617 56.464 55.803 0.074 0.000 0.943 425 Q CB -2.368 26.415 28.738 0.074 0.000 1.177 425 Q HN 0.865 nan 8.270 nan 0.000 0.394 426 C N -4.925 114.408 119.300 0.056 0.000 3.449 426 C HA 0.385 4.743 4.460 -0.170 0.000 0.404 426 C C 1.023 176.040 174.990 0.044 0.000 1.383 426 C CA -0.319 58.729 59.018 0.050 0.000 1.936 426 C CB -0.170 27.601 27.740 0.051 0.000 2.738 426 C HN 0.322 nan 8.230 nan 0.000 0.663 427 V N 3.927 123.864 119.914 0.039 0.000 2.508 427 V HA 0.140 4.158 4.120 -0.170 0.000 0.281 427 V C 0.538 176.647 176.094 0.026 0.000 1.041 427 V CA 0.892 63.209 62.300 0.027 0.000 1.016 427 V CB 0.452 32.283 31.823 0.013 0.000 0.984 427 V HN 0.501 nan 8.190 nan 0.000 0.478 428 N N 2.979 121.694 118.700 0.025 0.000 2.415 428 N HA 0.179 4.817 4.740 -0.170 0.000 0.174 428 N C 0.584 176.109 175.510 0.024 0.000 1.048 428 N CA 0.057 53.122 53.050 0.026 0.000 0.895 428 N CB 0.449 38.951 38.487 0.025 0.000 1.036 428 N HN 0.648 nan 8.380 nan 0.000 0.449 429 R N 0.379 120.892 120.500 0.020 0.000 2.668 429 R HA 0.508 4.746 4.340 -0.170 0.000 0.272 429 R C -1.996 174.324 176.300 0.032 0.000 1.019 429 R CA -0.499 55.619 56.100 0.030 0.000 0.894 429 R CB 1.304 31.611 30.300 0.011 0.000 1.228 429 R HN -0.095 nan 8.270 nan 0.000 0.460 430 I N 4.548 125.163 120.570 0.074 0.000 2.545 430 I HA 0.444 4.512 4.170 -0.170 0.000 0.292 430 I C -0.592 175.586 176.117 0.102 0.000 1.040 430 I CA -0.870 60.479 61.300 0.081 0.000 1.068 430 I CB 2.232 40.289 38.000 0.095 0.000 1.251 430 I HN 0.454 nan 8.210 nan 0.000 0.424 431 I N 4.948 125.551 120.570 0.054 0.000 2.447 431 I HA 0.382 4.450 4.170 -0.170 0.000 0.287 431 I C 0.026 176.169 176.117 0.043 0.000 1.023 431 I CA -0.248 61.074 61.300 0.035 0.000 1.083 431 I CB 2.188 40.185 38.000 -0.005 0.000 1.245 431 I HN 0.644 nan 8.210 nan 0.000 0.434 432 T N 1.000 115.598 114.554 0.073 0.000 2.888 432 T HA 0.280 4.528 4.350 -0.170 0.000 0.288 432 T C 0.886 175.606 174.700 0.033 0.000 1.063 432 T CA -0.607 61.543 62.100 0.084 0.000 1.010 432 T CB 1.825 70.829 68.868 0.226 0.000 1.214 432 T HN 0.626 nan 8.240 nan 0.000 0.533 433 E N 0.729 120.918 120.200 -0.018 0.000 2.338 433 E HA -0.092 4.156 4.350 -0.170 0.000 0.197 433 E C 1.190 177.681 176.600 -0.181 0.000 1.007 433 E CA 1.069 57.372 56.400 -0.161 0.000 0.849 433 E CB -0.141 29.424 29.700 -0.224 0.000 0.774 433 E HN 0.777 nan 8.360 nan 0.000 0.506 434 K N 0.049 120.425 120.400 -0.039 0.000 2.276 434 K HA 0.337 4.555 4.320 -0.170 0.000 0.198 434 K C 0.790 177.397 176.600 0.012 0.000 1.052 434 K CA 0.770 57.037 56.287 -0.034 0.000 0.984 434 K CB 0.729 33.114 32.500 -0.190 0.000 0.836 434 K HN 0.170 nan 8.250 nan 0.000 0.490 435 A N 0.434 123.260 122.820 0.010 0.000 2.588 435 A HA 0.599 4.817 4.320 -0.170 0.000 0.290 435 A C -1.571 175.900 177.584 -0.188 0.000 1.136 435 A CA -0.651 51.286 52.037 -0.167 0.000 0.681 435 A CB 1.610 20.337 19.000 -0.454 0.000 1.282 435 A HN -0.115 nan 8.150 nan 0.000 0.421 436 V N 0.493 120.202 119.914 -0.343 0.000 2.487 436 V HA 0.635 4.653 4.120 -0.170 0.000 0.298 436 V C -1.407 174.459 176.094 -0.379 0.000 1.028 436 V CA -0.206 61.964 62.300 -0.218 0.000 0.860 436 V CB 1.086 32.839 31.823 -0.117 0.000 0.991 436 V HN 0.655 nan 8.190 nan 0.000 0.427 437 F N 1.782 121.686 119.950 -0.075 0.000 2.520 437 F HA 0.596 5.020 4.527 -0.171 0.000 0.322 437 F C 0.127 175.887 175.800 -0.067 0.000 1.103 437 F CA -0.644 57.298 58.000 -0.096 0.000 0.926 437 F CB 1.814 40.734 39.000 -0.134 0.000 1.154 437 F HN 0.376 nan 8.300 nan 0.000 0.453 438 D N 1.360 121.846 120.400 0.144 0.000 2.181 438 D HA 0.508 5.046 4.640 -0.170 0.000 0.248 438 D C -0.856 175.486 176.300 0.070 0.000 1.020 438 D CA -0.145 53.901 54.000 0.078 0.000 0.891 438 D CB 2.324 43.152 40.800 0.048 0.000 1.187 438 D HN 0.137 nan 8.370 nan 0.000 0.443 439 V N 3.787 123.723 119.914 0.037 0.000 2.239 439 V HA 0.130 4.148 4.120 -0.170 0.000 0.267 439 V C -0.077 176.039 176.094 0.037 0.000 1.056 439 V CA -0.885 61.419 62.300 0.007 0.000 0.830 439 V CB 0.558 32.376 31.823 -0.008 0.000 1.090 439 V HN 0.504 nan 8.190 nan 0.000 0.459 440 D N 4.222 124.649 120.400 0.046 0.000 2.362 440 D HA 0.036 4.574 4.640 -0.170 0.000 0.242 440 D C 1.386 177.748 176.300 0.104 0.000 1.132 440 D CA -0.635 53.405 54.000 0.066 0.000 0.907 440 D CB 1.119 41.956 40.800 0.060 0.000 1.195 440 D HN 0.522 nan 8.370 nan 0.000 0.429 441 R N 1.113 121.671 120.500 0.098 0.000 2.200 441 R HA -0.144 4.094 4.340 -0.170 0.000 0.234 441 R C 1.117 177.500 176.300 0.139 0.000 1.127 441 R CA 0.741 56.910 56.100 0.114 0.000 0.989 441 R CB -0.123 30.220 30.300 0.072 0.000 0.869 441 R HN 0.229 nan 8.270 nan 0.000 0.459 442 K N 0.335 120.813 120.400 0.129 0.000 2.225 442 K HA 0.134 4.352 4.320 -0.170 0.000 0.204 442 K C 1.827 178.545 176.600 0.197 0.000 1.047 442 K CA 0.571 56.937 56.287 0.131 0.000 0.970 442 K CB 0.216 32.765 32.500 0.082 0.000 0.939 442 K HN 0.032 nan 8.250 nan 0.000 0.472 443 K N 0.395 120.888 120.400 0.155 0.000 2.262 443 K HA 0.086 4.304 4.320 -0.170 0.000 0.200 443 K C 1.097 177.730 176.600 0.056 0.000 1.049 443 K CA 0.760 57.126 56.287 0.130 0.000 0.979 443 K CB 0.130 32.677 32.500 0.080 0.000 0.773 443 K HN 0.367 nan 8.250 nan 0.000 0.474 444 G N 1.446 110.253 108.800 0.012 0.000 2.542 444 G HA2 -0.285 3.573 3.960 -0.170 0.000 0.235 444 G HA3 -0.285 3.573 3.960 -0.170 0.000 0.235 444 G C -0.657 174.120 174.900 -0.205 0.000 1.286 444 G CA -0.300 44.586 45.100 -0.357 0.000 0.904 444 G HN 0.201 nan 8.290 nan 0.000 0.577 445 L N 1.315 122.365 121.223 -0.287 0.000 2.737 445 L HA 0.396 4.634 4.340 -0.170 0.000 0.279 445 L C 0.760 177.677 176.870 0.078 0.000 1.200 445 L CA 1.761 56.522 54.840 -0.132 0.000 0.952 445 L CB -0.356 41.546 42.059 -0.262 0.000 1.240 445 L HN 0.774 nan 8.230 nan 0.000 0.486 446 T N 6.098 120.759 114.554 0.178 0.000 2.881 446 T HA 0.328 4.576 4.350 -0.170 0.000 0.291 446 T C -0.615 174.218 174.700 0.222 0.000 0.990 446 T CA -0.544 61.686 62.100 0.217 0.000 0.976 446 T CB 1.159 70.098 68.868 0.119 0.000 0.970 446 T HN 0.456 nan 8.240 nan 0.000 0.438 447 L N 5.919 127.233 121.223 0.150 0.000 2.433 447 L HA 0.379 4.617 4.340 -0.170 0.000 0.275 447 L C 0.921 177.709 176.870 -0.137 0.000 1.128 447 L CA 0.375 55.068 54.840 -0.246 0.000 0.875 447 L CB -0.187 41.688 42.059 -0.306 0.000 1.171 447 L HN 0.790 nan 8.230 nan 0.000 0.463 448 I N 0.024 120.483 120.570 -0.186 0.000 4.139 448 I HA 0.429 4.497 4.170 -0.170 0.000 0.320 448 I C 0.037 176.081 176.117 -0.121 0.000 1.290 448 I CA -0.143 61.096 61.300 -0.101 0.000 1.253 448 I CB 0.255 38.219 38.000 -0.059 0.000 1.122 448 I HN 0.490 nan 8.210 nan 0.000 0.421 449 E N 1.734 121.820 120.200 -0.190 0.000 2.340 449 E HA 0.618 4.866 4.350 -0.170 0.000 0.273 449 E C -1.872 174.619 176.600 -0.182 0.000 0.891 449 E CA -0.829 55.482 56.400 -0.148 0.000 0.757 449 E CB 3.424 33.062 29.700 -0.104 0.000 1.231 449 E HN 0.087 nan 8.360 nan 0.000 0.439 450 L N 2.320 123.475 121.223 -0.114 0.000 2.438 450 L HA 0.393 4.631 4.340 -0.170 0.000 0.270 450 L C -1.291 175.570 176.870 -0.016 0.000 0.972 450 L CA -0.468 54.324 54.840 -0.080 0.000 0.831 450 L CB 1.394 43.404 42.059 -0.082 0.000 1.273 450 L HN 0.677 nan 8.230 nan 0.000 0.405 451 W N 5.874 127.108 121.300 -0.110 0.000 2.264 451 W HA 0.145 4.702 4.660 -0.171 0.000 0.331 451 W C 0.204 176.685 176.519 -0.064 0.000 1.364 451 W CA 0.015 57.312 57.345 -0.080 0.000 1.253 451 W CB 0.696 30.112 29.460 -0.074 0.000 1.215 451 W HN 0.865 nan 8.180 nan 0.000 0.561 452 E N 3.671 123.329 120.200 -0.902 0.000 2.502 452 E HA 0.206 4.453 4.350 -0.170 0.000 0.261 452 E C 0.974 177.381 176.600 -0.321 0.000 0.974 452 E CA 0.770 56.819 56.400 -0.585 0.000 0.936 452 E CB 0.310 29.625 29.700 -0.642 0.000 0.926 452 E HN 0.748 nan 8.360 nan 0.000 0.459 453 G N 2.753 111.470 108.800 -0.137 0.000 2.199 453 G HA2 -0.267 3.591 3.960 -0.170 0.000 0.254 453 G HA3 -0.267 3.591 3.960 -0.170 0.000 0.254 453 G C 0.105 175.024 174.900 0.032 0.000 0.982 453 G CA 0.242 45.327 45.100 -0.025 0.000 0.632 453 G HN 0.449 nan 8.290 nan 0.000 0.529 454 L N 1.267 122.515 121.223 0.042 0.000 2.344 454 L HA 0.740 4.977 4.340 -0.170 0.000 0.272 454 L C 1.026 177.908 176.870 0.020 0.000 1.035 454 L CA -0.275 54.599 54.840 0.056 0.000 0.807 454 L CB 1.867 43.983 42.059 0.095 0.000 1.237 454 L HN 0.368 nan 8.230 nan 0.000 0.442 455 T N -2.382 112.186 114.554 0.024 0.000 2.949 455 T HA 0.332 4.580 4.350 -0.170 0.000 0.287 455 T C 0.929 175.657 174.700 0.046 0.000 1.034 455 T CA -0.786 61.329 62.100 0.025 0.000 1.018 455 T CB 1.779 70.662 68.868 0.026 0.000 1.135 455 T HN 0.178 nan 8.240 nan 0.000 0.532 456 V N 0.761 120.715 119.914 0.066 0.000 2.594 456 V HA -0.107 3.911 4.120 -0.170 0.000 0.253 456 V C 2.333 178.520 176.094 0.154 0.000 1.069 456 V CA 2.162 64.545 62.300 0.137 0.000 1.082 456 V CB -0.962 30.947 31.823 0.144 0.000 0.680 456 V HN 0.990 nan 8.190 nan 0.000 0.469 457 D N -0.289 120.164 120.400 0.088 0.000 2.183 457 D HA -0.143 4.395 4.640 -0.170 0.000 0.203 457 D C 1.902 178.250 176.300 0.080 0.000 0.969 457 D CA 0.888 54.933 54.000 0.074 0.000 0.842 457 D CB -0.039 40.788 40.800 0.044 0.000 0.957 457 D HN 0.393 nan 8.370 nan 0.000 0.484 458 D N -0.192 120.246 120.400 0.062 0.000 2.144 458 D HA -0.103 4.435 4.640 -0.170 0.000 0.200 458 D C 1.958 178.279 176.300 0.035 0.000 0.978 458 D CA 0.492 54.516 54.000 0.040 0.000 0.833 458 D CB 0.175 40.987 40.800 0.020 0.000 0.961 458 D HN 0.277 nan 8.370 nan 0.000 0.470 459 I N 1.231 121.840 120.570 0.065 0.000 2.353 459 I HA -0.148 3.920 4.170 -0.170 0.000 0.248 459 I C 2.158 178.446 176.117 0.284 0.000 1.119 459 I CA 0.856 62.203 61.300 0.078 0.000 1.417 459 I CB -0.685 37.364 38.000 0.083 0.000 1.078 459 I HN -0.045 nan 8.210 nan 0.000 0.421 460 K N 1.438 122.035 120.400 0.328 0.000 2.097 460 K HA -0.176 4.042 4.320 -0.170 0.000 0.206 460 K C 1.872 178.579 176.600 0.179 0.000 1.049 460 K CA 1.403 57.858 56.287 0.280 0.000 0.933 460 K CB -0.124 32.443 32.500 0.111 0.000 0.717 460 K HN 0.451 nan 8.250 nan 0.000 0.442 461 K N -0.307 120.184 120.400 0.153 0.000 2.459 461 K HA 0.120 4.338 4.320 -0.170 0.000 0.193 461 K C 1.308 178.058 176.600 0.249 0.000 1.030 461 K CA 0.875 57.262 56.287 0.165 0.000 1.026 461 K CB 0.506 33.075 32.500 0.115 0.000 0.809 461 K HN -0.164 nan 8.250 nan 0.000 0.504 462 S N 0.420 116.253 115.700 0.222 0.000 2.511 462 S HA 0.072 4.440 4.470 -0.170 0.000 0.214 462 S C 0.085 174.906 174.600 0.369 0.000 0.997 462 S CA -0.171 58.213 58.200 0.307 0.000 0.908 462 S CB 0.601 63.878 63.200 0.129 0.000 0.803 462 S HN 0.295 nan 8.310 nan 0.000 0.504 463 T N 0.786 115.435 114.554 0.158 0.000 2.867 463 T HA 0.455 4.703 4.350 -0.170 0.000 0.282 463 T C 1.304 175.618 174.700 -0.643 0.000 1.000 463 T CA -0.442 61.615 62.100 -0.072 0.000 1.042 463 T CB 1.669 70.670 68.868 0.222 0.000 0.973 463 T HN 0.208 nan 8.240 nan 0.000 0.465 464 G N 0.558 108.907 108.800 -0.752 0.000 2.572 464 G HA2 0.091 3.948 3.960 -0.170 0.000 0.216 464 G HA3 0.091 3.948 3.960 -0.170 0.000 0.216 464 G C 0.702 175.478 174.900 -0.207 0.000 1.133 464 G CA 0.308 45.036 45.100 -0.620 0.000 0.791 464 G HN 0.924 nan 8.290 nan 0.000 0.538 465 C N 0.033 119.251 119.300 -0.136 0.000 2.913 465 C HA 0.741 5.099 4.460 -0.170 0.000 0.322 465 C C -0.441 174.547 174.990 -0.002 0.000 1.292 465 C CA -1.390 57.593 59.018 -0.058 0.000 1.649 465 C CB 1.972 29.674 27.740 -0.065 0.000 2.139 465 C HN 0.348 nan 8.230 nan 0.000 0.475 466 D N 0.294 120.665 120.400 -0.048 0.000 2.329 466 D HA 0.648 5.186 4.640 -0.170 0.000 0.246 466 D C -0.540 175.721 176.300 -0.066 0.000 1.111 466 D CA -0.008 53.896 54.000 -0.160 0.000 0.941 466 D CB 1.022 41.728 40.800 -0.157 0.000 1.169 466 D HN 0.770 nan 8.370 nan 0.000 0.441 467 F N -2.560 117.384 119.950 -0.010 0.000 2.645 467 F HA 0.717 5.142 4.527 -0.170 0.000 0.310 467 F C -0.862 174.960 175.800 0.037 0.000 1.102 467 F CA -1.660 56.341 58.000 0.001 0.000 0.952 467 F CB 0.918 39.956 39.000 0.064 0.000 1.326 467 F HN 0.496 nan 8.300 nan 0.000 0.456 468 A N 1.105 124.093 122.820 0.281 0.000 2.304 468 A HA 0.726 4.944 4.320 -0.170 0.000 0.271 468 A C -0.933 176.852 177.584 0.336 0.000 1.091 468 A CA -0.631 51.524 52.037 0.196 0.000 0.812 468 A CB 0.828 19.903 19.000 0.124 0.000 1.056 468 A HN 0.800 nan 8.150 nan 0.000 0.489 469 V N 1.394 121.439 119.914 0.218 0.000 2.495 469 V HA 0.393 4.411 4.120 -0.170 0.000 0.298 469 V C 0.641 176.798 176.094 0.106 0.000 1.031 469 V CA -0.510 61.912 62.300 0.203 0.000 0.871 469 V CB 1.655 33.587 31.823 0.181 0.000 0.988 469 V HN 0.989 nan 8.190 nan 0.000 0.432 470 S N 6.195 121.939 115.700 0.074 0.000 2.549 470 S HA 0.230 4.598 4.470 -0.170 0.000 0.283 470 S C -0.915 173.702 174.600 0.029 0.000 1.320 470 S CA -0.860 57.365 58.200 0.042 0.000 1.058 470 S CB 0.981 64.192 63.200 0.019 0.000 0.882 470 S HN 0.721 nan 8.310 nan 0.000 0.498 471 P HA 0.035 nan 4.420 nan 0.000 0.237 471 P C -0.049 177.254 177.300 0.006 0.000 1.178 471 P CA 0.751 63.860 63.100 0.016 0.000 0.766 471 P CB 0.094 31.803 31.700 0.015 0.000 0.876 472 K N 0.033 120.434 120.400 0.003 0.000 2.593 472 K HA 0.175 4.393 4.320 -0.170 0.000 0.208 472 K C 0.189 176.780 176.600 -0.016 0.000 1.051 472 K CA -0.817 55.467 56.287 -0.006 0.000 1.111 472 K CB -0.035 32.462 32.500 -0.006 0.000 0.849 472 K HN 0.014 nan 8.250 nan 0.000 0.479 473 L N 2.937 124.151 121.223 -0.015 0.000 2.615 473 L HA 0.057 4.295 4.340 -0.170 0.000 0.271 473 L C -0.137 176.708 176.870 -0.043 0.000 1.183 473 L CA 0.493 55.314 54.840 -0.031 0.000 0.933 473 L CB -0.246 41.801 42.059 -0.020 0.000 1.199 473 L HN 0.196 nan 8.230 nan 0.000 0.487 474 I N 3.458 123.995 120.570 -0.056 0.000 2.797 474 I HA 0.688 4.756 4.170 -0.170 0.000 0.307 474 I C -2.412 173.655 176.117 -0.084 0.000 1.033 474 I CA -2.809 58.453 61.300 -0.063 0.000 1.071 474 I CB 1.482 39.449 38.000 -0.056 0.000 1.255 474 I HN 0.386 nan 8.210 nan 0.000 0.445 475 P HA 0.065 nan 4.420 nan 0.000 0.267 475 P C -0.436 176.787 177.300 -0.129 0.000 1.200 475 P CA -0.088 62.924 63.100 -0.148 0.000 0.772 475 P CB 0.443 32.036 31.700 -0.180 0.000 0.855 476 M N 3.052 122.581 119.600 -0.119 0.000 2.252 476 M HA -0.024 4.354 4.480 -0.170 0.000 0.348 476 M C 0.211 176.489 176.300 -0.037 0.000 1.334 476 M CA 0.562 55.847 55.300 -0.025 0.000 1.071 476 M CB 0.122 32.811 32.600 0.148 0.000 1.763 476 M HN 0.366 nan 8.290 nan 0.000 0.452 477 Q N 3.346 123.138 119.800 -0.012 0.000 2.354 477 Q HA 0.249 4.487 4.340 -0.170 0.000 0.244 477 Q C -0.976 175.046 176.000 0.035 0.000 0.969 477 Q CA -0.372 55.425 55.803 -0.010 0.000 0.885 477 Q CB 0.954 29.684 28.738 -0.013 0.000 1.241 477 Q HN 0.535 nan 8.270 nan 0.000 0.461 478 Q N 1.008 120.824 119.800 0.027 0.000 2.285 478 Q HA 0.235 4.473 4.340 -0.170 0.000 0.269 478 Q C -1.079 174.934 176.000 0.021 0.000 1.030 478 Q CA -0.572 55.258 55.803 0.044 0.000 0.788 478 Q CB 2.453 31.242 28.738 0.085 0.000 1.266 478 Q HN 0.550 nan 8.270 nan 0.000 0.438 479 V N 3.056 122.977 119.914 0.012 0.000 2.625 479 V HA -0.078 3.940 4.120 -0.170 0.000 0.305 479 V C 0.802 176.927 176.094 0.051 0.000 1.055 479 V CA 1.250 63.575 62.300 0.042 0.000 1.209 479 V CB 0.758 32.622 31.823 0.068 0.000 0.877 479 V HN 0.892 nan 8.190 nan 0.000 0.489 480 T N 0.000 114.588 114.554 0.057 0.000 3.816 480 T HA 0.000 4.248 4.350 -0.170 0.000 0.228 480 T CA 0.000 62.133 62.100 0.054 0.000 1.349 480 T CB 0.000 68.893 68.868 0.041 0.000 0.612 480 T HN 0.000 nan 8.240 nan 0.000 0.658