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 2yx1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCLKINKKH GEQTRRILIE NNLLNKDYKI TSEGNYLYLP IKDVDEDILK DATA SEQUENCE SILNIEFELV DKELEEKXXX XXPSFREIIS KKYRKEIDEG LISLSYDVVG DATA SEQUENCE DLVILQISDE VDEKIRKEIG ELAYKLIPCK GVFRRKXXXX XXXRVRELEH DATA SEQUENCE LAGENRTLTI HKENGYRLWV DIAKVYFSPR LGGERARIXK KVSLNDVVVD DATA SEQUENCE XFAGVGPFSI ACKNAKKIYA IDINPHAIEL LKKNIKLNKL EHKIIPILSD DATA SEQUENCE VREVDVKGNR VIXNLPKFAH KFIDKALDIV EEGGVIHYYT IGKDFDKAIK DATA SEQUENCE LFEKKCDCEV LEKRIVKSYA PREYILALDF KINKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.235 177.300 -0.109 0.000 1.155 2 P CA 0.000 62.984 63.100 -0.193 0.000 0.800 2 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 3 L N 1.166 122.360 121.223 -0.048 0.000 2.367 3 L HA 0.550 4.890 4.340 0.001 0.000 0.275 3 L C -0.906 175.971 176.870 0.011 0.000 1.129 3 L CA 0.123 54.963 54.840 -0.000 0.000 0.839 3 L CB 0.022 42.097 42.059 0.027 0.000 1.133 3 L HN 0.443 nan 8.230 nan 0.000 0.453 4 C N 4.581 123.909 119.300 0.046 0.000 2.802 4 C HA 0.546 5.006 4.460 0.001 0.000 0.307 4 C C -0.505 174.556 174.990 0.118 0.000 1.222 4 C CA -1.077 57.995 59.018 0.091 0.000 1.580 4 C CB 1.613 29.442 27.740 0.148 0.000 2.119 4 C HN 0.797 nan 8.230 nan 0.000 0.479 5 L N 3.030 124.315 121.223 0.102 0.000 2.265 5 L HA 0.483 4.824 4.340 0.001 0.000 0.289 5 L C 0.033 176.956 176.870 0.089 0.000 1.033 5 L CA 0.247 55.140 54.840 0.089 0.000 0.814 5 L CB 0.221 42.284 42.059 0.007 0.000 1.203 5 L HN 0.652 nan 8.230 nan 0.000 0.423 6 K N 6.716 127.179 120.400 0.104 0.000 2.211 6 K HA 0.655 4.975 4.320 0.001 0.000 0.275 6 K C -1.030 175.615 176.600 0.075 0.000 1.024 6 K CA -0.550 55.721 56.287 -0.026 0.000 0.887 6 K CB 0.661 33.143 32.500 -0.029 0.000 1.084 6 K HN 0.744 nan 8.250 nan 0.000 0.463 7 I N -0.107 120.496 120.570 0.055 0.000 3.095 7 I HA 0.383 4.553 4.170 0.001 0.000 0.310 7 I C -0.775 175.411 176.117 0.116 0.000 1.196 7 I CA -1.268 60.123 61.300 0.153 0.000 0.985 7 I CB 1.687 39.764 38.000 0.129 0.000 1.250 7 I HN 0.433 nan 8.210 nan 0.000 0.446 8 N N 2.971 121.715 118.700 0.074 0.000 2.497 8 N HA 0.033 4.774 4.740 0.001 0.000 0.268 8 N C 0.657 176.060 175.510 -0.178 0.000 1.171 8 N CA 0.015 52.927 53.050 -0.229 0.000 0.948 8 N CB 1.382 39.755 38.487 -0.190 0.000 1.069 8 N HN 0.885 nan 8.380 nan 0.000 0.460 9 K N 3.201 123.449 120.400 -0.252 0.000 2.585 9 K HA -0.141 4.179 4.320 0.001 0.000 0.194 9 K C 1.187 177.693 176.600 -0.156 0.000 1.037 9 K CA 1.050 57.246 56.287 -0.152 0.000 0.964 9 K CB -0.038 32.385 32.500 -0.128 0.000 0.787 9 K HN 0.592 nan 8.250 nan 0.000 0.488 10 K N 0.160 120.401 120.400 -0.266 0.000 2.288 10 K HA -0.104 4.217 4.320 0.001 0.000 0.201 10 K C 0.909 177.343 176.600 -0.276 0.000 1.048 10 K CA 0.936 57.042 56.287 -0.302 0.000 0.956 10 K CB -0.140 32.111 32.500 -0.415 0.000 0.746 10 K HN 0.296 nan 8.250 nan 0.000 0.461 11 H N 0.407 119.450 119.070 -0.044 0.000 2.539 11 H HA 0.167 4.724 4.556 0.001 0.000 0.269 11 H C 1.946 177.259 175.328 -0.025 0.000 0.980 11 H CA 0.382 56.414 56.048 -0.027 0.000 1.152 11 H CB 0.245 29.998 29.762 -0.015 0.000 1.407 11 H HN 0.442 nan 8.280 nan 0.000 0.564 12 G N 1.888 110.720 108.800 0.054 0.000 2.839 12 G HA2 -0.363 3.597 3.960 0.001 0.000 0.221 12 G HA3 -0.363 3.597 3.960 0.001 0.000 0.221 12 G C 1.504 176.422 174.900 0.030 0.000 1.271 12 G CA 1.242 46.360 45.100 0.030 0.000 0.789 12 G HN 0.420 nan 8.290 nan 0.000 0.659 13 E N -0.365 119.848 120.200 0.021 0.000 2.160 13 E HA -0.161 4.190 4.350 0.001 0.000 0.195 13 E C 2.514 179.125 176.600 0.017 0.000 0.991 13 E CA 1.191 57.601 56.400 0.016 0.000 0.810 13 E CB -0.087 29.619 29.700 0.010 0.000 0.742 13 E HN 0.528 nan 8.360 nan 0.000 0.466 14 Q N 0.246 120.063 119.800 0.028 0.000 2.046 14 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 14 Q C 2.042 178.044 176.000 0.004 0.000 0.975 14 Q CA 1.886 57.701 55.803 0.020 0.000 0.836 14 Q CB -0.171 28.590 28.738 0.039 0.000 0.896 14 Q HN 0.109 nan 8.270 nan 0.000 0.428 15 T N 0.279 114.840 114.554 0.012 0.000 2.777 15 T HA -0.134 4.216 4.350 0.001 0.000 0.266 15 T C 1.640 176.330 174.700 -0.016 0.000 1.040 15 T CA 1.313 63.405 62.100 -0.014 0.000 1.141 15 T CB -0.248 68.618 68.868 -0.002 0.000 0.868 15 T HN 0.320 nan 8.240 nan 0.000 0.444 16 R N 1.043 121.543 120.500 0.001 0.000 2.083 16 R HA -0.092 4.249 4.340 0.001 0.000 0.237 16 R C 2.618 178.916 176.300 -0.004 0.000 1.137 16 R CA 1.543 57.645 56.100 0.003 0.000 0.951 16 R CB -0.196 30.111 30.300 0.013 0.000 0.851 16 R HN 0.271 nan 8.270 nan 0.000 0.434 17 R N 0.526 121.023 120.500 -0.004 0.000 2.083 17 R HA -0.132 4.208 4.340 0.001 0.000 0.237 17 R C 2.245 178.536 176.300 -0.016 0.000 1.137 17 R CA 1.966 58.062 56.100 -0.008 0.000 0.951 17 R CB -0.376 29.920 30.300 -0.007 0.000 0.851 17 R HN 0.324 nan 8.270 nan 0.000 0.434 18 I N 0.928 121.483 120.570 -0.025 0.000 2.361 18 I HA -0.273 3.897 4.170 0.001 0.000 0.251 18 I C 2.092 178.187 176.117 -0.038 0.000 1.133 18 I CA 0.981 62.259 61.300 -0.037 0.000 1.413 18 I CB -0.065 37.903 38.000 -0.053 0.000 1.073 18 I HN 0.269 nan 8.210 nan 0.000 0.424 19 L N 0.006 121.208 121.223 -0.036 0.000 2.131 19 L HA -0.136 4.204 4.340 0.001 0.000 0.206 19 L C 2.442 179.303 176.870 -0.015 0.000 1.087 19 L CA 1.128 55.948 54.840 -0.033 0.000 0.767 19 L CB -0.299 41.743 42.059 -0.029 0.000 0.917 19 L HN 0.193 nan 8.230 nan 0.000 0.441 20 I N 0.357 120.922 120.570 -0.008 0.000 2.179 20 I HA -0.286 3.885 4.170 0.001 0.000 0.242 20 I C 2.566 178.682 176.117 -0.001 0.000 1.088 20 I CA 1.546 62.846 61.300 -0.001 0.000 1.357 20 I CB -0.364 37.636 38.000 0.000 0.000 1.051 20 I HN 0.367 nan 8.210 nan 0.000 0.409 21 E N 0.954 121.151 120.200 -0.005 0.000 2.204 21 E HA -0.223 4.128 4.350 0.001 0.000 0.195 21 E C 0.924 177.528 176.600 0.007 0.000 0.990 21 E CA 1.442 57.841 56.400 -0.001 0.000 0.821 21 E CB -0.594 29.101 29.700 -0.009 0.000 0.750 21 E HN 0.548 nan 8.360 nan 0.000 0.477 22 N N 0.963 119.663 118.700 0.001 0.000 2.276 22 N HA 0.018 4.758 4.740 0.001 0.000 0.212 22 N C -0.481 175.036 175.510 0.011 0.000 1.127 22 N CA 0.084 53.139 53.050 0.009 0.000 0.834 22 N CB 0.335 38.817 38.487 -0.008 0.000 1.014 22 N HN 0.106 nan 8.380 nan 0.000 0.491 23 N N 0.087 118.796 118.700 0.014 0.000 2.721 23 N HA -0.178 4.563 4.740 0.001 0.000 0.249 23 N C -0.287 175.236 175.510 0.020 0.000 1.072 23 N CA 0.324 53.386 53.050 0.020 0.000 0.710 23 N CB -0.999 37.508 38.487 0.033 0.000 0.993 23 N HN 0.146 nan 8.380 nan 0.000 0.547 24 L N -0.889 120.338 121.223 0.008 0.000 2.609 24 L HA 0.417 4.757 4.340 0.001 0.000 0.230 24 L C 0.590 177.471 176.870 0.018 0.000 1.087 24 L CA 0.077 54.921 54.840 0.007 0.000 0.874 24 L CB -0.182 41.862 42.059 -0.024 0.000 1.114 24 L HN 0.407 nan 8.230 nan 0.000 0.488 25 L N 1.362 122.596 121.223 0.018 0.000 2.418 25 L HA 0.189 4.530 4.340 0.001 0.000 0.274 25 L C 0.355 177.253 176.870 0.047 0.000 1.135 25 L CA 0.212 55.071 54.840 0.032 0.000 0.870 25 L CB 0.032 42.106 42.059 0.026 0.000 1.154 25 L HN 0.108 nan 8.230 nan 0.000 0.462 26 N N 4.185 122.929 118.700 0.073 0.000 2.448 26 N HA 0.065 4.806 4.740 0.001 0.000 0.250 26 N C 0.361 175.930 175.510 0.097 0.000 1.136 26 N CA 0.167 53.275 53.050 0.097 0.000 0.953 26 N CB 0.389 38.969 38.487 0.155 0.000 1.251 26 N HN 0.578 nan 8.380 nan 0.000 0.502 27 K N 1.261 121.691 120.400 0.050 0.000 2.589 27 K HA 0.002 4.323 4.320 0.001 0.000 0.192 27 K C -0.249 176.345 176.600 -0.010 0.000 1.029 27 K CA 0.460 56.763 56.287 0.027 0.000 1.031 27 K CB 0.425 32.931 32.500 0.009 0.000 0.821 27 K HN 0.475 nan 8.250 nan 0.000 0.502 28 D N -0.406 119.968 120.400 -0.043 0.000 2.328 28 D HA 0.037 4.677 4.640 0.001 0.000 0.221 28 D C -0.422 175.598 176.300 -0.467 0.000 1.072 28 D CA 0.473 54.341 54.000 -0.220 0.000 0.850 28 D CB 0.212 40.854 40.800 -0.263 0.000 0.922 28 D HN 0.065 nan 8.370 nan 0.000 0.516 29 Y N 0.039 120.353 120.300 0.024 0.000 2.638 29 Y HA 0.331 4.882 4.550 0.001 0.000 0.339 29 Y C 0.277 176.194 175.900 0.028 0.000 1.084 29 Y CA -1.112 57.003 58.100 0.025 0.000 1.068 29 Y CB 1.489 39.966 38.460 0.029 0.000 1.294 29 Y HN -0.486 nan 8.280 nan 0.000 0.480 30 K N 2.080 122.628 120.400 0.248 0.000 2.263 30 K HA 0.423 4.743 4.320 0.001 0.000 0.272 30 K C -0.769 175.914 176.600 0.138 0.000 1.033 30 K CA -0.418 55.956 56.287 0.145 0.000 0.884 30 K CB 1.022 33.588 32.500 0.110 0.000 1.107 30 K HN 0.540 nan 8.250 nan 0.000 0.460 31 I N 2.787 123.426 120.570 0.116 0.000 2.741 31 I HA -0.105 4.065 4.170 0.001 0.000 0.288 31 I C 0.916 177.104 176.117 0.118 0.000 1.192 31 I CA 0.945 62.313 61.300 0.115 0.000 1.426 31 I CB 0.335 38.387 38.000 0.087 0.000 1.367 31 I HN 0.549 nan 8.210 nan 0.000 0.563 32 T N 4.766 119.414 114.554 0.157 0.000 2.856 32 T HA 0.507 4.858 4.350 0.001 0.000 0.283 32 T C -0.334 174.509 174.700 0.237 0.000 1.008 32 T CA -0.698 61.498 62.100 0.160 0.000 0.997 32 T CB 1.167 70.105 68.868 0.117 0.000 0.992 32 T HN 0.592 nan 8.240 nan 0.000 0.454 33 S N 3.644 119.449 115.700 0.175 0.000 2.433 33 S HA 0.638 5.108 4.470 0.001 0.000 0.310 33 S C -0.655 174.061 174.600 0.193 0.000 1.097 33 S CA -0.886 57.420 58.200 0.176 0.000 1.103 33 S CB 1.141 64.395 63.200 0.091 0.000 0.992 33 S HN 0.810 nan 8.310 nan 0.000 0.469 34 E N 1.655 122.026 120.200 0.285 0.000 2.244 34 E HA 0.560 4.911 4.350 0.001 0.000 0.260 34 E C 0.651 177.404 176.600 0.256 0.000 0.884 34 E CA -0.396 56.157 56.400 0.254 0.000 0.777 34 E CB 1.539 31.409 29.700 0.283 0.000 1.197 34 E HN 1.048 nan 8.360 nan 0.000 0.416 35 G N 3.973 112.869 108.800 0.160 0.000 2.531 35 G HA2 -0.345 3.615 3.960 0.001 0.000 0.274 35 G HA3 -0.345 3.615 3.960 0.001 0.000 0.274 35 G C 0.213 175.160 174.900 0.079 0.000 1.159 35 G CA 0.309 45.493 45.100 0.142 0.000 0.969 35 G HN 0.689 nan 8.290 nan 0.000 0.554 36 N N 0.521 119.236 118.700 0.026 0.000 2.380 36 N HA 0.368 5.108 4.740 0.001 0.000 0.255 36 N C -0.674 174.530 175.510 -0.510 0.000 1.158 36 N CA -0.115 52.812 53.050 -0.205 0.000 0.878 36 N CB 0.196 38.529 38.487 -0.255 0.000 1.138 36 N HN 0.599 nan 8.380 nan 0.000 0.509 37 Y N -0.204 120.068 120.300 -0.047 0.000 2.499 37 Y HA 0.519 5.070 4.550 0.001 0.000 0.347 37 Y C -0.210 175.558 175.900 -0.220 0.000 0.987 37 Y CA -0.929 57.066 58.100 -0.176 0.000 1.044 37 Y CB 2.374 40.666 38.460 -0.281 0.000 1.245 37 Y HN -0.094 nan 8.280 nan 0.000 0.461 38 L N 3.252 124.378 121.223 -0.161 0.000 2.329 38 L HA 0.485 4.825 4.340 0.001 0.000 0.279 38 L C -1.620 175.085 176.870 -0.276 0.000 1.014 38 L CA -0.931 53.844 54.840 -0.107 0.000 0.814 38 L CB 1.407 43.445 42.059 -0.035 0.000 1.257 38 L HN 0.701 nan 8.230 nan 0.000 0.424 39 Y N 4.495 124.848 120.300 0.088 0.000 2.345 39 Y HA 0.416 4.966 4.550 0.001 0.000 0.331 39 Y C -0.565 175.364 175.900 0.049 0.000 0.959 39 Y CA -0.649 57.491 58.100 0.066 0.000 1.204 39 Y CB 1.458 39.944 38.460 0.044 0.000 1.135 39 Y HN 0.323 nan 8.280 nan 0.000 0.477 40 L N 6.738 128.048 121.223 0.144 0.000 2.287 40 L HA 0.499 4.840 4.340 0.001 0.000 0.287 40 L C -2.395 174.532 176.870 0.094 0.000 1.022 40 L CA -2.092 52.810 54.840 0.103 0.000 0.814 40 L CB 0.993 43.087 42.059 0.058 0.000 1.217 40 L HN 0.370 nan 8.230 nan 0.000 0.420 41 P HA 0.153 nan 4.420 nan 0.000 0.271 41 P C -0.642 176.707 177.300 0.082 0.000 1.233 41 P CA 0.131 63.280 63.100 0.081 0.000 0.764 41 P CB 1.444 33.229 31.700 0.141 0.000 0.825 42 I N 2.616 123.224 120.570 0.063 0.000 2.740 42 I HA 0.344 4.515 4.170 0.001 0.000 0.303 42 I C 0.283 176.436 176.117 0.060 0.000 1.044 42 I CA -1.392 59.938 61.300 0.051 0.000 1.064 42 I CB 2.318 40.334 38.000 0.027 0.000 1.249 42 I HN 0.180 nan 8.210 nan 0.000 0.433 43 K N 3.650 124.085 120.400 0.058 0.000 2.118 43 K HA 0.164 4.485 4.320 0.001 0.000 0.240 43 K C -0.717 175.929 176.600 0.077 0.000 1.035 43 K CA -0.601 55.727 56.287 0.068 0.000 0.899 43 K CB 0.215 32.755 32.500 0.066 0.000 1.085 43 K HN 0.500 nan 8.250 nan 0.000 0.498 44 D N 1.632 122.084 120.400 0.085 0.000 2.479 44 D HA 0.022 4.662 4.640 0.001 0.000 0.257 44 D C -0.609 175.792 176.300 0.169 0.000 1.230 44 D CA 0.718 54.778 54.000 0.099 0.000 0.912 44 D CB 0.517 41.361 40.800 0.073 0.000 1.130 44 D HN 0.029 nan 8.370 nan 0.000 0.515 45 V N 2.240 122.249 119.914 0.159 0.000 3.167 45 V HA 0.177 4.297 4.120 0.001 0.000 0.293 45 V C -1.592 174.602 176.094 0.167 0.000 1.379 45 V CA -0.927 61.502 62.300 0.215 0.000 1.019 45 V CB 2.804 34.673 31.823 0.077 0.000 1.115 45 V HN 0.611 nan 8.190 nan 0.000 0.442 46 D N 1.786 122.311 120.400 0.208 0.000 2.268 46 D HA 0.382 5.022 4.640 0.001 0.000 0.249 46 D C 0.899 177.286 176.300 0.145 0.000 1.008 46 D CA 0.046 54.143 54.000 0.162 0.000 0.939 46 D CB 1.471 42.374 40.800 0.171 0.000 1.170 46 D HN 0.756 nan 8.370 nan 0.000 0.468 47 E N 0.835 121.144 120.200 0.181 0.000 2.153 47 E HA -0.280 4.071 4.350 0.001 0.000 0.194 47 E C 0.501 177.251 176.600 0.250 0.000 0.988 47 E CA 1.035 57.609 56.400 0.290 0.000 0.811 47 E CB -0.216 29.631 29.700 0.246 0.000 0.746 47 E HN 0.455 nan 8.360 nan 0.000 0.466 48 D N 1.301 121.794 120.400 0.155 0.000 2.097 48 D HA -0.153 4.487 4.640 0.001 0.000 0.195 48 D C 2.122 178.486 176.300 0.106 0.000 0.989 48 D CA 1.141 55.215 54.000 0.125 0.000 0.827 48 D CB -0.277 40.579 40.800 0.095 0.000 0.966 48 D HN 0.302 nan 8.370 nan 0.000 0.456 49 I N 0.670 121.278 120.570 0.064 0.000 2.394 49 I HA -0.183 3.987 4.170 0.001 0.000 0.251 49 I C 2.166 178.274 176.117 -0.014 0.000 1.136 49 I CA 0.532 61.824 61.300 -0.013 0.000 1.425 49 I CB 0.097 37.986 38.000 -0.185 0.000 1.079 49 I HN -0.059 nan 8.210 nan 0.000 0.425 50 L N 0.577 121.787 121.223 -0.022 0.000 2.127 50 L HA -0.249 4.091 4.340 0.001 0.000 0.211 50 L C 2.379 179.240 176.870 -0.015 0.000 1.089 50 L CA 1.419 56.186 54.840 -0.122 0.000 0.757 50 L CB -0.537 41.306 42.059 -0.361 0.000 0.899 50 L HN 0.180 nan 8.230 nan 0.000 0.434 51 K N -0.251 120.247 120.400 0.163 0.000 2.280 51 K HA -0.137 4.184 4.320 0.001 0.000 0.202 51 K C 2.051 178.715 176.600 0.106 0.000 1.047 51 K CA 1.519 57.925 56.287 0.199 0.000 0.942 51 K CB -0.111 32.502 32.500 0.189 0.000 0.739 51 K HN 0.357 nan 8.250 nan 0.000 0.457 52 S N 0.493 116.249 115.700 0.093 0.000 2.593 52 S HA 0.026 4.496 4.470 0.001 0.000 0.217 52 S C 1.456 176.087 174.600 0.052 0.000 0.966 52 S CA 0.066 58.325 58.200 0.098 0.000 0.914 52 S CB -0.382 62.936 63.200 0.198 0.000 0.776 52 S HN 0.462 nan 8.310 nan 0.000 0.523 53 I N -2.627 117.954 120.570 0.018 0.000 4.338 53 I HA 0.536 4.706 4.170 0.001 0.000 0.329 53 I C -0.770 175.313 176.117 -0.057 0.000 1.378 53 I CA -0.543 60.739 61.300 -0.029 0.000 1.170 53 I CB 0.388 38.372 38.000 -0.027 0.000 1.206 53 I HN 0.067 nan 8.210 nan 0.000 0.432 54 L N 1.313 122.513 121.223 -0.038 0.000 2.445 54 L HA 0.542 4.882 4.340 0.001 0.000 0.262 54 L C -0.091 176.796 176.870 0.029 0.000 0.974 54 L CA -0.473 54.343 54.840 -0.039 0.000 0.822 54 L CB 2.059 44.054 42.059 -0.107 0.000 1.339 54 L HN -0.041 nan 8.230 nan 0.000 0.409 55 N N 1.729 120.427 118.700 -0.004 0.000 2.197 55 N HA 0.198 4.938 4.740 0.001 0.000 0.201 55 N C 0.151 175.658 175.510 -0.005 0.000 1.148 55 N CA 0.088 53.142 53.050 0.006 0.000 0.883 55 N CB 1.051 39.526 38.487 -0.020 0.000 1.012 55 N HN 0.563 nan 8.380 nan 0.000 0.507 56 I N -0.929 119.617 120.570 -0.041 0.000 2.970 56 I HA 0.320 4.490 4.170 0.001 0.000 0.310 56 I C 0.032 176.202 176.117 0.089 0.000 1.010 56 I CA -0.697 60.552 61.300 -0.086 0.000 1.228 56 I CB 0.888 38.664 38.000 -0.374 0.000 1.433 56 I HN -0.225 nan 8.210 nan 0.000 0.573 57 E N 2.077 122.319 120.200 0.069 0.000 2.301 57 E HA 0.490 4.840 4.350 0.001 0.000 0.275 57 E C -1.219 175.467 176.600 0.145 0.000 1.030 57 E CA -0.346 56.075 56.400 0.035 0.000 0.852 57 E CB 1.442 31.140 29.700 -0.003 0.000 1.060 57 E HN 0.529 nan 8.360 nan 0.000 0.401 58 F N -1.029 118.933 119.950 0.019 0.000 2.715 58 F HA 0.641 5.169 4.527 0.001 0.000 0.318 58 F C -0.920 174.893 175.800 0.021 0.000 1.141 58 F CA -1.132 56.883 58.000 0.024 0.000 0.950 58 F CB 1.559 40.566 39.000 0.011 0.000 1.374 58 F HN 0.118 nan 8.300 nan 0.000 0.477 59 E N 1.620 121.965 120.200 0.242 0.000 2.290 59 E HA 0.454 4.805 4.350 0.001 0.000 0.274 59 E C -1.812 174.922 176.600 0.224 0.000 0.889 59 E CA -0.537 55.943 56.400 0.133 0.000 0.760 59 E CB 2.729 32.453 29.700 0.041 0.000 1.206 59 E HN 0.767 nan 8.360 nan 0.000 0.419 60 L N 3.153 124.499 121.223 0.204 0.000 2.292 60 L HA 0.568 4.908 4.340 0.001 0.000 0.284 60 L C 0.231 177.166 176.870 0.108 0.000 1.065 60 L CA -0.683 54.256 54.840 0.165 0.000 0.806 60 L CB 1.198 43.354 42.059 0.162 0.000 1.175 60 L HN 0.321 nan 8.230 nan 0.000 0.431 61 V N -0.929 119.045 119.914 0.099 0.000 3.232 61 V HA 0.595 4.715 4.120 0.001 0.000 0.303 61 V C -1.457 174.660 176.094 0.039 0.000 1.311 61 V CA -0.954 61.387 62.300 0.070 0.000 1.061 61 V CB 2.141 34.019 31.823 0.091 0.000 1.085 61 V HN 0.640 nan 8.190 nan 0.000 0.447 62 D N 0.869 121.273 120.400 0.006 0.000 2.163 62 D HA 0.715 5.356 4.640 0.001 0.000 0.248 62 D C -0.625 175.635 176.300 -0.067 0.000 1.035 62 D CA -0.181 53.802 54.000 -0.029 0.000 0.872 62 D CB 1.567 42.351 40.800 -0.026 0.000 1.183 62 D HN 0.989 nan 8.370 nan 0.000 0.445 63 K N 2.341 122.675 120.400 -0.109 0.000 2.592 63 K HA 0.106 4.427 4.320 0.001 0.000 0.259 63 K C -1.290 175.197 176.600 -0.189 0.000 0.937 63 K CA -0.753 55.439 56.287 -0.159 0.000 0.874 63 K CB 0.878 33.241 32.500 -0.229 0.000 1.339 63 K HN 0.621 nan 8.250 nan 0.000 0.425 64 E N 5.128 125.233 120.200 -0.159 0.000 2.392 64 E HA 0.341 4.692 4.350 0.001 0.000 0.264 64 E C -0.647 175.856 176.600 -0.161 0.000 1.024 64 E CA -0.302 56.010 56.400 -0.146 0.000 0.903 64 E CB 0.727 30.377 29.700 -0.082 0.000 0.963 64 E HN 0.374 nan 8.360 nan 0.000 0.432 65 L N 1.164 122.288 121.223 -0.165 0.000 2.465 65 L HA 0.337 4.677 4.340 0.001 0.000 0.257 65 L C -0.182 176.771 176.870 0.139 0.000 0.988 65 L CA -1.250 53.548 54.840 -0.069 0.000 0.827 65 L CB 2.026 43.991 42.059 -0.157 0.000 1.397 65 L HN 0.703 nan 8.230 nan 0.000 0.410 66 E N 0.038 120.345 120.200 0.180 0.000 2.312 66 E HA 0.430 4.780 4.350 0.001 0.000 0.259 66 E C -1.055 175.709 176.600 0.274 0.000 1.122 66 E CA -0.890 55.632 56.400 0.203 0.000 0.922 66 E CB 1.094 30.855 29.700 0.101 0.000 1.109 66 E HN 0.455 nan 8.360 nan 0.000 0.442 67 E N 0.559 120.816 120.200 0.095 0.000 2.283 67 E HA 0.194 4.545 4.350 0.001 0.000 0.267 67 E C -0.292 176.289 176.600 -0.031 0.000 1.045 67 E CA -0.671 55.679 56.400 -0.084 0.000 0.884 67 E CB 1.191 30.779 29.700 -0.187 0.000 1.106 67 E HN 0.269 nan 8.360 nan 0.000 0.408 75 S N -1.750 113.997 115.700 0.078 0.000 6.768 75 S HA 0.362 4.832 4.470 0.001 0.000 0.077 75 S C -0.324 174.422 174.600 0.243 0.000 1.316 75 S CA 1.271 59.544 58.200 0.121 0.000 1.269 75 S CB -0.531 62.723 63.200 0.091 0.000 1.717 75 S HN 0.779 nan 8.310 nan 0.000 0.552 76 F N 1.869 121.833 119.950 0.024 0.000 2.235 76 F HA -0.066 4.461 4.527 0.000 0.000 0.695 76 F C 1.216 177.045 175.800 0.048 0.000 0.673 76 F CA 1.303 59.313 58.000 0.017 0.000 1.499 76 F CB -1.027 37.958 39.000 -0.025 0.000 2.278 76 F HN 0.342 nan 8.300 nan 0.000 0.265 77 R N 1.829 122.409 120.500 0.132 0.000 2.096 77 R HA -0.118 4.222 4.340 0.001 0.000 0.235 77 R C 1.733 178.020 176.300 -0.022 0.000 1.127 77 R CA 1.882 58.021 56.100 0.064 0.000 0.968 77 R CB -1.033 29.398 30.300 0.218 0.000 0.861 77 R HN 0.724 nan 8.270 nan 0.000 0.440 78 E N 1.235 121.440 120.200 0.009 0.000 2.007 78 E HA -0.211 4.139 4.350 0.001 0.000 0.194 78 E C 2.058 178.629 176.600 -0.048 0.000 0.999 78 E CA 1.497 57.894 56.400 -0.005 0.000 0.811 78 E CB -0.119 29.591 29.700 0.016 0.000 0.762 78 E HN 0.289 nan 8.360 nan 0.000 0.450 79 I N 0.864 121.391 120.570 -0.071 0.000 2.142 79 I HA -0.251 3.919 4.170 0.001 0.000 0.240 79 I C 1.994 178.030 176.117 -0.135 0.000 1.078 79 I CA 1.396 62.640 61.300 -0.094 0.000 1.343 79 I CB -0.390 37.568 38.000 -0.071 0.000 1.046 79 I HN 0.218 nan 8.210 nan 0.000 0.405 80 I N 0.640 121.065 120.570 -0.242 0.000 2.208 80 I HA -0.287 3.883 4.170 0.001 0.000 0.245 80 I C 2.760 178.841 176.117 -0.061 0.000 1.097 80 I CA 1.862 63.062 61.300 -0.167 0.000 1.363 80 I CB -1.824 35.909 38.000 -0.445 0.000 1.051 80 I HN 0.438 nan 8.210 nan 0.000 0.413 81 S N 0.823 116.475 115.700 -0.080 0.000 2.402 81 S HA -0.233 4.237 4.470 0.001 0.000 0.233 81 S C 1.942 176.526 174.600 -0.027 0.000 1.030 81 S CA 2.055 60.238 58.200 -0.029 0.000 1.003 81 S CB -0.074 63.116 63.200 -0.016 0.000 0.813 81 S HN 0.657 nan 8.310 nan 0.000 0.477 82 K N 0.344 120.712 120.400 -0.054 0.000 2.121 82 K HA 0.159 4.479 4.320 0.001 0.000 0.203 82 K C 2.218 178.750 176.600 -0.113 0.000 1.041 82 K CA 0.724 56.972 56.287 -0.065 0.000 0.969 82 K CB -0.558 31.904 32.500 -0.063 0.000 0.799 82 K HN 0.145 nan 8.250 nan 0.000 0.456 83 K N 0.596 120.885 120.400 -0.185 0.000 2.020 83 K HA -0.178 4.143 4.320 0.001 0.000 0.212 83 K C 1.056 177.360 176.600 -0.493 0.000 1.050 83 K CA 1.833 57.891 56.287 -0.383 0.000 0.929 83 K CB -0.215 31.965 32.500 -0.533 0.000 0.714 83 K HN 0.302 nan 8.250 nan 0.000 0.443 84 Y N -0.164 120.101 120.300 -0.059 0.000 2.524 84 Y HA 0.266 4.816 4.550 0.000 0.000 0.266 84 Y C 1.581 177.459 175.900 -0.036 0.000 1.180 84 Y CA -0.171 57.902 58.100 -0.046 0.000 1.244 84 Y CB 0.199 38.626 38.460 -0.054 0.000 1.125 84 Y HN 0.071 nan 8.280 nan 0.000 0.524 85 R N 1.456 121.980 120.500 0.040 0.000 2.204 85 R HA -0.246 4.095 4.340 0.001 0.000 0.253 85 R C 1.603 177.923 176.300 0.034 0.000 1.172 85 R CA 1.829 57.946 56.100 0.028 0.000 0.994 85 R CB 0.009 30.308 30.300 -0.002 0.000 0.874 85 R HN 0.305 nan 8.270 nan 0.000 0.462 86 K N 0.200 120.621 120.400 0.035 0.000 1.977 86 K HA -0.206 4.114 4.320 0.001 0.000 0.218 86 K C 2.049 178.676 176.600 0.046 0.000 1.051 86 K CA 2.287 58.594 56.287 0.034 0.000 0.953 86 K CB -0.271 32.250 32.500 0.035 0.000 0.727 86 K HN 0.269 nan 8.250 nan 0.000 0.445 87 E N 0.968 121.212 120.200 0.073 0.000 2.107 87 E HA -0.075 4.276 4.350 0.001 0.000 0.191 87 E C 2.079 178.706 176.600 0.043 0.000 0.982 87 E CA 0.787 57.220 56.400 0.056 0.000 0.809 87 E CB -0.206 29.530 29.700 0.061 0.000 0.756 87 E HN 0.243 nan 8.360 nan 0.000 0.459 88 I N 1.389 121.994 120.570 0.060 0.000 2.118 88 I HA -0.317 3.854 4.170 0.001 0.000 0.241 88 I C 2.126 178.261 176.117 0.030 0.000 1.070 88 I CA 1.611 62.937 61.300 0.043 0.000 1.327 88 I CB -0.333 37.699 38.000 0.052 0.000 1.034 88 I HN 0.108 nan 8.210 nan 0.000 0.405 89 D N 1.007 121.425 120.400 0.030 0.000 2.280 89 D HA -0.235 4.405 4.640 0.001 0.000 0.206 89 D C 1.342 177.651 176.300 0.015 0.000 0.988 89 D CA 1.209 55.221 54.000 0.021 0.000 0.886 89 D CB 0.049 40.860 40.800 0.018 0.000 0.914 89 D HN 0.612 nan 8.370 nan 0.000 0.473 90 E N -2.204 118.005 120.200 0.016 0.000 2.789 90 E HA 0.392 4.742 4.350 0.001 0.000 0.208 90 E C 1.137 177.741 176.600 0.006 0.000 0.988 90 E CA 0.140 56.546 56.400 0.010 0.000 1.092 90 E CB 0.548 30.254 29.700 0.011 0.000 1.066 90 E HN 0.160 nan 8.360 nan 0.000 0.465 91 G N 1.702 110.506 108.800 0.007 0.000 4.686 91 G HA2 -0.369 3.591 3.960 0.001 0.000 0.235 91 G HA3 -0.369 3.591 3.960 0.001 0.000 0.235 91 G C 0.982 175.883 174.900 0.003 0.000 1.589 91 G CA -0.029 45.072 45.100 0.001 0.000 1.172 91 G HN 0.141 nan 8.290 nan 0.000 0.660 92 L N 0.786 122.009 121.223 0.001 0.000 2.373 92 L HA -0.221 4.120 4.340 0.001 0.000 0.228 92 L C 1.613 178.477 176.870 -0.011 0.000 1.125 92 L CA 2.503 57.340 54.840 -0.006 0.000 0.855 92 L CB -1.579 40.477 42.059 -0.005 0.000 0.930 92 L HN 0.612 nan 8.230 nan 0.000 0.453 93 I N -1.689 118.878 120.570 -0.004 0.000 2.608 93 I HA 0.296 4.466 4.170 0.001 0.000 0.295 93 I C 0.200 176.331 176.117 0.024 0.000 1.049 93 I CA -0.257 61.041 61.300 -0.003 0.000 1.063 93 I CB 2.225 40.206 38.000 -0.032 0.000 1.248 93 I HN -0.065 nan 8.210 nan 0.000 0.424 94 S N 4.025 119.753 115.700 0.047 0.000 2.568 94 S HA 0.579 5.049 4.470 0.001 0.000 0.302 94 S C 0.503 175.169 174.600 0.110 0.000 1.082 94 S CA -0.650 57.589 58.200 0.065 0.000 1.009 94 S CB 1.439 64.677 63.200 0.063 0.000 1.069 94 S HN 0.617 nan 8.310 nan 0.000 0.500 95 L N 2.227 123.517 121.223 0.111 0.000 2.509 95 L HA 0.201 4.542 4.340 0.001 0.000 0.222 95 L C 0.706 177.726 176.870 0.251 0.000 1.123 95 L CA 0.210 55.148 54.840 0.163 0.000 0.856 95 L CB 0.007 42.132 42.059 0.110 0.000 0.985 95 L HN 0.453 nan 8.230 nan 0.000 0.456 96 S N -0.094 115.709 115.700 0.170 0.000 2.537 96 S HA 0.434 4.905 4.470 0.001 0.000 0.275 96 S C -0.732 173.995 174.600 0.212 0.000 1.272 96 S CA -0.366 57.904 58.200 0.115 0.000 1.050 96 S CB 0.592 63.814 63.200 0.038 0.000 0.961 96 S HN 0.223 nan 8.310 nan 0.000 0.496 97 Y N -0.518 119.834 120.300 0.087 0.000 2.625 97 Y HA 0.722 5.273 4.550 0.001 0.000 0.338 97 Y C -1.206 174.726 175.900 0.053 0.000 1.123 97 Y CA -1.408 56.737 58.100 0.074 0.000 1.046 97 Y CB 0.980 39.485 38.460 0.075 0.000 1.299 97 Y HN 0.319 nan 8.280 nan 0.000 0.464 98 D N 0.944 121.469 120.400 0.209 0.000 2.342 98 D HA 0.553 5.193 4.640 0.001 0.000 0.243 98 D C -1.236 175.197 176.300 0.222 0.000 1.019 98 D CA -0.472 53.596 54.000 0.115 0.000 0.864 98 D CB 2.880 43.728 40.800 0.081 0.000 1.315 98 D HN 0.462 nan 8.370 nan 0.000 0.468 99 V N 1.910 121.928 119.914 0.172 0.000 2.349 99 V HA 0.241 4.361 4.120 0.001 0.000 0.284 99 V C -0.110 176.120 176.094 0.227 0.000 1.014 99 V CA -0.745 61.679 62.300 0.208 0.000 0.826 99 V CB 1.729 33.673 31.823 0.202 0.000 1.009 99 V HN 0.265 nan 8.190 nan 0.000 0.431 100 V N 5.368 125.411 119.914 0.215 0.000 2.328 100 V HA 0.697 4.817 4.120 0.001 0.000 0.278 100 V C 1.266 177.530 176.094 0.283 0.000 1.021 100 V CA 0.787 63.234 62.300 0.245 0.000 0.838 100 V CB 0.515 32.428 31.823 0.150 0.000 0.999 100 V HN 1.123 nan 8.190 nan 0.000 0.447 101 G N 4.632 113.737 108.800 0.508 0.000 2.698 101 G HA2 -0.401 3.560 3.960 0.001 0.000 0.337 101 G HA3 -0.401 3.560 3.960 0.001 0.000 0.337 101 G C 0.924 175.873 174.900 0.082 0.000 1.196 101 G CA 0.981 46.171 45.100 0.150 0.000 0.965 101 G HN 0.656 nan 8.290 nan 0.000 0.550 102 D N 0.735 121.176 120.400 0.067 0.000 2.354 102 D HA 0.206 4.846 4.640 0.001 0.000 0.209 102 D C 1.184 177.556 176.300 0.120 0.000 1.015 102 D CA 0.277 54.320 54.000 0.073 0.000 0.867 102 D CB 0.050 40.884 40.800 0.056 0.000 0.933 102 D HN 0.405 nan 8.370 nan 0.000 0.520 103 L N 0.378 121.688 121.223 0.145 0.000 2.322 103 L HA 0.499 4.839 4.340 0.001 0.000 0.269 103 L C -0.196 176.788 176.870 0.190 0.000 1.012 103 L CA -1.033 53.926 54.840 0.199 0.000 0.815 103 L CB 2.461 44.656 42.059 0.228 0.000 1.295 103 L HN -0.396 nan 8.230 nan 0.000 0.438 104 V N 2.541 122.576 119.914 0.201 0.000 2.513 104 V HA 0.485 4.606 4.120 0.001 0.000 0.299 104 V C -0.198 176.016 176.094 0.200 0.000 1.035 104 V CA -0.354 62.039 62.300 0.154 0.000 0.889 104 V CB 2.177 34.000 31.823 0.000 0.000 0.988 104 V HN 0.488 nan 8.190 nan 0.000 0.440 105 I N 5.559 126.249 120.570 0.200 0.000 2.448 105 I HA 0.388 4.559 4.170 0.001 0.000 0.281 105 I C -0.345 175.884 176.117 0.186 0.000 1.027 105 I CA -0.267 61.152 61.300 0.199 0.000 1.111 105 I CB 1.384 39.486 38.000 0.170 0.000 1.236 105 I HN 0.355 nan 8.210 nan 0.000 0.452 106 L N 5.003 126.310 121.223 0.140 0.000 2.456 106 L HA 0.351 4.692 4.340 0.001 0.000 0.257 106 L C 0.351 177.304 176.870 0.138 0.000 1.162 106 L CA -0.460 54.468 54.840 0.147 0.000 0.808 106 L CB 0.519 42.638 42.059 0.100 0.000 1.136 106 L HN 0.585 nan 8.230 nan 0.000 0.466 107 Q N 1.765 121.649 119.800 0.139 0.000 2.626 107 Q HA 0.452 4.792 4.340 0.001 0.000 0.239 107 Q C -1.149 174.889 176.000 0.064 0.000 1.101 107 Q CA -0.098 55.761 55.803 0.095 0.000 0.918 107 Q CB 0.496 29.291 28.738 0.095 0.000 1.151 107 Q HN 0.471 nan 8.270 nan 0.000 0.531 108 I N 1.922 122.519 120.570 0.045 0.000 2.388 108 I HA 0.204 4.375 4.170 0.001 0.000 0.281 108 I C -0.163 175.958 176.117 0.007 0.000 1.046 108 I CA -0.423 60.884 61.300 0.012 0.000 1.187 108 I CB 1.717 39.712 38.000 -0.009 0.000 1.351 108 I HN 0.341 nan 8.210 nan 0.000 0.472 109 S N 4.865 120.567 115.700 0.003 0.000 3.455 109 S HA 0.017 4.488 4.470 0.001 0.000 0.288 109 S C 0.062 174.659 174.600 -0.006 0.000 1.231 109 S CA -0.681 57.519 58.200 0.001 0.000 1.031 109 S CB -0.908 62.291 63.200 -0.002 0.000 1.570 109 S HN 0.653 nan 8.310 nan 0.000 0.519 110 D N 2.101 122.498 120.400 -0.005 0.000 2.629 110 D HA -0.103 4.537 4.640 0.001 0.000 0.228 110 D C 0.559 176.854 176.300 -0.008 0.000 1.127 110 D CA 0.428 54.422 54.000 -0.010 0.000 0.855 110 D CB 0.439 41.236 40.800 -0.004 0.000 1.180 110 D HN 0.631 nan 8.370 nan 0.000 0.484 111 E N -0.501 119.692 120.200 -0.012 0.000 1.314 111 E HA -0.011 4.340 4.350 0.001 0.000 0.200 111 E C -0.281 176.313 176.600 -0.010 0.000 0.874 111 E CA 0.135 56.531 56.400 -0.006 0.000 0.958 111 E CB -0.027 29.671 29.700 -0.004 0.000 4.488 111 E HN 0.470 nan 8.360 nan 0.000 0.638 112 V N 0.842 120.743 119.914 -0.023 0.000 2.686 112 V HA 0.305 4.426 4.120 0.001 0.000 0.295 112 V C 0.404 176.480 176.094 -0.030 0.000 1.055 112 V CA -0.758 61.521 62.300 -0.035 0.000 1.050 112 V CB 0.923 32.699 31.823 -0.079 0.000 0.984 112 V HN -0.043 nan 8.190 nan 0.000 0.482 113 D N 3.225 123.613 120.400 -0.019 0.000 2.341 113 D HA -0.081 4.559 4.640 0.001 0.000 0.233 113 D C 1.253 177.539 176.300 -0.024 0.000 1.270 113 D CA 1.042 55.035 54.000 -0.013 0.000 0.883 113 D CB 0.741 41.541 40.800 -0.001 0.000 1.207 113 D HN 0.980 nan 8.370 nan 0.000 0.471 114 E N 0.427 120.616 120.200 -0.017 0.000 2.051 114 E HA -0.152 4.198 4.350 0.001 0.000 0.189 114 E C 1.364 177.946 176.600 -0.029 0.000 0.979 114 E CA 0.684 57.070 56.400 -0.023 0.000 0.803 114 E CB -0.031 29.661 29.700 -0.014 0.000 0.761 114 E HN 0.032 nan 8.360 nan 0.000 0.451 115 K N 0.327 120.716 120.400 -0.018 0.000 2.439 115 K HA 0.077 4.398 4.320 0.001 0.000 0.197 115 K C 1.699 178.290 176.600 -0.015 0.000 1.041 115 K CA 0.348 56.626 56.287 -0.015 0.000 0.970 115 K CB -0.104 32.395 32.500 -0.002 0.000 0.773 115 K HN 0.284 nan 8.250 nan 0.000 0.479 116 I N 0.171 120.727 120.570 -0.023 0.000 2.406 116 I HA -0.127 4.044 4.170 0.001 0.000 0.249 116 I C 1.448 177.501 176.117 -0.108 0.000 1.122 116 I CA 1.187 62.461 61.300 -0.042 0.000 1.431 116 I CB -0.092 37.881 38.000 -0.045 0.000 1.087 116 I HN 0.079 nan 8.210 nan 0.000 0.424 117 R N 0.507 120.952 120.500 -0.092 0.000 2.115 117 R HA -0.151 4.190 4.340 0.001 0.000 0.230 117 R C 2.089 178.338 176.300 -0.085 0.000 1.111 117 R CA 1.199 57.241 56.100 -0.097 0.000 0.976 117 R CB -0.076 30.182 30.300 -0.071 0.000 0.870 117 R HN 0.115 nan 8.270 nan 0.000 0.445 118 K N 0.359 120.715 120.400 -0.073 0.000 2.217 118 K HA -0.062 4.259 4.320 0.001 0.000 0.202 118 K C 1.638 178.210 176.600 -0.047 0.000 1.051 118 K CA 1.065 57.303 56.287 -0.082 0.000 0.952 118 K CB 0.196 32.654 32.500 -0.071 0.000 0.736 118 K HN 0.184 nan 8.250 nan 0.000 0.453 119 E N 0.086 120.274 120.200 -0.020 0.000 2.047 119 E HA -0.139 4.211 4.350 0.001 0.000 0.191 119 E C 1.952 178.582 176.600 0.049 0.000 0.987 119 E CA 1.107 57.523 56.400 0.028 0.000 0.799 119 E CB -0.059 29.681 29.700 0.067 0.000 0.752 119 E HN 0.266 nan 8.360 nan 0.000 0.449 120 I N 0.914 121.483 120.570 -0.002 0.000 2.142 120 I HA -0.204 3.966 4.170 0.001 0.000 0.240 120 I C 2.634 178.825 176.117 0.124 0.000 1.078 120 I CA 1.316 62.646 61.300 0.050 0.000 1.343 120 I CB -0.738 37.217 38.000 -0.074 0.000 1.046 120 I HN 0.169 nan 8.210 nan 0.000 0.405 121 G N 0.274 109.082 108.800 0.013 0.000 2.469 121 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 121 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 121 G C 1.587 176.482 174.900 -0.007 0.000 1.150 121 G CA 0.626 45.699 45.100 -0.045 0.000 0.763 121 G HN 0.262 nan 8.290 nan 0.000 0.561 122 E N -0.102 120.111 120.200 0.021 0.000 2.077 122 E HA -0.060 4.291 4.350 0.001 0.000 0.193 122 E C 2.522 179.200 176.600 0.129 0.000 0.989 122 E CA 0.482 56.934 56.400 0.086 0.000 0.800 122 E CB -0.402 29.334 29.700 0.060 0.000 0.746 122 E HN 0.387 nan 8.360 nan 0.000 0.452 123 L N 0.663 121.977 121.223 0.151 0.000 1.994 123 L HA -0.125 4.215 4.340 0.001 0.000 0.208 123 L C 2.228 179.216 176.870 0.197 0.000 1.071 123 L CA 2.158 57.120 54.840 0.205 0.000 0.745 123 L CB -0.766 41.464 42.059 0.285 0.000 0.892 123 L HN 0.069 nan 8.230 nan 0.000 0.431 124 A N -1.225 121.679 122.820 0.140 0.000 1.892 124 A HA -0.336 3.984 4.320 0.001 0.000 0.218 124 A C 2.326 179.786 177.584 -0.207 0.000 1.188 124 A CA 2.095 53.865 52.037 -0.444 0.000 0.631 124 A CB -1.386 17.227 19.000 -0.645 0.000 0.822 124 A HN 0.640 nan 8.150 nan 0.000 0.447 125 Y N 0.606 120.795 120.300 -0.186 0.000 2.256 125 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 125 Y C 2.267 178.115 175.900 -0.087 0.000 1.155 125 Y CA 2.120 60.140 58.100 -0.133 0.000 1.203 125 Y CB -0.294 38.099 38.460 -0.110 0.000 0.980 125 Y HN 0.384 nan 8.280 nan 0.000 0.530 126 K N -0.380 119.947 120.400 -0.121 0.000 2.076 126 K HA -0.012 4.308 4.320 0.001 0.000 0.204 126 K C 1.799 178.323 176.600 -0.126 0.000 1.051 126 K CA 1.309 57.487 56.287 -0.181 0.000 0.949 126 K CB -0.138 32.327 32.500 -0.059 0.000 0.726 126 K HN 0.394 nan 8.250 nan 0.000 0.443 127 L N 0.755 121.941 121.223 -0.061 0.000 2.477 127 L HA 0.222 4.562 4.340 0.001 0.000 0.220 127 L C 0.508 177.333 176.870 -0.074 0.000 1.106 127 L CA 0.035 54.858 54.840 -0.028 0.000 0.851 127 L CB 0.305 42.416 42.059 0.086 0.000 0.994 127 L HN 0.078 nan 8.230 nan 0.000 0.462 128 I N 2.120 122.599 120.570 -0.151 0.000 2.362 128 I HA 0.240 4.411 4.170 0.001 0.000 0.289 128 I C -2.101 173.963 176.117 -0.089 0.000 0.994 128 I CA -2.039 59.176 61.300 -0.141 0.000 1.158 128 I CB 1.761 39.593 38.000 -0.280 0.000 1.315 128 I HN -0.203 nan 8.210 nan 0.000 0.451 129 P HA 0.053 nan 4.420 nan 0.000 0.260 129 P C -0.683 176.622 177.300 0.008 0.000 1.207 129 P CA 0.089 63.170 63.100 -0.031 0.000 0.780 129 P CB 0.261 31.949 31.700 -0.020 0.000 0.789 130 C N 2.738 122.062 119.300 0.040 0.000 3.259 130 C HA 0.451 4.912 4.460 0.001 0.000 0.344 130 C C 0.662 175.765 174.990 0.189 0.000 1.401 130 C CA -0.740 58.340 59.018 0.104 0.000 1.219 130 C CB 1.794 29.601 27.740 0.111 0.000 1.521 130 C HN 0.356 nan 8.230 nan 0.000 0.455 131 K N 0.408 120.921 120.400 0.189 0.000 2.380 131 K HA 0.417 4.737 4.320 0.001 0.000 0.198 131 K C 0.568 177.253 176.600 0.141 0.000 1.070 131 K CA 0.983 57.398 56.287 0.213 0.000 1.040 131 K CB 1.275 33.856 32.500 0.136 0.000 0.903 131 K HN 1.150 nan 8.250 nan 0.000 0.549 132 G N 0.346 109.223 108.800 0.127 0.000 2.718 132 G HA2 0.513 4.474 3.960 0.001 0.000 0.295 132 G HA3 0.513 4.474 3.960 0.001 0.000 0.295 132 G C -1.575 173.343 174.900 0.030 0.000 1.421 132 G CA -0.369 44.753 45.100 0.036 0.000 0.902 132 G HN -0.140 nan 8.290 nan 0.000 0.501 133 V N 0.636 120.392 119.914 -0.263 0.000 2.760 133 V HA 0.804 4.925 4.120 0.001 0.000 0.309 133 V C -1.083 174.747 176.094 -0.440 0.000 1.077 133 V CA -0.583 61.608 62.300 -0.182 0.000 0.910 133 V CB 1.466 33.156 31.823 -0.222 0.000 1.008 133 V HN 0.676 nan 8.190 nan 0.000 0.424 134 F N 2.460 122.401 119.950 -0.016 0.000 2.726 134 F HA 0.925 5.453 4.527 0.001 0.000 0.324 134 F C 0.031 175.835 175.800 0.008 0.000 1.140 134 F CA -1.046 56.960 58.000 0.010 0.000 0.964 134 F CB 1.964 41.002 39.000 0.063 0.000 1.399 134 F HN 0.593 nan 8.300 nan 0.000 0.491 135 R N -0.315 120.328 120.500 0.239 0.000 2.781 135 R HA 0.776 5.117 4.340 0.001 0.000 0.269 135 R C -1.591 174.791 176.300 0.137 0.000 1.025 135 R CA -1.112 55.073 56.100 0.141 0.000 0.914 135 R CB 1.615 31.959 30.300 0.073 0.000 1.236 135 R HN 0.574 nan 8.270 nan 0.000 0.465 136 R N 1.210 121.767 120.500 0.095 0.000 2.856 136 R HA 0.440 4.781 4.340 0.001 0.000 0.258 136 R C -0.645 175.686 176.300 0.052 0.000 1.066 136 R CA -1.002 55.142 56.100 0.075 0.000 1.045 136 R CB 1.071 31.409 30.300 0.063 0.000 1.178 136 R HN 0.971 nan 8.270 nan 0.000 0.499 146 V N 5.403 125.322 119.914 0.007 0.000 2.408 146 V HA 0.466 4.587 4.120 0.001 0.000 0.267 146 V C -0.278 175.833 176.094 0.029 0.000 1.047 146 V CA 0.065 62.395 62.300 0.051 0.000 0.937 146 V CB 0.709 32.583 31.823 0.085 0.000 0.999 146 V HN 0.656 nan 8.190 nan 0.000 0.472 147 R N 4.527 125.043 120.500 0.027 0.000 2.668 147 R HA 0.438 4.779 4.340 0.001 0.000 0.279 147 R C -0.381 175.933 176.300 0.023 0.000 0.976 147 R CA -0.807 55.306 56.100 0.021 0.000 0.978 147 R CB 1.534 31.845 30.300 0.018 0.000 1.133 147 R HN 0.862 nan 8.270 nan 0.000 0.484 148 E N 3.270 123.484 120.200 0.023 0.000 2.413 148 E HA 0.033 4.384 4.350 0.001 0.000 0.263 148 E C -0.633 175.994 176.600 0.045 0.000 1.015 148 E CA 0.238 56.654 56.400 0.027 0.000 0.916 148 E CB 0.569 30.286 29.700 0.029 0.000 0.947 148 E HN 0.352 nan 8.360 nan 0.000 0.440 149 L N 1.311 122.569 121.223 0.058 0.000 2.331 149 L HA 0.393 4.734 4.340 0.001 0.000 0.275 149 L C 0.536 177.528 176.870 0.204 0.000 1.022 149 L CA -0.803 54.110 54.840 0.121 0.000 0.812 149 L CB 1.418 43.512 42.059 0.059 0.000 1.257 149 L HN 0.619 nan 8.230 nan 0.000 0.435 150 E N 1.215 121.558 120.200 0.238 0.000 2.145 150 E HA 0.179 4.529 4.350 0.001 0.000 0.270 150 E C -1.085 175.656 176.600 0.234 0.000 0.906 150 E CA -0.822 55.696 56.400 0.196 0.000 0.761 150 E CB 1.055 30.811 29.700 0.093 0.000 1.116 150 E HN 0.519 nan 8.360 nan 0.000 0.408 151 H N 4.083 123.189 119.070 0.060 0.000 2.707 151 H HA 0.141 4.697 4.556 0.000 0.000 0.359 151 H C 0.221 175.383 175.328 -0.276 0.000 1.113 151 H CA 0.674 56.534 56.048 -0.312 0.000 1.422 151 H CB 0.663 30.268 29.762 -0.262 0.000 1.443 151 H HN 0.590 nan 8.280 nan 0.000 0.591 152 L N 2.881 123.503 121.223 -1.001 0.000 3.327 152 L HA 0.545 4.886 4.340 0.001 0.000 0.299 152 L C -0.106 176.325 176.870 -0.732 0.000 1.201 152 L CA 0.403 54.853 54.840 -0.649 0.000 1.059 152 L CB 0.362 42.217 42.059 -0.341 0.000 1.488 152 L HN 0.721 nan 8.230 nan 0.000 0.609 153 A N -0.469 121.662 122.820 -1.147 0.000 2.549 153 A HA 0.548 4.868 4.320 0.001 0.000 0.297 153 A C 0.013 177.068 177.584 -0.881 0.000 0.983 153 A CA -0.020 51.533 52.037 -0.806 0.000 0.654 153 A CB -0.158 18.527 19.000 -0.524 0.000 1.319 153 A HN 0.495 nan 8.150 nan 0.000 0.428 154 G N 0.193 108.331 108.800 -1.102 0.000 2.645 154 G HA2 -0.006 3.955 3.960 0.001 0.000 0.246 154 G HA3 -0.006 3.955 3.960 0.001 0.000 0.246 154 G C -0.140 174.622 174.900 -0.230 0.000 1.322 154 G CA 0.319 44.826 45.100 -0.987 0.000 0.898 154 G HN 1.337 nan 8.290 nan 0.000 0.573 155 E N 0.203 120.346 120.200 -0.096 0.000 2.437 155 E HA 0.049 4.399 4.350 0.001 0.000 0.263 155 E C 0.990 177.551 176.600 -0.065 0.000 1.030 155 E CA 0.488 56.872 56.400 -0.026 0.000 0.934 155 E CB 0.397 30.120 29.700 0.038 0.000 0.943 155 E HN 0.536 nan 8.360 nan 0.000 0.444 156 N N 2.378 120.941 118.700 -0.228 0.000 2.320 156 N HA -0.013 4.727 4.740 0.001 0.000 0.237 156 N C -0.502 175.027 175.510 0.031 0.000 1.129 156 N CA -0.301 52.474 53.050 -0.458 0.000 0.854 156 N CB 0.256 38.313 38.487 -0.715 0.000 1.083 156 N HN 0.320 nan 8.380 nan 0.000 0.504 157 R N -0.127 120.455 120.500 0.137 0.000 2.297 157 R HA 0.204 4.545 4.340 0.001 0.000 0.308 157 R C 0.679 177.067 176.300 0.147 0.000 1.029 157 R CA -0.451 55.721 56.100 0.121 0.000 0.929 157 R CB 0.916 31.266 30.300 0.084 0.000 1.046 157 R HN -0.053 nan 8.270 nan 0.000 0.461 158 T N 0.496 115.052 114.554 0.002 0.000 3.060 158 T HA 0.087 4.437 4.350 0.001 0.000 0.249 158 T C 0.676 175.339 174.700 -0.062 0.000 1.079 158 T CA -0.346 61.653 62.100 -0.168 0.000 1.013 158 T CB 0.289 68.989 68.868 -0.281 0.000 0.975 158 T HN 0.409 nan 8.240 nan 0.000 0.518 159 L N 2.217 123.453 121.223 0.021 0.000 2.276 159 L HA 0.678 5.018 4.340 0.001 0.000 0.286 159 L C -0.521 176.434 176.870 0.142 0.000 1.061 159 L CA 0.498 55.393 54.840 0.091 0.000 0.807 159 L CB 0.998 43.120 42.059 0.105 0.000 1.177 159 L HN 0.335 nan 8.230 nan 0.000 0.429 160 T N 5.069 119.709 114.554 0.143 0.000 2.762 160 T HA 0.576 4.926 4.350 0.001 0.000 0.301 160 T C -1.035 173.625 174.700 -0.067 0.000 1.299 160 T CA -0.488 61.646 62.100 0.057 0.000 1.005 160 T CB 1.277 70.163 68.868 0.030 0.000 1.377 160 T HN 0.433 nan 8.240 nan 0.000 0.504 161 I N 2.267 122.690 120.570 -0.246 0.000 2.433 161 I HA 0.418 4.588 4.170 0.001 0.000 0.292 161 I C -0.754 175.239 176.117 -0.207 0.000 1.001 161 I CA -0.819 60.240 61.300 -0.401 0.000 1.119 161 I CB 1.769 39.336 38.000 -0.721 0.000 1.289 161 I HN 0.700 nan 8.210 nan 0.000 0.438 162 H N 6.003 124.907 119.070 -0.276 0.000 2.466 162 H HA 0.459 5.015 4.556 0.001 0.000 0.338 162 H C -1.089 174.139 175.328 -0.166 0.000 1.091 162 H CA -0.507 55.425 56.048 -0.194 0.000 1.207 162 H CB 1.297 30.916 29.762 -0.238 0.000 1.466 162 H HN 0.396 nan 8.280 nan 0.000 0.493 163 K N 3.498 123.560 120.400 -0.564 0.000 2.138 163 K HA 0.318 4.638 4.320 0.001 0.000 0.263 163 K C -0.917 175.424 176.600 -0.432 0.000 0.965 163 K CA -0.752 55.303 56.287 -0.386 0.000 0.868 163 K CB 1.602 33.916 32.500 -0.311 0.000 1.083 163 K HN 0.800 nan 8.250 nan 0.000 0.443 164 E N 2.122 122.092 120.200 -0.385 0.000 2.422 164 E HA 0.144 4.495 4.350 0.001 0.000 0.289 164 E C -0.906 175.230 176.600 -0.774 0.000 0.985 164 E CA -0.888 55.273 56.400 -0.398 0.000 0.812 164 E CB 0.730 30.351 29.700 -0.133 0.000 1.226 164 E HN 0.501 nan 8.360 nan 0.000 0.419 165 N N 1.736 120.141 118.700 -0.492 0.000 2.696 165 N HA -0.260 4.481 4.740 0.001 0.000 0.249 165 N C 0.852 176.116 175.510 -0.411 0.000 1.090 165 N CA 1.901 54.693 53.050 -0.430 0.000 0.716 165 N CB -1.380 36.883 38.487 -0.373 0.000 1.020 165 N HN 1.375 nan 8.380 nan 0.000 0.548 166 G N -1.622 106.972 108.800 -0.342 0.000 2.159 166 G HA2 -0.334 3.627 3.960 0.001 0.000 0.256 166 G HA3 -0.334 3.627 3.960 0.001 0.000 0.256 166 G C -0.133 174.709 174.900 -0.097 0.000 0.977 166 G CA 0.903 45.899 45.100 -0.174 0.000 0.652 166 G HN 0.801 nan 8.290 nan 0.000 0.531 167 Y N -1.730 118.540 120.300 -0.050 0.000 2.665 167 Y HA 0.901 5.451 4.550 0.001 0.000 0.336 167 Y C 0.101 175.956 175.900 -0.075 0.000 1.085 167 Y CA -2.400 55.669 58.100 -0.051 0.000 1.096 167 Y CB 0.904 39.343 38.460 -0.034 0.000 1.301 167 Y HN 0.131 nan 8.280 nan 0.000 0.493 168 R N 0.911 121.513 120.500 0.170 0.000 2.670 168 R HA 0.782 5.122 4.340 0.001 0.000 0.289 168 R C -1.791 174.526 176.300 0.029 0.000 0.965 168 R CA -0.902 55.203 56.100 0.009 0.000 0.899 168 R CB 2.266 32.500 30.300 -0.110 0.000 1.173 168 R HN 0.709 nan 8.270 nan 0.000 0.456 169 L N 2.021 123.207 121.223 -0.062 0.000 2.441 169 L HA 0.416 4.757 4.340 0.001 0.000 0.270 169 L C -1.049 175.731 176.870 -0.150 0.000 0.973 169 L CA -0.658 54.141 54.840 -0.068 0.000 0.842 169 L CB 1.466 43.476 42.059 -0.081 0.000 1.239 169 L HN 0.481 nan 8.230 nan 0.000 0.406 170 W N 3.642 124.891 121.300 -0.085 0.000 2.216 170 W HA 0.508 5.169 4.660 0.000 0.000 0.326 170 W C -0.244 176.187 176.519 -0.146 0.000 1.319 170 W CA -0.038 57.254 57.345 -0.089 0.000 1.213 170 W CB 1.097 30.524 29.460 -0.055 0.000 1.171 170 W HN 0.084 nan 8.180 nan 0.000 0.557 171 V N 3.201 123.171 119.914 0.093 0.000 2.851 171 V HA 0.193 4.314 4.120 0.001 0.000 0.307 171 V C -1.012 175.099 176.094 0.028 0.000 1.129 171 V CA -1.051 61.225 62.300 -0.040 0.000 0.932 171 V CB 2.089 33.745 31.823 -0.280 0.000 1.024 171 V HN 0.409 nan 8.190 nan 0.000 0.426 172 D N 3.611 124.023 120.400 0.020 0.000 2.453 172 D HA 0.346 4.986 4.640 0.001 0.000 0.238 172 D C 1.041 177.329 176.300 -0.019 0.000 1.088 172 D CA -0.445 53.554 54.000 -0.001 0.000 0.854 172 D CB 1.717 42.513 40.800 -0.008 0.000 1.076 172 D HN 0.640 nan 8.370 nan 0.000 0.533 173 I N 0.865 121.402 120.570 -0.055 0.000 2.916 173 I HA -0.015 4.155 4.170 0.001 0.000 0.267 173 I C 1.406 177.484 176.117 -0.065 0.000 1.263 173 I CA 0.709 61.980 61.300 -0.047 0.000 1.471 173 I CB 0.044 37.984 38.000 -0.100 0.000 1.089 173 I HN 0.195 nan 8.210 nan 0.000 0.468 174 A N 0.638 123.398 122.820 -0.100 0.000 2.169 174 A HA 0.156 4.476 4.320 0.001 0.000 0.210 174 A C 2.071 179.625 177.584 -0.051 0.000 1.168 174 A CA 0.355 52.340 52.037 -0.086 0.000 0.813 174 A CB -0.051 18.880 19.000 -0.116 0.000 0.861 174 A HN 0.246 nan 8.150 nan 0.000 0.481 175 K N -0.841 119.533 120.400 -0.043 0.000 2.244 175 K HA 0.190 4.511 4.320 0.001 0.000 0.200 175 K C 0.566 177.204 176.600 0.062 0.000 1.052 175 K CA 1.144 57.407 56.287 -0.040 0.000 0.980 175 K CB 0.434 32.879 32.500 -0.092 0.000 0.838 175 K HN 0.464 nan 8.250 nan 0.000 0.481 176 V N -2.331 117.640 119.914 0.096 0.000 3.141 176 V HA 0.513 4.633 4.120 0.001 0.000 0.312 176 V C -1.117 175.112 176.094 0.226 0.000 1.157 176 V CA -1.314 61.081 62.300 0.159 0.000 1.041 176 V CB 1.565 33.477 31.823 0.147 0.000 1.071 176 V HN 0.060 nan 8.190 nan 0.000 0.441 177 Y N 2.642 123.008 120.300 0.109 0.000 2.304 177 Y HA 0.755 5.306 4.550 0.001 0.000 0.328 177 Y C -1.015 174.996 175.900 0.185 0.000 1.123 177 Y CA -1.910 56.255 58.100 0.109 0.000 1.218 177 Y CB 1.386 39.889 38.460 0.073 0.000 1.207 177 Y HN 0.797 nan 8.280 nan 0.000 0.495 178 F N 4.834 124.450 119.950 -0.556 0.000 2.623 178 F HA 0.406 4.933 4.527 0.001 0.000 0.323 178 F C -1.607 173.849 175.800 -0.573 0.000 1.158 178 F CA -0.555 57.111 58.000 -0.556 0.000 1.030 178 F CB 1.358 40.208 39.000 -0.249 0.000 1.280 178 F HN 0.385 nan 8.300 nan 0.000 0.474 179 S N 7.689 122.476 115.700 -1.522 0.000 2.498 179 S HA 0.470 4.940 4.470 0.001 0.000 0.324 179 S C -1.900 171.976 174.600 -1.207 0.000 1.071 179 S CA -1.651 55.941 58.200 -1.015 0.000 1.113 179 S CB 1.273 64.139 63.200 -0.556 0.000 0.976 179 S HN 0.550 nan 8.310 nan 0.000 0.462 180 P HA -0.014 nan 4.420 nan 0.000 0.226 180 P C 0.899 178.058 177.300 -0.235 0.000 1.153 180 P CA 0.433 63.252 63.100 -0.467 0.000 0.777 180 P CB 0.162 31.764 31.700 -0.164 0.000 0.794 181 R N -0.749 119.614 120.500 -0.228 0.000 2.237 181 R HA 0.013 4.354 4.340 0.001 0.000 0.219 181 R C 1.597 177.831 176.300 -0.109 0.000 1.080 181 R CA 0.527 56.553 56.100 -0.123 0.000 0.995 181 R CB -0.651 29.598 30.300 -0.086 0.000 0.875 181 R HN 0.137 nan 8.270 nan 0.000 0.462 182 L N -0.374 120.739 121.223 -0.183 0.000 2.612 182 L HA 0.144 4.484 4.340 0.001 0.000 0.230 182 L C 1.865 178.649 176.870 -0.143 0.000 1.140 182 L CA 0.582 55.338 54.840 -0.140 0.000 0.896 182 L CB -0.075 41.875 42.059 -0.181 0.000 1.065 182 L HN 0.159 nan 8.230 nan 0.000 0.447 183 G N -0.595 108.143 108.800 -0.104 0.000 2.418 183 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 183 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 183 G C 1.607 176.470 174.900 -0.061 0.000 1.158 183 G CA 0.697 45.760 45.100 -0.061 0.000 0.771 183 G HN 0.480 nan 8.290 nan 0.000 0.545 184 G N 0.640 109.416 108.800 -0.039 0.000 2.421 184 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 184 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 184 G C 1.637 176.535 174.900 -0.004 0.000 1.171 184 G CA 1.351 46.440 45.100 -0.018 0.000 0.775 184 G HN 0.476 nan 8.290 nan 0.000 0.543 185 E N 0.816 121.025 120.200 0.015 0.000 2.110 185 E HA -0.069 4.281 4.350 0.001 0.000 0.193 185 E C 2.555 179.161 176.600 0.010 0.000 0.988 185 E CA 0.993 57.442 56.400 0.082 0.000 0.804 185 E CB -0.287 29.529 29.700 0.193 0.000 0.745 185 E HN 0.433 nan 8.360 nan 0.000 0.458 186 R N -0.380 120.016 120.500 -0.174 0.000 2.115 186 R HA 0.039 4.380 4.340 0.001 0.000 0.230 186 R C 2.312 178.554 176.300 -0.097 0.000 1.111 186 R CA 1.140 57.041 56.100 -0.332 0.000 0.976 186 R CB -0.311 29.721 30.300 -0.447 0.000 0.870 186 R HN 0.230 nan 8.270 nan 0.000 0.445 187 A N 0.905 123.702 122.820 -0.039 0.000 1.969 187 A HA -0.145 4.175 4.320 0.001 0.000 0.218 187 A C 2.074 179.664 177.584 0.010 0.000 1.169 187 A CA 1.063 53.100 52.037 -0.000 0.000 0.635 187 A CB -0.374 18.617 19.000 -0.015 0.000 0.810 187 A HN 0.219 nan 8.150 nan 0.000 0.445 188 R N -0.361 120.147 120.500 0.013 0.000 2.073 188 R HA -0.009 4.331 4.340 0.001 0.000 0.234 188 R C 0.683 177.000 176.300 0.028 0.000 1.134 188 R CA 0.862 56.979 56.100 0.027 0.000 0.952 188 R CB -0.346 29.980 30.300 0.044 0.000 0.850 188 R HN 0.492 nan 8.270 nan 0.000 0.433 192 K N 1.446 121.879 120.400 0.053 0.000 2.400 192 K HA 0.139 4.460 4.320 0.001 0.000 0.194 192 K C 0.424 177.072 176.600 0.081 0.000 1.033 192 K CA 0.245 56.574 56.287 0.071 0.000 1.021 192 K CB 0.577 33.139 32.500 0.104 0.000 0.808 192 K HN -0.145 nan 8.250 nan 0.000 0.505 193 V N 2.331 122.290 119.914 0.075 0.000 2.521 193 V HA -0.002 4.118 4.120 0.001 0.000 0.286 193 V C 0.200 176.329 176.094 0.057 0.000 1.034 193 V CA 0.033 62.379 62.300 0.077 0.000 1.045 193 V CB 1.178 33.042 31.823 0.069 0.000 0.974 193 V HN 0.122 nan 8.190 nan 0.000 0.480 194 S N 4.539 120.273 115.700 0.057 0.000 2.617 194 S HA 0.441 4.912 4.470 0.001 0.000 0.283 194 S C 0.896 175.518 174.600 0.036 0.000 1.189 194 S CA -0.745 57.480 58.200 0.043 0.000 1.036 194 S CB 1.590 64.815 63.200 0.041 0.000 1.014 194 S HN 0.519 nan 8.310 nan 0.000 0.522 195 L N 2.184 123.424 121.223 0.028 0.000 2.129 195 L HA -0.103 4.238 4.340 0.001 0.000 0.212 195 L C 1.946 178.830 176.870 0.022 0.000 1.087 195 L CA 1.612 56.466 54.840 0.023 0.000 0.757 195 L CB -0.862 41.209 42.059 0.019 0.000 0.896 195 L HN 0.638 nan 8.230 nan 0.000 0.434 196 N N -1.301 117.414 118.700 0.025 0.000 2.336 196 N HA -0.033 4.708 4.740 0.001 0.000 0.189 196 N C -0.248 175.280 175.510 0.031 0.000 1.113 196 N CA -0.070 52.995 53.050 0.025 0.000 0.858 196 N CB 0.042 38.543 38.487 0.024 0.000 0.970 196 N HN 0.183 nan 8.380 nan 0.000 0.471 197 D N -0.217 120.205 120.400 0.038 0.000 2.399 197 D HA 0.056 4.697 4.640 0.001 0.000 0.241 197 D C -0.495 175.831 176.300 0.043 0.000 1.133 197 D CA 0.254 54.284 54.000 0.049 0.000 0.890 197 D CB 1.390 42.228 40.800 0.064 0.000 1.201 197 D HN -0.215 nan 8.370 nan 0.000 0.432 198 V N 2.587 122.536 119.914 0.059 0.000 2.407 198 V HA 0.226 4.347 4.120 0.001 0.000 0.291 198 V C -0.044 176.110 176.094 0.100 0.000 1.018 198 V CA -0.733 61.604 62.300 0.061 0.000 0.842 198 V CB 1.816 33.697 31.823 0.097 0.000 0.996 198 V HN 0.238 nan 8.190 nan 0.000 0.426 199 V N 5.811 125.777 119.914 0.087 0.000 2.472 199 V HA 0.504 4.624 4.120 0.001 0.000 0.290 199 V C -0.133 176.060 176.094 0.166 0.000 1.037 199 V CA -0.575 61.796 62.300 0.120 0.000 0.908 199 V CB 2.014 33.896 31.823 0.098 0.000 0.985 199 V HN 0.563 nan 8.190 nan 0.000 0.454 200 V N 3.766 123.776 119.914 0.160 0.000 2.350 200 V HA 0.381 4.501 4.120 0.001 0.000 0.285 200 V C -0.204 175.928 176.094 0.062 0.000 1.014 200 V CA -0.424 61.963 62.300 0.144 0.000 0.831 200 V CB 1.424 33.300 31.823 0.088 0.000 1.000 200 V HN 0.940 nan 8.190 nan 0.000 0.433 204 A N 0.853 123.718 122.820 0.074 0.000 2.119 204 A HA 0.446 4.767 4.320 0.001 0.000 0.216 204 A C 1.943 179.608 177.584 0.136 0.000 1.152 204 A CA 1.198 53.294 52.037 0.098 0.000 0.708 204 A CB -0.821 18.215 19.000 0.060 0.000 0.805 204 A HN 1.494 nan 8.150 nan 0.000 0.460 205 G N -0.743 108.142 108.800 0.142 0.000 2.634 205 G HA2 -0.340 3.620 3.960 0.001 0.000 0.309 205 G HA3 -0.340 3.620 3.960 0.001 0.000 0.309 205 G C 1.087 176.058 174.900 0.117 0.000 1.265 205 G CA 1.931 47.120 45.100 0.148 0.000 0.998 205 G HN 1.593 nan 8.290 nan 0.000 0.551 206 V N -1.182 118.802 119.914 0.118 0.000 3.620 206 V HA 0.544 4.664 4.120 0.001 0.000 0.286 206 V C 1.844 177.977 176.094 0.066 0.000 1.288 206 V CA 1.309 63.656 62.300 0.079 0.000 1.178 206 V CB -0.409 31.443 31.823 0.048 0.000 0.986 206 V HN 2.895 nan 8.190 nan 0.000 0.431 207 G N -0.211 108.641 108.800 0.086 0.000 2.134 207 G HA2 -0.154 3.807 3.960 0.001 0.000 0.209 207 G HA3 -0.154 3.807 3.960 0.001 0.000 0.209 207 G C -0.960 173.963 174.900 0.038 0.000 0.993 207 G CA -0.015 45.120 45.100 0.059 0.000 0.669 207 G HN 0.601 nan 8.290 nan 0.000 0.519 208 P HA -0.062 nan 4.420 nan 0.000 0.215 208 P C 1.636 178.877 177.300 -0.098 0.000 1.157 208 P CA 0.986 64.106 63.100 0.034 0.000 0.874 208 P CB -0.131 31.671 31.700 0.170 0.000 0.790 209 F N -0.568 119.364 119.950 -0.029 0.000 2.259 209 F HA -0.095 4.432 4.527 0.001 0.000 0.298 209 F C 2.439 178.195 175.800 -0.073 0.000 1.088 209 F CA 1.284 59.259 58.000 -0.041 0.000 1.358 209 F CB -1.017 37.971 39.000 -0.018 0.000 1.040 209 F HN -0.140 nan 8.300 nan 0.000 0.505 210 S N 0.341 116.105 115.700 0.107 0.000 2.356 210 S HA -0.139 4.332 4.470 0.001 0.000 0.223 210 S C 2.095 176.640 174.600 -0.092 0.000 1.032 210 S CA 1.053 59.264 58.200 0.018 0.000 1.005 210 S CB -0.280 62.930 63.200 0.017 0.000 0.867 210 S HN 0.155 nan 8.310 nan 0.000 0.449 211 I N 2.112 122.554 120.570 -0.213 0.000 2.252 211 I HA -0.108 4.063 4.170 0.001 0.000 0.245 211 I C 2.741 178.589 176.117 -0.448 0.000 1.102 211 I CA 1.138 62.215 61.300 -0.372 0.000 1.385 211 I CB -1.874 35.756 38.000 -0.616 0.000 1.064 211 I HN 0.220 nan 8.210 nan 0.000 0.414 212 A N 0.001 122.518 122.820 -0.505 0.000 1.978 212 A HA -0.230 4.091 4.320 0.001 0.000 0.220 212 A C 2.187 179.731 177.584 -0.068 0.000 1.170 212 A CA 1.654 53.544 52.037 -0.245 0.000 0.636 212 A CB -1.077 17.842 19.000 -0.135 0.000 0.810 212 A HN 0.555 nan 8.150 nan 0.000 0.448 213 C N 0.596 119.869 119.300 -0.045 0.000 2.454 213 C HA 0.127 4.587 4.460 0.001 0.000 0.321 213 C C 2.164 177.150 174.990 -0.007 0.000 1.299 213 C CA 0.092 59.116 59.018 0.009 0.000 1.683 213 C CB -1.802 25.968 27.740 0.049 0.000 1.772 213 C HN 0.761 nan 8.230 nan 0.000 0.596 214 K N 1.088 121.468 120.400 -0.033 0.000 2.442 214 K HA -0.191 4.129 4.320 0.001 0.000 0.200 214 K C 1.376 177.975 176.600 -0.002 0.000 1.045 214 K CA 1.240 57.512 56.287 -0.026 0.000 0.937 214 K CB -0.479 32.002 32.500 -0.032 0.000 0.757 214 K HN 0.598 nan 8.250 nan 0.000 0.474 215 N N 0.837 119.543 118.700 0.011 0.000 2.459 215 N HA -0.013 4.727 4.740 0.001 0.000 0.181 215 N C 0.298 175.818 175.510 0.017 0.000 1.046 215 N CA 0.127 53.188 53.050 0.018 0.000 0.904 215 N CB 0.120 38.623 38.487 0.027 0.000 0.964 215 N HN 0.332 nan 8.380 nan 0.000 0.444 216 A N 1.371 124.200 122.820 0.015 0.000 2.346 216 A HA 0.066 4.386 4.320 0.001 0.000 0.252 216 A C 1.200 178.783 177.584 -0.001 0.000 1.089 216 A CA -0.234 51.812 52.037 0.014 0.000 0.797 216 A CB 0.420 19.431 19.000 0.019 0.000 1.047 216 A HN 0.372 nan 8.150 nan 0.000 0.494 217 K N -0.433 119.966 120.400 -0.003 0.000 2.314 217 K HA 0.162 4.482 4.320 0.001 0.000 0.198 217 K C 0.412 176.989 176.600 -0.040 0.000 1.045 217 K CA 1.023 57.303 56.287 -0.012 0.000 0.988 217 K CB 0.116 32.614 32.500 -0.003 0.000 0.783 217 K HN 0.456 nan 8.250 nan 0.000 0.484 218 K N 0.570 120.931 120.400 -0.065 0.000 2.542 218 K HA 0.326 4.646 4.320 0.001 0.000 0.259 218 K C -1.819 174.672 176.600 -0.182 0.000 0.932 218 K CA -0.820 55.376 56.287 -0.152 0.000 0.820 218 K CB 1.657 34.038 32.500 -0.198 0.000 1.345 218 K HN -0.027 nan 8.250 nan 0.000 0.432 219 I N 3.647 124.066 120.570 -0.251 0.000 2.569 219 I HA 0.292 4.462 4.170 0.001 0.000 0.290 219 I C -1.240 174.710 176.117 -0.278 0.000 1.088 219 I CA -0.777 60.415 61.300 -0.181 0.000 1.047 219 I CB 1.328 39.285 38.000 -0.072 0.000 1.237 219 I HN 0.584 nan 8.210 nan 0.000 0.421 220 Y N 3.947 124.246 120.300 -0.001 0.000 2.369 220 Y HA 0.647 5.198 4.550 0.001 0.000 0.337 220 Y C 0.574 176.460 175.900 -0.024 0.000 0.961 220 Y CA -0.760 57.332 58.100 -0.014 0.000 1.186 220 Y CB 1.730 40.179 38.460 -0.019 0.000 1.139 220 Y HN 0.637 nan 8.280 nan 0.000 0.494 221 A N 5.838 128.720 122.820 0.103 0.000 2.256 221 A HA 0.744 5.065 4.320 0.001 0.000 0.317 221 A C -0.667 176.938 177.584 0.035 0.000 1.318 221 A CA -0.521 51.547 52.037 0.051 0.000 0.894 221 A CB -0.112 18.907 19.000 0.032 0.000 1.165 221 A HN 0.783 nan 8.150 nan 0.000 0.525 222 I N 2.171 122.737 120.570 -0.007 0.000 2.441 222 I HA 0.487 4.657 4.170 0.001 0.000 0.295 222 I C -0.498 175.598 176.117 -0.035 0.000 0.994 222 I CA -0.326 60.952 61.300 -0.036 0.000 1.144 222 I CB 1.957 39.898 38.000 -0.098 0.000 1.314 222 I HN 0.624 nan 8.210 nan 0.000 0.445 223 D N 4.480 124.877 120.400 -0.004 0.000 2.717 223 D HA 0.247 4.887 4.640 0.001 0.000 0.223 223 D C -0.185 176.133 176.300 0.031 0.000 1.240 223 D CA -0.458 53.562 54.000 0.034 0.000 0.801 223 D CB 2.726 43.563 40.800 0.061 0.000 1.556 223 D HN 0.532 nan 8.370 nan 0.000 0.462 224 I N 1.853 122.455 120.570 0.053 0.000 3.419 224 I HA 0.018 4.188 4.170 0.001 0.000 0.286 224 I C 0.303 176.436 176.117 0.027 0.000 1.268 224 I CA 0.159 61.484 61.300 0.041 0.000 1.414 224 I CB 0.119 38.157 38.000 0.063 0.000 1.074 224 I HN 0.139 nan 8.210 nan 0.000 0.457 225 N N 1.841 120.564 118.700 0.040 0.000 2.426 225 N HA 0.162 4.902 4.740 0.001 0.000 0.257 225 N C -1.743 173.750 175.510 -0.029 0.000 1.002 225 N CA -2.334 50.733 53.050 0.029 0.000 0.942 225 N CB 1.328 39.871 38.487 0.093 0.000 1.112 225 N HN 0.030 nan 8.380 nan 0.000 0.499 226 P HA -0.131 nan 4.420 nan 0.000 0.220 226 P C 0.660 177.823 177.300 -0.227 0.000 1.148 226 P CA 1.299 64.269 63.100 -0.218 0.000 0.803 226 P CB 0.255 31.769 31.700 -0.311 0.000 0.782 227 H N 0.151 119.229 119.070 0.013 0.000 2.395 227 H HA 0.121 4.678 4.556 0.001 0.000 0.299 227 H C 2.188 177.524 175.328 0.013 0.000 1.070 227 H CA 1.293 57.345 56.048 0.005 0.000 1.356 227 H CB -0.830 28.938 29.762 0.009 0.000 1.401 227 H HN 0.127 nan 8.280 nan 0.000 0.524 228 A N 1.904 124.799 122.820 0.125 0.000 1.883 228 A HA -0.128 4.193 4.320 0.001 0.000 0.217 228 A C 2.420 180.037 177.584 0.056 0.000 1.186 228 A CA 1.234 53.329 52.037 0.097 0.000 0.624 228 A CB -0.536 18.525 19.000 0.102 0.000 0.822 228 A HN 0.183 nan 8.150 nan 0.000 0.444 229 I N 0.060 120.645 120.570 0.025 0.000 2.361 229 I HA -0.198 3.972 4.170 0.001 0.000 0.251 229 I C 2.254 178.369 176.117 -0.002 0.000 1.133 229 I CA 1.451 62.755 61.300 0.007 0.000 1.413 229 I CB -1.445 36.547 38.000 -0.013 0.000 1.073 229 I HN 0.492 nan 8.210 nan 0.000 0.424 230 E N 0.673 120.871 120.200 -0.004 0.000 2.072 230 E HA -0.157 4.193 4.350 0.001 0.000 0.191 230 E C 2.404 178.989 176.600 -0.024 0.000 0.985 230 E CA 0.898 57.288 56.400 -0.018 0.000 0.801 230 E CB -0.037 29.660 29.700 -0.006 0.000 0.750 230 E HN 0.420 nan 8.360 nan 0.000 0.452 231 L N 0.586 121.813 121.223 0.007 0.000 2.093 231 L HA -0.162 4.178 4.340 0.001 0.000 0.208 231 L C 2.513 179.405 176.870 0.037 0.000 1.085 231 L CA 0.281 55.132 54.840 0.019 0.000 0.755 231 L CB -0.367 41.728 42.059 0.059 0.000 0.904 231 L HN 0.198 nan 8.230 nan 0.000 0.435 232 L N 0.337 121.580 121.223 0.033 0.000 1.990 232 L HA -0.263 4.078 4.340 0.001 0.000 0.213 232 L C 2.489 179.366 176.870 0.013 0.000 1.072 232 L CA 1.941 56.798 54.840 0.028 0.000 0.755 232 L CB -0.562 41.511 42.059 0.024 0.000 0.889 232 L HN 0.106 nan 8.230 nan 0.000 0.432 233 K N -0.536 119.860 120.400 -0.006 0.000 2.057 233 K HA -0.195 4.126 4.320 0.001 0.000 0.207 233 K C 2.189 178.777 176.600 -0.020 0.000 1.049 233 K CA 1.786 58.060 56.287 -0.022 0.000 0.931 233 K CB -0.236 32.244 32.500 -0.034 0.000 0.714 233 K HN 0.331 nan 8.250 nan 0.000 0.440 234 K N 0.564 120.944 120.400 -0.034 0.000 2.103 234 K HA -0.103 4.217 4.320 0.001 0.000 0.207 234 K C 1.782 178.448 176.600 0.110 0.000 1.048 234 K CA 1.198 57.460 56.287 -0.041 0.000 0.930 234 K CB -0.045 32.316 32.500 -0.231 0.000 0.716 234 K HN 0.137 nan 8.250 nan 0.000 0.444 235 N N 0.902 119.680 118.700 0.130 0.000 2.300 235 N HA -0.046 4.694 4.740 0.001 0.000 0.179 235 N C 1.803 177.347 175.510 0.058 0.000 1.016 235 N CA 0.833 53.969 53.050 0.143 0.000 0.876 235 N CB -0.071 38.481 38.487 0.108 0.000 0.979 235 N HN 0.174 nan 8.380 nan 0.000 0.432 236 I N 1.283 121.863 120.570 0.017 0.000 2.226 236 I HA -0.257 3.913 4.170 0.001 0.000 0.245 236 I C 2.032 178.137 176.117 -0.020 0.000 1.100 236 I CA 1.212 62.499 61.300 -0.021 0.000 1.374 236 I CB -0.101 37.873 38.000 -0.044 0.000 1.057 236 I HN 0.087 nan 8.210 nan 0.000 0.413 237 K N 0.362 120.761 120.400 -0.002 0.000 2.031 237 K HA -0.156 4.165 4.320 0.001 0.000 0.205 237 K C 2.095 178.717 176.600 0.038 0.000 1.049 237 K CA 1.053 57.341 56.287 0.002 0.000 0.939 237 K CB -0.331 32.170 32.500 0.003 0.000 0.717 237 K HN 0.084 nan 8.250 nan 0.000 0.438 238 L N 2.084 123.361 121.223 0.089 0.000 2.081 238 L HA -0.185 4.155 4.340 0.001 0.000 0.212 238 L C 1.132 178.038 176.870 0.060 0.000 1.080 238 L CA 1.786 56.692 54.840 0.109 0.000 0.754 238 L CB -0.335 41.836 42.059 0.186 0.000 0.893 238 L HN 0.207 nan 8.230 nan 0.000 0.433 239 N N 0.306 119.031 118.700 0.042 0.000 2.322 239 N HA -0.004 4.737 4.740 0.001 0.000 0.194 239 N C -0.382 175.135 175.510 0.011 0.000 1.126 239 N CA 0.095 53.160 53.050 0.025 0.000 0.845 239 N CB 0.234 38.727 38.487 0.010 0.000 0.976 239 N HN 0.290 nan 8.380 nan 0.000 0.475 240 K N 0.620 121.024 120.400 0.007 0.000 3.244 240 K HA -0.159 4.161 4.320 0.001 0.000 0.270 240 K C -0.116 176.472 176.600 -0.020 0.000 1.016 240 K CA 0.463 56.749 56.287 -0.002 0.000 0.754 240 K CB -1.827 30.684 32.500 0.018 0.000 1.326 240 K HN 0.328 nan 8.250 nan 0.000 0.465 241 L N 0.086 121.278 121.223 -0.052 0.000 3.202 241 L HA 0.087 4.427 4.340 0.001 0.000 0.278 241 L C 1.093 177.885 176.870 -0.131 0.000 1.268 241 L CA -0.323 54.477 54.840 -0.067 0.000 1.034 241 L CB 0.411 42.436 42.059 -0.057 0.000 1.407 241 L HN 0.083 nan 8.230 nan 0.000 0.581 242 E N -0.899 119.161 120.200 -0.234 0.000 2.265 242 E HA -0.126 4.225 4.350 0.001 0.000 0.196 242 E C 0.983 177.258 176.600 -0.542 0.000 0.996 242 E CA 1.000 57.162 56.400 -0.396 0.000 0.832 242 E CB -0.050 29.337 29.700 -0.521 0.000 0.756 242 E HN 0.431 nan 8.360 nan 0.000 0.491 243 H N -0.906 118.150 119.070 -0.023 0.000 2.487 243 H HA 0.363 4.920 4.556 0.001 0.000 0.290 243 H C 0.893 176.195 175.328 -0.043 0.000 1.081 243 H CA 0.189 56.219 56.048 -0.029 0.000 1.116 243 H CB 0.622 30.373 29.762 -0.020 0.000 1.560 243 H HN 0.008 nan 8.280 nan 0.000 0.548 244 K N 0.199 120.579 120.400 -0.033 0.000 2.494 244 K HA 0.292 4.612 4.320 0.001 0.000 0.201 244 K C 0.153 176.690 176.600 -0.105 0.000 1.338 244 K CA 0.250 56.506 56.287 -0.052 0.000 0.935 244 K CB 1.062 33.538 32.500 -0.041 0.000 1.514 244 K HN -0.022 nan 8.250 nan 0.000 0.490 245 I N 2.719 123.228 120.570 -0.103 0.000 2.331 245 I HA 0.303 4.474 4.170 0.001 0.000 0.292 245 I C -0.603 175.455 176.117 -0.097 0.000 0.998 245 I CA -0.565 60.671 61.300 -0.107 0.000 1.267 245 I CB 1.504 39.459 38.000 -0.075 0.000 1.386 245 I HN 0.069 nan 8.210 nan 0.000 0.476 246 I N 8.841 129.346 120.570 -0.108 0.000 2.307 246 I HA 0.279 4.450 4.170 0.001 0.000 0.289 246 I C -2.112 174.021 176.117 0.028 0.000 1.021 246 I CA -1.915 59.364 61.300 -0.035 0.000 1.224 246 I CB 1.205 39.196 38.000 -0.014 0.000 1.376 246 I HN 0.299 nan 8.210 nan 0.000 0.470 247 P HA 0.300 nan 4.420 nan 0.000 0.280 247 P C -0.755 176.565 177.300 0.034 0.000 1.244 247 P CA 0.020 63.132 63.100 0.021 0.000 0.784 247 P CB 1.258 32.959 31.700 0.001 0.000 0.913 248 I N 3.804 124.394 120.570 0.033 0.000 2.497 248 I HA 0.188 4.359 4.170 0.001 0.000 0.284 248 I C -0.173 175.947 176.117 0.005 0.000 1.060 248 I CA -1.103 60.211 61.300 0.023 0.000 1.071 248 I CB 2.099 40.117 38.000 0.031 0.000 1.216 248 I HN 0.158 nan 8.210 nan 0.000 0.442 249 L N 6.901 128.123 121.223 -0.002 0.000 2.295 249 L HA 0.628 4.968 4.340 0.001 0.000 0.288 249 L C -0.000 176.865 176.870 -0.008 0.000 1.079 249 L CA 0.893 55.728 54.840 -0.009 0.000 0.830 249 L CB 0.392 42.439 42.059 -0.020 0.000 1.200 249 L HN 0.740 nan 8.230 nan 0.000 0.438 250 S N 3.229 118.927 115.700 -0.004 0.000 2.688 250 S HA 0.204 4.674 4.470 0.001 0.000 0.269 250 S C -1.812 172.795 174.600 0.012 0.000 1.060 250 S CA -0.879 57.321 58.200 0.000 0.000 0.844 250 S CB 0.512 63.708 63.200 -0.008 0.000 1.095 250 S HN 0.738 nan 8.310 nan 0.000 0.466 251 D N 1.840 122.256 120.400 0.028 0.000 2.351 251 D HA 0.165 4.805 4.640 0.001 0.000 0.251 251 D C 1.393 177.720 176.300 0.044 0.000 1.137 251 D CA 0.079 54.117 54.000 0.063 0.000 0.879 251 D CB 1.612 42.462 40.800 0.083 0.000 1.181 251 D HN 0.389 nan 8.370 nan 0.000 0.448 252 V N 5.499 125.429 119.914 0.026 0.000 2.688 252 V HA -0.222 3.898 4.120 0.001 0.000 0.256 252 V C 2.298 178.414 176.094 0.036 0.000 1.084 252 V CA 1.787 64.059 62.300 -0.047 0.000 1.103 252 V CB -0.340 31.334 31.823 -0.248 0.000 0.688 252 V HN 0.557 nan 8.190 nan 0.000 0.480 253 R N -0.200 120.385 120.500 0.142 0.000 2.152 253 R HA -0.116 4.224 4.340 0.001 0.000 0.232 253 R C 1.898 178.226 176.300 0.046 0.000 1.117 253 R CA 1.711 57.886 56.100 0.125 0.000 0.981 253 R CB -0.122 30.263 30.300 0.140 0.000 0.870 253 R HN 0.658 nan 8.270 nan 0.000 0.451 254 E N -0.128 120.089 120.200 0.028 0.000 2.479 254 E HA 0.048 4.398 4.350 0.001 0.000 0.193 254 E C -0.370 176.218 176.600 -0.019 0.000 1.049 254 E CA -0.069 56.333 56.400 0.003 0.000 0.870 254 E CB 0.698 30.401 29.700 0.005 0.000 0.944 254 E HN -0.012 nan 8.360 nan 0.000 0.492 255 V N 2.014 121.907 119.914 -0.034 0.000 2.509 255 V HA 0.091 4.212 4.120 0.001 0.000 0.284 255 V C -0.200 175.842 176.094 -0.087 0.000 1.047 255 V CA -0.523 61.736 62.300 -0.068 0.000 0.952 255 V CB 1.432 33.200 31.823 -0.093 0.000 0.988 255 V HN 0.016 nan 8.190 nan 0.000 0.469 256 D N 4.224 124.561 120.400 -0.104 0.000 2.477 256 D HA 0.513 5.153 4.640 0.001 0.000 0.239 256 D C -0.548 175.644 176.300 -0.181 0.000 1.102 256 D CA -0.045 53.889 54.000 -0.109 0.000 0.901 256 D CB 1.118 41.874 40.800 -0.072 0.000 1.026 256 D HN 0.441 nan 8.370 nan 0.000 0.515 257 V N 0.208 119.980 119.914 -0.237 0.000 3.160 257 V HA 0.790 4.910 4.120 0.001 0.000 0.310 257 V C -0.775 175.186 176.094 -0.222 0.000 1.181 257 V CA -0.996 61.073 62.300 -0.386 0.000 1.047 257 V CB 2.193 33.487 31.823 -0.882 0.000 1.068 257 V HN 0.108 nan 8.190 nan 0.000 0.441 258 K N -0.170 120.132 120.400 -0.162 0.000 2.426 258 K HA 0.941 5.261 4.320 0.001 0.000 0.251 258 K C -0.230 176.409 176.600 0.064 0.000 0.941 258 K CA 0.388 56.658 56.287 -0.029 0.000 0.808 258 K CB 2.080 34.580 32.500 0.000 0.000 1.265 258 K HN 1.495 nan 8.250 nan 0.000 0.432 259 G N 0.667 109.510 108.800 0.073 0.000 2.623 259 G HA2 0.199 4.160 3.960 0.001 0.000 0.290 259 G HA3 0.199 4.160 3.960 0.001 0.000 0.290 259 G C -0.689 174.260 174.900 0.082 0.000 1.437 259 G CA -0.711 44.456 45.100 0.112 0.000 0.798 259 G HN 0.571 nan 8.290 nan 0.000 0.488 260 N N -0.789 117.961 118.700 0.084 0.000 2.254 260 N HA 0.056 4.796 4.740 0.001 0.000 0.190 260 N C 0.514 176.068 175.510 0.073 0.000 1.107 260 N CA -0.104 52.987 53.050 0.068 0.000 0.869 260 N CB 0.987 39.509 38.487 0.059 0.000 0.983 260 N HN 0.512 nan 8.380 nan 0.000 0.487 261 R N 0.697 121.256 120.500 0.099 0.000 2.483 261 R HA 0.483 4.823 4.340 0.001 0.000 0.303 261 R C -1.893 174.497 176.300 0.151 0.000 0.987 261 R CA -0.436 55.740 56.100 0.127 0.000 0.881 261 R CB 1.530 31.936 30.300 0.175 0.000 1.177 261 R HN -0.135 nan 8.270 nan 0.000 0.451 262 V N 6.581 126.582 119.914 0.145 0.000 2.487 262 V HA 0.476 4.597 4.120 0.001 0.000 0.298 262 V C 0.203 176.428 176.094 0.218 0.000 1.028 262 V CA -0.621 61.769 62.300 0.149 0.000 0.860 262 V CB 1.709 33.603 31.823 0.118 0.000 0.991 262 V HN 0.691 nan 8.190 nan 0.000 0.427 266 L N 2.565 123.672 121.223 -0.193 0.000 2.448 266 L HA 0.525 4.865 4.340 0.001 0.000 0.257 266 L C -2.142 174.609 176.870 -0.198 0.000 1.504 266 L CA -1.293 53.334 54.840 -0.355 0.000 0.852 266 L CB 1.312 42.733 42.059 -1.063 0.000 1.051 266 L HN 0.061 nan 8.230 nan 0.000 0.518 267 P HA -0.264 nan 4.420 nan 0.000 0.217 267 P C 1.165 178.343 177.300 -0.205 0.000 1.162 267 P CA 1.589 64.613 63.100 -0.128 0.000 0.901 267 P CB 0.256 31.904 31.700 -0.087 0.000 0.793 268 K N -2.065 118.147 120.400 -0.314 0.000 2.217 268 K HA -0.043 4.278 4.320 0.001 0.000 0.202 268 K C 0.750 176.947 176.600 -0.671 0.000 1.051 268 K CA 1.096 57.032 56.287 -0.585 0.000 0.952 268 K CB -0.091 31.904 32.500 -0.842 0.000 0.736 268 K HN 0.107 nan 8.250 nan 0.000 0.453 269 F N -1.362 118.591 119.950 0.005 0.000 2.798 269 F HA 0.350 4.878 4.527 0.001 0.000 0.328 269 F C 1.438 177.205 175.800 -0.055 0.000 1.098 269 F CA -0.230 57.727 58.000 -0.072 0.000 1.172 269 F CB 0.220 39.205 39.000 -0.025 0.000 1.072 269 F HN -0.080 nan 8.300 nan 0.000 0.555 270 A N 0.949 123.854 122.820 0.141 0.000 1.917 270 A HA -0.274 4.047 4.320 0.001 0.000 0.219 270 A C 2.248 180.128 177.584 0.494 0.000 1.182 270 A CA 2.365 54.562 52.037 0.268 0.000 0.633 270 A CB -1.274 17.769 19.000 0.071 0.000 0.819 270 A HN 0.610 nan 8.150 nan 0.000 0.448 271 H N -0.255 119.087 119.070 0.453 0.000 2.460 271 H HA -0.101 4.455 4.556 0.001 0.000 0.297 271 H C 1.139 176.607 175.328 0.233 0.000 1.103 271 H CA 1.594 57.877 56.048 0.392 0.000 1.292 271 H CB -0.452 29.478 29.762 0.280 0.000 1.376 271 H HN 0.534 nan 8.280 nan 0.000 0.531 272 K N -0.197 120.079 120.400 -0.206 0.000 2.487 272 K HA 0.072 4.392 4.320 0.001 0.000 0.192 272 K C 0.307 176.755 176.600 -0.254 0.000 1.027 272 K CA 0.220 56.360 56.287 -0.244 0.000 1.054 272 K CB 0.274 32.531 32.500 -0.405 0.000 0.824 272 K HN 0.259 nan 8.250 nan 0.000 0.510 273 F N -0.226 119.768 119.950 0.074 0.000 2.688 273 F HA 0.248 4.775 4.527 0.001 0.000 0.310 273 F C 1.415 177.278 175.800 0.106 0.000 1.098 273 F CA -0.385 57.695 58.000 0.134 0.000 1.228 273 F CB 0.084 39.268 39.000 0.306 0.000 1.042 273 F HN -0.129 nan 8.300 nan 0.000 0.557 274 I N 0.070 120.743 120.570 0.172 0.000 2.264 274 I HA -0.284 3.887 4.170 0.001 0.000 0.248 274 I C 1.789 177.864 176.117 -0.070 0.000 1.111 274 I CA 1.282 62.566 61.300 -0.027 0.000 1.382 274 I CB -0.272 37.517 38.000 -0.352 0.000 1.060 274 I HN 0.091 nan 8.210 nan 0.000 0.418 275 D N 1.066 121.431 120.400 -0.059 0.000 2.117 275 D HA -0.199 4.441 4.640 0.001 0.000 0.197 275 D C 2.076 178.371 176.300 -0.009 0.000 0.987 275 D CA 1.262 55.225 54.000 -0.061 0.000 0.829 275 D CB -0.182 40.579 40.800 -0.065 0.000 0.961 275 D HN 0.165 nan 8.370 nan 0.000 0.460 276 K N 1.443 121.872 120.400 0.048 0.000 2.057 276 K HA -0.055 4.265 4.320 0.001 0.000 0.207 276 K C 1.888 178.529 176.600 0.068 0.000 1.049 276 K CA 1.528 57.859 56.287 0.074 0.000 0.931 276 K CB -0.562 32.036 32.500 0.163 0.000 0.714 276 K HN 0.008 nan 8.250 nan 0.000 0.440 277 A N 0.723 123.607 122.820 0.106 0.000 1.908 277 A HA -0.127 4.193 4.320 0.001 0.000 0.218 277 A C 2.219 179.839 177.584 0.061 0.000 1.181 277 A CA 1.778 53.877 52.037 0.103 0.000 0.627 277 A CB -0.790 18.321 19.000 0.186 0.000 0.818 277 A HN 0.344 nan 8.150 nan 0.000 0.445 278 L N -0.887 120.348 121.223 0.020 0.000 2.275 278 L HA -0.163 4.178 4.340 0.001 0.000 0.215 278 L C 2.111 178.982 176.870 0.001 0.000 1.119 278 L CA 1.408 56.248 54.840 -0.000 0.000 0.790 278 L CB -0.433 41.593 42.059 -0.056 0.000 0.919 278 L HN 0.366 nan 8.230 nan 0.000 0.443 279 D N 0.092 120.492 120.400 -0.000 0.000 2.194 279 D HA -0.079 4.561 4.640 0.001 0.000 0.204 279 D C 2.179 178.477 176.300 -0.004 0.000 0.964 279 D CA 0.850 54.847 54.000 -0.006 0.000 0.846 279 D CB 0.216 41.010 40.800 -0.009 0.000 0.962 279 D HN 0.225 nan 8.370 nan 0.000 0.490 280 I N -0.362 120.210 120.570 0.002 0.000 2.333 280 I HA -0.054 4.116 4.170 0.001 0.000 0.246 280 I C 1.005 177.130 176.117 0.014 0.000 1.106 280 I CA 0.089 61.386 61.300 -0.006 0.000 1.411 280 I CB 0.065 38.059 38.000 -0.011 0.000 1.082 280 I HN -0.142 nan 8.210 nan 0.000 0.420 281 V N 2.719 122.652 119.914 0.032 0.000 2.655 281 V HA -0.038 4.082 4.120 0.001 0.000 0.300 281 V C 0.279 176.393 176.094 0.033 0.000 1.044 281 V CA 0.050 62.376 62.300 0.043 0.000 1.095 281 V CB 0.552 32.412 31.823 0.061 0.000 0.952 281 V HN 0.249 nan 8.190 nan 0.000 0.485 282 E N 4.963 125.185 120.200 0.036 0.000 2.313 282 E HA 0.292 4.642 4.350 0.001 0.000 0.272 282 E C -0.391 176.227 176.600 0.029 0.000 1.038 282 E CA -0.528 55.890 56.400 0.030 0.000 0.863 282 E CB 1.066 30.787 29.700 0.033 0.000 1.060 282 E HN 0.672 nan 8.360 nan 0.000 0.402 283 E N 0.361 120.575 120.200 0.023 0.000 2.442 283 E HA 0.073 4.424 4.350 0.001 0.000 0.262 283 E C 0.748 177.363 176.600 0.025 0.000 1.004 283 E CA 0.685 57.099 56.400 0.023 0.000 0.928 283 E CB 0.455 30.165 29.700 0.017 0.000 0.937 283 E HN 0.870 nan 8.360 nan 0.000 0.446 284 G N 2.204 111.020 108.800 0.026 0.000 2.176 284 G HA2 -0.249 3.711 3.960 0.001 0.000 0.253 284 G HA3 -0.249 3.711 3.960 0.001 0.000 0.253 284 G C 0.553 175.468 174.900 0.026 0.000 0.979 284 G CA -0.104 45.011 45.100 0.024 0.000 0.641 284 G HN 0.802 nan 8.290 nan 0.000 0.530 285 G N -1.267 107.551 108.800 0.031 0.000 2.543 285 G HA2 0.676 4.636 3.960 0.001 0.000 0.290 285 G HA3 0.676 4.636 3.960 0.001 0.000 0.290 285 G C -0.403 174.509 174.900 0.020 0.000 1.310 285 G CA 0.111 45.230 45.100 0.031 0.000 1.025 285 G HN 0.999 nan 8.290 nan 0.000 0.502 286 V N 0.058 119.971 119.914 -0.001 0.000 2.735 286 V HA 0.471 4.591 4.120 0.001 0.000 0.310 286 V C -0.374 175.663 176.094 -0.094 0.000 1.061 286 V CA -0.539 61.719 62.300 -0.071 0.000 0.913 286 V CB 1.853 33.578 31.823 -0.165 0.000 1.005 286 V HN 0.541 nan 8.190 nan 0.000 0.428 287 I N 3.670 124.195 120.570 -0.075 0.000 2.389 287 I HA 0.415 4.585 4.170 0.001 0.000 0.288 287 I C -0.700 175.380 176.117 -0.061 0.000 0.999 287 I CA -0.592 60.724 61.300 0.027 0.000 1.129 287 I CB 1.419 39.556 38.000 0.228 0.000 1.288 287 I HN 0.591 nan 8.210 nan 0.000 0.444 288 H N 6.664 125.842 119.070 0.180 0.000 2.741 288 H HA 0.175 4.731 4.556 0.001 0.000 0.282 288 H C -1.095 174.334 175.328 0.168 0.000 1.122 288 H CA -0.238 55.876 56.048 0.110 0.000 1.293 288 H CB 0.712 30.577 29.762 0.171 0.000 1.415 288 H HN 0.496 nan 8.280 nan 0.000 0.472 289 Y N 3.628 123.937 120.300 0.015 0.000 2.323 289 Y HA 0.245 4.795 4.550 0.001 0.000 0.331 289 Y C -1.135 174.650 175.900 -0.191 0.000 1.092 289 Y CA -0.716 57.445 58.100 0.101 0.000 1.150 289 Y CB 0.692 39.291 38.460 0.233 0.000 1.200 289 Y HN 0.402 nan 8.280 nan 0.000 0.472 290 Y N 3.621 123.740 120.300 -0.300 0.000 2.376 290 Y HA 0.561 5.111 4.550 0.001 0.000 0.340 290 Y C 0.222 175.798 175.900 -0.540 0.000 0.965 290 Y CA -0.595 57.340 58.100 -0.274 0.000 1.078 290 Y CB 2.350 40.736 38.460 -0.123 0.000 1.193 290 Y HN 0.635 nan 8.280 nan 0.000 0.452 291 T N 3.237 117.650 114.554 -0.235 0.000 2.762 291 T HA 0.658 5.008 4.350 0.001 0.000 0.301 291 T C -1.500 173.131 174.700 -0.115 0.000 1.299 291 T CA -0.563 61.412 62.100 -0.208 0.000 1.005 291 T CB 0.926 69.717 68.868 -0.128 0.000 1.377 291 T HN 0.460 nan 8.240 nan 0.000 0.504 292 I N 1.507 121.980 120.570 -0.162 0.000 2.412 292 I HA 0.747 4.917 4.170 0.001 0.000 0.296 292 I C 0.642 176.672 176.117 -0.144 0.000 0.987 292 I CA -0.477 60.689 61.300 -0.223 0.000 1.180 292 I CB 1.878 39.600 38.000 -0.462 0.000 1.340 292 I HN 0.816 nan 8.210 nan 0.000 0.455 293 G N 3.842 112.585 108.800 -0.094 0.000 2.523 293 G HA2 0.240 4.200 3.960 0.001 0.000 0.291 293 G HA3 0.240 4.200 3.960 0.001 0.000 0.291 293 G C -0.331 174.583 174.900 0.023 0.000 1.450 293 G CA -0.660 44.410 45.100 -0.051 0.000 0.790 293 G HN 0.684 nan 8.290 nan 0.000 0.496 294 K N -1.180 119.238 120.400 0.030 0.000 2.400 294 K HA 0.324 4.645 4.320 0.001 0.000 0.194 294 K C 0.257 176.917 176.600 0.099 0.000 1.033 294 K CA 1.231 57.585 56.287 0.111 0.000 1.021 294 K CB 0.098 32.634 32.500 0.060 0.000 0.808 294 K HN 0.641 nan 8.250 nan 0.000 0.505 295 D N -2.158 118.217 120.400 -0.041 0.000 2.879 295 D HA 0.093 4.733 4.640 0.001 0.000 0.346 295 D C -0.166 175.997 176.300 -0.228 0.000 1.390 295 D CA -0.840 53.040 54.000 -0.199 0.000 0.838 295 D CB -0.317 40.466 40.800 -0.028 0.000 1.416 295 D HN -0.154 nan 8.370 nan 0.000 0.493 296 F N 0.157 120.134 119.950 0.045 0.000 2.615 296 F HA 0.132 4.659 4.527 0.001 0.000 0.297 296 F C 1.622 177.474 175.800 0.087 0.000 1.124 296 F CA 0.156 58.190 58.000 0.058 0.000 1.451 296 F CB -0.379 38.629 39.000 0.012 0.000 1.103 296 F HN 0.219 nan 8.300 nan 0.000 0.569 297 D N 0.860 121.396 120.400 0.227 0.000 2.106 297 D HA -0.235 4.405 4.640 0.001 0.000 0.191 297 D C 2.188 178.581 176.300 0.155 0.000 0.997 297 D CA 1.486 55.586 54.000 0.166 0.000 0.834 297 D CB -0.342 40.526 40.800 0.114 0.000 0.956 297 D HN 0.089 nan 8.370 nan 0.000 0.448 298 K N 1.006 121.485 120.400 0.131 0.000 2.044 298 K HA -0.118 4.202 4.320 0.001 0.000 0.210 298 K C 1.864 178.566 176.600 0.171 0.000 1.049 298 K CA 1.845 58.202 56.287 0.116 0.000 0.927 298 K CB -0.623 31.924 32.500 0.079 0.000 0.713 298 K HN 0.061 nan 8.250 nan 0.000 0.443 299 A N 0.645 123.622 122.820 0.262 0.000 1.902 299 A HA -0.094 4.226 4.320 0.001 0.000 0.217 299 A C 2.309 180.107 177.584 0.355 0.000 1.181 299 A CA 1.751 54.014 52.037 0.377 0.000 0.623 299 A CB -0.678 18.667 19.000 0.575 0.000 0.818 299 A HN 0.380 nan 8.150 nan 0.000 0.443 300 I N -0.525 120.258 120.570 0.355 0.000 2.163 300 I HA -0.290 3.880 4.170 0.001 0.000 0.243 300 I C 2.591 178.821 176.117 0.188 0.000 1.085 300 I CA 1.978 63.475 61.300 0.328 0.000 1.347 300 I CB -0.302 37.849 38.000 0.252 0.000 1.044 300 I HN 0.408 nan 8.210 nan 0.000 0.408 301 K N 1.341 121.825 120.400 0.140 0.000 2.057 301 K HA -0.204 4.116 4.320 0.001 0.000 0.207 301 K C 2.269 178.890 176.600 0.035 0.000 1.049 301 K CA 1.379 57.713 56.287 0.078 0.000 0.931 301 K CB -0.124 32.415 32.500 0.064 0.000 0.714 301 K HN 0.234 nan 8.250 nan 0.000 0.440 302 L N 0.145 121.388 121.223 0.034 0.000 2.012 302 L HA -0.200 4.140 4.340 0.001 0.000 0.210 302 L C 2.193 178.944 176.870 -0.199 0.000 1.073 302 L CA 1.449 56.249 54.840 -0.067 0.000 0.748 302 L CB -0.237 41.788 42.059 -0.057 0.000 0.891 302 L HN 0.197 nan 8.230 nan 0.000 0.431 303 F N 0.065 119.821 119.950 -0.324 0.000 2.146 303 F HA -0.187 4.341 4.527 0.001 0.000 0.298 303 F C 2.528 178.172 175.800 -0.259 0.000 1.096 303 F CA 1.332 59.058 58.000 -0.457 0.000 1.275 303 F CB -0.289 38.100 39.000 -1.018 0.000 1.008 303 F HN 0.084 nan 8.300 nan 0.000 0.480 304 E N 0.323 120.531 120.200 0.013 0.000 2.153 304 E HA -0.260 4.090 4.350 0.001 0.000 0.194 304 E C 2.104 178.690 176.600 -0.023 0.000 0.988 304 E CA 1.462 57.870 56.400 0.014 0.000 0.811 304 E CB -0.220 29.505 29.700 0.042 0.000 0.746 304 E HN 0.476 nan 8.360 nan 0.000 0.466 305 K N 0.858 121.229 120.400 -0.048 0.000 2.228 305 K HA -0.046 4.275 4.320 0.001 0.000 0.202 305 K C 1.694 178.243 176.600 -0.086 0.000 1.051 305 K CA 0.861 57.114 56.287 -0.056 0.000 0.960 305 K CB 0.205 32.674 32.500 -0.052 0.000 0.743 305 K HN -0.123 nan 8.250 nan 0.000 0.458 306 K N 0.472 120.786 120.400 -0.143 0.000 2.361 306 K HA 0.057 4.378 4.320 0.001 0.000 0.196 306 K C 0.853 177.377 176.600 -0.126 0.000 1.039 306 K CA 0.724 56.909 56.287 -0.171 0.000 1.001 306 K CB 0.206 32.524 32.500 -0.304 0.000 0.795 306 K HN 0.518 nan 8.250 nan 0.000 0.495 307 C N -1.787 117.458 119.300 -0.091 0.000 3.211 307 C HA 0.323 4.783 4.460 0.001 0.000 0.350 307 C C -1.651 173.331 174.990 -0.013 0.000 1.413 307 C CA -1.594 57.395 59.018 -0.048 0.000 1.203 307 C CB 0.883 28.596 27.740 -0.046 0.000 1.506 307 C HN 0.281 nan 8.230 nan 0.000 0.448 308 D N 0.797 121.199 120.400 0.003 0.000 2.347 308 D HA 0.639 5.279 4.640 0.001 0.000 0.235 308 D C 0.171 176.495 176.300 0.039 0.000 1.149 308 D CA 0.134 54.146 54.000 0.019 0.000 0.850 308 D CB 0.578 41.386 40.800 0.014 0.000 1.061 308 D HN 1.199 nan 8.370 nan 0.000 0.487 309 C N 2.273 121.609 119.300 0.060 0.000 3.236 309 C HA 0.849 5.310 4.460 0.001 0.000 0.312 309 C C -0.773 174.284 174.990 0.112 0.000 1.374 309 C CA -0.970 58.105 59.018 0.096 0.000 1.455 309 C CB 1.313 29.133 27.740 0.134 0.000 1.834 309 C HN 0.702 nan 8.230 nan 0.000 0.460 310 E N 0.696 120.967 120.200 0.118 0.000 2.272 310 E HA 0.608 4.959 4.350 0.001 0.000 0.269 310 E C -1.404 175.224 176.600 0.047 0.000 0.877 310 E CA -0.485 55.960 56.400 0.076 0.000 0.755 310 E CB 2.350 32.066 29.700 0.027 0.000 1.192 310 E HN 0.692 nan 8.360 nan 0.000 0.422 311 V N 5.898 125.790 119.914 -0.035 0.000 2.555 311 V HA 0.076 4.197 4.120 0.001 0.000 0.286 311 V C 1.113 177.090 176.094 -0.196 0.000 1.044 311 V CA 0.196 62.348 62.300 -0.245 0.000 1.026 311 V CB 1.008 32.647 31.823 -0.306 0.000 0.981 311 V HN 0.764 nan 8.190 nan 0.000 0.480 312 L N 2.908 123.997 121.223 -0.223 0.000 2.425 312 L HA 0.435 4.775 4.340 0.001 0.000 0.215 312 L C 0.838 177.616 176.870 -0.153 0.000 1.065 312 L CA 0.563 55.317 54.840 -0.145 0.000 0.842 312 L CB 0.308 42.306 42.059 -0.102 0.000 1.033 312 L HN 0.737 nan 8.230 nan 0.000 0.474 313 E N 0.500 120.573 120.200 -0.211 0.000 2.388 313 E HA 0.330 4.680 4.350 0.001 0.000 0.282 313 E C -1.648 174.781 176.600 -0.285 0.000 1.026 313 E CA -0.724 55.559 56.400 -0.195 0.000 0.820 313 E CB 1.867 31.504 29.700 -0.106 0.000 1.226 313 E HN 0.051 nan 8.360 nan 0.000 0.432 314 K N 2.521 122.731 120.400 -0.316 0.000 2.527 314 K HA 0.692 5.012 4.320 0.001 0.000 0.260 314 K C -1.109 175.348 176.600 -0.238 0.000 0.937 314 K CA -1.118 54.925 56.287 -0.408 0.000 0.826 314 K CB 2.124 34.090 32.500 -0.889 0.000 1.359 314 K HN 0.283 nan 8.250 nan 0.000 0.434 315 R N 1.871 122.367 120.500 -0.007 0.000 2.668 315 R HA 0.442 4.782 4.340 0.001 0.000 0.272 315 R C -0.823 175.641 176.300 0.273 0.000 1.019 315 R CA -0.748 55.422 56.100 0.117 0.000 0.894 315 R CB 1.500 31.839 30.300 0.065 0.000 1.228 315 R HN 0.746 nan 8.270 nan 0.000 0.460 316 I N 1.935 122.624 120.570 0.198 0.000 2.395 316 I HA 0.102 4.272 4.170 0.001 0.000 0.289 316 I C 1.423 177.593 176.117 0.089 0.000 1.023 316 I CA -0.231 61.116 61.300 0.077 0.000 1.350 316 I CB 1.490 39.447 38.000 -0.072 0.000 1.409 316 I HN 0.281 nan 8.210 nan 0.000 0.507 317 V N 5.654 125.637 119.914 0.115 0.000 2.436 317 V HA 0.049 4.170 4.120 0.001 0.000 0.240 317 V C 0.442 176.603 176.094 0.112 0.000 1.040 317 V CA 1.155 63.534 62.300 0.132 0.000 1.052 317 V CB -0.358 31.580 31.823 0.192 0.000 0.707 317 V HN 0.912 nan 8.190 nan 0.000 0.469 318 K N -1.608 118.874 120.400 0.137 0.000 2.658 318 K HA 0.391 4.712 4.320 0.001 0.000 0.293 318 K C -1.221 175.503 176.600 0.207 0.000 1.026 318 K CA -0.590 55.780 56.287 0.138 0.000 0.871 318 K CB 1.364 33.925 32.500 0.101 0.000 1.524 318 K HN -0.050 nan 8.250 nan 0.000 0.400 319 S N 0.214 116.024 115.700 0.184 0.000 2.592 319 S HA 0.191 4.661 4.470 0.001 0.000 0.271 319 S C -0.412 174.253 174.600 0.108 0.000 1.326 319 S CA -0.485 57.811 58.200 0.161 0.000 1.024 319 S CB 0.389 63.646 63.200 0.094 0.000 0.921 319 S HN 0.639 nan 8.310 nan 0.000 0.527 320 Y N 0.812 121.050 120.300 -0.104 0.000 2.585 320 Y HA 0.598 5.148 4.550 0.001 0.000 0.272 320 Y C 0.225 176.054 175.900 -0.118 0.000 1.119 320 Y CA 0.783 58.825 58.100 -0.096 0.000 1.255 320 Y CB 0.264 38.659 38.460 -0.108 0.000 1.284 320 Y HN 0.837 nan 8.280 nan 0.000 0.499 321 A N -0.027 122.704 122.820 -0.149 0.000 2.452 321 A HA 0.436 4.756 4.320 0.001 0.000 0.294 321 A C -2.877 174.594 177.584 -0.187 0.000 1.010 321 A CA -0.995 50.939 52.037 -0.172 0.000 0.613 321 A CB -0.177 18.741 19.000 -0.137 0.000 1.363 321 A HN -0.101 nan 8.150 nan 0.000 0.463 322 P HA 0.138 nan 4.420 nan 0.000 0.262 322 P C -0.072 177.115 177.300 -0.188 0.000 1.182 322 P CA 0.717 63.737 63.100 -0.134 0.000 0.761 322 P CB 0.148 31.809 31.700 -0.065 0.000 0.795 323 R N -0.300 120.054 120.500 -0.244 0.000 3.863 323 R HA -0.196 4.144 4.340 0.001 0.000 0.313 323 R C -0.143 175.929 176.300 -0.380 0.000 1.202 323 R CA 1.063 57.040 56.100 -0.205 0.000 0.852 323 R CB -1.697 28.582 30.300 -0.034 0.000 1.292 323 R HN 0.648 nan 8.270 nan 0.000 0.519 324 E N -0.271 119.501 120.200 -0.712 0.000 2.260 324 E HA 0.424 4.774 4.350 0.001 0.000 0.266 324 E C -1.200 175.004 176.600 -0.661 0.000 0.887 324 E CA -0.590 55.525 56.400 -0.475 0.000 0.777 324 E CB 1.331 30.974 29.700 -0.095 0.000 1.205 324 E HN 0.061 nan 8.360 nan 0.000 0.414 325 Y N 0.892 121.189 120.300 -0.004 0.000 2.581 325 Y HA 0.490 5.040 4.550 0.001 0.000 0.345 325 Y C 0.014 175.882 175.900 -0.052 0.000 1.036 325 Y CA -1.076 57.021 58.100 -0.005 0.000 1.042 325 Y CB 1.351 39.770 38.460 -0.067 0.000 1.289 325 Y HN 0.345 nan 8.280 nan 0.000 0.471 326 I N 3.628 124.300 120.570 0.169 0.000 2.325 326 I HA 0.303 4.473 4.170 0.001 0.000 0.291 326 I C -0.776 175.402 176.117 0.101 0.000 1.019 326 I CA -0.148 61.207 61.300 0.092 0.000 1.302 326 I CB 0.477 38.554 38.000 0.128 0.000 1.401 326 I HN 0.322 nan 8.210 nan 0.000 0.485 327 L N 6.126 127.379 121.223 0.050 0.000 2.333 327 L HA 0.849 5.190 4.340 0.001 0.000 0.269 327 L C -0.155 176.744 176.870 0.049 0.000 1.010 327 L CA -0.780 54.091 54.840 0.053 0.000 0.818 327 L CB 1.862 43.878 42.059 -0.071 0.000 1.306 327 L HN 0.582 nan 8.230 nan 0.000 0.430 328 A N 2.456 125.309 122.820 0.055 0.000 2.365 328 A HA 0.936 5.256 4.320 0.001 0.000 0.318 328 A C -1.210 176.301 177.584 -0.122 0.000 1.091 328 A CA -0.407 51.488 52.037 -0.236 0.000 0.763 328 A CB 1.394 20.256 19.000 -0.231 0.000 1.248 328 A HN 0.526 nan 8.150 nan 0.000 0.442 329 L N 1.756 122.830 121.223 -0.248 0.000 2.464 329 L HA 0.417 4.757 4.340 0.001 0.000 0.266 329 L C -1.448 175.127 176.870 -0.493 0.000 0.965 329 L CA -0.365 54.215 54.840 -0.434 0.000 0.833 329 L CB 2.518 44.203 42.059 -0.623 0.000 1.296 329 L HN 0.555 nan 8.230 nan 0.000 0.405 330 D N 2.896 123.010 120.400 -0.477 0.000 2.373 330 D HA 0.421 5.061 4.640 0.001 0.000 0.227 330 D C -0.909 175.105 176.300 -0.477 0.000 1.091 330 D CA 0.113 53.913 54.000 -0.334 0.000 0.840 330 D CB 0.989 41.707 40.800 -0.137 0.000 1.060 330 D HN 0.064 nan 8.370 nan 0.000 0.502 331 F N 1.470 121.248 119.950 -0.286 0.000 2.415 331 F HA 0.250 4.777 4.527 0.001 0.000 0.348 331 F C 1.076 176.780 175.800 -0.161 0.000 1.119 331 F CA -0.846 56.993 58.000 -0.268 0.000 1.069 331 F CB 1.453 40.176 39.000 -0.460 0.000 1.124 331 F HN -0.080 nan 8.300 nan 0.000 0.472 332 K N 4.584 125.029 120.400 0.075 0.000 2.258 332 K HA 0.381 4.702 4.320 0.001 0.000 0.284 332 K C -0.804 175.845 176.600 0.081 0.000 1.051 332 K CA -0.536 55.778 56.287 0.045 0.000 0.923 332 K CB 0.572 33.082 32.500 0.017 0.000 1.046 332 K HN 0.477 nan 8.250 nan 0.000 0.474 333 I N 5.118 125.731 120.570 0.070 0.000 2.282 333 I HA 0.061 4.231 4.170 0.001 0.000 0.290 333 I C 0.661 176.804 176.117 0.044 0.000 1.090 333 I CA -0.081 61.260 61.300 0.069 0.000 1.231 333 I CB 0.037 38.080 38.000 0.072 0.000 1.434 333 I HN 0.753 nan 8.210 nan 0.000 0.487 334 N N 5.040 123.764 118.700 0.039 0.000 2.173 334 N HA -0.079 4.662 4.740 0.001 0.000 0.184 334 N C 0.168 175.690 175.510 0.020 0.000 1.025 334 N CA 0.955 54.021 53.050 0.027 0.000 0.852 334 N CB 0.283 38.785 38.487 0.025 0.000 0.998 334 N HN 0.598 nan 8.380 nan 0.000 0.427 335 K N -0.080 120.330 120.400 0.017 0.000 2.523 335 K HA 0.391 4.711 4.320 0.001 0.000 0.257 335 K C -1.523 175.080 176.600 0.004 0.000 0.932 335 K CA -0.942 55.350 56.287 0.010 0.000 0.812 335 K CB 2.293 34.797 32.500 0.006 0.000 1.326 335 K HN -0.228 nan 8.250 nan 0.000 0.433 336 K N 0.000 120.399 120.400 -0.001 0.000 2.780 336 K HA 0.000 4.320 4.320 0.001 0.000 0.191 336 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 336 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543