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 3hte_1_E DATA FIRST_RESID 64 DATA SEQUENCE LPTPHEIRNH LDDYVIGQEQ AKKVLAVAVY NHYKRLRNGX XSNGVELGKS DATA SEQUENCE NILLIGPTGS GKTLLAETLA RLLDVPFTMA DATTLTXXGY VGEDVENIIQ DATA SEQUENCE KLLQKCDYDV QKAQRGIVYI DQIDKISRXX XXXXXXXXXX GEGVQQALLK DATA SEQUENCE LIEGTXXXXX XXXXXXXXXX XXXXXDTSKI LFICGGAFAG LDKVISHRVE DATA SEQUENCE XXXXXXXXXX XXXXXXXXSE GELLAQVEPE DLIKFGLIPE FIGRLPVVAT DATA SEQUENCE LNELSEEALI QILKEPKNAL TKQYQALFNL EGVDLEFRDE ALDAIAKKAM DATA SEQUENCE ARKTGARGLR SIVEAALLDT MYDLPSMEDV EKVVIDESVI DGQSKPLLIY DATA SEQUENCE GKPEAQ 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 64 L HA 0.000 nan 4.340 nan 0.000 0.249 64 L C 0.000 176.942 176.870 0.119 0.000 1.165 64 L CA 0.000 54.862 54.840 0.037 0.000 0.813 64 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 65 P HA 0.296 nan 4.420 nan 0.000 0.286 65 P C -0.443 177.017 177.300 0.267 0.000 1.269 65 P CA -0.349 62.854 63.100 0.172 0.000 0.787 65 P CB 0.964 32.750 31.700 0.144 0.000 0.920 66 T N 0.793 115.439 114.554 0.153 0.000 2.903 66 T HA 0.088 4.438 4.350 0.000 0.000 0.314 66 T C -1.696 172.990 174.700 -0.023 0.000 1.078 66 T CA -1.068 61.018 62.100 -0.023 0.000 1.114 66 T CB 0.007 68.843 68.868 -0.054 0.000 0.987 66 T HN 0.142 nan 8.240 nan 0.000 0.548 67 P HA -0.167 nan 4.420 nan 0.000 0.217 67 P C 1.498 178.790 177.300 -0.013 0.000 1.148 67 P CA 1.345 64.404 63.100 -0.068 0.000 0.828 67 P CB -0.125 31.492 31.700 -0.138 0.000 0.783 68 H N -0.212 118.797 119.070 -0.102 0.000 2.319 68 H HA -0.119 4.437 4.556 0.000 0.000 0.299 68 H C 1.859 177.142 175.328 -0.075 0.000 1.092 68 H CA 1.479 57.481 56.048 -0.078 0.000 1.302 68 H CB -0.080 29.635 29.762 -0.077 0.000 1.373 68 H HN 0.320 nan 8.280 nan 0.000 0.497 69 E N 0.380 120.623 120.200 0.071 0.000 2.072 69 E HA -0.095 4.255 4.350 0.000 0.000 0.190 69 E C 2.381 178.980 176.600 -0.001 0.000 0.982 69 E CA 0.645 57.041 56.400 -0.006 0.000 0.803 69 E CB 0.079 29.822 29.700 0.072 0.000 0.755 69 E HN 0.443 nan 8.360 nan 0.000 0.453 70 I N 1.015 121.633 120.570 0.079 0.000 2.226 70 I HA -0.275 3.895 4.170 0.000 0.000 0.245 70 I C 2.760 178.905 176.117 0.046 0.000 1.100 70 I CA 1.118 62.481 61.300 0.104 0.000 1.374 70 I CB -0.307 37.752 38.000 0.099 0.000 1.057 70 I HN 0.039 nan 8.210 nan 0.000 0.413 71 R N 1.277 121.772 120.500 -0.009 0.000 2.092 71 R HA -0.204 4.136 4.340 0.000 0.000 0.231 71 R C 2.241 178.515 176.300 -0.045 0.000 1.119 71 R CA 1.675 57.755 56.100 -0.034 0.000 0.970 71 R CB -0.278 29.973 30.300 -0.081 0.000 0.864 71 R HN 0.280 nan 8.270 nan 0.000 0.440 72 N N 0.343 118.982 118.700 -0.102 0.000 2.166 72 N HA -0.179 4.561 4.740 0.000 0.000 0.186 72 N C 1.365 176.801 175.510 -0.123 0.000 1.019 72 N CA 1.368 54.326 53.050 -0.153 0.000 0.856 72 N CB -0.221 38.115 38.487 -0.252 0.000 0.993 72 N HN 0.416 nan 8.380 nan 0.000 0.426 73 H N 0.063 119.160 119.070 0.044 0.000 2.502 73 H HA 0.091 4.647 4.556 -0.000 0.000 0.283 73 H C 1.989 177.385 175.328 0.115 0.000 1.015 73 H CA 0.398 56.495 56.048 0.082 0.000 1.298 73 H CB 0.162 29.943 29.762 0.033 0.000 1.411 73 H HN 0.243 nan 8.280 nan 0.000 0.556 74 L N 0.341 121.650 121.223 0.143 0.000 2.156 74 L HA -0.111 4.229 4.340 0.000 0.000 0.208 74 L C 1.926 178.870 176.870 0.123 0.000 1.095 74 L CA 0.689 55.588 54.840 0.099 0.000 0.770 74 L CB -0.114 41.965 42.059 0.032 0.000 0.914 74 L HN 0.042 nan 8.230 nan 0.000 0.439 75 D N 0.276 120.724 120.400 0.081 0.000 2.221 75 D HA -0.175 4.465 4.640 0.000 0.000 0.204 75 D C 1.515 177.855 176.300 0.067 0.000 0.982 75 D CA 1.122 55.152 54.000 0.050 0.000 0.857 75 D CB -0.096 40.710 40.800 0.010 0.000 0.934 75 D HN 0.353 nan 8.370 nan 0.000 0.475 76 D N -0.950 119.529 120.400 0.132 0.000 2.277 76 D HA -0.079 4.561 4.640 0.000 0.000 0.208 76 D C 1.401 177.657 176.300 -0.074 0.000 0.962 76 D CA 0.644 54.670 54.000 0.043 0.000 0.865 76 D CB -0.122 40.724 40.800 0.078 0.000 0.939 76 D HN 0.363 nan 8.370 nan 0.000 0.510 77 Y N -0.224 120.073 120.300 -0.005 0.000 2.535 77 Y HA 0.226 4.776 4.550 -0.000 0.000 0.266 77 Y C 0.686 176.571 175.900 -0.025 0.000 1.088 77 Y CA -0.083 58.005 58.100 -0.020 0.000 1.285 77 Y CB 0.808 39.248 38.460 -0.033 0.000 1.166 77 Y HN -0.295 nan 8.280 nan 0.000 0.525 78 V N 2.064 122.055 119.914 0.128 0.000 2.680 78 V HA 0.344 4.464 4.120 0.000 0.000 0.309 78 V C -0.522 175.590 176.094 0.031 0.000 1.052 78 V CA -1.091 61.244 62.300 0.059 0.000 0.908 78 V CB 2.368 34.217 31.823 0.042 0.000 1.001 78 V HN -0.127 nan 8.190 nan 0.000 0.431 79 I N 3.675 124.254 120.570 0.015 0.000 2.336 79 I HA 0.727 4.897 4.170 0.000 0.000 0.292 79 I C 0.898 177.017 176.117 0.004 0.000 0.991 79 I CA 0.441 61.744 61.300 0.005 0.000 1.227 79 I CB 0.280 38.279 38.000 -0.001 0.000 1.366 79 I HN 0.958 nan 8.210 nan 0.000 0.466 80 G N 6.020 114.819 108.800 -0.000 0.000 2.645 80 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 80 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 80 G C -0.108 174.791 174.900 -0.002 0.000 1.331 80 G CA -0.127 44.972 45.100 -0.003 0.000 0.890 80 G HN 0.643 nan 8.290 nan 0.000 0.572 81 Q N -1.850 117.948 119.800 -0.003 0.000 2.502 81 Q HA -0.180 4.160 4.340 0.000 0.000 0.273 81 Q C 1.332 177.327 176.000 -0.009 0.000 1.127 81 Q CA 1.957 57.758 55.803 -0.003 0.000 0.952 81 Q CB -1.703 27.036 28.738 0.001 0.000 1.333 81 Q HN 0.873 nan 8.270 nan 0.000 0.494 82 E N 0.356 120.548 120.200 -0.014 0.000 2.097 82 E HA -0.182 4.168 4.350 0.000 0.000 0.196 82 E C 1.830 178.414 176.600 -0.026 0.000 1.000 82 E CA 1.510 57.896 56.400 -0.022 0.000 0.804 82 E CB 0.049 29.733 29.700 -0.026 0.000 0.740 82 E HN 0.354 nan 8.360 nan 0.000 0.454 83 Q N -0.247 119.541 119.800 -0.021 0.000 2.046 83 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 83 Q C 2.270 178.260 176.000 -0.016 0.000 0.975 83 Q CA 1.563 57.354 55.803 -0.021 0.000 0.836 83 Q CB -0.482 28.245 28.738 -0.018 0.000 0.896 83 Q HN 0.331 nan 8.270 nan 0.000 0.428 84 A N 0.966 123.780 122.820 -0.011 0.000 1.940 84 A HA -0.211 4.109 4.320 0.000 0.000 0.219 84 A C 2.079 179.662 177.584 -0.002 0.000 1.176 84 A CA 1.826 53.861 52.037 -0.004 0.000 0.631 84 A CB -0.308 18.693 19.000 0.002 0.000 0.814 84 A HN 0.265 nan 8.150 nan 0.000 0.446 85 K N -0.452 119.944 120.400 -0.007 0.000 2.155 85 K HA -0.060 4.261 4.320 0.000 0.000 0.203 85 K C 2.133 178.723 176.600 -0.016 0.000 1.052 85 K CA 1.282 57.565 56.287 -0.008 0.000 0.948 85 K CB -0.058 32.435 32.500 -0.011 0.000 0.728 85 K HN 0.507 nan 8.250 nan 0.000 0.448 86 K N 0.874 121.257 120.400 -0.029 0.000 2.057 86 K HA -0.119 4.201 4.320 0.000 0.000 0.206 86 K C 1.806 178.395 176.600 -0.018 0.000 1.050 86 K CA 1.166 57.427 56.287 -0.043 0.000 0.935 86 K CB 0.100 32.567 32.500 -0.055 0.000 0.715 86 K HN -0.068 nan 8.250 nan 0.000 0.439 87 V N 1.964 121.875 119.914 -0.006 0.000 2.270 87 V HA -0.255 3.865 4.120 0.000 0.000 0.245 87 V C 2.414 178.525 176.094 0.029 0.000 1.043 87 V CA 1.582 63.888 62.300 0.010 0.000 1.014 87 V CB -0.423 31.404 31.823 0.007 0.000 0.645 87 V HN 0.313 nan 8.190 nan 0.000 0.447 88 L N 0.206 121.446 121.223 0.029 0.000 2.043 88 L HA -0.229 4.111 4.340 0.000 0.000 0.212 88 L C 2.781 179.692 176.870 0.067 0.000 1.075 88 L CA 1.690 56.557 54.840 0.046 0.000 0.752 88 L CB -0.909 41.171 42.059 0.035 0.000 0.891 88 L HN 0.390 nan 8.230 nan 0.000 0.432 89 A N -0.177 122.674 122.820 0.051 0.000 1.892 89 A HA -0.186 4.134 4.320 0.000 0.000 0.218 89 A C 2.329 179.983 177.584 0.116 0.000 1.188 89 A CA 2.193 54.271 52.037 0.069 0.000 0.631 89 A CB -0.928 18.082 19.000 0.017 0.000 0.822 89 A HN 0.206 nan 8.150 nan 0.000 0.447 90 V N -0.229 119.734 119.914 0.082 0.000 2.261 90 V HA -0.227 3.893 4.120 0.000 0.000 0.246 90 V C 3.078 179.276 176.094 0.173 0.000 1.047 90 V CA 1.990 64.357 62.300 0.113 0.000 1.015 90 V CB -1.421 30.439 31.823 0.062 0.000 0.642 90 V HN 0.641 nan 8.190 nan 0.000 0.446 91 A N -0.130 122.765 122.820 0.126 0.000 1.865 91 A HA -0.197 4.123 4.320 0.000 0.000 0.217 91 A C 2.421 180.106 177.584 0.169 0.000 1.191 91 A CA 2.380 54.491 52.037 0.123 0.000 0.623 91 A CB -0.868 18.179 19.000 0.078 0.000 0.826 91 A HN 0.318 nan 8.150 nan 0.000 0.444 92 V N -1.468 118.556 119.914 0.183 0.000 2.261 92 V HA -0.294 3.826 4.120 0.000 0.000 0.246 92 V C 2.335 178.644 176.094 0.358 0.000 1.047 92 V CA 2.235 64.692 62.300 0.261 0.000 1.015 92 V CB -1.038 30.930 31.823 0.241 0.000 0.642 92 V HN 0.709 nan 8.190 nan 0.000 0.446 93 Y N 1.888 122.300 120.300 0.186 0.000 2.081 93 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 93 Y C 2.564 178.562 175.900 0.163 0.000 1.163 93 Y CA 2.324 60.523 58.100 0.166 0.000 1.135 93 Y CB -0.402 38.123 38.460 0.108 0.000 0.970 93 Y HN 0.297 nan 8.280 nan 0.000 0.498 94 N N -0.724 118.134 118.700 0.264 0.000 2.223 94 N HA -0.211 4.529 4.740 0.000 0.000 0.185 94 N C 1.709 177.250 175.510 0.052 0.000 1.016 94 N CA 1.636 54.767 53.050 0.134 0.000 0.863 94 N CB -0.704 37.889 38.487 0.177 0.000 0.983 94 N HN 0.607 nan 8.380 nan 0.000 0.429 95 H N -0.218 118.852 119.070 -0.001 0.000 2.270 95 H HA -0.074 4.482 4.556 0.000 0.000 0.299 95 H C 1.544 176.772 175.328 -0.166 0.000 1.077 95 H CA 1.813 57.799 56.048 -0.103 0.000 1.294 95 H CB -0.403 29.257 29.762 -0.171 0.000 1.371 95 H HN 0.200 nan 8.280 nan 0.000 0.491 96 Y N 0.047 120.307 120.300 -0.067 0.000 2.352 96 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 96 Y C 2.767 178.545 175.900 -0.203 0.000 1.136 96 Y CA 1.464 59.477 58.100 -0.145 0.000 1.227 96 Y CB -0.340 38.093 38.460 -0.045 0.000 0.991 96 Y HN 0.404 nan 8.280 nan 0.000 0.545 97 K N 1.012 121.338 120.400 -0.124 0.000 2.211 97 K HA -0.084 4.236 4.320 0.000 0.000 0.203 97 K C 2.159 178.682 176.600 -0.129 0.000 1.050 97 K CA 1.588 57.755 56.287 -0.200 0.000 0.945 97 K CB -1.420 30.862 32.500 -0.364 0.000 0.732 97 K HN 0.474 nan 8.250 nan 0.000 0.451 98 R N 0.796 121.210 120.500 -0.144 0.000 2.093 98 R HA 0.296 4.636 4.340 0.000 0.000 0.224 98 R C 2.516 178.731 176.300 -0.141 0.000 1.101 98 R CA 1.208 57.228 56.100 -0.132 0.000 0.979 98 R CB -0.970 29.241 30.300 -0.149 0.000 0.877 98 R HN 0.482 nan 8.270 nan 0.000 0.441 99 L N 0.272 121.378 121.223 -0.196 0.000 2.093 99 L HA -0.126 4.214 4.340 0.000 0.000 0.208 99 L C 3.399 180.226 176.870 -0.072 0.000 1.085 99 L CA 1.691 56.440 54.840 -0.151 0.000 0.755 99 L CB -0.659 41.292 42.059 -0.181 0.000 0.904 99 L HN 0.563 nan 8.230 nan 0.000 0.435 100 R N 0.462 120.930 120.500 -0.054 0.000 2.148 100 R HA -0.094 4.246 4.340 0.000 0.000 0.227 100 R C 1.743 178.024 176.300 -0.032 0.000 1.103 100 R CA 1.698 57.780 56.100 -0.031 0.000 0.983 100 R CB -2.109 28.174 30.300 -0.028 0.000 0.874 100 R HN 0.681 nan 8.270 nan 0.000 0.451 101 N N -0.951 117.724 118.700 -0.042 0.000 2.250 101 N HA 0.430 5.170 4.740 0.000 0.000 0.190 101 N C 1.257 176.749 175.510 -0.030 0.000 1.116 101 N CA 1.056 54.087 53.050 -0.031 0.000 0.881 101 N CB 0.494 38.964 38.487 -0.029 0.000 1.006 101 N HN 1.342 nan 8.380 nan 0.000 0.491 106 N N 0.222 118.923 118.700 0.002 0.000 2.546 106 N HA 0.568 5.308 4.740 0.000 0.000 0.238 106 N C 1.108 176.620 175.510 0.002 0.000 0.984 106 N CA -0.134 52.916 53.050 0.002 0.000 0.935 106 N CB 0.736 39.224 38.487 0.003 0.000 1.122 106 N HN 1.965 nan 8.380 nan 0.000 0.510 107 G N -1.351 107.449 108.800 0.001 0.000 2.184 107 G HA2 0.156 4.116 3.960 0.000 0.000 0.264 107 G HA3 0.156 4.116 3.960 0.000 0.000 0.264 107 G C 0.432 175.333 174.900 0.002 0.000 0.975 107 G CA 0.766 45.867 45.100 0.002 0.000 0.642 107 G HN 2.006 nan 8.290 nan 0.000 0.536 108 V N -2.075 117.840 119.914 0.002 0.000 2.925 108 V HA 0.995 5.115 4.120 0.000 0.000 0.311 108 V C -0.204 175.891 176.094 0.001 0.000 1.104 108 V CA 0.183 62.484 62.300 0.002 0.000 0.954 108 V CB 1.700 33.526 31.823 0.004 0.000 1.022 108 V HN 1.407 nan 8.190 nan 0.000 0.427 109 E N 2.906 123.107 120.200 0.001 0.000 2.081 109 E HA 0.812 5.162 4.350 0.000 0.000 0.281 109 E C -0.189 176.411 176.600 0.001 0.000 0.986 109 E CA 0.015 56.415 56.400 -0.000 0.000 0.796 109 E CB 0.801 30.501 29.700 -0.000 0.000 1.085 109 E HN 2.555 nan 8.360 nan 0.000 0.398 110 L N 1.501 122.723 121.223 -0.002 0.000 2.461 110 L HA 0.758 5.098 4.340 0.000 0.000 0.272 110 L C 1.017 177.889 176.870 0.003 0.000 1.197 110 L CA -0.010 54.831 54.840 0.001 0.000 0.836 110 L CB 0.699 42.754 42.059 -0.007 0.000 1.105 110 L HN 0.941 nan 8.230 nan 0.000 0.477 111 G N 1.338 110.145 108.800 0.012 0.000 2.335 111 G HA2 0.673 4.633 3.960 0.000 0.000 0.316 111 G HA3 0.673 4.633 3.960 0.000 0.000 0.316 111 G C 0.288 175.208 174.900 0.034 0.000 1.129 111 G CA 0.231 45.343 45.100 0.020 0.000 0.899 111 G HN 1.455 nan 8.290 nan 0.000 0.448 112 K N 0.701 121.127 120.400 0.044 0.000 2.436 112 K HA 0.491 4.811 4.320 0.000 0.000 0.275 112 K C 0.726 177.384 176.600 0.097 0.000 0.999 112 K CA 0.197 56.537 56.287 0.089 0.000 0.980 112 K CB 0.348 32.913 32.500 0.108 0.000 0.919 112 K HN 1.428 nan 8.250 nan 0.000 0.484 113 S N 2.086 117.867 115.700 0.135 0.000 2.269 113 S HA 0.268 4.738 4.470 0.000 0.000 0.194 113 S C -0.526 174.110 174.600 0.061 0.000 1.547 113 S CA -1.067 57.186 58.200 0.088 0.000 1.186 113 S CB -0.270 62.981 63.200 0.084 0.000 1.069 113 S HN 0.616 nan 8.310 nan 0.000 0.473 114 N N 2.302 121.036 118.700 0.057 0.000 2.444 114 N HA 0.405 5.145 4.740 0.000 0.000 0.255 114 N C -0.189 175.346 175.510 0.042 0.000 1.255 114 N CA -0.086 52.996 53.050 0.053 0.000 0.933 114 N CB 0.689 39.235 38.487 0.099 0.000 1.143 114 N HN 0.590 nan 8.380 nan 0.000 0.453 115 I N 0.871 121.472 120.570 0.051 0.000 2.562 115 I HA 0.305 4.475 4.170 0.000 0.000 0.301 115 I C -0.494 175.658 176.117 0.058 0.000 1.003 115 I CA -0.971 60.359 61.300 0.050 0.000 1.127 115 I CB 1.794 39.829 38.000 0.058 0.000 1.304 115 I HN 0.152 nan 8.210 nan 0.000 0.446 116 L N 6.847 128.090 121.223 0.033 0.000 2.345 116 L HA 0.480 4.820 4.340 0.000 0.000 0.274 116 L C -1.034 175.848 176.870 0.020 0.000 0.999 116 L CA -0.151 54.703 54.840 0.023 0.000 0.849 116 L CB 0.938 42.980 42.059 -0.028 0.000 1.220 116 L HN 0.463 nan 8.230 nan 0.000 0.422 117 L N 6.310 127.584 121.223 0.085 0.000 2.281 117 L HA 0.417 4.757 4.340 0.000 0.000 0.285 117 L C -0.433 176.487 176.870 0.084 0.000 1.074 117 L CA -0.021 54.877 54.840 0.097 0.000 0.817 117 L CB 0.805 42.975 42.059 0.185 0.000 1.168 117 L HN 0.560 nan 8.230 nan 0.000 0.434 118 I N 3.498 124.073 120.570 0.009 0.000 2.382 118 I HA 0.618 4.788 4.170 0.000 0.000 0.285 118 I C 0.290 176.424 176.117 0.029 0.000 1.007 118 I CA -0.272 61.020 61.300 -0.013 0.000 1.142 118 I CB 1.672 39.538 38.000 -0.222 0.000 1.289 118 I HN 0.659 nan 8.210 nan 0.000 0.453 119 G N 6.007 114.860 108.800 0.088 0.000 2.667 119 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 119 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 119 G C -3.296 171.654 174.900 0.084 0.000 1.467 119 G CA -1.027 44.114 45.100 0.068 0.000 0.852 119 G HN 0.159 nan 8.290 nan 0.000 0.521 120 P HA 0.186 nan 4.420 nan 0.000 0.270 120 P C 0.544 177.881 177.300 0.061 0.000 1.221 120 P CA 0.134 63.270 63.100 0.061 0.000 0.788 120 P CB 0.295 32.022 31.700 0.045 0.000 0.904 121 T N 0.767 115.355 114.554 0.057 0.000 2.928 121 T HA 0.343 4.693 4.350 0.000 0.000 0.305 121 T C 1.189 175.917 174.700 0.045 0.000 1.035 121 T CA 0.932 63.065 62.100 0.056 0.000 1.145 121 T CB -0.374 68.523 68.868 0.049 0.000 0.963 121 T HN 0.844 nan 8.240 nan 0.000 0.545 122 G N 1.984 110.810 108.800 0.045 0.000 2.198 122 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 122 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 122 G C 0.807 175.724 174.900 0.029 0.000 1.042 122 G CA 0.432 45.552 45.100 0.034 0.000 0.791 122 G HN 1.030 nan 8.290 nan 0.000 0.502 123 S N -1.978 113.742 115.700 0.033 0.000 2.497 123 S HA 0.490 4.960 4.470 0.000 0.000 0.218 123 S C 1.882 176.494 174.600 0.019 0.000 1.023 123 S CA 1.185 59.401 58.200 0.027 0.000 0.913 123 S CB 0.810 64.030 63.200 0.033 0.000 0.800 123 S HN 2.229 nan 8.310 nan 0.000 0.505 124 G N 1.292 110.101 108.800 0.015 0.000 2.273 124 G HA2 -0.167 3.793 3.960 0.000 0.000 0.162 124 G HA3 -0.167 3.793 3.960 0.000 0.000 0.162 124 G C 0.725 175.610 174.900 -0.026 0.000 1.006 124 G CA 0.105 45.202 45.100 -0.005 0.000 0.704 124 G HN 0.372 nan 8.290 nan 0.000 0.487 125 K N 0.155 120.554 120.400 -0.001 0.000 2.015 125 K HA -0.139 4.181 4.320 0.000 0.000 0.216 125 K C 2.510 178.998 176.600 -0.187 0.000 1.052 125 K CA 2.154 58.441 56.287 -0.001 0.000 0.937 125 K CB -0.439 32.137 32.500 0.127 0.000 0.719 125 K HN 0.322 nan 8.250 nan 0.000 0.446 126 T N 1.974 116.379 114.554 -0.249 0.000 2.746 126 T HA -0.131 4.219 4.350 0.000 0.000 0.267 126 T C 1.789 176.293 174.700 -0.327 0.000 1.039 126 T CA 1.093 62.912 62.100 -0.469 0.000 1.142 126 T CB -0.257 68.481 68.868 -0.217 0.000 0.866 126 T HN 0.092 nan 8.240 nan 0.000 0.444 127 L N 1.118 122.230 121.223 -0.183 0.000 2.012 127 L HA -0.006 4.334 4.340 0.000 0.000 0.210 127 L C 2.188 178.948 176.870 -0.183 0.000 1.073 127 L CA 1.575 56.325 54.840 -0.149 0.000 0.748 127 L CB -0.854 41.168 42.059 -0.062 0.000 0.891 127 L HN 0.246 nan 8.230 nan 0.000 0.431 128 L N -0.623 120.513 121.223 -0.145 0.000 2.013 128 L HA -0.286 4.054 4.340 0.000 0.000 0.212 128 L C 2.683 179.445 176.870 -0.181 0.000 1.073 128 L CA 1.535 56.301 54.840 -0.124 0.000 0.753 128 L CB -1.042 40.978 42.059 -0.065 0.000 0.890 128 L HN 0.431 nan 8.230 nan 0.000 0.432 129 A N -0.031 122.651 122.820 -0.231 0.000 1.858 129 A HA -0.241 4.079 4.320 0.000 0.000 0.216 129 A C 2.143 179.404 177.584 -0.539 0.000 1.190 129 A CA 1.905 53.809 52.037 -0.222 0.000 0.617 129 A CB -0.576 18.334 19.000 -0.151 0.000 0.827 129 A HN 0.495 nan 8.150 nan 0.000 0.443 130 E N -0.813 118.908 120.200 -0.798 0.000 2.085 130 E HA -0.144 4.206 4.350 0.000 0.000 0.194 130 E C 2.093 178.322 176.600 -0.618 0.000 0.994 130 E CA 1.631 57.389 56.400 -1.069 0.000 0.801 130 E CB -0.402 28.896 29.700 -0.670 0.000 0.743 130 E HN 0.625 nan 8.360 nan 0.000 0.453 131 T N 2.111 116.405 114.554 -0.434 0.000 2.643 131 T HA -0.145 4.205 4.350 0.000 0.000 0.264 131 T C 1.914 176.400 174.700 -0.356 0.000 1.045 131 T CA 1.547 63.393 62.100 -0.422 0.000 1.155 131 T CB -0.325 68.325 68.868 -0.364 0.000 0.863 131 T HN 0.149 nan 8.240 nan 0.000 0.420 132 L N 1.126 122.202 121.223 -0.246 0.000 2.353 132 L HA 0.255 4.595 4.340 0.000 0.000 0.220 132 L C 2.413 179.201 176.870 -0.138 0.000 1.133 132 L CA 1.235 55.986 54.840 -0.149 0.000 0.798 132 L CB -1.406 40.618 42.059 -0.057 0.000 0.922 132 L HN 0.141 nan 8.230 nan 0.000 0.445 133 A N 0.279 122.983 122.820 -0.193 0.000 1.930 133 A HA 0.064 4.384 4.320 0.000 0.000 0.215 133 A C 2.729 180.221 177.584 -0.154 0.000 1.176 133 A CA 1.809 53.770 52.037 -0.127 0.000 0.632 133 A CB -0.659 18.251 19.000 -0.149 0.000 0.819 133 A HN 0.448 nan 8.150 nan 0.000 0.445 134 R N 0.317 120.678 120.500 -0.232 0.000 2.066 134 R HA 0.037 4.377 4.340 0.000 0.000 0.232 134 R C 1.936 178.113 176.300 -0.205 0.000 1.131 134 R CA 1.694 57.667 56.100 -0.212 0.000 0.955 134 R CB -1.845 28.295 30.300 -0.267 0.000 0.851 134 R HN 0.940 nan 8.270 nan 0.000 0.432 135 L N -1.145 119.931 121.223 -0.245 0.000 2.675 135 L HA 0.335 4.675 4.340 0.000 0.000 0.238 135 L C 1.264 178.028 176.870 -0.177 0.000 1.155 135 L CA 0.969 55.672 54.840 -0.229 0.000 0.881 135 L CB 0.012 41.923 42.059 -0.247 0.000 1.008 135 L HN 0.218 nan 8.230 nan 0.000 0.443 136 L N 0.608 121.727 121.223 -0.173 0.000 3.069 136 L HA 0.174 4.514 4.340 0.000 0.000 0.271 136 L C 0.071 176.834 176.870 -0.178 0.000 1.201 136 L CA -0.083 54.635 54.840 -0.203 0.000 1.015 136 L CB -0.101 41.784 42.059 -0.289 0.000 1.371 136 L HN 0.474 nan 8.230 nan 0.000 0.574 137 D N 0.204 120.525 120.400 -0.132 0.000 2.713 137 D HA -0.196 4.444 4.640 0.000 0.000 0.231 137 D C -0.401 175.855 176.300 -0.073 0.000 1.173 137 D CA 0.195 54.139 54.000 -0.094 0.000 0.628 137 D CB -1.643 39.107 40.800 -0.082 0.000 1.033 137 D HN 0.089 nan 8.370 nan 0.000 0.419 138 V N 0.939 120.817 119.914 -0.060 0.000 2.495 138 V HA 0.380 4.500 4.120 0.000 0.000 0.298 138 V C -1.732 174.392 176.094 0.051 0.000 1.031 138 V CA -1.568 60.731 62.300 -0.002 0.000 0.871 138 V CB 1.940 33.775 31.823 0.021 0.000 0.988 138 V HN 0.089 nan 8.190 nan 0.000 0.432 139 P HA 0.036 nan 4.420 nan 0.000 0.264 139 P C -1.077 176.301 177.300 0.130 0.000 1.183 139 P CA 0.366 63.503 63.100 0.061 0.000 0.763 139 P CB 0.317 32.026 31.700 0.014 0.000 0.807 140 F N 1.986 121.917 119.950 -0.031 0.000 2.565 140 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 140 F C -0.814 174.976 175.800 -0.016 0.000 1.091 140 F CA -0.322 57.664 58.000 -0.024 0.000 0.915 140 F CB 2.483 41.466 39.000 -0.028 0.000 1.208 140 F HN 0.287 nan 8.300 nan 0.000 0.453 141 T N 6.594 120.564 114.554 -0.974 0.000 2.956 141 T HA 0.556 4.906 4.350 0.000 0.000 0.312 141 T C -1.038 173.174 174.700 -0.813 0.000 1.151 141 T CA -0.613 61.084 62.100 -0.672 0.000 1.024 141 T CB 0.994 69.679 68.868 -0.304 0.000 1.140 141 T HN 0.691 nan 8.240 nan 0.000 0.473 142 M N 2.931 122.290 119.600 -0.402 0.000 2.537 142 M HA 0.819 5.299 4.480 0.000 0.000 0.324 142 M C -0.273 175.999 176.300 -0.047 0.000 1.187 142 M CA -0.776 54.446 55.300 -0.130 0.000 0.993 142 M CB 1.963 34.615 32.600 0.087 0.000 1.666 142 M HN 0.801 nan 8.290 nan 0.000 0.461 143 A N 1.125 123.949 122.820 0.006 0.000 2.606 143 A HA 0.631 4.951 4.320 0.000 0.000 0.293 143 A C -2.039 175.542 177.584 -0.004 0.000 1.082 143 A CA -0.677 51.356 52.037 -0.006 0.000 0.685 143 A CB 1.720 20.706 19.000 -0.023 0.000 1.284 143 A HN 0.677 nan 8.150 nan 0.000 0.408 144 D N 0.890 121.288 120.400 -0.003 0.000 2.408 144 D HA 0.591 5.231 4.640 0.000 0.000 0.243 144 D C 0.991 177.278 176.300 -0.022 0.000 1.075 144 D CA 0.301 54.296 54.000 -0.008 0.000 0.832 144 D CB 1.927 42.735 40.800 0.013 0.000 1.162 144 D HN 0.627 nan 8.370 nan 0.000 0.515 145 A N 2.853 125.649 122.820 -0.040 0.000 2.076 145 A HA -0.136 4.184 4.320 0.000 0.000 0.220 145 A C 1.888 179.455 177.584 -0.027 0.000 1.160 145 A CA 1.632 53.646 52.037 -0.039 0.000 0.653 145 A CB -0.333 18.637 19.000 -0.051 0.000 0.801 145 A HN 0.630 nan 8.150 nan 0.000 0.455 146 T N -0.039 114.503 114.554 -0.021 0.000 2.857 146 T HA -0.113 4.237 4.350 0.000 0.000 0.266 146 T C 2.175 176.869 174.700 -0.011 0.000 1.048 146 T CA 1.942 64.032 62.100 -0.016 0.000 1.139 146 T CB -0.518 68.344 68.868 -0.011 0.000 0.874 146 T HN 0.846 nan 8.240 nan 0.000 0.455 147 T N 0.643 115.193 114.554 -0.008 0.000 2.962 147 T HA 0.029 4.379 4.350 0.000 0.000 0.270 147 T C 1.770 176.466 174.700 -0.007 0.000 1.088 147 T CA 0.598 62.695 62.100 -0.004 0.000 1.127 147 T CB -0.459 68.408 68.868 -0.000 0.000 0.883 147 T HN 0.130 nan 8.240 nan 0.000 0.493 148 L N 1.425 122.642 121.223 -0.011 0.000 2.313 148 L HA 0.206 4.546 4.340 0.000 0.000 0.214 148 L C 1.764 178.626 176.870 -0.013 0.000 1.119 148 L CA 0.793 55.625 54.840 -0.012 0.000 0.809 148 L CB -0.922 41.127 42.059 -0.017 0.000 0.933 148 L HN 0.259 nan 8.230 nan 0.000 0.449 153 Y N 0.212 120.507 120.300 -0.008 0.000 2.224 153 Y HA 0.297 4.847 4.550 0.000 0.000 0.289 153 Y C 2.951 178.846 175.900 -0.009 0.000 1.146 153 Y CA 3.270 61.364 58.100 -0.009 0.000 1.182 153 Y CB -1.048 37.408 38.460 -0.008 0.000 0.983 153 Y HN 2.195 nan 8.280 nan 0.000 0.524 154 V N -2.513 117.398 119.914 -0.006 0.000 4.935 154 V HA -0.324 3.796 4.120 0.000 0.000 0.273 154 V C 1.123 177.215 176.094 -0.004 0.000 0.517 154 V CA 0.609 62.906 62.300 -0.005 0.000 0.745 154 V CB -2.716 29.104 31.823 -0.006 0.000 0.647 154 V HN 1.704 nan 8.190 nan 0.000 1.220 155 G N -0.781 108.016 108.800 -0.004 0.000 2.485 155 G HA2 -0.028 3.932 3.960 0.000 0.000 0.221 155 G HA3 -0.028 3.932 3.960 0.000 0.000 0.221 155 G C 1.252 176.153 174.900 0.001 0.000 1.115 155 G CA 1.706 46.804 45.100 -0.003 0.000 0.751 155 G HN 1.579 nan 8.290 nan 0.000 0.567 156 E N 0.610 120.811 120.200 0.002 0.000 2.158 156 E HA -0.048 4.302 4.350 0.000 0.000 0.191 156 E C 2.028 178.632 176.600 0.006 0.000 0.982 156 E CA 1.255 57.658 56.400 0.005 0.000 0.823 156 E CB -0.501 29.202 29.700 0.004 0.000 0.766 156 E HN 0.432 nan 8.360 nan 0.000 0.468 157 D N 0.228 120.630 120.400 0.004 0.000 2.097 157 D HA -0.104 4.536 4.640 0.000 0.000 0.197 157 D C 2.044 178.347 176.300 0.006 0.000 0.984 157 D CA 1.472 55.474 54.000 0.004 0.000 0.826 157 D CB -0.159 40.641 40.800 0.000 0.000 0.973 157 D HN 0.251 nan 8.370 nan 0.000 0.460 158 V N 1.686 121.602 119.914 0.004 0.000 2.332 158 V HA -0.248 3.872 4.120 0.000 0.000 0.248 158 V C 2.398 178.504 176.094 0.020 0.000 1.055 158 V CA 2.403 64.707 62.300 0.007 0.000 1.038 158 V CB -0.662 31.160 31.823 -0.002 0.000 0.651 158 V HN 0.472 nan 8.190 nan 0.000 0.450 159 E N -0.070 120.140 120.200 0.018 0.000 2.371 159 E HA -0.196 4.154 4.350 0.000 0.000 0.194 159 E C 1.913 178.527 176.600 0.023 0.000 1.012 159 E CA 0.927 57.341 56.400 0.024 0.000 0.860 159 E CB -0.454 29.258 29.700 0.020 0.000 0.811 159 E HN 0.554 nan 8.360 nan 0.000 0.502 160 N N 2.048 120.758 118.700 0.017 0.000 2.166 160 N HA -0.135 4.605 4.740 0.000 0.000 0.186 160 N C 1.734 177.250 175.510 0.010 0.000 1.019 160 N CA 1.097 54.156 53.050 0.014 0.000 0.856 160 N CB -0.197 38.296 38.487 0.010 0.000 0.993 160 N HN 0.313 nan 8.380 nan 0.000 0.426 161 I N 0.271 120.848 120.570 0.012 0.000 2.423 161 I HA -0.251 3.919 4.170 0.000 0.000 0.254 161 I C 1.585 177.701 176.117 -0.002 0.000 1.151 161 I CA 0.540 61.842 61.300 0.003 0.000 1.421 161 I CB -0.217 37.798 38.000 0.026 0.000 1.079 161 I HN 0.129 nan 8.210 nan 0.000 0.431 162 I N 1.009 121.589 120.570 0.017 0.000 2.286 162 I HA -0.239 3.931 4.170 0.000 0.000 0.245 162 I C 2.744 178.866 176.117 0.009 0.000 1.104 162 I CA 1.536 62.845 61.300 0.015 0.000 1.397 162 I CB -1.375 36.646 38.000 0.034 0.000 1.072 162 I HN 0.461 nan 8.210 nan 0.000 0.417 163 Q N 1.418 121.228 119.800 0.017 0.000 2.172 163 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 163 Q C 2.152 178.160 176.000 0.013 0.000 0.964 163 Q CA 1.909 57.729 55.803 0.028 0.000 0.855 163 Q CB -0.567 28.193 28.738 0.037 0.000 0.918 163 Q HN 0.431 nan 8.270 nan 0.000 0.444 164 K N 1.126 121.523 120.400 -0.004 0.000 2.211 164 K HA -0.002 4.318 4.320 0.000 0.000 0.203 164 K C 1.827 178.399 176.600 -0.047 0.000 1.050 164 K CA 1.190 57.464 56.287 -0.022 0.000 0.945 164 K CB -0.598 31.886 32.500 -0.027 0.000 0.732 164 K HN 0.296 nan 8.250 nan 0.000 0.451 165 L N -0.031 121.161 121.223 -0.051 0.000 2.131 165 L HA 0.224 4.564 4.340 0.000 0.000 0.206 165 L C 2.241 179.074 176.870 -0.061 0.000 1.087 165 L CA 1.093 55.891 54.840 -0.069 0.000 0.767 165 L CB -0.100 41.913 42.059 -0.076 0.000 0.917 165 L HN 0.344 nan 8.230 nan 0.000 0.441 166 L N -0.673 120.527 121.223 -0.039 0.000 2.141 166 L HA -0.199 4.141 4.340 0.000 0.000 0.209 166 L C 3.024 179.805 176.870 -0.148 0.000 1.094 166 L CA 1.371 56.188 54.840 -0.040 0.000 0.763 166 L CB -1.010 41.074 42.059 0.041 0.000 0.908 166 L HN 0.465 nan 8.230 nan 0.000 0.437 167 Q N 0.675 120.400 119.800 -0.125 0.000 2.020 167 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 167 Q C 2.458 178.300 176.000 -0.263 0.000 0.982 167 Q CA 2.339 58.013 55.803 -0.215 0.000 0.838 167 Q CB -1.107 27.591 28.738 -0.068 0.000 0.899 167 Q HN 0.546 nan 8.270 nan 0.000 0.423 168 K N -0.361 119.951 120.400 -0.146 0.000 2.504 168 K HA 0.142 4.462 4.320 0.000 0.000 0.195 168 K C 2.073 178.601 176.600 -0.121 0.000 1.036 168 K CA 1.076 57.297 56.287 -0.110 0.000 0.984 168 K CB -1.369 31.101 32.500 -0.050 0.000 0.788 168 K HN 0.806 nan 8.250 nan 0.000 0.488 169 C N 0.831 120.037 119.300 -0.156 0.000 2.799 169 C HA 0.172 4.632 4.460 0.000 0.000 0.267 169 C C -0.393 174.495 174.990 -0.171 0.000 1.257 169 C CA 0.606 59.551 59.018 -0.121 0.000 1.702 169 C CB -0.825 26.868 27.740 -0.077 0.000 1.934 169 C HN 0.757 nan 8.230 nan 0.000 0.594 170 D N -0.744 119.444 120.400 -0.354 0.000 3.017 170 D HA -0.238 4.402 4.640 0.000 0.000 0.220 170 D C 0.387 176.499 176.300 -0.313 0.000 1.141 170 D CA 1.304 55.045 54.000 -0.432 0.000 0.848 170 D CB -2.235 38.483 40.800 -0.137 0.000 1.102 170 D HN 0.756 nan 8.370 nan 0.000 0.427 171 Y N -2.861 117.442 120.300 0.005 0.000 4.798 171 Y HA -0.304 4.246 4.550 -0.000 0.000 0.237 171 Y C 0.684 176.587 175.900 0.006 0.000 1.017 171 Y CA 0.714 58.817 58.100 0.005 0.000 2.010 171 Y CB -1.646 36.817 38.460 0.004 0.000 1.582 171 Y HN 0.226 nan 8.280 nan 0.000 0.621 172 D N 0.677 121.123 120.400 0.077 0.000 2.316 172 D HA 0.358 4.998 4.640 0.000 0.000 0.245 172 D C 0.988 177.312 176.300 0.041 0.000 1.171 172 D CA 0.073 54.108 54.000 0.058 0.000 0.856 172 D CB 1.629 42.448 40.800 0.032 0.000 1.090 172 D HN 0.004 nan 8.370 nan 0.000 0.476 173 V N 4.377 124.318 119.914 0.045 0.000 2.407 173 V HA -0.294 3.826 4.120 0.000 0.000 0.248 173 V C 2.422 178.532 176.094 0.027 0.000 1.055 173 V CA 2.311 64.632 62.300 0.035 0.000 1.049 173 V CB -0.762 31.081 31.823 0.033 0.000 0.662 173 V HN 0.701 nan 8.190 nan 0.000 0.455 174 Q N 1.517 121.332 119.800 0.025 0.000 2.046 174 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 174 Q C 2.196 178.213 176.000 0.028 0.000 0.975 174 Q CA 2.278 58.095 55.803 0.024 0.000 0.836 174 Q CB -0.636 28.114 28.738 0.021 0.000 0.896 174 Q HN 0.494 nan 8.270 nan 0.000 0.428 175 K N 1.021 121.435 120.400 0.024 0.000 2.147 175 K HA 0.107 4.427 4.320 0.000 0.000 0.205 175 K C 2.193 178.809 176.600 0.027 0.000 1.049 175 K CA 1.407 57.709 56.287 0.024 0.000 0.936 175 K CB -1.137 31.367 32.500 0.008 0.000 0.722 175 K HN 0.528 nan 8.250 nan 0.000 0.446 176 A N 0.492 123.321 122.820 0.016 0.000 1.902 176 A HA -0.022 4.298 4.320 0.000 0.000 0.217 176 A C 2.673 180.262 177.584 0.008 0.000 1.181 176 A CA 2.504 54.544 52.037 0.005 0.000 0.623 176 A CB -0.997 18.006 19.000 0.006 0.000 0.818 176 A HN 0.765 nan 8.150 nan 0.000 0.443 177 Q N -1.355 118.457 119.800 0.020 0.000 2.226 177 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 177 Q C 2.265 178.287 176.000 0.037 0.000 0.975 177 Q CA 2.631 58.445 55.803 0.019 0.000 0.866 177 Q CB -1.341 27.407 28.738 0.018 0.000 0.915 177 Q HN 0.917 nan 8.270 nan 0.000 0.440 178 R N 0.447 120.997 120.500 0.084 0.000 2.193 178 R HA 0.367 4.707 4.340 0.000 0.000 0.213 178 R C 1.773 178.210 176.300 0.229 0.000 1.055 178 R CA 0.775 57.003 56.100 0.214 0.000 0.995 178 R CB -1.281 29.157 30.300 0.230 0.000 0.893 178 R HN 0.843 nan 8.270 nan 0.000 0.459 179 G N 0.038 108.893 108.800 0.092 0.000 2.647 179 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 179 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 179 G C -0.100 174.803 174.900 0.005 0.000 1.252 179 G CA -0.141 44.989 45.100 0.050 0.000 0.846 179 G HN 0.468 nan 8.290 nan 0.000 0.589 180 I N 0.125 120.715 120.570 0.033 0.000 2.474 180 I HA 0.331 4.501 4.170 0.000 0.000 0.294 180 I C -0.478 175.560 176.117 -0.132 0.000 1.005 180 I CA -0.841 60.458 61.300 -0.002 0.000 1.113 180 I CB 2.315 40.447 38.000 0.219 0.000 1.289 180 I HN 0.070 nan 8.210 nan 0.000 0.436 181 V N 6.102 125.861 119.914 -0.258 0.000 2.487 181 V HA 0.285 4.405 4.120 0.000 0.000 0.298 181 V C -1.123 174.947 176.094 -0.039 0.000 1.028 181 V CA -0.768 61.367 62.300 -0.274 0.000 0.860 181 V CB 1.705 33.306 31.823 -0.371 0.000 0.991 181 V HN 0.512 nan 8.190 nan 0.000 0.427 182 Y N 5.978 126.181 120.300 -0.163 0.000 2.328 182 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 182 Y C -0.467 175.447 175.900 0.024 0.000 0.966 182 Y CA -1.033 57.082 58.100 0.026 0.000 1.136 182 Y CB 1.091 39.661 38.460 0.184 0.000 1.170 182 Y HN 0.456 nan 8.280 nan 0.000 0.470 183 I N 6.167 126.431 120.570 -0.511 0.000 2.312 183 I HA 0.183 4.353 4.170 0.000 0.000 0.290 183 I C -0.242 175.470 176.117 -0.676 0.000 1.008 183 I CA -0.476 60.578 61.300 -0.411 0.000 1.226 183 I CB 0.950 38.847 38.000 -0.172 0.000 1.371 183 I HN 0.650 nan 8.210 nan 0.000 0.468 184 D N 5.163 125.318 120.400 -0.408 0.000 2.229 184 D HA 0.254 4.894 4.640 0.000 0.000 0.249 184 D C 0.053 176.298 176.300 -0.091 0.000 1.027 184 D CA 0.185 54.064 54.000 -0.202 0.000 0.923 184 D CB 1.108 41.980 40.800 0.119 0.000 1.174 184 D HN 0.465 nan 8.370 nan 0.000 0.443 185 Q N 1.345 121.117 119.800 -0.048 0.000 2.478 185 Q HA -0.184 4.156 4.340 0.000 0.000 0.286 185 Q C 0.931 176.874 176.000 -0.096 0.000 1.299 185 Q CA 0.086 55.852 55.803 -0.061 0.000 0.826 185 Q CB -1.151 27.568 28.738 -0.031 0.000 1.199 185 Q HN 0.637 nan 8.270 nan 0.000 0.451 186 I N 0.566 121.072 120.570 -0.107 0.000 2.546 186 I HA -0.185 3.985 4.170 0.000 0.000 0.255 186 I C 2.096 178.121 176.117 -0.153 0.000 1.163 186 I CA 1.536 62.786 61.300 -0.084 0.000 1.457 186 I CB -0.261 37.734 38.000 -0.009 0.000 1.092 186 I HN 0.442 nan 8.210 nan 0.000 0.434 187 D N 1.726 121.871 120.400 -0.426 0.000 2.310 187 D HA -0.183 4.457 4.640 0.000 0.000 0.212 187 D C 1.919 178.125 176.300 -0.156 0.000 0.965 187 D CA 1.426 55.040 54.000 -0.644 0.000 0.879 187 D CB -0.277 39.647 40.800 -1.459 0.000 0.921 187 D HN 0.245 nan 8.370 nan 0.000 0.510 188 K N 1.560 121.881 120.400 -0.131 0.000 2.155 188 K HA 0.114 4.434 4.320 0.000 0.000 0.203 188 K C 2.297 178.867 176.600 -0.049 0.000 1.052 188 K CA 1.064 57.310 56.287 -0.069 0.000 0.948 188 K CB -1.100 31.366 32.500 -0.057 0.000 0.728 188 K HN 0.605 nan 8.250 nan 0.000 0.448 189 I N -0.122 120.423 120.570 -0.041 0.000 3.735 189 I HA 0.114 4.284 4.170 0.000 0.000 0.310 189 I C 0.770 176.878 176.117 -0.014 0.000 1.270 189 I CA -0.116 61.168 61.300 -0.027 0.000 1.207 189 I CB -0.443 37.543 38.000 -0.023 0.000 1.013 189 I HN 0.159 nan 8.210 nan 0.000 0.452 190 S N 1.508 117.206 115.700 -0.002 0.000 2.566 190 S HA 0.357 4.827 4.470 0.000 0.000 0.280 190 S C 0.984 175.557 174.600 -0.044 0.000 1.343 190 S CA -0.045 58.163 58.200 0.013 0.000 1.036 190 S CB 0.456 63.672 63.200 0.026 0.000 0.866 190 S HN 0.730 nan 8.310 nan 0.000 0.526 205 E N 0.994 121.185 120.200 -0.014 0.000 2.110 205 E HA 0.065 4.415 4.350 0.000 0.000 0.193 205 E C 2.684 179.277 176.600 -0.012 0.000 0.988 205 E CA 2.146 58.541 56.400 -0.010 0.000 0.804 205 E CB -1.318 28.376 29.700 -0.009 0.000 0.745 205 E HN 0.953 nan 8.360 nan 0.000 0.458 206 G N 0.262 109.054 108.800 -0.014 0.000 2.450 206 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 206 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 206 G C 1.919 176.809 174.900 -0.018 0.000 1.130 206 G CA 1.291 46.382 45.100 -0.015 0.000 0.760 206 G HN 0.473 nan 8.290 nan 0.000 0.557 207 V N 0.515 120.418 119.914 -0.018 0.000 2.358 207 V HA -0.222 3.898 4.120 0.000 0.000 0.246 207 V C 2.878 178.955 176.094 -0.027 0.000 1.047 207 V CA 2.094 64.381 62.300 -0.022 0.000 1.035 207 V CB -0.577 31.233 31.823 -0.021 0.000 0.658 207 V HN 0.459 nan 8.190 nan 0.000 0.452 208 Q N 0.019 119.806 119.800 -0.022 0.000 2.135 208 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 208 Q C 2.489 178.469 176.000 -0.035 0.000 0.981 208 Q CA 2.327 58.115 55.803 -0.024 0.000 0.856 208 Q CB -0.401 28.333 28.738 -0.007 0.000 0.902 208 Q HN 0.829 nan 8.270 nan 0.000 0.425 209 Q N 0.477 120.259 119.800 -0.029 0.000 2.137 209 Q HA 0.122 4.462 4.340 0.000 0.000 0.198 209 Q C 2.099 178.076 176.000 -0.039 0.000 0.960 209 Q CA 1.243 57.027 55.803 -0.031 0.000 0.847 209 Q CB -0.588 28.137 28.738 -0.022 0.000 0.915 209 Q HN 0.511 nan 8.270 nan 0.000 0.448 210 A N 0.411 123.210 122.820 -0.035 0.000 1.929 210 A HA 0.274 4.594 4.320 0.000 0.000 0.216 210 A C 2.588 180.140 177.584 -0.052 0.000 1.176 210 A CA 2.205 54.220 52.037 -0.036 0.000 0.628 210 A CB -0.833 18.152 19.000 -0.026 0.000 0.816 210 A HN 1.318 nan 8.150 nan 0.000 0.444 211 L N -1.371 119.814 121.223 -0.063 0.000 2.291 211 L HA 0.243 4.583 4.340 0.000 0.000 0.214 211 L C 2.460 179.239 176.870 -0.152 0.000 1.120 211 L CA 2.002 56.784 54.840 -0.098 0.000 0.799 211 L CB -1.487 40.520 42.059 -0.086 0.000 0.925 211 L HN 0.458 nan 8.230 nan 0.000 0.446 212 L N 0.588 121.743 121.223 -0.115 0.000 2.109 212 L HA 0.024 4.364 4.340 0.000 0.000 0.207 212 L C 3.072 179.865 176.870 -0.127 0.000 1.086 212 L CA 2.365 57.130 54.840 -0.124 0.000 0.760 212 L CB -0.950 41.063 42.059 -0.077 0.000 0.910 212 L HN 0.463 nan 8.230 nan 0.000 0.437 213 K N -0.757 119.588 120.400 -0.092 0.000 2.103 213 K HA -0.071 4.249 4.320 0.000 0.000 0.207 213 K C 2.233 178.780 176.600 -0.088 0.000 1.048 213 K CA 2.301 58.545 56.287 -0.071 0.000 0.930 213 K CB -2.060 30.414 32.500 -0.044 0.000 0.716 213 K HN 0.469 nan 8.250 nan 0.000 0.444 214 L N 0.747 121.893 121.223 -0.128 0.000 1.955 214 L HA 0.040 4.380 4.340 0.000 0.000 0.213 214 L C 2.825 179.521 176.870 -0.290 0.000 1.072 214 L CA 2.463 57.211 54.840 -0.153 0.000 0.755 214 L CB -1.409 40.540 42.059 -0.184 0.000 0.888 214 L HN 0.545 nan 8.230 nan 0.000 0.432 215 I N -0.632 119.607 120.570 -0.552 0.000 2.181 215 I HA -0.383 3.787 4.170 0.000 0.000 0.247 215 I C 2.668 178.666 176.117 -0.198 0.000 1.081 215 I CA 2.325 63.250 61.300 -0.625 0.000 1.340 215 I CB -0.334 37.398 38.000 -0.447 0.000 1.036 215 I HN 0.703 nan 8.210 nan 0.000 0.417 216 E N 0.730 120.859 120.200 -0.119 0.000 2.004 216 E HA 0.091 4.441 4.350 0.000 0.000 0.192 216 E C 0.664 177.270 176.600 0.009 0.000 0.987 216 E CA 1.376 57.755 56.400 -0.036 0.000 0.822 216 E CB -0.100 29.579 29.700 -0.035 0.000 0.779 216 E HN 0.446 nan 8.360 nan 0.000 0.458 217 G N -1.800 107.004 108.800 0.006 0.000 2.329 217 G HA2 0.380 4.340 3.960 0.000 0.000 0.308 217 G HA3 0.380 4.340 3.960 0.000 0.000 0.308 217 G C -0.687 174.225 174.900 0.021 0.000 1.587 217 G CA -0.372 44.749 45.100 0.035 0.000 0.978 217 G HN 0.533 nan 8.290 nan 0.000 0.685 240 T N -0.970 113.642 114.554 0.097 0.000 3.163 240 T HA -0.013 4.337 4.350 0.000 0.000 0.260 240 T C 1.255 176.094 174.700 0.231 0.000 1.156 240 T CA 0.993 63.199 62.100 0.177 0.000 1.072 240 T CB -0.152 68.868 68.868 0.254 0.000 0.937 240 T HN 0.233 nan 8.240 nan 0.000 0.528 241 S N 1.790 117.573 115.700 0.138 0.000 2.345 241 S HA 0.001 4.471 4.470 0.000 0.000 0.220 241 S C 2.683 177.358 174.600 0.124 0.000 1.031 241 S CA 1.465 59.741 58.200 0.127 0.000 0.996 241 S CB -0.728 62.510 63.200 0.064 0.000 0.882 241 S HN 0.852 nan 8.310 nan 0.000 0.445 242 K N 1.957 122.395 120.400 0.063 0.000 2.152 242 K HA 0.051 4.371 4.320 0.000 0.000 0.206 242 K C 1.081 177.713 176.600 0.053 0.000 1.048 242 K CA 1.373 57.666 56.287 0.011 0.000 0.933 242 K CB -1.407 31.086 32.500 -0.013 0.000 0.721 242 K HN 0.752 nan 8.250 nan 0.000 0.447 243 I N -1.478 119.116 120.570 0.041 0.000 2.638 243 I HA 0.464 4.634 4.170 0.000 0.000 0.286 243 I C 0.145 176.159 176.117 -0.172 0.000 1.088 243 I CA -0.977 60.275 61.300 -0.079 0.000 1.397 243 I CB 0.794 38.651 38.000 -0.238 0.000 1.414 243 I HN 0.136 nan 8.210 nan 0.000 0.566 244 L N 6.551 127.567 121.223 -0.344 0.000 2.326 244 L HA 0.482 4.822 4.340 0.000 0.000 0.278 244 L C -1.221 175.372 176.870 -0.462 0.000 1.092 244 L CA 0.349 54.852 54.840 -0.561 0.000 0.810 244 L CB 0.581 42.136 42.059 -0.839 0.000 1.153 244 L HN 0.498 nan 8.230 nan 0.000 0.439 245 F N 5.873 125.743 119.950 -0.134 0.000 2.426 245 F HA 0.537 5.064 4.527 0.000 0.000 0.348 245 F C -0.033 175.752 175.800 -0.025 0.000 1.124 245 F CA -0.395 57.571 58.000 -0.056 0.000 1.008 245 F CB 1.214 40.185 39.000 -0.048 0.000 1.139 245 F HN 0.246 nan 8.300 nan 0.000 0.452 246 I N 3.500 124.179 120.570 0.181 0.000 2.389 246 I HA 0.362 4.532 4.170 0.000 0.000 0.288 246 I C -1.090 175.089 176.117 0.105 0.000 0.999 246 I CA -0.509 60.908 61.300 0.194 0.000 1.129 246 I CB 1.484 39.671 38.000 0.311 0.000 1.288 246 I HN 0.490 nan 8.210 nan 0.000 0.444 247 C N 5.048 124.377 119.300 0.049 0.000 2.293 247 C HA 0.678 5.138 4.460 0.000 0.000 0.323 247 C C 0.814 175.801 174.990 -0.007 0.000 1.240 247 C CA -0.706 58.261 59.018 -0.084 0.000 1.497 247 C CB 0.275 28.006 27.740 -0.014 0.000 2.171 247 C HN 0.929 nan 8.230 nan 0.000 0.465 248 G N 1.711 110.432 108.800 -0.132 0.000 2.389 248 G HA2 0.760 4.720 3.960 0.000 0.000 0.317 248 G HA3 0.760 4.720 3.960 0.000 0.000 0.317 248 G C -0.323 174.658 174.900 0.136 0.000 1.137 248 G CA -0.320 44.879 45.100 0.163 0.000 0.870 248 G HN 1.170 nan 8.290 nan 0.000 0.496 249 G N -1.253 107.694 108.800 0.245 0.000 2.702 249 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 249 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 249 G C 0.338 175.395 174.900 0.262 0.000 1.463 249 G CA 0.465 45.662 45.100 0.162 0.000 0.890 249 G HN 1.091 nan 8.290 nan 0.000 0.534 250 A N 1.002 123.870 122.820 0.080 0.000 1.897 250 A HA 0.438 4.758 4.320 0.000 0.000 0.215 250 A C 1.085 178.787 177.584 0.196 0.000 1.181 250 A CA 1.041 53.150 52.037 0.119 0.000 0.620 250 A CB -0.714 18.321 19.000 0.058 0.000 0.821 250 A HN 1.526 nan 8.150 nan 0.000 0.443 251 F N -1.820 118.091 119.950 -0.065 0.000 2.797 251 F HA -0.277 4.250 4.527 0.000 0.000 0.273 251 F C 1.561 177.338 175.800 -0.039 0.000 1.020 251 F CA 0.133 57.999 58.000 -0.222 0.000 0.961 251 F CB -1.680 37.037 39.000 -0.472 0.000 1.020 251 F HN 0.311 nan 8.300 nan 0.000 0.840 252 A N 0.688 123.625 122.820 0.194 0.000 1.933 252 A HA 0.015 4.335 4.320 0.000 0.000 0.218 252 A C 2.402 180.121 177.584 0.224 0.000 1.175 252 A CA 1.871 54.011 52.037 0.171 0.000 0.628 252 A CB -0.773 18.303 19.000 0.126 0.000 0.814 252 A HN 0.800 nan 8.150 nan 0.000 0.444 253 G N -0.733 108.313 108.800 0.409 0.000 2.494 253 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 253 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 253 G C 1.370 176.526 174.900 0.427 0.000 1.140 253 G CA 0.808 46.155 45.100 0.412 0.000 0.801 253 G HN 0.460 nan 8.290 nan 0.000 0.536 254 L N 1.343 122.808 121.223 0.402 0.000 2.081 254 L HA -0.108 4.232 4.340 0.000 0.000 0.212 254 L C 2.120 179.048 176.870 0.097 0.000 1.080 254 L CA 2.435 57.365 54.840 0.150 0.000 0.754 254 L CB -0.482 41.474 42.059 -0.172 0.000 0.893 254 L HN 0.219 nan 8.230 nan 0.000 0.433 255 D N -0.373 120.081 120.400 0.090 0.000 2.149 255 D HA -0.197 4.443 4.640 0.000 0.000 0.198 255 D C 2.149 178.487 176.300 0.063 0.000 0.990 255 D CA 1.962 55.996 54.000 0.057 0.000 0.839 255 D CB 0.189 41.022 40.800 0.055 0.000 0.948 255 D HN 0.452 nan 8.370 nan 0.000 0.460 256 K N 0.333 120.787 120.400 0.090 0.000 2.076 256 K HA 0.084 4.404 4.320 0.000 0.000 0.204 256 K C 2.369 179.012 176.600 0.072 0.000 1.051 256 K CA 1.165 57.497 56.287 0.074 0.000 0.949 256 K CB -1.294 31.253 32.500 0.078 0.000 0.726 256 K HN 0.140 nan 8.250 nan 0.000 0.443 257 V N 0.878 120.853 119.914 0.101 0.000 2.427 257 V HA -0.139 3.981 4.120 0.000 0.000 0.248 257 V C 2.244 178.374 176.094 0.060 0.000 1.051 257 V CA 1.686 64.041 62.300 0.091 0.000 1.048 257 V CB -0.351 31.555 31.823 0.139 0.000 0.666 257 V HN 0.570 nan 8.190 nan 0.000 0.456 258 I N -0.014 120.586 120.570 0.050 0.000 2.226 258 I HA -0.198 3.972 4.170 0.000 0.000 0.245 258 I C 2.578 178.707 176.117 0.020 0.000 1.100 258 I CA 1.862 63.176 61.300 0.023 0.000 1.374 258 I CB -0.519 37.484 38.000 0.005 0.000 1.057 258 I HN 0.292 nan 8.210 nan 0.000 0.413 259 S N -0.378 115.337 115.700 0.025 0.000 2.402 259 S HA -0.233 4.237 4.470 0.000 0.000 0.229 259 S C 2.317 176.930 174.600 0.021 0.000 1.021 259 S CA 1.598 59.810 58.200 0.021 0.000 0.974 259 S CB -0.949 62.264 63.200 0.023 0.000 0.800 259 S HN 0.744 nan 8.310 nan 0.000 0.484 260 H N 0.472 119.558 119.070 0.027 0.000 2.491 260 H HA 0.241 4.797 4.556 0.000 0.000 0.290 260 H C 2.348 177.688 175.328 0.020 0.000 1.050 260 H CA 1.878 57.940 56.048 0.024 0.000 1.309 260 H CB -0.614 29.166 29.762 0.029 0.000 1.392 260 H HN 0.567 nan 8.280 nan 0.000 0.554 261 R N 0.019 120.530 120.500 0.020 0.000 2.103 261 R HA 0.305 4.645 4.340 0.000 0.000 0.212 261 R C 2.592 178.898 176.300 0.010 0.000 1.107 261 R CA 1.068 57.177 56.100 0.015 0.000 1.025 261 R CB -0.853 29.457 30.300 0.016 0.000 0.929 261 R HN 0.494 nan 8.270 nan 0.000 0.456 262 V N 2.500 122.419 119.914 0.009 0.000 2.809 262 V HA -0.086 4.034 4.120 0.000 0.000 0.256 262 V C 1.061 177.158 176.094 0.006 0.000 1.080 262 V CA 1.069 63.372 62.300 0.005 0.000 1.102 262 V CB -0.675 31.150 31.823 0.003 0.000 0.705 262 V HN 0.828 nan 8.190 nan 0.000 0.475 283 E N 0.196 120.400 120.200 0.007 0.000 2.077 283 E HA 0.084 4.434 4.350 0.000 0.000 0.193 283 E C 2.213 178.814 176.600 0.001 0.000 0.989 283 E CA 2.466 58.870 56.400 0.008 0.000 0.800 283 E CB -1.242 28.466 29.700 0.013 0.000 0.746 283 E HN 1.750 nan 8.360 nan 0.000 0.452 284 G N 0.143 108.943 108.800 0.000 0.000 2.408 284 G HA2 -0.039 3.921 3.960 0.000 0.000 0.217 284 G HA3 -0.039 3.921 3.960 0.000 0.000 0.217 284 G C 1.844 176.739 174.900 -0.009 0.000 1.150 284 G CA 1.950 47.048 45.100 -0.004 0.000 0.776 284 G HN 0.759 nan 8.290 nan 0.000 0.542 285 E N 0.496 120.692 120.200 -0.006 0.000 2.106 285 E HA 0.066 4.416 4.350 0.000 0.000 0.192 285 E C 2.304 178.898 176.600 -0.010 0.000 0.984 285 E CA 1.170 57.565 56.400 -0.008 0.000 0.806 285 E CB -0.433 29.264 29.700 -0.005 0.000 0.750 285 E HN 0.279 nan 8.360 nan 0.000 0.458 286 L N 0.140 121.359 121.223 -0.008 0.000 2.056 286 L HA 0.042 4.382 4.340 0.000 0.000 0.207 286 L C 2.643 179.501 176.870 -0.020 0.000 1.078 286 L CA 1.165 56.000 54.840 -0.009 0.000 0.749 286 L CB -0.570 41.488 42.059 -0.002 0.000 0.901 286 L HN 0.334 nan 8.230 nan 0.000 0.433 287 L N -0.950 120.258 121.223 -0.025 0.000 2.191 287 L HA -0.194 4.146 4.340 0.000 0.000 0.212 287 L C 2.520 179.362 176.870 -0.047 0.000 1.103 287 L CA 1.018 55.832 54.840 -0.044 0.000 0.769 287 L CB -0.745 41.289 42.059 -0.042 0.000 0.908 287 L HN 0.281 nan 8.230 nan 0.000 0.438 288 A N -0.998 121.803 122.820 -0.032 0.000 2.067 288 A HA -0.153 4.167 4.320 0.000 0.000 0.219 288 A C 2.051 179.618 177.584 -0.030 0.000 1.158 288 A CA 1.006 53.025 52.037 -0.030 0.000 0.661 288 A CB -0.164 18.823 19.000 -0.021 0.000 0.801 288 A HN 0.377 nan 8.150 nan 0.000 0.452 289 Q N -0.429 119.354 119.800 -0.028 0.000 2.360 289 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 289 Q C 0.428 176.408 176.000 -0.032 0.000 0.915 289 Q CA -0.071 55.718 55.803 -0.024 0.000 0.943 289 Q CB -0.232 28.497 28.738 -0.016 0.000 1.064 289 Q HN 0.396 nan 8.270 nan 0.000 0.511 290 V N 2.117 122.002 119.914 -0.049 0.000 2.788 290 V HA -0.069 4.051 4.120 0.000 0.000 0.307 290 V C 0.012 176.070 176.094 -0.060 0.000 1.069 290 V CA 0.646 62.905 62.300 -0.068 0.000 1.173 290 V CB 0.775 32.529 31.823 -0.114 0.000 0.925 290 V HN 0.150 nan 8.190 nan 0.000 0.492 291 E N 5.891 126.058 120.200 -0.055 0.000 2.367 291 E HA 0.385 4.735 4.350 0.000 0.000 0.273 291 E C -2.153 174.421 176.600 -0.044 0.000 0.903 291 E CA -1.869 54.506 56.400 -0.041 0.000 0.764 291 E CB 1.711 31.398 29.700 -0.022 0.000 1.252 291 E HN 0.331 nan 8.360 nan 0.000 0.446 292 P HA -0.188 nan 4.420 nan 0.000 0.217 292 P C 1.122 178.418 177.300 -0.006 0.000 1.148 292 P CA 2.345 65.429 63.100 -0.027 0.000 0.828 292 P CB 0.316 32.006 31.700 -0.017 0.000 0.783 293 E N 0.035 120.235 120.200 0.000 0.000 2.204 293 E HA -0.203 4.147 4.350 0.000 0.000 0.194 293 E C 1.560 178.178 176.600 0.029 0.000 0.989 293 E CA 1.525 57.934 56.400 0.015 0.000 0.824 293 E CB -1.573 28.134 29.700 0.012 0.000 0.756 293 E HN 0.313 nan 8.360 nan 0.000 0.477 294 D N 0.454 120.863 120.400 0.016 0.000 2.144 294 D HA -0.096 4.544 4.640 0.000 0.000 0.200 294 D C 1.870 178.211 176.300 0.069 0.000 0.978 294 D CA 0.645 54.664 54.000 0.033 0.000 0.833 294 D CB -0.040 40.757 40.800 -0.004 0.000 0.961 294 D HN 0.283 nan 8.370 nan 0.000 0.470 295 L N 0.701 121.939 121.223 0.025 0.000 2.141 295 L HA -0.080 4.260 4.340 0.000 0.000 0.209 295 L C 2.281 179.253 176.870 0.171 0.000 1.094 295 L CA 0.791 55.673 54.840 0.070 0.000 0.763 295 L CB -0.805 41.239 42.059 -0.024 0.000 0.908 295 L HN 0.097 nan 8.230 nan 0.000 0.437 296 I N 1.038 121.671 120.570 0.104 0.000 2.127 296 I HA -0.292 3.878 4.170 0.000 0.000 0.241 296 I C 2.842 179.027 176.117 0.113 0.000 1.075 296 I CA 1.953 63.309 61.300 0.095 0.000 1.334 296 I CB -1.321 36.712 38.000 0.055 0.000 1.040 296 I HN 0.243 nan 8.210 nan 0.000 0.405 297 K N 0.049 120.516 120.400 0.112 0.000 2.360 297 K HA -0.197 4.123 4.320 0.000 0.000 0.201 297 K C 1.924 178.605 176.600 0.135 0.000 1.046 297 K CA 1.251 57.597 56.287 0.098 0.000 0.945 297 K CB -1.389 31.161 32.500 0.084 0.000 0.750 297 K HN 0.363 nan 8.250 nan 0.000 0.464 298 F N -0.142 119.844 119.950 0.060 0.000 2.293 298 F HA 0.229 4.756 4.527 0.000 0.000 0.297 298 F C 1.740 177.580 175.800 0.067 0.000 1.089 298 F CA 1.823 59.875 58.000 0.087 0.000 1.377 298 F CB 0.737 39.840 39.000 0.171 0.000 1.051 298 F HN 0.331 nan 8.300 nan 0.000 0.511 299 G N -0.430 108.475 108.800 0.174 0.000 2.902 299 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 299 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 299 G C -0.524 174.450 174.900 0.124 0.000 0.976 299 G CA -0.277 44.862 45.100 0.066 0.000 0.794 299 G HN 0.088 nan 8.290 nan 0.000 0.557 300 L N 2.996 124.344 121.223 0.209 0.000 2.367 300 L HA 0.535 4.875 4.340 0.000 0.000 0.275 300 L C 1.284 178.208 176.870 0.089 0.000 1.129 300 L CA -0.701 54.232 54.840 0.155 0.000 0.839 300 L CB 0.933 43.108 42.059 0.194 0.000 1.133 300 L HN 0.399 nan 8.230 nan 0.000 0.453 301 I N 1.760 122.363 120.570 0.055 0.000 2.696 301 I HA 0.203 4.373 4.170 0.000 0.000 0.284 301 I C -1.596 174.537 176.117 0.026 0.000 1.129 301 I CA -1.343 59.976 61.300 0.032 0.000 1.410 301 I CB 0.417 38.427 38.000 0.015 0.000 1.399 301 I HN 0.467 nan 8.210 nan 0.000 0.579 302 P HA -0.162 nan 4.420 nan 0.000 0.215 302 P C 1.558 178.861 177.300 0.005 0.000 1.157 302 P CA 2.306 65.414 63.100 0.013 0.000 0.874 302 P CB -0.043 31.663 31.700 0.010 0.000 0.790 303 E N -1.135 119.065 120.200 -0.000 0.000 2.268 303 E HA -0.135 4.215 4.350 0.000 0.000 0.195 303 E C 2.041 178.632 176.600 -0.015 0.000 0.995 303 E CA 1.590 57.984 56.400 -0.009 0.000 0.836 303 E CB -1.923 27.770 29.700 -0.012 0.000 0.763 303 E HN 0.338 nan 8.360 nan 0.000 0.491 304 F N 0.728 120.672 119.950 -0.010 0.000 2.149 304 F HA 0.240 4.767 4.527 0.000 0.000 0.294 304 F C 2.697 178.490 175.800 -0.011 0.000 1.095 304 F CA 1.205 59.195 58.000 -0.017 0.000 1.276 304 F CB -0.561 38.435 39.000 -0.005 0.000 1.023 304 F HN 0.269 nan 8.300 nan 0.000 0.480 305 I N 1.123 121.694 120.570 0.003 0.000 2.286 305 I HA -0.176 3.994 4.170 0.000 0.000 0.248 305 I C 2.878 178.991 176.117 -0.008 0.000 1.115 305 I CA 1.369 62.669 61.300 0.000 0.000 1.392 305 I CB -1.140 36.863 38.000 0.005 0.000 1.065 305 I HN 0.332 nan 8.210 nan 0.000 0.418 306 G N 0.756 109.552 108.800 -0.007 0.000 2.470 306 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 306 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 306 G C 1.767 176.662 174.900 -0.009 0.000 1.121 306 G CA 0.242 45.338 45.100 -0.007 0.000 0.766 306 G HN 0.225 nan 8.290 nan 0.000 0.553 307 R N -0.596 119.894 120.500 -0.018 0.000 2.240 307 R HA 0.165 4.505 4.340 0.000 0.000 0.203 307 R C 0.133 176.425 176.300 -0.013 0.000 1.011 307 R CA 0.094 56.179 56.100 -0.024 0.000 1.007 307 R CB 0.037 30.303 30.300 -0.056 0.000 0.911 307 R HN 0.224 nan 8.270 nan 0.000 0.468 308 L N 2.329 123.546 121.223 -0.010 0.000 2.494 308 L HA 0.277 4.617 4.340 0.000 0.000 0.251 308 L C -1.812 175.055 176.870 -0.003 0.000 1.119 308 L CA -1.539 53.300 54.840 -0.002 0.000 1.026 308 L CB 0.990 43.047 42.059 -0.005 0.000 1.370 308 L HN -0.184 nan 8.230 nan 0.000 0.426 309 P HA -0.050 nan 4.420 nan 0.000 0.217 309 P C 0.660 177.962 177.300 0.002 0.000 1.154 309 P CA 0.670 63.773 63.100 0.005 0.000 0.841 309 P CB 0.416 32.126 31.700 0.016 0.000 0.788 310 V N 1.246 121.167 119.914 0.011 0.000 2.432 310 V HA 0.126 4.246 4.120 0.000 0.000 0.271 310 V C 0.140 176.232 176.094 -0.004 0.000 1.046 310 V CA -0.235 62.071 62.300 0.010 0.000 0.945 310 V CB 1.196 33.034 31.823 0.026 0.000 0.992 310 V HN -0.214 nan 8.190 nan 0.000 0.471 311 V N 4.625 124.528 119.914 -0.018 0.000 2.409 311 V HA 0.785 4.905 4.120 0.000 0.000 0.291 311 V C 0.268 176.342 176.094 -0.034 0.000 1.020 311 V CA -0.489 61.786 62.300 -0.042 0.000 0.848 311 V CB 1.591 33.371 31.823 -0.073 0.000 0.990 311 V HN 0.962 nan 8.190 nan 0.000 0.430 312 A N 3.422 126.226 122.820 -0.027 0.000 2.331 312 A HA 0.859 5.179 4.320 0.000 0.000 0.320 312 A C 0.137 177.705 177.584 -0.027 0.000 1.138 312 A CA -0.485 51.542 52.037 -0.016 0.000 0.790 312 A CB 1.342 20.347 19.000 0.008 0.000 1.206 312 A HN 0.900 nan 8.150 nan 0.000 0.470 313 T N 0.390 114.927 114.554 -0.028 0.000 2.824 313 T HA 0.670 5.020 4.350 0.000 0.000 0.280 313 T C -0.629 174.065 174.700 -0.010 0.000 0.995 313 T CA -0.541 61.541 62.100 -0.030 0.000 1.009 313 T CB 0.690 69.533 68.868 -0.042 0.000 0.955 313 T HN 0.276 nan 8.240 nan 0.000 0.452 314 L N 3.560 124.784 121.223 0.001 0.000 2.307 314 L HA 0.499 4.839 4.340 0.000 0.000 0.284 314 L C 0.121 176.996 176.870 0.009 0.000 1.023 314 L CA -0.606 54.240 54.840 0.010 0.000 0.810 314 L CB 1.405 43.478 42.059 0.024 0.000 1.231 314 L HN 0.666 nan 8.230 nan 0.000 0.423 315 N N 1.454 120.157 118.700 0.006 0.000 2.513 315 N HA 0.135 4.875 4.740 0.000 0.000 0.274 315 N C -0.210 175.307 175.510 0.011 0.000 1.189 315 N CA -0.524 52.530 53.050 0.006 0.000 0.975 315 N CB 0.590 39.078 38.487 0.002 0.000 1.157 315 N HN 0.537 nan 8.380 nan 0.000 0.465 316 E N 0.872 121.079 120.200 0.012 0.000 2.392 316 E HA 0.046 4.396 4.350 0.000 0.000 0.264 316 E C -0.428 176.179 176.600 0.010 0.000 1.024 316 E CA -0.354 56.054 56.400 0.014 0.000 0.903 316 E CB 0.486 30.195 29.700 0.015 0.000 0.963 316 E HN 0.345 nan 8.360 nan 0.000 0.432 317 L N 3.140 124.370 121.223 0.011 0.000 2.426 317 L HA 0.094 4.434 4.340 0.000 0.000 0.271 317 L C 0.736 177.610 176.870 0.006 0.000 1.169 317 L CA -0.110 54.735 54.840 0.008 0.000 0.836 317 L CB 1.160 43.225 42.059 0.009 0.000 1.112 317 L HN 0.488 nan 8.230 nan 0.000 0.465 318 S N 0.886 116.587 115.700 0.003 0.000 2.652 318 S HA 0.082 4.552 4.470 0.000 0.000 0.270 318 S C 1.140 175.739 174.600 -0.000 0.000 1.243 318 S CA -0.480 57.721 58.200 0.001 0.000 0.999 318 S CB 1.059 64.259 63.200 -0.001 0.000 0.973 318 S HN 0.760 nan 8.310 nan 0.000 0.544 319 E N 1.394 121.594 120.200 -0.002 0.000 2.118 319 E HA -0.209 4.141 4.350 0.000 0.000 0.195 319 E C 1.409 178.005 176.600 -0.006 0.000 0.992 319 E CA 1.115 57.513 56.400 -0.003 0.000 0.804 319 E CB -0.266 29.432 29.700 -0.004 0.000 0.741 319 E HN 0.655 nan 8.360 nan 0.000 0.458 320 E N 1.067 121.264 120.200 -0.006 0.000 2.153 320 E HA -0.152 4.198 4.350 0.000 0.000 0.194 320 E C 2.043 178.639 176.600 -0.008 0.000 0.988 320 E CA 1.196 57.592 56.400 -0.008 0.000 0.811 320 E CB -0.097 29.598 29.700 -0.008 0.000 0.746 320 E HN 0.391 nan 8.360 nan 0.000 0.466 321 A N 0.771 123.588 122.820 -0.005 0.000 1.855 321 A HA -0.165 4.155 4.320 0.000 0.000 0.215 321 A C 2.230 179.811 177.584 -0.004 0.000 1.191 321 A CA 1.138 53.172 52.037 -0.004 0.000 0.613 321 A CB -0.644 18.355 19.000 -0.001 0.000 0.829 321 A HN 0.235 nan 8.150 nan 0.000 0.442 322 L N 0.018 121.239 121.223 -0.003 0.000 2.013 322 L HA -0.207 4.133 4.340 0.000 0.000 0.212 322 L C 2.445 179.311 176.870 -0.006 0.000 1.073 322 L CA 1.736 56.575 54.840 -0.002 0.000 0.753 322 L CB -0.741 41.317 42.059 -0.001 0.000 0.890 322 L HN 0.419 nan 8.230 nan 0.000 0.432 323 I N -1.277 119.287 120.570 -0.009 0.000 2.208 323 I HA -0.373 3.797 4.170 0.000 0.000 0.245 323 I C 2.613 178.721 176.117 -0.015 0.000 1.097 323 I CA 1.421 62.713 61.300 -0.014 0.000 1.363 323 I CB -0.335 37.656 38.000 -0.015 0.000 1.051 323 I HN 0.418 nan 8.210 nan 0.000 0.413 324 Q N 1.019 120.811 119.800 -0.014 0.000 2.124 324 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 324 Q C 2.272 178.261 176.000 -0.018 0.000 0.977 324 Q CA 1.470 57.262 55.803 -0.017 0.000 0.850 324 Q CB 0.041 28.769 28.738 -0.016 0.000 0.901 324 Q HN 0.541 nan 8.270 nan 0.000 0.429 325 I N 0.223 120.786 120.570 -0.012 0.000 2.546 325 I HA -0.239 3.931 4.170 0.000 0.000 0.255 325 I C 1.799 177.912 176.117 -0.007 0.000 1.163 325 I CA 0.618 61.913 61.300 -0.008 0.000 1.457 325 I CB -0.064 37.937 38.000 0.000 0.000 1.092 325 I HN 0.257 nan 8.210 nan 0.000 0.434 326 L N 1.019 122.238 121.223 -0.007 0.000 2.291 326 L HA -0.155 4.185 4.340 0.000 0.000 0.214 326 L C 2.666 179.532 176.870 -0.007 0.000 1.120 326 L CA 1.439 56.278 54.840 -0.002 0.000 0.799 326 L CB -0.486 41.567 42.059 -0.009 0.000 0.925 326 L HN 0.256 nan 8.230 nan 0.000 0.446 327 K N -0.768 119.621 120.400 -0.018 0.000 2.511 327 K HA 0.142 4.462 4.320 0.000 0.000 0.206 327 K C 1.688 178.267 176.600 -0.035 0.000 1.333 327 K CA 0.115 56.388 56.287 -0.024 0.000 0.957 327 K CB 0.026 32.510 32.500 -0.026 0.000 1.172 327 K HN 0.243 nan 8.250 nan 0.000 0.547 328 E N 0.506 120.680 120.200 -0.042 0.000 2.102 328 E HA 0.068 4.418 4.350 0.000 0.000 0.190 328 E C -1.546 174.997 176.600 -0.095 0.000 0.971 328 E CA -0.477 55.886 56.400 -0.061 0.000 0.821 328 E CB -0.537 29.130 29.700 -0.055 0.000 0.777 328 E HN 0.348 nan 8.360 nan 0.000 0.460 329 P HA -0.094 nan 4.420 nan 0.000 0.269 329 P C 0.453 177.668 177.300 -0.141 0.000 1.211 329 P CA 0.736 63.751 63.100 -0.141 0.000 0.781 329 P CB 0.528 32.185 31.700 -0.072 0.000 0.877 330 K N 1.775 122.053 120.400 -0.204 0.000 2.147 330 K HA -0.163 4.157 4.320 0.000 0.000 0.205 330 K C 0.993 177.558 176.600 -0.059 0.000 1.049 330 K CA 2.084 58.291 56.287 -0.134 0.000 0.936 330 K CB -1.340 31.075 32.500 -0.142 0.000 0.722 330 K HN 0.795 nan 8.250 nan 0.000 0.446 331 N N -0.251 118.426 118.700 -0.037 0.000 2.321 331 N HA 0.370 5.110 4.740 0.000 0.000 0.242 331 N C 0.205 175.711 175.510 -0.006 0.000 1.141 331 N CA 0.140 53.182 53.050 -0.013 0.000 0.864 331 N CB -0.206 38.283 38.487 0.004 0.000 1.100 331 N HN 0.429 nan 8.380 nan 0.000 0.510 332 A N 0.466 123.278 122.820 -0.014 0.000 2.555 332 A HA 0.122 4.442 4.320 0.000 0.000 0.233 332 A C 1.411 179.014 177.584 0.032 0.000 1.060 332 A CA -0.273 51.765 52.037 0.002 0.000 0.759 332 A CB 0.062 19.055 19.000 -0.012 0.000 0.995 332 A HN 0.396 nan 8.150 nan 0.000 0.506 333 L N 1.701 122.961 121.223 0.062 0.000 1.989 333 L HA -0.236 4.104 4.340 0.000 0.000 0.211 333 L C 3.048 180.035 176.870 0.195 0.000 1.071 333 L CA 2.274 57.201 54.840 0.145 0.000 0.749 333 L CB -1.051 41.106 42.059 0.164 0.000 0.890 333 L HN 1.063 nan 8.230 nan 0.000 0.431 334 T N -2.273 112.342 114.554 0.101 0.000 2.665 334 T HA -0.272 4.078 4.350 0.000 0.000 0.268 334 T C 1.804 176.545 174.700 0.068 0.000 1.035 334 T CA 1.488 63.626 62.100 0.064 0.000 1.151 334 T CB -0.352 68.516 68.868 -0.001 0.000 0.862 334 T HN 0.288 nan 8.240 nan 0.000 0.438 335 K N 0.977 121.402 120.400 0.041 0.000 2.057 335 K HA -0.083 4.237 4.320 0.000 0.000 0.207 335 K C 2.872 179.492 176.600 0.034 0.000 1.049 335 K CA 1.588 57.890 56.287 0.024 0.000 0.931 335 K CB -0.214 32.286 32.500 0.001 0.000 0.714 335 K HN 0.541 nan 8.250 nan 0.000 0.440 336 Q N -0.409 119.410 119.800 0.033 0.000 2.079 336 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 336 Q C 1.872 177.851 176.000 -0.035 0.000 0.974 336 Q CA 1.584 57.370 55.803 -0.029 0.000 0.840 336 Q CB -0.120 28.563 28.738 -0.092 0.000 0.898 336 Q HN 0.394 nan 8.270 nan 0.000 0.430 337 Y N 0.917 121.241 120.300 0.039 0.000 2.263 337 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 337 Y C 2.368 178.328 175.900 0.101 0.000 1.130 337 Y CA 1.108 59.261 58.100 0.088 0.000 1.179 337 Y CB 0.110 38.581 38.460 0.020 0.000 0.998 337 Y HN 0.138 nan 8.280 nan 0.000 0.532 338 Q N -0.530 119.359 119.800 0.148 0.000 2.170 338 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 338 Q C 2.464 178.536 176.000 0.121 0.000 0.976 338 Q CA 1.280 57.131 55.803 0.080 0.000 0.858 338 Q CB -0.255 28.496 28.738 0.021 0.000 0.907 338 Q HN 0.526 nan 8.270 nan 0.000 0.433 339 A N 0.273 123.148 122.820 0.092 0.000 1.968 339 A HA -0.117 4.203 4.320 0.000 0.000 0.217 339 A C 1.940 179.576 177.584 0.087 0.000 1.169 339 A CA 0.705 52.782 52.037 0.067 0.000 0.638 339 A CB -0.332 18.684 19.000 0.027 0.000 0.812 339 A HN 0.308 nan 8.150 nan 0.000 0.446 340 L N -1.654 119.645 121.223 0.128 0.000 2.005 340 L HA 0.023 4.363 4.340 0.000 0.000 0.207 340 L C 2.069 179.033 176.870 0.157 0.000 1.072 340 L CA 1.810 56.722 54.840 0.120 0.000 0.744 340 L CB -0.658 41.478 42.059 0.128 0.000 0.895 340 L HN 0.349 nan 8.230 nan 0.000 0.433 341 F N -0.191 119.786 119.950 0.045 0.000 2.333 341 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 341 F C 2.356 178.166 175.800 0.016 0.000 1.083 341 F CA 1.121 59.143 58.000 0.036 0.000 1.395 341 F CB -0.855 38.171 39.000 0.044 0.000 1.056 341 F HN 0.279 nan 8.300 nan 0.000 0.529 342 N N 0.465 119.275 118.700 0.184 0.000 2.244 342 N HA -0.105 4.635 4.740 0.000 0.000 0.183 342 N C 1.741 177.282 175.510 0.051 0.000 1.016 342 N CA 0.910 54.019 53.050 0.099 0.000 0.866 342 N CB -0.239 38.292 38.487 0.073 0.000 0.980 342 N HN 0.261 nan 8.380 nan 0.000 0.430 343 L N 0.231 121.474 121.223 0.034 0.000 2.275 343 L HA -0.027 4.313 4.340 0.000 0.000 0.215 343 L C 1.347 178.210 176.870 -0.011 0.000 1.119 343 L CA 0.808 55.651 54.840 0.005 0.000 0.790 343 L CB -0.190 41.864 42.059 -0.008 0.000 0.919 343 L HN 0.118 nan 8.230 nan 0.000 0.443 344 E N 0.122 120.311 120.200 -0.019 0.000 2.489 344 E HA 0.058 4.408 4.350 0.000 0.000 0.193 344 E C 1.449 178.045 176.600 -0.006 0.000 1.057 344 E CA 0.694 57.072 56.400 -0.038 0.000 0.866 344 E CB 0.386 30.028 29.700 -0.096 0.000 0.916 344 E HN 0.451 nan 8.360 nan 0.000 0.500 345 G N 1.040 109.850 108.800 0.016 0.000 2.143 345 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 345 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 345 G C 0.282 175.206 174.900 0.040 0.000 0.991 345 G CA 0.479 45.593 45.100 0.025 0.000 0.689 345 G HN 0.166 nan 8.290 nan 0.000 0.522 346 V N 0.184 120.139 119.914 0.068 0.000 2.547 346 V HA 0.606 4.726 4.120 0.000 0.000 0.299 346 V C -0.202 175.967 176.094 0.125 0.000 1.040 346 V CA -0.855 61.505 62.300 0.100 0.000 0.913 346 V CB 1.998 33.913 31.823 0.153 0.000 0.992 346 V HN 0.263 nan 8.190 nan 0.000 0.449 347 D N 3.121 123.569 120.400 0.079 0.000 2.317 347 D HA 0.366 5.006 4.640 0.000 0.000 0.234 347 D C -0.798 175.506 176.300 0.008 0.000 1.112 347 D CA -0.293 53.734 54.000 0.044 0.000 0.840 347 D CB 1.488 42.297 40.800 0.016 0.000 1.078 347 D HN 0.324 nan 8.370 nan 0.000 0.486 348 L N 3.212 124.411 121.223 -0.041 0.000 2.276 348 L HA 0.574 4.914 4.340 0.000 0.000 0.286 348 L C -0.191 176.591 176.870 -0.148 0.000 1.061 348 L CA -0.180 54.540 54.840 -0.201 0.000 0.807 348 L CB 0.947 42.721 42.059 -0.475 0.000 1.177 348 L HN 0.451 nan 8.230 nan 0.000 0.429 349 E N 4.391 124.504 120.200 -0.145 0.000 2.234 349 E HA 0.682 5.032 4.350 0.000 0.000 0.266 349 E C -1.192 175.339 176.600 -0.115 0.000 0.877 349 E CA -0.145 56.193 56.400 -0.104 0.000 0.758 349 E CB 1.214 30.872 29.700 -0.070 0.000 1.170 349 E HN 0.840 nan 8.360 nan 0.000 0.415 350 F N 2.628 122.519 119.950 -0.099 0.000 2.404 350 F HA 0.709 5.236 4.527 0.000 0.000 0.354 350 F C 0.648 176.408 175.800 -0.066 0.000 1.122 350 F CA -1.216 56.728 58.000 -0.093 0.000 1.080 350 F CB 0.352 39.296 39.000 -0.092 0.000 1.131 350 F HN 0.643 nan 8.300 nan 0.000 0.471 351 R N 2.457 122.921 120.500 -0.061 0.000 2.490 351 R HA 0.372 4.712 4.340 0.000 0.000 0.280 351 R C 1.302 177.577 176.300 -0.041 0.000 1.077 351 R CA 0.616 56.689 56.100 -0.046 0.000 1.065 351 R CB 0.716 30.991 30.300 -0.041 0.000 1.003 351 R HN 0.956 nan 8.270 nan 0.000 0.470 352 D N 2.891 123.270 120.400 -0.033 0.000 2.149 352 D HA -0.255 4.385 4.640 0.000 0.000 0.194 352 D C 1.547 177.830 176.300 -0.028 0.000 1.001 352 D CA 2.079 56.061 54.000 -0.029 0.000 0.849 352 D CB -0.443 40.343 40.800 -0.024 0.000 0.939 352 D HN 0.833 nan 8.370 nan 0.000 0.449 353 E N -0.085 120.099 120.200 -0.027 0.000 2.204 353 E HA 0.074 4.424 4.350 0.000 0.000 0.195 353 E C 2.403 178.986 176.600 -0.029 0.000 0.990 353 E CA 1.024 57.409 56.400 -0.025 0.000 0.821 353 E CB -0.182 29.505 29.700 -0.022 0.000 0.750 353 E HN 0.541 nan 8.360 nan 0.000 0.477 354 A N 2.002 124.800 122.820 -0.037 0.000 1.872 354 A HA -0.031 4.289 4.320 0.000 0.000 0.214 354 A C 2.321 179.878 177.584 -0.044 0.000 1.187 354 A CA 0.964 52.974 52.037 -0.044 0.000 0.614 354 A CB -0.658 18.308 19.000 -0.057 0.000 0.826 354 A HN 0.235 nan 8.150 nan 0.000 0.442 355 L N -0.223 120.974 121.223 -0.043 0.000 2.079 355 L HA -0.224 4.116 4.340 0.000 0.000 0.210 355 L C 1.961 178.814 176.870 -0.029 0.000 1.081 355 L CA 1.548 56.366 54.840 -0.038 0.000 0.752 355 L CB -0.827 41.211 42.059 -0.035 0.000 0.896 355 L HN 0.306 nan 8.230 nan 0.000 0.433 356 D N 0.362 120.746 120.400 -0.026 0.000 2.144 356 D HA -0.130 4.510 4.640 0.000 0.000 0.200 356 D C 2.251 178.540 176.300 -0.019 0.000 0.978 356 D CA 1.407 55.395 54.000 -0.020 0.000 0.833 356 D CB -0.091 40.698 40.800 -0.018 0.000 0.961 356 D HN 0.303 nan 8.370 nan 0.000 0.470 357 A N 0.386 123.192 122.820 -0.023 0.000 1.969 357 A HA -0.073 4.247 4.320 0.000 0.000 0.218 357 A C 2.257 179.827 177.584 -0.022 0.000 1.169 357 A CA 0.669 52.693 52.037 -0.022 0.000 0.635 357 A CB -0.572 18.413 19.000 -0.025 0.000 0.810 357 A HN 0.193 nan 8.150 nan 0.000 0.445 358 I N -0.386 120.168 120.570 -0.027 0.000 2.286 358 I HA -0.218 3.952 4.170 0.000 0.000 0.245 358 I C 2.970 179.077 176.117 -0.016 0.000 1.104 358 I CA 0.945 62.230 61.300 -0.026 0.000 1.397 358 I CB -0.445 37.535 38.000 -0.034 0.000 1.072 358 I HN 0.333 nan 8.210 nan 0.000 0.417 359 A N 1.143 123.955 122.820 -0.014 0.000 1.883 359 A HA -0.204 4.116 4.320 0.000 0.000 0.217 359 A C 2.339 179.920 177.584 -0.006 0.000 1.186 359 A CA 1.519 53.550 52.037 -0.009 0.000 0.624 359 A CB -0.421 18.573 19.000 -0.009 0.000 0.822 359 A HN 0.206 nan 8.150 nan 0.000 0.444 360 K N -0.253 120.142 120.400 -0.008 0.000 2.034 360 K HA -0.234 4.086 4.320 0.000 0.000 0.214 360 K C 2.409 179.006 176.600 -0.005 0.000 1.051 360 K CA 2.331 58.614 56.287 -0.006 0.000 0.931 360 K CB -0.895 31.600 32.500 -0.008 0.000 0.715 360 K HN 0.553 nan 8.250 nan 0.000 0.446 361 K N 1.025 121.421 120.400 -0.007 0.000 2.147 361 K HA 0.003 4.323 4.320 0.000 0.000 0.205 361 K C 2.262 178.861 176.600 -0.001 0.000 1.049 361 K CA 1.689 57.973 56.287 -0.005 0.000 0.936 361 K CB -0.917 31.578 32.500 -0.008 0.000 0.722 361 K HN 0.340 nan 8.250 nan 0.000 0.446 362 A N 0.615 123.435 122.820 -0.001 0.000 1.969 362 A HA 0.030 4.350 4.320 0.000 0.000 0.218 362 A C 2.439 180.026 177.584 0.006 0.000 1.169 362 A CA 1.648 53.687 52.037 0.004 0.000 0.635 362 A CB -0.294 18.709 19.000 0.004 0.000 0.810 362 A HN 0.549 nan 8.150 nan 0.000 0.445 363 M N -0.824 118.779 119.600 0.004 0.000 2.349 363 M HA 0.006 4.486 4.480 0.000 0.000 0.266 363 M C 2.376 178.680 176.300 0.006 0.000 1.076 363 M CA 1.017 56.320 55.300 0.006 0.000 1.126 363 M CB -0.312 32.290 32.600 0.004 0.000 1.392 363 M HN 0.454 nan 8.290 nan 0.000 0.440 364 A N 1.560 124.383 122.820 0.004 0.000 1.968 364 A HA -0.136 4.184 4.320 0.000 0.000 0.217 364 A C 2.191 179.779 177.584 0.007 0.000 1.169 364 A CA 1.258 53.298 52.037 0.005 0.000 0.638 364 A CB -0.523 18.479 19.000 0.002 0.000 0.812 364 A HN 0.605 nan 8.150 nan 0.000 0.446 365 R N -1.048 119.457 120.500 0.008 0.000 2.280 365 R HA 0.177 4.517 4.340 0.000 0.000 0.195 365 R C 0.775 177.083 176.300 0.013 0.000 0.935 365 R CA 0.738 56.844 56.100 0.010 0.000 1.033 365 R CB -0.395 29.911 30.300 0.010 0.000 0.964 365 R HN 0.244 nan 8.270 nan 0.000 0.489 366 K N 1.159 121.567 120.400 0.013 0.000 3.020 366 K HA -0.179 4.141 4.320 0.000 0.000 0.266 366 K C 0.404 177.016 176.600 0.019 0.000 1.067 366 K CA 1.191 57.488 56.287 0.016 0.000 0.780 366 K CB -1.238 31.272 32.500 0.017 0.000 1.220 366 K HN 0.630 nan 8.250 nan 0.000 0.483 367 T N -3.332 111.233 114.554 0.019 0.000 3.081 367 T HA 0.322 4.672 4.350 0.000 0.000 0.255 367 T C 1.296 176.010 174.700 0.024 0.000 1.113 367 T CA 0.726 62.840 62.100 0.022 0.000 1.082 367 T CB 0.315 69.196 68.868 0.022 0.000 0.939 367 T HN 0.821 nan 8.240 nan 0.000 0.506 368 G N 1.277 110.089 108.800 0.021 0.000 2.525 368 G HA2 -0.047 3.913 3.960 0.000 0.000 0.248 368 G HA3 -0.047 3.913 3.960 0.000 0.000 0.248 368 G C 0.999 175.911 174.900 0.020 0.000 1.238 368 G CA 0.058 45.170 45.100 0.021 0.000 0.926 368 G HN 1.081 nan 8.290 nan 0.000 0.574 369 A N -0.485 122.347 122.820 0.021 0.000 2.168 369 A HA 0.409 4.729 4.320 0.000 0.000 0.215 369 A C 2.745 180.344 177.584 0.025 0.000 1.152 369 A CA 2.840 54.889 52.037 0.020 0.000 0.716 369 A CB -0.850 18.161 19.000 0.018 0.000 0.794 369 A HN 2.105 nan 8.150 nan 0.000 0.465 370 R N -0.464 120.053 120.500 0.027 0.000 2.062 370 R HA 0.007 4.347 4.340 0.000 0.000 0.231 370 R C 2.361 178.680 176.300 0.032 0.000 1.136 370 R CA 1.748 57.867 56.100 0.031 0.000 0.948 370 R CB -2.021 28.299 30.300 0.033 0.000 0.845 370 R HN 0.736 nan 8.270 nan 0.000 0.430 371 G N 0.255 109.071 108.800 0.027 0.000 2.882 371 G HA2 0.097 4.057 3.960 0.000 0.000 0.206 371 G HA3 0.097 4.057 3.960 0.000 0.000 0.206 371 G C 1.473 176.387 174.900 0.024 0.000 1.155 371 G CA 0.358 45.473 45.100 0.025 0.000 0.800 371 G HN 0.428 nan 8.290 nan 0.000 0.524 372 L N -0.118 121.121 121.223 0.027 0.000 2.005 372 L HA -0.068 4.272 4.340 0.000 0.000 0.207 372 L C 3.565 180.458 176.870 0.039 0.000 1.072 372 L CA 1.547 56.403 54.840 0.025 0.000 0.744 372 L CB -0.581 41.494 42.059 0.026 0.000 0.895 372 L HN 0.352 nan 8.230 nan 0.000 0.433 373 R N 0.486 121.023 120.500 0.062 0.000 2.081 373 R HA -0.176 4.164 4.340 0.000 0.000 0.235 373 R C 2.425 178.780 176.300 0.092 0.000 1.131 373 R CA 1.879 58.042 56.100 0.105 0.000 0.960 373 R CB -1.900 28.467 30.300 0.112 0.000 0.856 373 R HN 0.660 nan 8.270 nan 0.000 0.436 374 S N 0.560 116.297 115.700 0.061 0.000 2.382 374 S HA -0.106 4.364 4.470 0.000 0.000 0.228 374 S C 2.206 176.822 174.600 0.028 0.000 1.027 374 S CA 1.479 59.708 58.200 0.048 0.000 0.991 374 S CB -0.450 62.771 63.200 0.036 0.000 0.823 374 S HN 0.568 nan 8.310 nan 0.000 0.469 375 I N 1.268 121.846 120.570 0.014 0.000 2.179 375 I HA -0.122 4.048 4.170 0.000 0.000 0.242 375 I C 2.528 178.623 176.117 -0.036 0.000 1.088 375 I CA 1.157 62.452 61.300 -0.009 0.000 1.357 375 I CB -0.537 37.456 38.000 -0.011 0.000 1.051 375 I HN 0.223 nan 8.210 nan 0.000 0.409 376 V N 0.699 120.581 119.914 -0.053 0.000 2.295 376 V HA -0.298 3.822 4.120 0.000 0.000 0.246 376 V C 2.474 178.440 176.094 -0.214 0.000 1.049 376 V CA 2.100 64.305 62.300 -0.160 0.000 1.024 376 V CB -0.674 31.032 31.823 -0.195 0.000 0.648 376 V HN 0.476 nan 8.190 nan 0.000 0.447 377 E N 0.163 120.325 120.200 -0.063 0.000 2.110 377 E HA -0.223 4.127 4.350 0.000 0.000 0.193 377 E C 2.205 178.815 176.600 0.018 0.000 0.988 377 E CA 1.281 57.707 56.400 0.043 0.000 0.804 377 E CB -0.194 29.618 29.700 0.186 0.000 0.745 377 E HN 0.584 nan 8.360 nan 0.000 0.458 378 A N 0.860 123.681 122.820 0.001 0.000 1.969 378 A HA -0.030 4.290 4.320 0.000 0.000 0.218 378 A C 2.294 179.870 177.584 -0.014 0.000 1.169 378 A CA 1.506 53.544 52.037 0.001 0.000 0.635 378 A CB -0.482 18.517 19.000 -0.002 0.000 0.810 378 A HN 0.382 nan 8.150 nan 0.000 0.445 379 A N -0.923 121.869 122.820 -0.046 0.000 2.067 379 A HA 0.252 4.572 4.320 0.000 0.000 0.217 379 A C 1.789 179.348 177.584 -0.041 0.000 1.156 379 A CA 1.011 53.016 52.037 -0.052 0.000 0.683 379 A CB -0.276 18.674 19.000 -0.083 0.000 0.808 379 A HN 0.437 nan 8.150 nan 0.000 0.455 380 L N -0.300 120.896 121.223 -0.046 0.000 2.693 380 L HA 0.170 4.510 4.340 0.000 0.000 0.235 380 L C 1.977 178.922 176.870 0.125 0.000 1.127 380 L CA -0.259 54.603 54.840 0.038 0.000 0.914 380 L CB 0.123 42.165 42.059 -0.028 0.000 1.193 380 L HN 0.335 nan 8.230 nan 0.000 0.502 381 L N 0.613 121.885 121.223 0.081 0.000 1.955 381 L HA -0.240 4.100 4.340 0.000 0.000 0.213 381 L C 1.932 178.867 176.870 0.108 0.000 1.072 381 L CA 2.210 57.106 54.840 0.093 0.000 0.755 381 L CB -0.440 41.647 42.059 0.048 0.000 0.888 381 L HN 0.297 nan 8.230 nan 0.000 0.432 382 D N -0.416 120.029 120.400 0.075 0.000 2.133 382 D HA -0.190 4.450 4.640 0.000 0.000 0.192 382 D C 2.075 178.472 176.300 0.161 0.000 1.001 382 D CA 2.074 56.132 54.000 0.096 0.000 0.844 382 D CB -0.223 40.611 40.800 0.057 0.000 0.944 382 D HN 0.380 nan 8.370 nan 0.000 0.447 383 T N 0.441 115.081 114.554 0.142 0.000 2.708 383 T HA -0.127 4.223 4.350 0.000 0.000 0.266 383 T C 2.089 176.852 174.700 0.105 0.000 1.037 383 T CA 1.034 63.227 62.100 0.155 0.000 1.146 383 T CB -0.196 68.811 68.868 0.232 0.000 0.865 383 T HN 0.179 nan 8.240 nan 0.000 0.435 384 M N -0.256 119.411 119.600 0.112 0.000 2.279 384 M HA -0.062 4.418 4.480 0.000 0.000 0.264 384 M C 2.116 178.423 176.300 0.011 0.000 1.062 384 M CA 1.381 56.663 55.300 -0.030 0.000 1.099 384 M CB -0.357 32.281 32.600 0.064 0.000 1.394 384 M HN 0.308 nan 8.290 nan 0.000 0.426 385 Y N 1.943 122.230 120.300 -0.022 0.000 2.133 385 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 385 Y C 1.586 177.471 175.900 -0.025 0.000 1.134 385 Y CA 2.172 60.262 58.100 -0.017 0.000 1.133 385 Y CB -0.149 38.313 38.460 0.003 0.000 0.987 385 Y HN 0.383 nan 8.280 nan 0.000 0.502 386 D N -0.503 119.856 120.400 -0.069 0.000 2.363 386 D HA 0.007 4.647 4.640 0.000 0.000 0.214 386 D C 1.671 177.913 176.300 -0.098 0.000 1.093 386 D CA 0.221 54.126 54.000 -0.158 0.000 0.837 386 D CB -0.500 40.307 40.800 0.013 0.000 0.948 386 D HN 0.400 nan 8.370 nan 0.000 0.507 387 L N 1.148 122.309 121.223 -0.104 0.000 2.005 387 L HA 0.099 4.439 4.340 0.000 0.000 0.207 387 L C -0.989 175.811 176.870 -0.116 0.000 1.072 387 L CA 1.844 56.615 54.840 -0.115 0.000 0.744 387 L CB -1.497 40.430 42.059 -0.220 0.000 0.895 387 L HN -0.114 nan 8.230 nan 0.000 0.433 388 P HA -0.026 nan 4.420 nan 0.000 0.236 388 P C 0.693 177.938 177.300 -0.091 0.000 1.172 388 P CA 1.082 64.113 63.100 -0.115 0.000 0.759 388 P CB -0.032 31.593 31.700 -0.127 0.000 0.843 389 S N -1.092 114.553 115.700 -0.093 0.000 2.602 389 S HA 0.321 4.791 4.470 0.000 0.000 0.240 389 S C 0.500 175.086 174.600 -0.023 0.000 0.992 389 S CA -0.276 57.883 58.200 -0.068 0.000 0.971 389 S CB -0.407 62.734 63.200 -0.097 0.000 0.855 389 S HN 0.143 nan 8.310 nan 0.000 0.481 390 M N -0.422 119.173 119.600 -0.007 0.000 2.622 390 M HA 0.617 5.096 4.480 0.000 0.000 0.276 390 M C -1.957 174.376 176.300 0.055 0.000 1.265 390 M CA -0.808 54.519 55.300 0.046 0.000 0.850 390 M CB 1.508 34.153 32.600 0.076 0.000 1.720 390 M HN -0.322 nan 8.290 nan 0.000 0.465 391 E N 2.162 122.436 120.200 0.124 0.000 2.173 391 E HA 0.439 4.789 4.350 0.000 0.000 0.249 391 E C -1.558 175.131 176.600 0.149 0.000 0.923 391 E CA -0.273 56.197 56.400 0.117 0.000 0.754 391 E CB 0.902 30.670 29.700 0.114 0.000 1.177 391 E HN 0.518 nan 8.360 nan 0.000 0.430 392 D N 0.862 121.274 120.400 0.020 0.000 2.269 392 D HA 0.348 4.988 4.640 0.000 0.000 0.244 392 D C 1.234 177.517 176.300 -0.027 0.000 0.992 392 D CA -0.536 53.406 54.000 -0.096 0.000 0.894 392 D CB 2.131 42.815 40.800 -0.192 0.000 1.248 392 D HN 0.231 nan 8.370 nan 0.000 0.468 393 V N -0.732 119.160 119.914 -0.038 0.000 2.379 393 V HA 0.336 4.456 4.120 0.000 0.000 0.243 393 V C 0.862 176.954 176.094 -0.003 0.000 1.035 393 V CA 2.474 64.774 62.300 -0.001 0.000 1.035 393 V CB -0.764 31.066 31.823 0.012 0.000 0.673 393 V HN 0.633 nan 8.190 nan 0.000 0.457 394 E N -0.349 119.835 120.200 -0.027 0.000 2.423 394 E HA 0.721 5.071 4.350 0.000 0.000 0.280 394 E C -1.263 175.320 176.600 -0.029 0.000 1.030 394 E CA -0.649 55.745 56.400 -0.009 0.000 0.812 394 E CB 1.098 30.791 29.700 -0.012 0.000 1.313 394 E HN 0.506 nan 8.360 nan 0.000 0.456 395 K N 0.297 120.688 120.400 -0.015 0.000 2.443 395 K HA 0.681 5.001 4.320 0.000 0.000 0.252 395 K C -1.261 175.292 176.600 -0.078 0.000 0.933 395 K CA -0.991 55.276 56.287 -0.033 0.000 0.792 395 K CB 2.555 35.079 32.500 0.039 0.000 1.185 395 K HN 0.306 nan 8.250 nan 0.000 0.425 396 V N 3.264 123.137 119.914 -0.068 0.000 2.384 396 V HA 0.245 4.365 4.120 0.000 0.000 0.287 396 V C -0.384 175.665 176.094 -0.076 0.000 1.020 396 V CA -0.906 61.350 62.300 -0.074 0.000 0.850 396 V CB 1.690 33.482 31.823 -0.052 0.000 0.987 396 V HN 0.475 nan 8.190 nan 0.000 0.436 397 V N 7.003 126.857 119.914 -0.099 0.000 2.383 397 V HA 0.478 4.598 4.120 0.000 0.000 0.275 397 V C 0.199 176.250 176.094 -0.072 0.000 1.036 397 V CA -0.294 61.950 62.300 -0.093 0.000 0.889 397 V CB 1.163 32.907 31.823 -0.132 0.000 0.985 397 V HN 0.793 nan 8.190 nan 0.000 0.459 398 I N 1.545 122.083 120.570 -0.054 0.000 3.076 398 I HA 0.574 4.744 4.170 0.000 0.000 0.313 398 I C 1.261 177.354 176.117 -0.041 0.000 1.053 398 I CA -0.794 60.480 61.300 -0.043 0.000 1.048 398 I CB 1.425 39.406 38.000 -0.031 0.000 1.264 398 I HN 0.568 nan 8.210 nan 0.000 0.498 399 D N 1.542 121.922 120.400 -0.034 0.000 2.263 399 D HA -0.172 4.468 4.640 0.000 0.000 0.208 399 D C 1.657 177.942 176.300 -0.026 0.000 0.971 399 D CA 1.700 55.682 54.000 -0.030 0.000 0.867 399 D CB -0.456 40.329 40.800 -0.025 0.000 0.929 399 D HN 0.821 nan 8.370 nan 0.000 0.492 400 E N 0.805 120.991 120.200 -0.023 0.000 2.208 400 E HA -0.084 4.266 4.350 0.000 0.000 0.193 400 E C 1.977 178.565 176.600 -0.019 0.000 0.988 400 E CA 1.148 57.537 56.400 -0.018 0.000 0.828 400 E CB -0.807 28.885 29.700 -0.014 0.000 0.763 400 E HN 0.339 nan 8.360 nan 0.000 0.478 401 S N -0.962 114.723 115.700 -0.025 0.000 2.446 401 S HA -0.009 4.461 4.470 0.000 0.000 0.225 401 S C 2.046 176.627 174.600 -0.032 0.000 1.016 401 S CA 1.134 59.319 58.200 -0.026 0.000 0.943 401 S CB -0.074 63.107 63.200 -0.032 0.000 0.786 401 S HN 0.358 nan 8.310 nan 0.000 0.508 402 V N 1.662 121.554 119.914 -0.037 0.000 2.339 402 V HA 0.103 4.223 4.120 0.000 0.000 0.234 402 V C 2.937 179.014 176.094 -0.029 0.000 1.053 402 V CA 1.612 63.887 62.300 -0.041 0.000 1.042 402 V CB -1.024 30.770 31.823 -0.050 0.000 0.678 402 V HN 0.594 nan 8.190 nan 0.000 0.475 403 I N 0.635 121.190 120.570 -0.025 0.000 2.454 403 I HA -0.128 4.042 4.170 0.000 0.000 0.254 403 I C 2.065 178.173 176.117 -0.015 0.000 1.156 403 I CA 2.837 64.126 61.300 -0.019 0.000 1.433 403 I CB -1.788 36.202 38.000 -0.017 0.000 1.082 403 I HN 0.567 nan 8.210 nan 0.000 0.432 404 D N -0.907 119.484 120.400 -0.015 0.000 2.324 404 D HA 0.322 4.962 4.640 0.000 0.000 0.212 404 D C 2.285 178.578 176.300 -0.011 0.000 0.984 404 D CA 1.013 55.006 54.000 -0.012 0.000 0.885 404 D CB -0.437 40.357 40.800 -0.010 0.000 0.996 404 D HN 1.936 nan 8.370 nan 0.000 0.505 405 G N 0.392 109.184 108.800 -0.014 0.000 2.203 405 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 405 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 405 G C 1.052 175.948 174.900 -0.008 0.000 1.012 405 G CA 1.713 46.805 45.100 -0.012 0.000 0.749 405 G HN 0.883 nan 8.290 nan 0.000 0.512 406 Q N -0.314 119.481 119.800 -0.007 0.000 2.387 406 Q HA 0.380 4.720 4.340 0.000 0.000 0.212 406 Q C 1.349 177.348 176.000 -0.001 0.000 0.925 406 Q CA 1.062 56.863 55.803 -0.004 0.000 0.901 406 Q CB -0.094 28.642 28.738 -0.004 0.000 1.020 406 Q HN 1.006 nan 8.270 nan 0.000 0.545 407 S N -0.395 115.303 115.700 -0.003 0.000 2.509 407 S HA 0.795 5.265 4.470 0.000 0.000 0.297 407 S C -0.187 174.414 174.600 0.001 0.000 1.118 407 S CA -0.480 57.720 58.200 0.000 0.000 1.074 407 S CB 1.403 64.602 63.200 -0.002 0.000 1.038 407 S HN 0.507 nan 8.310 nan 0.000 0.498 408 K N 1.707 122.112 120.400 0.008 0.000 2.154 408 K HA 0.658 4.978 4.320 0.000 0.000 0.264 408 K C -2.726 173.877 176.600 0.005 0.000 1.008 408 K CA -1.970 54.325 56.287 0.013 0.000 0.937 408 K CB -1.407 31.108 32.500 0.025 0.000 1.002 408 K HN 0.682 nan 8.250 nan 0.000 0.469 409 P HA 0.027 nan 4.420 nan 0.000 0.269 409 P C -0.427 176.866 177.300 -0.011 0.000 1.211 409 P CA -0.583 62.511 63.100 -0.011 0.000 0.781 409 P CB 0.291 31.987 31.700 -0.005 0.000 0.877 410 L N 2.948 124.157 121.223 -0.023 0.000 2.360 410 L HA 0.204 4.544 4.340 0.000 0.000 0.276 410 L C -0.903 175.938 176.870 -0.048 0.000 1.121 410 L CA 0.058 54.883 54.840 -0.026 0.000 0.845 410 L CB -0.325 41.720 42.059 -0.024 0.000 1.143 410 L HN 0.104 nan 8.230 nan 0.000 0.452 411 L N 6.858 128.038 121.223 -0.071 0.000 2.272 411 L HA 0.445 4.785 4.340 0.000 0.000 0.289 411 L C -0.448 176.288 176.870 -0.224 0.000 1.032 411 L CA -0.073 54.662 54.840 -0.175 0.000 0.810 411 L CB 1.223 43.136 42.059 -0.243 0.000 1.205 411 L HN 0.454 nan 8.230 nan 0.000 0.422 412 I N 4.038 124.476 120.570 -0.220 0.000 2.354 412 I HA 0.304 4.474 4.170 0.000 0.000 0.292 412 I C -0.554 175.441 176.117 -0.203 0.000 0.989 412 I CA -0.359 60.857 61.300 -0.140 0.000 1.188 412 I CB 0.969 38.938 38.000 -0.053 0.000 1.342 412 I HN 0.315 nan 8.210 nan 0.000 0.457 413 Y N 4.141 124.451 120.300 0.016 0.000 2.320 413 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 413 Y C 1.139 177.046 175.900 0.012 0.000 1.055 413 Y CA -0.534 57.575 58.100 0.015 0.000 1.143 413 Y CB 1.323 39.790 38.460 0.012 0.000 1.193 413 Y HN 0.682 nan 8.280 nan 0.000 0.477 414 G N 1.751 110.651 108.800 0.166 0.000 2.491 414 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 414 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 414 G C -0.229 174.729 174.900 0.096 0.000 1.266 414 G CA -0.663 44.497 45.100 0.101 0.000 0.844 414 G HN 0.774 nan 8.290 nan 0.000 0.571 415 K N 2.254 122.691 120.400 0.062 0.000 2.448 415 K HA 0.399 4.719 4.320 0.000 0.000 0.278 415 K C -2.067 174.553 176.600 0.034 0.000 1.009 415 K CA -0.949 55.364 56.287 0.043 0.000 0.995 415 K CB -0.463 32.056 32.500 0.030 0.000 0.917 415 K HN 0.547 nan 8.250 nan 0.000 0.481 416 P HA 0.325 nan 4.420 nan 0.000 0.271 416 P C 0.969 178.275 177.300 0.011 0.000 1.216 416 P CA 1.236 64.343 63.100 0.012 0.000 0.776 416 P CB 0.961 32.659 31.700 -0.002 0.000 0.881 417 E N 1.475 121.681 120.200 0.010 0.000 4.540 417 E HA -0.380 3.970 4.350 0.000 0.000 0.175 417 E C 1.747 178.350 176.600 0.004 0.000 1.236 417 E CA 2.301 58.708 56.400 0.011 0.000 2.396 417 E CB -2.327 27.386 29.700 0.021 0.000 1.797 417 E HN 0.546 nan 8.360 nan 0.000 0.437 418 A N 0.168 122.987 122.820 -0.002 0.000 1.902 418 A HA 0.437 4.757 4.320 0.000 0.000 0.217 418 A C 2.039 179.617 177.584 -0.010 0.000 1.181 418 A CA 4.335 56.364 52.037 -0.012 0.000 0.623 418 A CB -0.662 18.323 19.000 -0.024 0.000 0.818 418 A HN 2.779 nan 8.150 nan 0.000 0.443 419 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 419 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 419 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 419 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 419 Q HN 0.000 nan 8.270 nan 0.000 0.481