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 1r9s_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.161 120.358 120.200 -0.006 0.000 3.787 4 E HA 0.117 4.470 4.350 0.006 0.000 0.418 4 E C 0.931 177.530 176.600 -0.002 0.000 1.529 4 E CA 0.180 56.577 56.400 -0.004 0.000 2.366 4 E CB -0.242 29.456 29.700 -0.004 0.000 1.118 4 E HN 0.495 nan 8.360 nan 0.000 0.671 5 G N 0.837 109.637 108.800 0.000 0.000 2.226 5 G HA2 -0.086 3.878 3.960 0.006 0.000 0.166 5 G HA3 -0.086 3.878 3.960 0.006 0.000 0.166 5 G C -1.951 172.952 174.900 0.004 0.000 1.629 5 G CA -0.349 44.754 45.100 0.004 0.000 1.008 5 G HN 0.347 nan 8.290 nan 0.000 0.410 6 P HA -0.115 nan 4.420 nan 0.000 0.257 6 P C -0.709 176.589 177.300 -0.003 0.000 1.092 6 P CA 1.407 64.512 63.100 0.009 0.000 0.756 6 P CB -0.135 31.565 31.700 -0.001 0.000 0.669 7 Q N 0.840 120.642 119.800 0.003 0.000 2.309 7 Q HA 0.484 4.828 4.340 0.006 0.000 0.273 7 Q C -0.646 175.348 176.000 -0.010 0.000 1.040 7 Q CA -1.056 54.740 55.803 -0.011 0.000 0.834 7 Q CB 2.271 31.006 28.738 -0.005 0.000 1.345 7 Q HN 0.101 nan 8.270 nan 0.000 0.414 8 V N 1.289 121.178 119.914 -0.042 0.000 3.109 8 V HA 0.513 4.636 4.120 0.006 0.000 0.317 8 V C -0.165 175.923 176.094 -0.011 0.000 1.074 8 V CA -0.701 61.570 62.300 -0.048 0.000 1.033 8 V CB 1.552 33.257 31.823 -0.197 0.000 1.111 8 V HN 0.686 nan 8.190 nan 0.000 0.458 9 K N 1.734 122.154 120.400 0.035 0.000 3.098 9 K HA 0.422 4.746 4.320 0.006 0.000 0.204 9 K C -1.029 175.632 176.600 0.102 0.000 1.210 9 K CA -0.289 56.032 56.287 0.056 0.000 0.899 9 K CB 0.993 33.528 32.500 0.059 0.000 1.176 9 K HN 0.512 nan 8.250 nan 0.000 0.585 10 I N 1.864 122.488 120.570 0.090 0.000 2.845 10 I HA -0.168 4.005 4.170 0.006 0.000 0.296 10 I C 1.433 177.621 176.117 0.117 0.000 1.216 10 I CA 0.781 62.165 61.300 0.140 0.000 1.438 10 I CB 0.385 38.436 38.000 0.084 0.000 1.342 10 I HN 0.460 nan 8.210 nan 0.000 0.577 11 R N 4.023 124.595 120.500 0.120 0.000 2.098 11 R HA 0.198 4.541 4.340 0.006 0.000 0.203 11 R C 0.094 176.448 176.300 0.090 0.000 1.166 11 R CA 0.139 56.300 56.100 0.102 0.000 1.090 11 R CB 0.138 30.481 30.300 0.072 0.000 0.992 11 R HN 0.622 nan 8.270 nan 0.000 0.477 12 E N 0.022 120.271 120.200 0.083 0.000 2.243 12 E HA 0.706 5.059 4.350 0.006 0.000 0.260 12 E C -1.205 175.443 176.600 0.079 0.000 0.985 12 E CA -0.924 55.519 56.400 0.071 0.000 0.858 12 E CB 2.013 31.747 29.700 0.056 0.000 1.210 12 E HN 0.257 nan 8.360 nan 0.000 0.411 13 A N 0.790 123.648 122.820 0.065 0.000 2.580 13 A HA 0.568 4.892 4.320 0.006 0.000 0.301 13 A C -0.978 176.635 177.584 0.048 0.000 1.054 13 A CA -0.428 51.647 52.037 0.063 0.000 0.751 13 A CB 1.020 20.056 19.000 0.060 0.000 1.275 13 A HN 0.679 nan 8.150 nan 0.000 0.403 14 S N 0.957 116.684 115.700 0.046 0.000 2.694 14 S HA 0.497 4.970 4.470 0.006 0.000 0.273 14 S C 0.481 175.103 174.600 0.036 0.000 1.180 14 S CA -0.241 57.981 58.200 0.036 0.000 0.864 14 S CB 0.606 63.826 63.200 0.034 0.000 1.198 14 S HN 0.647 nan 8.310 nan 0.000 0.499 15 K N 0.389 120.807 120.400 0.029 0.000 2.209 15 K HA -0.046 4.278 4.320 0.006 0.000 0.204 15 K C 0.488 177.109 176.600 0.034 0.000 1.048 15 K CA 1.847 58.151 56.287 0.028 0.000 0.940 15 K CB -0.214 32.299 32.500 0.022 0.000 0.729 15 K HN 0.476 nan 8.250 nan 0.000 0.451 16 D N -0.702 119.720 120.400 0.036 0.000 2.463 16 D HA 0.052 4.696 4.640 0.006 0.000 0.237 16 D C 0.442 176.770 176.300 0.047 0.000 1.013 16 D CA 0.379 54.402 54.000 0.039 0.000 0.910 16 D CB 0.310 41.130 40.800 0.033 0.000 1.080 16 D HN 0.093 nan 8.370 nan 0.000 0.498 17 N N 0.312 119.041 118.700 0.049 0.000 2.432 17 N HA 0.443 5.186 4.740 0.006 0.000 0.292 17 N C -0.794 174.764 175.510 0.080 0.000 1.193 17 N CA -0.417 52.667 53.050 0.057 0.000 0.878 17 N CB 3.324 41.836 38.487 0.042 0.000 1.252 17 N HN -0.278 nan 8.380 nan 0.000 0.520 18 V N 0.929 120.905 119.914 0.104 0.000 3.020 18 V HA 0.019 4.143 4.120 0.006 0.000 0.275 18 V C -0.671 175.534 176.094 0.185 0.000 0.868 18 V CA -0.758 61.650 62.300 0.179 0.000 1.087 18 V CB 0.963 32.947 31.823 0.268 0.000 0.954 18 V HN 0.591 nan 8.190 nan 0.000 0.495 19 D N 3.959 124.404 120.400 0.075 0.000 2.417 19 D HA 0.360 5.003 4.640 0.006 0.000 0.250 19 D C -0.558 175.785 176.300 0.070 0.000 1.166 19 D CA 0.456 54.436 54.000 -0.033 0.000 0.881 19 D CB 0.746 41.532 40.800 -0.023 0.000 1.164 19 D HN 0.364 nan 8.370 nan 0.000 0.467 20 F N 1.733 121.671 119.950 -0.019 0.000 2.654 20 F HA 0.515 5.045 4.527 0.006 0.000 0.308 20 F C -1.336 174.415 175.800 -0.080 0.000 1.108 20 F CA -1.387 56.590 58.000 -0.038 0.000 0.957 20 F CB 0.619 39.608 39.000 -0.020 0.000 1.309 20 F HN 0.071 nan 8.300 nan 0.000 0.446 21 I N 3.565 124.263 120.570 0.214 0.000 2.315 21 I HA 0.349 4.523 4.170 0.006 0.000 0.291 21 I C -0.826 175.391 176.117 0.167 0.000 1.006 21 I CA -0.704 60.603 61.300 0.012 0.000 1.265 21 I CB 1.677 39.585 38.000 -0.153 0.000 1.387 21 I HN 0.623 nan 8.210 nan 0.000 0.475 22 L N 7.577 128.904 121.223 0.174 0.000 2.277 22 L HA 0.444 4.788 4.340 0.006 0.000 0.284 22 L C -0.073 176.893 176.870 0.160 0.000 1.028 22 L CA -0.020 54.942 54.840 0.203 0.000 0.835 22 L CB 0.793 43.026 42.059 0.290 0.000 1.215 22 L HN 0.737 nan 8.230 nan 0.000 0.425 23 S N 2.250 117.998 115.700 0.081 0.000 2.638 23 S HA 0.453 4.926 4.470 0.006 0.000 0.302 23 S C 0.044 174.685 174.600 0.068 0.000 1.096 23 S CA -0.772 57.462 58.200 0.056 0.000 0.953 23 S CB 1.620 64.807 63.200 -0.022 0.000 1.107 23 S HN 0.723 nan 8.310 nan 0.000 0.503 24 N N -0.848 117.887 118.700 0.060 0.000 2.726 24 N HA -0.149 4.594 4.740 0.006 0.000 0.253 24 N C -0.592 174.964 175.510 0.077 0.000 1.059 24 N CA 0.905 53.986 53.050 0.052 0.000 0.701 24 N CB -1.731 36.771 38.487 0.026 0.000 0.899 24 N HN 1.206 nan 8.380 nan 0.000 0.548 25 V N -2.862 117.139 119.914 0.144 0.000 3.188 25 V HA 0.651 4.774 4.120 0.006 0.000 0.305 25 V C 0.075 176.271 176.094 0.170 0.000 1.232 25 V CA -1.198 61.173 62.300 0.119 0.000 1.043 25 V CB 2.016 33.882 31.823 0.071 0.000 1.068 25 V HN 0.099 nan 8.190 nan 0.000 0.439 26 D N 0.540 120.989 120.400 0.081 0.000 2.255 26 D HA 0.442 5.085 4.640 0.006 0.000 0.249 26 D C 0.845 177.172 176.300 0.044 0.000 1.078 26 D CA -0.482 53.572 54.000 0.090 0.000 0.896 26 D CB 1.730 42.557 40.800 0.044 0.000 1.194 26 D HN 0.665 nan 8.370 nan 0.000 0.429 27 L N 3.589 124.903 121.223 0.151 0.000 2.043 27 L HA -0.165 4.179 4.340 0.006 0.000 0.212 27 L C 1.875 178.726 176.870 -0.032 0.000 1.075 27 L CA 2.079 56.962 54.840 0.072 0.000 0.752 27 L CB -1.013 41.125 42.059 0.131 0.000 0.891 27 L HN 0.536 nan 8.230 nan 0.000 0.432 28 A N -0.559 122.264 122.820 0.005 0.000 1.917 28 A HA -0.325 3.998 4.320 0.006 0.000 0.219 28 A C 2.454 180.017 177.584 -0.034 0.000 1.182 28 A CA 2.591 54.626 52.037 -0.005 0.000 0.633 28 A CB -0.700 18.304 19.000 0.006 0.000 0.819 28 A HN 0.639 nan 8.150 nan 0.000 0.448 29 M N -0.863 118.702 119.600 -0.059 0.000 2.123 29 M HA -0.001 4.483 4.480 0.006 0.000 0.263 29 M C 2.356 178.586 176.300 -0.117 0.000 1.069 29 M CA 1.432 56.690 55.300 -0.071 0.000 1.133 29 M CB -0.256 32.309 32.600 -0.059 0.000 1.356 29 M HN 0.422 nan 8.290 nan 0.000 0.415 30 A N 0.677 123.327 122.820 -0.282 0.000 1.940 30 A HA -0.292 4.031 4.320 0.006 0.000 0.221 30 A C 1.765 179.343 177.584 -0.010 0.000 1.190 30 A CA 2.582 54.384 52.037 -0.392 0.000 0.647 30 A CB -1.314 16.922 19.000 -1.273 0.000 0.821 30 A HN 0.688 nan 8.150 nan 0.000 0.457 31 N N -0.580 118.125 118.700 0.009 0.000 2.083 31 N HA -0.084 4.659 4.740 0.006 0.000 0.190 31 N C 1.914 177.412 175.510 -0.020 0.000 1.047 31 N CA 1.708 54.758 53.050 0.000 0.000 0.845 31 N CB -0.301 38.162 38.487 -0.040 0.000 1.025 31 N HN 0.326 nan 8.380 nan 0.000 0.428 32 S N 0.416 116.102 115.700 -0.024 0.000 2.389 32 S HA -0.208 4.265 4.470 0.006 0.000 0.231 32 S C 1.761 176.359 174.600 -0.004 0.000 1.052 32 S CA 1.294 59.484 58.200 -0.017 0.000 1.053 32 S CB -0.589 62.601 63.200 -0.016 0.000 0.886 32 S HN 0.367 nan 8.310 nan 0.000 0.456 33 L N 2.226 123.451 121.223 0.004 0.000 1.976 33 L HA -0.069 4.274 4.340 0.006 0.000 0.209 33 L C 2.411 179.309 176.870 0.048 0.000 1.071 33 L CA 2.044 56.900 54.840 0.027 0.000 0.746 33 L CB -0.775 41.305 42.059 0.035 0.000 0.890 33 L HN 0.234 nan 8.230 nan 0.000 0.432 34 R N -0.356 120.183 120.500 0.065 0.000 2.113 34 R HA -0.238 4.105 4.340 0.006 0.000 0.244 34 R C 2.288 178.598 176.300 0.017 0.000 1.142 34 R CA 2.171 58.310 56.100 0.066 0.000 0.953 34 R CB -0.327 30.003 30.300 0.050 0.000 0.860 34 R HN 0.442 nan 8.270 nan 0.000 0.438 35 R N 0.209 120.701 120.500 -0.013 0.000 2.096 35 R HA -0.100 4.243 4.340 0.006 0.000 0.229 35 R C 2.462 178.765 176.300 0.005 0.000 1.134 35 R CA 1.753 57.842 56.100 -0.018 0.000 0.917 35 R CB -1.054 29.230 30.300 -0.028 0.000 0.832 35 R HN 0.075 nan 8.270 nan 0.000 0.430 36 V N 1.882 121.801 119.914 0.009 0.000 2.311 36 V HA -0.363 3.760 4.120 0.006 0.000 0.256 36 V C 2.530 178.642 176.094 0.030 0.000 1.077 36 V CA 2.186 64.496 62.300 0.017 0.000 1.067 36 V CB -0.513 31.320 31.823 0.016 0.000 0.659 36 V HN 0.357 nan 8.190 nan 0.000 0.451 37 M N -1.222 118.402 119.600 0.040 0.000 2.065 37 M HA -0.187 4.296 4.480 0.006 0.000 0.259 37 M C 2.123 178.453 176.300 0.050 0.000 1.069 37 M CA 2.133 57.465 55.300 0.053 0.000 1.110 37 M CB -0.319 32.324 32.600 0.072 0.000 1.328 37 M HN 0.259 nan 8.290 nan 0.000 0.405 38 I N -0.614 119.980 120.570 0.039 0.000 2.208 38 I HA -0.272 3.901 4.170 0.006 0.000 0.245 38 I C 2.067 178.210 176.117 0.042 0.000 1.097 38 I CA 1.559 62.880 61.300 0.036 0.000 1.363 38 I CB -0.269 37.741 38.000 0.017 0.000 1.051 38 I HN 0.335 nan 8.210 nan 0.000 0.413 39 A N -0.993 121.848 122.820 0.034 0.000 2.358 39 A HA 0.156 4.480 4.320 0.006 0.000 0.223 39 A C 1.565 179.171 177.584 0.036 0.000 1.218 39 A CA -0.071 51.988 52.037 0.038 0.000 0.942 39 A CB 0.171 19.183 19.000 0.020 0.000 1.005 39 A HN 0.325 nan 8.150 nan 0.000 0.514 40 E N -0.509 119.709 120.200 0.031 0.000 2.601 40 E HA 0.295 4.648 4.350 0.006 0.000 0.219 40 E C -0.617 176.002 176.600 0.032 0.000 0.964 40 E CA -0.241 56.173 56.400 0.024 0.000 1.050 40 E CB 0.704 30.411 29.700 0.012 0.000 1.068 40 E HN 0.509 nan 8.360 nan 0.000 0.496 41 I N 3.478 124.074 120.570 0.043 0.000 2.471 41 I HA 0.111 4.284 4.170 0.006 0.000 0.286 41 I C -2.184 173.966 176.117 0.055 0.000 1.079 41 I CA -1.964 59.362 61.300 0.044 0.000 1.398 41 I CB 0.507 38.537 38.000 0.050 0.000 1.403 41 I HN -0.236 nan 8.210 nan 0.000 0.530 42 P HA 0.251 nan 4.420 nan 0.000 0.272 42 P C -0.705 176.638 177.300 0.072 0.000 1.240 42 P CA -0.099 63.021 63.100 0.034 0.000 0.791 42 P CB 0.743 32.431 31.700 -0.019 0.000 0.978 43 T N 0.097 114.721 114.554 0.116 0.000 2.775 43 T HA 0.347 4.700 4.350 0.006 0.000 0.320 43 T C -1.620 173.258 174.700 0.297 0.000 1.597 43 T CA -0.470 61.749 62.100 0.198 0.000 1.022 43 T CB 0.536 69.561 68.868 0.261 0.000 1.485 43 T HN 0.156 nan 8.240 nan 0.000 0.494 44 L N 2.207 123.564 121.223 0.224 0.000 2.325 44 L HA 0.916 5.259 4.340 0.006 0.000 0.279 44 L C -0.534 176.449 176.870 0.189 0.000 1.054 44 L CA -0.022 54.953 54.840 0.224 0.000 0.804 44 L CB 0.673 42.795 42.059 0.104 0.000 1.200 44 L HN 0.935 nan 8.230 nan 0.000 0.436 45 A N 4.956 127.874 122.820 0.164 0.000 2.594 45 A HA 0.514 4.837 4.320 0.006 0.000 0.296 45 A C -0.937 176.551 177.584 -0.161 0.000 1.061 45 A CA -0.657 51.298 52.037 -0.137 0.000 0.689 45 A CB 0.597 19.256 19.000 -0.567 0.000 1.280 45 A HN 0.631 nan 8.150 nan 0.000 0.406 46 I N 1.726 122.177 120.570 -0.197 0.000 2.662 46 I HA 0.023 4.196 4.170 0.006 0.000 0.285 46 I C 0.179 176.151 176.117 -0.241 0.000 1.161 46 I CA 0.874 62.075 61.300 -0.165 0.000 1.415 46 I CB 0.495 38.406 38.000 -0.148 0.000 1.385 46 I HN 0.729 nan 8.210 nan 0.000 0.552 47 D N 4.608 124.930 120.400 -0.129 0.000 2.804 47 D HA 0.199 4.843 4.640 0.006 0.000 0.308 47 D C -0.593 175.677 176.300 -0.049 0.000 1.371 47 D CA 0.005 53.941 54.000 -0.108 0.000 0.823 47 D CB 0.481 41.364 40.800 0.138 0.000 1.126 47 D HN 0.397 nan 8.370 nan 0.000 0.467 48 S N -0.237 115.417 115.700 -0.076 0.000 2.574 48 S HA 0.246 4.720 4.470 0.006 0.000 0.331 48 S C -1.925 172.640 174.600 -0.058 0.000 0.901 48 S CA -0.672 57.495 58.200 -0.055 0.000 0.834 48 S CB 0.145 63.310 63.200 -0.058 0.000 1.102 48 S HN -0.109 nan 8.310 nan 0.000 0.473 49 V N 4.804 124.696 119.914 -0.037 0.000 2.409 49 V HA 0.542 4.665 4.120 0.006 0.000 0.291 49 V C 0.083 176.173 176.094 -0.006 0.000 1.020 49 V CA -0.560 61.725 62.300 -0.025 0.000 0.848 49 V CB 1.660 33.471 31.823 -0.020 0.000 0.990 49 V HN 0.849 nan 8.190 nan 0.000 0.430 50 E N 3.997 124.196 120.200 -0.001 0.000 2.081 50 E HA 0.454 4.808 4.350 0.006 0.000 0.276 50 E C -1.196 175.411 176.600 0.012 0.000 0.950 50 E CA -0.408 55.999 56.400 0.011 0.000 0.776 50 E CB 1.563 31.275 29.700 0.021 0.000 1.094 50 E HN 0.513 nan 8.360 nan 0.000 0.402 51 V N 4.988 124.910 119.914 0.013 0.000 2.432 51 V HA 0.079 4.203 4.120 0.006 0.000 0.275 51 V C 1.095 177.198 176.094 0.014 0.000 1.043 51 V CA -0.063 62.246 62.300 0.014 0.000 0.925 51 V CB 1.348 33.180 31.823 0.015 0.000 0.985 51 V HN 0.818 nan 8.190 nan 0.000 0.466 52 E N 2.438 122.646 120.200 0.014 0.000 2.162 52 E HA 0.108 4.461 4.350 0.006 0.000 0.193 52 E C -0.048 176.561 176.600 0.014 0.000 0.953 52 E CA 0.684 57.091 56.400 0.013 0.000 0.849 52 E CB 0.752 30.459 29.700 0.012 0.000 0.810 52 E HN 0.766 nan 8.360 nan 0.000 0.470 53 T N 0.181 114.745 114.554 0.017 0.000 3.041 53 T HA 0.290 4.644 4.350 0.006 0.000 0.321 53 T C -1.259 173.454 174.700 0.022 0.000 1.184 53 T CA -0.788 61.325 62.100 0.021 0.000 1.050 53 T CB 1.485 70.370 68.868 0.027 0.000 1.159 53 T HN 0.005 nan 8.240 nan 0.000 0.469 54 N N 0.957 119.668 118.700 0.018 0.000 2.710 54 N HA 0.231 4.975 4.740 0.006 0.000 0.244 54 N C 0.240 175.752 175.510 0.003 0.000 1.321 54 N CA -0.431 52.624 53.050 0.009 0.000 0.758 54 N CB 0.702 39.191 38.487 0.003 0.000 1.284 54 N HN 0.449 nan 8.380 nan 0.000 0.530 55 T N -0.188 114.372 114.554 0.010 0.000 3.194 55 T HA 0.054 4.408 4.350 0.006 0.000 0.251 55 T C 0.688 175.375 174.700 -0.023 0.000 1.132 55 T CA 0.277 62.379 62.100 0.004 0.000 1.028 55 T CB -0.271 68.612 68.868 0.026 0.000 0.976 55 T HN 0.415 nan 8.240 nan 0.000 0.535 56 T N 1.373 115.906 114.554 -0.035 0.000 2.667 56 T HA 0.131 4.484 4.350 0.006 0.000 0.305 56 T C 1.736 176.390 174.700 -0.076 0.000 1.022 56 T CA -0.501 61.561 62.100 -0.064 0.000 0.995 56 T CB 0.711 69.531 68.868 -0.080 0.000 1.026 56 T HN -0.048 nan 8.240 nan 0.000 0.527 57 V N -0.231 119.621 119.914 -0.104 0.000 3.354 57 V HA 0.182 4.305 4.120 0.006 0.000 0.258 57 V C 0.740 176.740 176.094 -0.157 0.000 1.159 57 V CA 0.667 62.901 62.300 -0.111 0.000 1.125 57 V CB -0.846 30.909 31.823 -0.113 0.000 0.774 57 V HN 0.490 nan 8.190 nan 0.000 0.464 58 L N 0.316 121.414 121.223 -0.207 0.000 2.375 58 L HA 0.754 5.098 4.340 0.006 0.000 0.268 58 L C 0.521 177.291 176.870 -0.166 0.000 1.058 58 L CA -0.512 54.132 54.840 -0.327 0.000 0.803 58 L CB 0.936 42.701 42.059 -0.491 0.000 1.212 58 L HN 0.123 nan 8.230 nan 0.000 0.451 59 A N 0.950 123.710 122.820 -0.101 0.000 2.313 59 A HA 0.185 4.508 4.320 0.006 0.000 0.261 59 A C 0.382 178.002 177.584 0.061 0.000 1.090 59 A CA -0.240 51.816 52.037 0.031 0.000 0.807 59 A CB 0.226 19.299 19.000 0.121 0.000 1.055 59 A HN 0.888 nan 8.150 nan 0.000 0.492 60 D N 0.275 120.708 120.400 0.056 0.000 2.081 60 D HA -0.167 4.477 4.640 0.006 0.000 0.194 60 D C 1.962 178.318 176.300 0.092 0.000 0.986 60 D CA 1.825 55.858 54.000 0.054 0.000 0.837 60 D CB -0.119 40.703 40.800 0.037 0.000 0.985 60 D HN 0.778 nan 8.370 nan 0.000 0.448 61 E N 0.900 121.155 120.200 0.092 0.000 2.267 61 E HA -0.244 4.109 4.350 0.006 0.000 0.197 61 E C 2.033 178.731 176.600 0.163 0.000 0.998 61 E CA 0.797 57.253 56.400 0.094 0.000 0.830 61 E CB -0.784 28.947 29.700 0.053 0.000 0.751 61 E HN 0.522 nan 8.360 nan 0.000 0.491 62 F N 1.380 121.339 119.950 0.016 0.000 2.113 62 F HA -0.074 4.456 4.527 0.005 0.000 0.297 62 F C 2.330 178.165 175.800 0.059 0.000 1.103 62 F CA 1.027 59.046 58.000 0.031 0.000 1.248 62 F CB 0.043 39.048 39.000 0.009 0.000 0.999 62 F HN -0.127 nan 8.300 nan 0.000 0.475 63 I N 0.456 121.249 120.570 0.372 0.000 2.202 63 I HA -0.278 3.895 4.170 0.006 0.000 0.242 63 I C 2.779 178.983 176.117 0.145 0.000 1.091 63 I CA 1.048 62.475 61.300 0.212 0.000 1.368 63 I CB -0.955 37.088 38.000 0.072 0.000 1.058 63 I HN 0.216 nan 8.210 nan 0.000 0.410 64 A N 0.442 123.330 122.820 0.113 0.000 1.917 64 A HA -0.340 3.983 4.320 0.006 0.000 0.219 64 A C 2.194 179.802 177.584 0.041 0.000 1.182 64 A CA 2.402 54.470 52.037 0.052 0.000 0.633 64 A CB -1.093 17.931 19.000 0.041 0.000 0.819 64 A HN 0.570 nan 8.150 nan 0.000 0.448 65 H N 0.265 119.326 119.070 -0.015 0.000 2.319 65 H HA -0.134 4.425 4.556 0.005 0.000 0.299 65 H C 2.213 177.504 175.328 -0.062 0.000 1.092 65 H CA 2.319 58.328 56.048 -0.066 0.000 1.302 65 H CB -0.155 29.548 29.762 -0.098 0.000 1.373 65 H HN 0.526 nan 8.280 nan 0.000 0.497 66 R N 0.084 120.546 120.500 -0.063 0.000 2.081 66 R HA -0.087 4.256 4.340 0.006 0.000 0.235 66 R C 2.634 178.860 176.300 -0.123 0.000 1.131 66 R CA 1.518 57.556 56.100 -0.105 0.000 0.960 66 R CB -0.532 29.812 30.300 0.074 0.000 0.856 66 R HN 0.329 nan 8.270 nan 0.000 0.436 67 L N 0.576 121.752 121.223 -0.078 0.000 1.989 67 L HA -0.145 4.198 4.340 0.006 0.000 0.211 67 L C 2.738 179.512 176.870 -0.161 0.000 1.071 67 L CA 1.674 56.461 54.840 -0.089 0.000 0.749 67 L CB -1.220 40.801 42.059 -0.063 0.000 0.890 67 L HN 0.395 nan 8.230 nan 0.000 0.431 68 G N 0.065 108.731 108.800 -0.224 0.000 2.505 68 G HA2 -0.284 3.679 3.960 0.006 0.000 0.220 68 G HA3 -0.284 3.679 3.960 0.006 0.000 0.220 68 G C 1.492 176.183 174.900 -0.348 0.000 1.145 68 G CA 0.652 45.547 45.100 -0.340 0.000 0.761 68 G HN 0.150 nan 8.290 nan 0.000 0.571 69 L N 0.660 121.693 121.223 -0.316 0.000 2.275 69 L HA 0.266 4.609 4.340 0.006 0.000 0.215 69 L C 1.523 178.303 176.870 -0.150 0.000 1.119 69 L CA 0.002 54.697 54.840 -0.242 0.000 0.790 69 L CB -0.482 41.422 42.059 -0.259 0.000 0.919 69 L HN 0.169 nan 8.230 nan 0.000 0.443 70 I N 2.882 123.376 120.570 -0.126 0.000 2.662 70 I HA -0.009 4.164 4.170 0.006 0.000 0.285 70 I C -1.648 174.430 176.117 -0.065 0.000 1.161 70 I CA -1.162 60.096 61.300 -0.070 0.000 1.415 70 I CB 0.234 38.205 38.000 -0.049 0.000 1.385 70 I HN 0.070 nan 8.210 nan 0.000 0.552 71 P HA 0.196 nan 4.420 nan 0.000 0.271 71 P C -1.001 176.302 177.300 0.004 0.000 1.220 71 P CA 0.076 63.168 63.100 -0.012 0.000 0.768 71 P CB 0.939 32.643 31.700 0.007 0.000 0.848 72 L N 1.744 122.974 121.223 0.011 0.000 2.341 72 L HA 0.390 4.734 4.340 0.006 0.000 0.267 72 L C 0.634 177.536 176.870 0.052 0.000 1.009 72 L CA -1.354 53.503 54.840 0.027 0.000 0.819 72 L CB 1.748 43.810 42.059 0.005 0.000 1.323 72 L HN 0.305 nan 8.230 nan 0.000 0.425 73 Q N 0.701 120.548 119.800 0.078 0.000 2.369 73 Q HA 0.052 4.395 4.340 0.006 0.000 0.295 73 Q C -0.186 175.857 176.000 0.071 0.000 1.075 73 Q CA 0.777 56.636 55.803 0.093 0.000 0.941 73 Q CB 0.796 29.632 28.738 0.163 0.000 1.260 73 Q HN 0.624 nan 8.270 nan 0.000 0.417 74 S N 2.973 118.713 115.700 0.066 0.000 3.067 74 S HA 0.085 4.558 4.470 0.006 0.000 0.253 74 S C 0.655 175.281 174.600 0.044 0.000 0.942 74 S CA -0.157 58.077 58.200 0.058 0.000 1.197 74 S CB -0.164 63.080 63.200 0.072 0.000 1.143 74 S HN 0.794 nan 8.310 nan 0.000 0.638 75 M N 1.987 121.613 119.600 0.044 0.000 2.065 75 M HA -0.087 4.397 4.480 0.006 0.000 0.259 75 M C 0.339 176.651 176.300 0.021 0.000 1.071 75 M CA 1.816 57.135 55.300 0.032 0.000 1.109 75 M CB -0.008 32.612 32.600 0.033 0.000 1.313 75 M HN 0.018 nan 8.290 nan 0.000 0.408 76 D N 0.657 121.071 120.400 0.023 0.000 2.400 76 D HA 0.030 4.674 4.640 0.006 0.000 0.243 76 D C 1.408 177.706 176.300 -0.004 0.000 1.184 76 D CA 0.162 54.168 54.000 0.010 0.000 0.853 76 D CB -0.094 40.717 40.800 0.017 0.000 0.944 76 D HN 0.367 nan 8.370 nan 0.000 0.501 77 I N 0.819 121.386 120.570 -0.006 0.000 2.567 77 I HA -0.179 3.994 4.170 0.006 0.000 0.257 77 I C 1.758 177.834 176.117 -0.069 0.000 1.184 77 I CA 1.028 62.312 61.300 -0.028 0.000 1.451 77 I CB -0.319 37.673 38.000 -0.013 0.000 1.089 77 I HN 0.077 nan 8.210 nan 0.000 0.441 78 E N 0.400 120.567 120.200 -0.054 0.000 2.472 78 E HA -0.182 4.172 4.350 0.006 0.000 0.200 78 E C 1.119 177.678 176.600 -0.069 0.000 1.046 78 E CA 0.361 56.718 56.400 -0.070 0.000 0.871 78 E CB 0.036 29.709 29.700 -0.043 0.000 0.806 78 E HN 0.655 nan 8.360 nan 0.000 0.533 79 Q N 0.342 120.110 119.800 -0.053 0.000 2.141 79 Q HA 0.249 4.593 4.340 0.006 0.000 0.248 79 Q C -0.482 175.493 176.000 -0.041 0.000 0.834 79 Q CA -0.287 55.492 55.803 -0.041 0.000 1.096 79 Q CB 0.363 29.089 28.738 -0.020 0.000 1.189 79 Q HN -0.007 nan 8.270 nan 0.000 0.471 80 L N 0.495 121.677 121.223 -0.069 0.000 2.386 80 L HA 0.533 4.876 4.340 0.006 0.000 0.271 80 L C -0.702 176.096 176.870 -0.120 0.000 0.993 80 L CA -0.422 54.381 54.840 -0.063 0.000 0.819 80 L CB 2.110 44.139 42.059 -0.049 0.000 1.294 80 L HN 0.118 nan 8.230 nan 0.000 0.414 81 E N 2.649 122.800 120.200 -0.082 0.000 2.322 81 E HA 0.210 4.564 4.350 0.006 0.000 0.257 81 E C -1.296 175.252 176.600 -0.087 0.000 1.155 81 E CA -0.605 55.728 56.400 -0.111 0.000 0.936 81 E CB 0.865 30.548 29.700 -0.029 0.000 1.130 81 E HN 0.554 nan 8.360 nan 0.000 0.465 82 Y N 0.633 120.903 120.300 -0.050 0.000 2.336 82 Y HA -0.008 4.545 4.550 0.006 0.000 0.335 82 Y C 1.566 177.431 175.900 -0.059 0.000 1.046 82 Y CA -0.464 57.594 58.100 -0.070 0.000 1.198 82 Y CB 1.196 39.597 38.460 -0.098 0.000 1.182 82 Y HN 0.539 nan 8.280 nan 0.000 0.502 83 S N 2.640 118.421 115.700 0.135 0.000 2.392 83 S HA -0.282 4.191 4.470 0.006 0.000 0.232 83 S C 1.945 176.558 174.600 0.020 0.000 1.041 83 S CA 1.889 60.133 58.200 0.074 0.000 1.026 83 S CB -0.244 63.007 63.200 0.086 0.000 0.845 83 S HN 0.725 nan 8.310 nan 0.000 0.465 84 R N 0.697 121.199 120.500 0.003 0.000 2.328 84 R HA 0.040 4.383 4.340 0.006 0.000 0.207 84 R C 0.419 176.660 176.300 -0.098 0.000 1.056 84 R CA 1.383 57.450 56.100 -0.056 0.000 1.016 84 R CB -0.186 30.058 30.300 -0.093 0.000 0.872 84 R HN 0.247 nan 8.270 nan 0.000 0.471 85 D N -0.238 120.112 120.400 -0.082 0.000 2.479 85 D HA 0.047 4.691 4.640 0.006 0.000 0.221 85 D C -0.071 176.036 176.300 -0.321 0.000 1.104 85 D CA -0.131 53.759 54.000 -0.183 0.000 0.849 85 D CB 0.254 41.021 40.800 -0.055 0.000 1.072 85 D HN 0.154 nan 8.370 nan 0.000 0.502 86 C N 1.096 120.298 119.300 -0.162 0.000 2.637 86 C HA 0.137 4.600 4.460 0.006 0.000 0.418 86 C C 1.367 176.257 174.990 -0.167 0.000 1.319 86 C CA -0.294 58.671 59.018 -0.089 0.000 1.949 86 C CB -1.137 26.613 27.740 0.017 0.000 2.639 86 C HN 0.136 nan 8.230 nan 0.000 0.594 87 F N 4.109 124.072 119.950 0.021 0.000 2.795 87 F HA 0.135 4.664 4.527 0.004 0.000 0.303 87 F C 1.793 177.600 175.800 0.011 0.000 1.186 87 F CA -0.199 57.810 58.000 0.015 0.000 1.415 87 F CB -0.905 38.101 39.000 0.010 0.000 1.106 87 F HN 0.754 nan 8.300 nan 0.000 0.558 88 C N -0.758 118.615 119.300 0.122 0.000 2.480 88 C HA 0.388 4.852 4.460 0.006 0.000 0.358 88 C C 0.514 175.530 174.990 0.044 0.000 1.309 88 C CA -1.139 57.924 59.018 0.076 0.000 2.465 88 C CB 0.701 28.470 27.740 0.047 0.000 2.379 88 C HN 0.510 nan 8.230 nan 0.000 0.642 89 E N 1.448 121.661 120.200 0.021 0.000 2.194 89 E HA 0.249 4.603 4.350 0.006 0.000 0.284 89 E C 0.274 176.870 176.600 -0.006 0.000 1.035 89 E CA 0.143 56.549 56.400 0.011 0.000 0.836 89 E CB 0.413 30.114 29.700 0.002 0.000 1.070 89 E HN 0.868 nan 8.360 nan 0.000 0.401 90 D N 1.972 122.387 120.400 0.024 0.000 4.230 90 D HA -0.267 4.376 4.640 0.006 0.000 0.136 90 D C -0.519 175.850 176.300 0.115 0.000 0.802 90 D CA 2.175 56.217 54.000 0.071 0.000 1.112 90 D CB -0.946 39.882 40.800 0.047 0.000 0.557 90 D HN 0.841 nan 8.370 nan 0.000 0.557 91 H N 0.268 119.353 119.070 0.025 0.000 2.824 91 H HA 0.745 5.303 4.556 0.005 0.000 0.345 91 H C 0.581 175.926 175.328 0.028 0.000 1.252 91 H CA -0.023 56.042 56.048 0.028 0.000 1.246 91 H CB 1.292 31.072 29.762 0.031 0.000 1.908 91 H HN 0.962 nan 8.280 nan 0.000 0.601 92 C N -1.547 117.843 119.300 0.150 0.000 3.260 92 C HA 0.271 4.735 4.460 0.006 0.000 0.366 92 C C -0.015 175.036 174.990 0.102 0.000 1.537 92 C CA -0.648 58.415 59.018 0.075 0.000 1.160 92 C CB 0.929 28.694 27.740 0.041 0.000 1.760 92 C HN 0.849 nan 8.230 nan 0.000 0.432 93 D N -0.010 120.428 120.400 0.064 0.000 2.325 93 D HA 0.073 4.716 4.640 0.006 0.000 0.234 93 D C 0.942 177.267 176.300 0.042 0.000 1.122 93 D CA 0.431 54.462 54.000 0.052 0.000 0.850 93 D CB 0.225 41.047 40.800 0.037 0.000 0.921 93 D HN 0.493 nan 8.370 nan 0.000 0.513 94 K N -0.116 120.314 120.400 0.049 0.000 2.399 94 K HA 0.044 4.368 4.320 0.006 0.000 0.196 94 K C 1.400 178.022 176.600 0.036 0.000 1.103 94 K CA 0.269 56.580 56.287 0.041 0.000 0.986 94 K CB 0.690 33.221 32.500 0.051 0.000 0.952 94 K HN 0.193 nan 8.250 nan 0.000 0.541 95 C N -0.868 118.464 119.300 0.053 0.000 3.657 95 C HA 0.447 4.911 4.460 0.006 0.000 0.291 95 C C 0.379 175.409 174.990 0.067 0.000 1.572 95 C CA -0.475 58.575 59.018 0.053 0.000 1.818 95 C CB -0.771 27.010 27.740 0.068 0.000 2.903 95 C HN 0.172 nan 8.230 nan 0.000 0.632 96 S N -0.274 115.466 115.700 0.067 0.000 2.752 96 S HA 0.866 5.339 4.470 0.006 0.000 0.284 96 S C -1.556 173.063 174.600 0.032 0.000 1.189 96 S CA -0.396 57.835 58.200 0.053 0.000 0.835 96 S CB 1.584 64.819 63.200 0.058 0.000 1.192 96 S HN 0.707 nan 8.310 nan 0.000 0.506 97 V N 0.977 120.894 119.914 0.005 0.000 2.653 97 V HA 0.478 4.602 4.120 0.006 0.000 0.298 97 V C -1.123 174.955 176.094 -0.026 0.000 1.097 97 V CA -0.647 61.646 62.300 -0.013 0.000 0.908 97 V CB 1.530 33.330 31.823 -0.038 0.000 1.024 97 V HN 0.858 nan 8.190 nan 0.000 0.435 98 V N 6.044 125.952 119.914 -0.009 0.000 2.370 98 V HA 0.541 4.664 4.120 0.006 0.000 0.279 98 V C -0.070 176.015 176.094 -0.015 0.000 1.029 98 V CA -0.406 61.886 62.300 -0.013 0.000 0.870 98 V CB 1.442 33.284 31.823 0.031 0.000 0.984 98 V HN 0.643 nan 8.190 nan 0.000 0.451 99 L N 3.725 124.935 121.223 -0.023 0.000 2.334 99 L HA 0.697 5.040 4.340 0.006 0.000 0.273 99 L C 0.072 176.939 176.870 -0.005 0.000 1.013 99 L CA -0.414 54.416 54.840 -0.016 0.000 0.816 99 L CB 2.143 44.188 42.059 -0.023 0.000 1.278 99 L HN 0.496 nan 8.230 nan 0.000 0.431 100 T N 2.628 117.185 114.554 0.004 0.000 2.855 100 T HA 0.628 4.981 4.350 0.006 0.000 0.281 100 T C -0.854 173.854 174.700 0.014 0.000 1.007 100 T CA -0.387 61.719 62.100 0.010 0.000 1.009 100 T CB 2.110 70.986 68.868 0.014 0.000 0.983 100 T HN 0.257 nan 8.240 nan 0.000 0.455 101 L N 3.202 124.434 121.223 0.014 0.000 2.381 101 L HA 0.525 4.868 4.340 0.006 0.000 0.274 101 L C -1.175 175.709 176.870 0.023 0.000 0.988 101 L CA -0.148 54.703 54.840 0.019 0.000 0.824 101 L CB 1.696 43.762 42.059 0.013 0.000 1.263 101 L HN 0.640 nan 8.230 nan 0.000 0.410 102 Q N 4.281 124.100 119.800 0.032 0.000 2.271 102 Q HA 0.872 5.216 4.340 0.006 0.000 0.268 102 Q C -1.438 174.597 176.000 0.057 0.000 1.021 102 Q CA -0.801 55.025 55.803 0.039 0.000 0.802 102 Q CB 2.447 31.204 28.738 0.031 0.000 1.282 102 Q HN 0.769 nan 8.270 nan 0.000 0.431 103 A N 2.283 125.149 122.820 0.077 0.000 2.488 103 A HA 0.789 5.112 4.320 0.006 0.000 0.298 103 A C -2.054 175.636 177.584 0.176 0.000 1.044 103 A CA -0.476 51.619 52.037 0.096 0.000 0.693 103 A CB 1.214 20.240 19.000 0.043 0.000 1.272 103 A HN 0.593 nan 8.150 nan 0.000 0.402 104 F N 1.805 121.751 119.950 -0.007 0.000 2.540 104 F HA 0.655 5.185 4.527 0.006 0.000 0.317 104 F C 0.602 176.396 175.800 -0.010 0.000 1.104 104 F CA -0.598 57.397 58.000 -0.009 0.000 0.913 104 F CB 1.962 40.960 39.000 -0.004 0.000 1.170 104 F HN 0.761 nan 8.300 nan 0.000 0.450 105 G N 4.199 112.582 108.800 -0.694 0.000 2.389 105 G HA2 0.238 4.201 3.960 0.006 0.000 0.287 105 G HA3 0.238 4.201 3.960 0.006 0.000 0.287 105 G C 0.174 174.611 174.900 -0.770 0.000 1.126 105 G CA -0.048 44.715 45.100 -0.562 0.000 1.073 105 G HN 0.826 nan 8.290 nan 0.000 0.429 106 E N 2.024 122.037 120.200 -0.312 0.000 2.052 106 E HA 0.039 4.393 4.350 0.006 0.000 0.192 106 E C 2.067 178.613 176.600 -0.090 0.000 0.958 106 E CA 0.650 56.980 56.400 -0.117 0.000 0.835 106 E CB 0.077 29.813 29.700 0.061 0.000 0.811 106 E HN 0.535 nan 8.360 nan 0.000 0.462 107 S N 0.145 115.809 115.700 -0.059 0.000 2.596 107 S HA 0.105 4.578 4.470 0.006 0.000 0.260 107 S C 0.555 175.116 174.600 -0.065 0.000 1.336 107 S CA -0.342 57.833 58.200 -0.042 0.000 0.993 107 S CB 0.907 64.094 63.200 -0.022 0.000 0.923 107 S HN 0.246 nan 8.310 nan 0.000 0.567 108 E N 0.372 120.545 120.200 -0.045 0.000 2.370 108 E HA 0.112 4.465 4.350 0.006 0.000 0.194 108 E C -0.039 176.537 176.600 -0.040 0.000 1.057 108 E CA -0.102 56.270 56.400 -0.047 0.000 1.011 108 E CB 0.051 29.731 29.700 -0.033 0.000 1.132 108 E HN 0.733 nan 8.360 nan 0.000 0.450 109 S N -0.415 115.262 115.700 -0.039 0.000 2.661 109 S HA 0.108 4.581 4.470 0.006 0.000 0.245 109 S C -0.082 174.498 174.600 -0.033 0.000 1.117 109 S CA -0.592 57.591 58.200 -0.029 0.000 1.091 109 S CB 0.350 63.541 63.200 -0.016 0.000 0.887 109 S HN 0.011 nan 8.310 nan 0.000 0.491 110 T N 1.957 116.481 114.554 -0.051 0.000 0.844 110 T HA -0.158 4.195 4.350 0.006 0.000 0.740 110 T C -0.153 174.516 174.700 -0.051 0.000 0.987 110 T CA 0.905 62.970 62.100 -0.058 0.000 3.913 110 T CB -1.102 67.737 68.868 -0.048 0.000 2.211 110 T HN 0.594 nan 8.240 nan 0.000 0.385 111 T N 6.001 120.513 114.554 -0.069 0.000 2.767 111 T HA 0.353 4.706 4.350 0.006 0.000 0.288 111 T C 0.728 175.381 174.700 -0.080 0.000 0.963 111 T CA -0.640 61.429 62.100 -0.052 0.000 1.019 111 T CB 0.645 69.479 68.868 -0.057 0.000 0.923 111 T HN 0.546 nan 8.240 nan 0.000 0.468 112 N N 1.301 119.952 118.700 -0.082 0.000 2.508 112 N HA 0.513 5.256 4.740 0.006 0.000 0.285 112 N C -1.022 174.300 175.510 -0.314 0.000 1.144 112 N CA -0.702 52.199 53.050 -0.249 0.000 0.978 112 N CB 1.367 39.643 38.487 -0.351 0.000 1.180 112 N HN 0.230 nan 8.380 nan 0.000 0.484 113 V N 2.984 122.643 119.914 -0.425 0.000 2.326 113 V HA 0.306 4.430 4.120 0.006 0.000 0.281 113 V C -0.988 174.887 176.094 -0.364 0.000 1.015 113 V CA -0.565 61.576 62.300 -0.266 0.000 0.823 113 V CB -0.204 31.538 31.823 -0.135 0.000 1.009 113 V HN 0.555 nan 8.190 nan 0.000 0.436 114 Y N 1.809 122.112 120.300 0.004 0.000 2.519 114 Y HA 0.311 4.864 4.550 0.006 0.000 0.324 114 Y C 1.816 177.720 175.900 0.006 0.000 1.214 114 Y CA -0.211 57.892 58.100 0.004 0.000 1.260 114 Y CB 1.341 39.805 38.460 0.006 0.000 1.311 114 Y HN 0.586 nan 8.280 nan 0.000 0.505 115 S N 0.151 115.961 115.700 0.183 0.000 2.447 115 S HA -0.191 4.283 4.470 0.006 0.000 0.233 115 S C 1.523 176.181 174.600 0.097 0.000 1.006 115 S CA 1.188 59.447 58.200 0.098 0.000 0.957 115 S CB -0.531 62.711 63.200 0.070 0.000 0.773 115 S HN 0.777 nan 8.310 nan 0.000 0.507 116 K N 0.673 121.146 120.400 0.123 0.000 2.515 116 K HA -0.053 4.270 4.320 0.006 0.000 0.196 116 K C 0.324 176.973 176.600 0.081 0.000 1.038 116 K CA 1.422 57.757 56.287 0.079 0.000 0.967 116 K CB -0.211 32.311 32.500 0.037 0.000 0.780 116 K HN 0.224 nan 8.250 nan 0.000 0.483 117 D N 0.954 121.414 120.400 0.099 0.000 2.350 117 D HA 0.098 4.741 4.640 0.006 0.000 0.213 117 D C 0.427 176.760 176.300 0.056 0.000 1.031 117 D CA 0.130 54.178 54.000 0.079 0.000 0.861 117 D CB 0.122 40.975 40.800 0.089 0.000 0.926 117 D HN 0.174 nan 8.370 nan 0.000 0.520 118 L N 0.808 122.060 121.223 0.049 0.000 2.483 118 L HA 0.121 4.465 4.340 0.006 0.000 0.276 118 L C 0.004 176.894 176.870 0.035 0.000 1.213 118 L CA 0.046 54.905 54.840 0.032 0.000 0.843 118 L CB 0.832 42.904 42.059 0.021 0.000 1.107 118 L HN -0.239 nan 8.230 nan 0.000 0.487 119 V N 4.609 124.538 119.914 0.024 0.000 2.419 119 V HA 0.281 4.405 4.120 0.006 0.000 0.287 119 V C 0.221 176.322 176.094 0.011 0.000 1.017 119 V CA -0.529 61.786 62.300 0.026 0.000 0.844 119 V CB 1.572 33.411 31.823 0.028 0.000 1.011 119 V HN 0.484 nan 8.190 nan 0.000 0.429 120 I N 4.677 125.248 120.570 0.002 0.000 2.742 120 I HA -0.012 4.161 4.170 0.006 0.000 0.287 120 I C 1.157 177.272 176.117 -0.002 0.000 1.186 120 I CA 0.576 61.862 61.300 -0.024 0.000 1.417 120 I CB 0.751 38.710 38.000 -0.068 0.000 1.377 120 I HN 0.381 nan 8.210 nan 0.000 0.556 121 V N 4.539 124.454 119.914 0.000 0.000 2.922 121 V HA -0.053 4.070 4.120 0.006 0.000 0.242 121 V C 1.270 177.373 176.094 0.014 0.000 1.094 121 V CA 0.908 63.215 62.300 0.012 0.000 1.106 121 V CB 0.497 32.330 31.823 0.017 0.000 0.799 121 V HN 0.914 nan 8.190 nan 0.000 0.474 122 S N 1.020 116.727 115.700 0.012 0.000 2.606 122 S HA 0.076 4.549 4.470 0.006 0.000 0.257 122 S C 0.038 174.645 174.600 0.012 0.000 1.327 122 S CA -0.140 58.072 58.200 0.020 0.000 0.984 122 S CB 0.304 63.520 63.200 0.028 0.000 0.941 122 S HN 0.453 nan 8.310 nan 0.000 0.576 123 N N 0.555 119.265 118.700 0.017 0.000 2.437 123 N HA 0.256 5.000 4.740 0.006 0.000 0.243 123 N C 0.776 176.293 175.510 0.012 0.000 1.041 123 N CA -0.343 52.716 53.050 0.015 0.000 0.940 123 N CB -0.076 38.421 38.487 0.018 0.000 1.133 123 N HN 0.665 nan 8.380 nan 0.000 0.506 124 L N 3.045 124.272 121.223 0.007 0.000 2.261 124 L HA -0.120 4.223 4.340 0.006 0.000 0.216 124 L C 0.716 177.594 176.870 0.015 0.000 1.114 124 L CA 0.490 55.332 54.840 0.003 0.000 0.777 124 L CB -0.454 41.612 42.059 0.012 0.000 0.910 124 L HN 0.760 nan 8.230 nan 0.000 0.440 125 M N -0.509 119.103 119.600 0.019 0.000 2.537 125 M HA -0.199 4.285 4.480 0.006 0.000 0.205 125 M C 1.019 177.331 176.300 0.021 0.000 0.450 125 M CA 0.778 56.089 55.300 0.019 0.000 0.553 125 M CB -2.761 29.849 32.600 0.016 0.000 2.046 125 M HN 0.512 nan 8.290 nan 0.000 0.797 126 G N 1.282 110.098 108.800 0.028 0.000 2.258 126 G HA2 -0.316 3.648 3.960 0.006 0.000 0.274 126 G HA3 -0.316 3.648 3.960 0.006 0.000 0.274 126 G C 0.175 175.095 174.900 0.033 0.000 1.021 126 G CA 1.071 46.190 45.100 0.032 0.000 0.798 126 G HN 0.846 nan 8.290 nan 0.000 0.507 127 R N -1.056 119.465 120.500 0.036 0.000 2.514 127 R HA 0.544 4.888 4.340 0.006 0.000 0.301 127 R C -0.458 175.878 176.300 0.059 0.000 0.962 127 R CA -1.176 54.945 56.100 0.035 0.000 0.882 127 R CB 0.952 31.264 30.300 0.021 0.000 1.143 127 R HN 0.010 nan 8.270 nan 0.000 0.452 128 N N 3.160 121.900 118.700 0.067 0.000 2.416 128 N HA 0.179 4.923 4.740 0.006 0.000 0.271 128 N C -0.942 174.630 175.510 0.103 0.000 1.245 128 N CA 0.085 53.202 53.050 0.111 0.000 0.940 128 N CB 0.099 38.633 38.487 0.079 0.000 1.175 128 N HN 0.714 nan 8.380 nan 0.000 0.483 129 I N 1.038 121.674 120.570 0.110 0.000 2.785 129 I HA 0.322 4.495 4.170 0.006 0.000 0.293 129 I C -0.151 175.905 176.117 -0.102 0.000 1.446 129 I CA -0.478 60.838 61.300 0.026 0.000 1.028 129 I CB 1.348 39.350 38.000 0.003 0.000 1.349 129 I HN 0.597 nan 8.210 nan 0.000 0.438 130 G N 6.202 114.963 108.800 -0.066 0.000 2.374 130 G HA2 -0.202 3.762 3.960 0.006 0.000 0.289 130 G HA3 -0.202 3.762 3.960 0.006 0.000 0.289 130 G C -0.701 174.035 174.900 -0.274 0.000 1.004 130 G CA 0.014 45.038 45.100 -0.127 0.000 1.292 130 G HN 0.772 nan 8.290 nan 0.000 0.502 131 H N 0.556 119.634 119.070 0.014 0.000 2.823 131 H HA 0.288 4.848 4.556 0.007 0.000 0.332 131 H C -2.411 172.923 175.328 0.011 0.000 0.980 131 H CA -1.874 54.181 56.048 0.012 0.000 1.286 131 H CB 2.141 31.910 29.762 0.012 0.000 1.541 131 H HN 0.117 nan 8.280 nan 0.000 0.521 132 P HA -0.100 nan 4.420 nan 0.000 0.253 132 P C 0.427 177.774 177.300 0.078 0.000 1.159 132 P CA 0.586 63.731 63.100 0.075 0.000 0.779 132 P CB 0.197 31.938 31.700 0.067 0.000 0.745 133 I N 5.399 126.005 120.570 0.061 0.000 2.556 133 I HA 0.093 4.266 4.170 0.006 0.000 0.284 133 I C 0.757 176.894 176.117 0.034 0.000 1.114 133 I CA 0.421 61.749 61.300 0.048 0.000 1.418 133 I CB 0.192 38.217 38.000 0.042 0.000 1.394 133 I HN 0.244 nan 8.210 nan 0.000 0.552 134 I N 6.784 127.368 120.570 0.023 0.000 2.468 134 I HA 0.199 4.373 4.170 0.006 0.000 0.285 134 I C 0.221 176.340 176.117 0.004 0.000 1.039 134 I CA -0.279 61.028 61.300 0.011 0.000 1.074 134 I CB 1.671 39.671 38.000 0.001 0.000 1.228 134 I HN 0.581 nan 8.210 nan 0.000 0.436 135 Q N 2.015 121.819 119.800 0.006 0.000 2.189 135 Q HA 0.131 4.475 4.340 0.006 0.000 0.223 135 Q C 0.226 176.225 176.000 -0.001 0.000 0.828 135 Q CA -0.397 55.408 55.803 0.004 0.000 0.967 135 Q CB 0.870 29.615 28.738 0.011 0.000 1.139 135 Q HN 0.600 nan 8.270 nan 0.000 0.497 136 D N 1.755 122.151 120.400 -0.007 0.000 2.278 136 D HA -0.125 4.519 4.640 0.006 0.000 0.234 136 D C 0.848 177.136 176.300 -0.020 0.000 1.344 136 D CA 0.772 54.763 54.000 -0.016 0.000 0.892 136 D CB 0.865 41.641 40.800 -0.039 0.000 1.204 136 D HN 0.045 nan 8.370 nan 0.000 0.489 137 K N 0.132 120.517 120.400 -0.024 0.000 2.190 137 K HA 0.003 4.327 4.320 0.006 0.000 0.202 137 K C 1.548 178.127 176.600 -0.036 0.000 1.045 137 K CA 0.361 56.634 56.287 -0.022 0.000 0.976 137 K CB 0.050 32.541 32.500 -0.015 0.000 0.849 137 K HN 0.327 nan 8.250 nan 0.000 0.468 138 E N -0.008 120.161 120.200 -0.052 0.000 2.427 138 E HA 0.067 4.421 4.350 0.006 0.000 0.196 138 E C 0.364 176.903 176.600 -0.102 0.000 1.028 138 E CA 0.467 56.822 56.400 -0.075 0.000 0.864 138 E CB 0.299 29.945 29.700 -0.090 0.000 0.813 138 E HN 0.576 nan 8.360 nan 0.000 0.514 139 G N 2.189 110.934 108.800 -0.093 0.000 2.248 139 G HA2 -0.224 3.740 3.960 0.006 0.000 0.263 139 G HA3 -0.224 3.740 3.960 0.006 0.000 0.263 139 G C -0.464 174.342 174.900 -0.155 0.000 1.082 139 G CA -0.227 44.816 45.100 -0.095 0.000 0.863 139 G HN 0.200 nan 8.290 nan 0.000 0.495 140 N N 0.692 119.265 118.700 -0.211 0.000 2.813 140 N HA 0.374 5.117 4.740 0.006 0.000 0.282 140 N C 0.827 176.293 175.510 -0.074 0.000 1.748 140 N CA 0.170 53.003 53.050 -0.362 0.000 0.860 140 N CB 1.071 38.953 38.487 -1.009 0.000 1.204 140 N HN 0.616 nan 8.380 nan 0.000 0.490 141 G N 0.781 109.584 108.800 0.004 0.000 2.138 141 G HA2 0.214 4.177 3.960 0.006 0.000 0.263 141 G HA3 0.214 4.177 3.960 0.006 0.000 0.263 141 G C 0.610 175.586 174.900 0.127 0.000 1.103 141 G CA 0.311 45.447 45.100 0.059 0.000 1.014 141 G HN 0.279 nan 8.290 nan 0.000 0.418 142 V N 1.749 121.738 119.914 0.124 0.000 3.627 142 V HA -0.229 3.894 4.120 0.006 0.000 0.518 142 V C 0.129 176.326 176.094 0.173 0.000 0.682 142 V CA 0.394 62.766 62.300 0.119 0.000 2.073 142 V CB -0.511 31.350 31.823 0.064 0.000 2.489 142 V HN 1.120 nan 8.190 nan 0.000 0.513 143 L N 5.905 127.181 121.223 0.089 0.000 2.272 143 L HA 0.534 4.877 4.340 0.006 0.000 0.284 143 L C 0.667 177.494 176.870 -0.072 0.000 1.045 143 L CA 0.254 55.064 54.840 -0.050 0.000 0.842 143 L CB 0.521 42.552 42.059 -0.047 0.000 1.224 143 L HN 0.564 nan 8.230 nan 0.000 0.430 144 I N 2.871 123.380 120.570 -0.101 0.000 2.162 144 I HA -0.058 4.116 4.170 0.006 0.000 0.238 144 I C 0.940 177.006 176.117 -0.084 0.000 1.076 144 I CA 0.983 62.247 61.300 -0.061 0.000 1.353 144 I CB -0.009 37.963 38.000 -0.047 0.000 1.063 144 I HN 0.666 nan 8.210 nan 0.000 0.408 145 C N -0.477 118.738 119.300 -0.142 0.000 3.321 145 C HA 0.459 4.923 4.460 0.006 0.000 0.329 145 C C -1.625 173.261 174.990 -0.172 0.000 1.394 145 C CA -0.890 58.043 59.018 -0.142 0.000 1.291 145 C CB 1.737 29.408 27.740 -0.114 0.000 1.606 145 C HN 0.217 nan 8.230 nan 0.000 0.463 146 K N 2.256 122.567 120.400 -0.148 0.000 2.371 146 K HA 0.805 5.128 4.320 0.006 0.000 0.251 146 K C -1.363 175.166 176.600 -0.119 0.000 0.934 146 K CA -0.415 55.789 56.287 -0.138 0.000 0.798 146 K CB 1.770 34.196 32.500 -0.122 0.000 1.204 146 K HN 0.562 nan 8.250 nan 0.000 0.427 147 L N 1.383 122.537 121.223 -0.115 0.000 2.319 147 L HA 0.573 4.917 4.340 0.006 0.000 0.267 147 L C 0.539 177.336 176.870 -0.123 0.000 1.011 147 L CA -1.132 53.636 54.840 -0.119 0.000 0.818 147 L CB 1.729 43.709 42.059 -0.131 0.000 1.316 147 L HN 0.548 nan 8.230 nan 0.000 0.432 148 R N 0.293 120.715 120.500 -0.129 0.000 2.544 148 R HA 0.304 4.648 4.340 0.006 0.000 0.205 148 R C 1.194 177.399 176.300 -0.160 0.000 1.324 148 R CA -0.514 55.514 56.100 -0.120 0.000 1.008 148 R CB 0.508 30.751 30.300 -0.095 0.000 2.138 148 R HN 0.546 nan 8.270 nan 0.000 0.514 149 K N -0.430 119.889 120.400 -0.135 0.000 1.975 149 K HA -0.149 4.175 4.320 0.006 0.000 0.225 149 K C 1.073 177.513 176.600 -0.266 0.000 1.050 149 K CA 1.998 58.194 56.287 -0.152 0.000 0.992 149 K CB -0.557 31.886 32.500 -0.095 0.000 0.738 149 K HN 0.618 nan 8.250 nan 0.000 0.446 150 G N 1.551 110.207 108.800 -0.241 0.000 4.928 150 G HA2 0.169 4.132 3.960 0.006 0.000 0.321 150 G HA3 0.169 4.132 3.960 0.006 0.000 0.321 150 G C -0.842 173.909 174.900 -0.249 0.000 1.455 150 G CA -0.400 44.473 45.100 -0.378 0.000 1.081 150 G HN 0.170 nan 8.290 nan 0.000 0.569 151 Q N 0.457 120.079 119.800 -0.297 0.000 2.230 151 Q HA 0.440 4.783 4.340 0.006 0.000 0.253 151 Q C -0.619 175.371 176.000 -0.017 0.000 0.919 151 Q CA -0.304 55.433 55.803 -0.109 0.000 0.908 151 Q CB 2.242 30.917 28.738 -0.105 0.000 1.245 151 Q HN 0.395 nan 8.270 nan 0.000 0.437 152 E N 1.117 121.381 120.200 0.106 0.000 2.244 152 E HA 0.608 4.961 4.350 0.006 0.000 0.266 152 E C -1.465 175.183 176.600 0.080 0.000 0.914 152 E CA -0.922 55.586 56.400 0.181 0.000 0.794 152 E CB 1.794 31.616 29.700 0.203 0.000 1.210 152 E HN 0.191 nan 8.360 nan 0.000 0.414 153 L N 2.239 123.509 121.223 0.078 0.000 2.611 153 L HA 0.323 4.667 4.340 0.006 0.000 0.263 153 L C -1.682 175.212 176.870 0.040 0.000 0.969 153 L CA -0.083 54.780 54.840 0.038 0.000 0.894 153 L CB 1.263 43.331 42.059 0.015 0.000 1.229 153 L HN 0.343 nan 8.230 nan 0.000 0.416 154 K N 5.654 126.072 120.400 0.030 0.000 2.572 154 K HA 0.703 5.027 4.320 0.006 0.000 0.244 154 K C -1.444 175.166 176.600 0.017 0.000 0.965 154 K CA -0.417 55.885 56.287 0.024 0.000 0.943 154 K CB 0.873 33.385 32.500 0.020 0.000 1.154 154 K HN 0.600 nan 8.250 nan 0.000 0.447 155 L N 1.228 122.459 121.223 0.014 0.000 2.271 155 L HA 0.677 5.020 4.340 0.006 0.000 0.265 155 L C -0.377 176.498 176.870 0.008 0.000 1.013 155 L CA -1.068 53.777 54.840 0.010 0.000 0.820 155 L CB 2.378 44.441 42.059 0.006 0.000 1.352 155 L HN 0.463 nan 8.230 nan 0.000 0.443 156 T N -0.291 114.265 114.554 0.004 0.000 3.355 156 T HA 0.344 4.698 4.350 0.006 0.000 0.324 156 T C -0.803 173.890 174.700 -0.011 0.000 0.932 156 T CA -0.513 61.589 62.100 0.003 0.000 1.032 156 T CB 0.765 69.642 68.868 0.015 0.000 1.027 156 T HN 0.517 nan 8.240 nan 0.000 0.456 157 C N 2.138 121.423 119.300 -0.024 0.000 2.399 157 C HA 0.869 5.333 4.460 0.006 0.000 0.348 157 C C 0.352 175.297 174.990 -0.074 0.000 1.183 157 C CA -0.852 58.137 59.018 -0.048 0.000 2.023 157 C CB 0.968 28.678 27.740 -0.051 0.000 2.361 157 C HN 0.704 nan 8.230 nan 0.000 0.521 158 V N 2.220 122.065 119.914 -0.114 0.000 2.325 158 V HA 0.560 4.683 4.120 0.006 0.000 0.280 158 V C 0.456 176.484 176.094 -0.111 0.000 1.016 158 V CA -0.162 62.033 62.300 -0.176 0.000 0.818 158 V CB 0.902 32.489 31.823 -0.394 0.000 1.019 158 V HN 1.103 nan 8.190 nan 0.000 0.434 159 A N 5.878 128.660 122.820 -0.065 0.000 2.409 159 A HA 0.695 5.018 4.320 0.006 0.000 0.262 159 A C 0.131 177.748 177.584 0.055 0.000 1.113 159 A CA -0.146 51.884 52.037 -0.011 0.000 0.790 159 A CB 0.382 19.374 19.000 -0.014 0.000 1.046 159 A HN 0.791 nan 8.150 nan 0.000 0.496 160 K N 1.288 121.792 120.400 0.172 0.000 2.395 160 K HA 0.407 4.730 4.320 0.006 0.000 0.245 160 K C -0.615 176.203 176.600 0.363 0.000 1.017 160 K CA -0.969 55.455 56.287 0.229 0.000 0.852 160 K CB 2.161 34.797 32.500 0.227 0.000 1.311 160 K HN 0.676 nan 8.250 nan 0.000 0.452 161 K N 0.537 121.069 120.400 0.221 0.000 2.298 161 K HA 0.329 4.653 4.320 0.006 0.000 0.280 161 K C -0.382 176.193 176.600 -0.042 0.000 1.032 161 K CA 0.008 56.380 56.287 0.141 0.000 0.958 161 K CB 0.681 33.165 32.500 -0.027 0.000 0.978 161 K HN 0.785 nan 8.250 nan 0.000 0.472 162 G N 2.891 111.368 108.800 -0.538 0.000 2.600 162 G HA2 0.536 4.499 3.960 0.006 0.000 0.293 162 G HA3 0.536 4.499 3.960 0.006 0.000 0.293 162 G C -1.403 172.901 174.900 -0.994 0.000 1.408 162 G CA -0.914 43.194 45.100 -1.652 0.000 0.782 162 G HN 0.691 nan 8.290 nan 0.000 0.482 163 I N -3.177 116.970 120.570 -0.705 0.000 2.865 163 I HA 0.719 4.892 4.170 0.006 0.000 0.302 163 I C 1.200 177.395 176.117 0.131 0.000 1.140 163 I CA -0.838 60.397 61.300 -0.108 0.000 1.021 163 I CB 2.044 39.996 38.000 -0.080 0.000 1.233 163 I HN 0.804 nan 8.210 nan 0.000 0.427 164 A N 3.318 126.253 122.820 0.191 0.000 2.054 164 A HA -0.212 4.111 4.320 0.006 0.000 0.223 164 A C 2.071 179.737 177.584 0.136 0.000 1.169 164 A CA 2.043 54.195 52.037 0.193 0.000 0.655 164 A CB -0.729 18.343 19.000 0.119 0.000 0.812 164 A HN 0.866 nan 8.150 nan 0.000 0.462 165 K N -0.927 119.517 120.400 0.073 0.000 2.062 165 K HA -0.101 4.223 4.320 0.006 0.000 0.205 165 K C 2.008 178.644 176.600 0.060 0.000 1.051 165 K CA 1.382 57.690 56.287 0.036 0.000 0.941 165 K CB -0.139 32.355 32.500 -0.009 0.000 0.719 165 K HN 0.611 nan 8.250 nan 0.000 0.440 166 E N -0.701 119.546 120.200 0.079 0.000 2.152 166 E HA -0.098 4.255 4.350 0.006 0.000 0.192 166 E C 0.066 176.874 176.600 0.348 0.000 0.983 166 E CA 0.899 57.386 56.400 0.145 0.000 0.818 166 E CB 0.187 29.928 29.700 0.069 0.000 0.758 166 E HN 0.238 nan 8.360 nan 0.000 0.467 167 H N -3.188 116.092 119.070 0.351 0.000 3.094 167 H HA 0.304 4.863 4.556 0.006 0.000 0.346 167 H C -0.214 175.267 175.328 0.255 0.000 1.238 167 H CA 0.236 56.465 56.048 0.302 0.000 1.209 167 H CB 1.353 31.299 29.762 0.306 0.000 1.911 167 H HN -0.080 nan 8.280 nan 0.000 0.540 168 A N 3.470 126.299 122.820 0.015 0.000 2.066 168 A HA -0.108 4.215 4.320 0.006 0.000 0.218 168 A C 2.006 179.729 177.584 0.232 0.000 1.157 168 A CA 1.324 53.424 52.037 0.104 0.000 0.670 168 A CB -0.523 18.453 19.000 -0.041 0.000 0.804 168 A HN 0.757 nan 8.150 nan 0.000 0.453 169 K N -1.547 119.127 120.400 0.457 0.000 2.152 169 K HA -0.184 4.140 4.320 0.006 0.000 0.206 169 K C 1.199 177.789 176.600 -0.017 0.000 1.048 169 K CA 1.289 57.597 56.287 0.035 0.000 0.933 169 K CB -0.319 31.967 32.500 -0.356 0.000 0.721 169 K HN 0.596 nan 8.250 nan 0.000 0.447 170 W N 2.631 123.999 121.300 0.113 0.000 3.377 170 W HA 0.217 4.879 4.660 0.003 0.000 0.277 170 W C 0.387 176.942 176.519 0.060 0.000 1.311 170 W CA 0.176 57.563 57.345 0.070 0.000 1.703 170 W CB -0.436 29.070 29.460 0.078 0.000 1.095 170 W HN 0.147 nan 8.180 nan 0.000 0.715 171 G N 1.786 110.723 108.800 0.228 0.000 2.372 171 G HA2 0.263 4.227 3.960 0.006 0.000 0.283 171 G HA3 0.263 4.227 3.960 0.006 0.000 0.283 171 G C -1.408 173.562 174.900 0.116 0.000 1.177 171 G CA -0.679 44.512 45.100 0.152 0.000 0.842 171 G HN -0.113 nan 8.290 nan 0.000 0.503 172 P HA 0.112 nan 4.420 nan 0.000 0.244 172 P C 1.663 179.003 177.300 0.067 0.000 1.191 172 P CA 0.585 63.735 63.100 0.083 0.000 0.829 172 P CB 0.818 32.568 31.700 0.084 0.000 1.008 173 A N 0.971 123.831 122.820 0.067 0.000 1.902 173 A HA 0.180 4.503 4.320 0.006 0.000 0.217 173 A C 1.834 179.447 177.584 0.050 0.000 1.181 173 A CA 2.621 54.694 52.037 0.059 0.000 0.623 173 A CB -1.245 17.790 19.000 0.058 0.000 0.818 173 A HN 0.333 nan 8.150 nan 0.000 0.443 174 A N -2.003 120.844 122.820 0.044 0.000 4.785 174 A HA 0.091 4.415 4.320 0.006 0.000 0.313 174 A C 0.972 178.575 177.584 0.031 0.000 1.980 174 A CA 2.027 54.086 52.037 0.035 0.000 0.726 174 A CB -1.758 17.263 19.000 0.034 0.000 1.312 174 A HN 2.409 nan 8.150 nan 0.000 0.384 175 A N -0.731 122.108 122.820 0.032 0.000 2.422 175 A HA 0.732 5.056 4.320 0.006 0.000 0.302 175 A C -0.652 176.951 177.584 0.033 0.000 1.041 175 A CA 0.178 52.232 52.037 0.028 0.000 0.708 175 A CB 1.027 20.041 19.000 0.023 0.000 1.257 175 A HN 1.243 nan 8.150 nan 0.000 0.414 176 I N 2.697 123.289 120.570 0.036 0.000 2.411 176 I HA 0.239 4.412 4.170 0.006 0.000 0.284 176 I C 0.119 176.279 176.117 0.071 0.000 1.012 176 I CA -0.297 61.032 61.300 0.049 0.000 1.119 176 I CB 1.689 39.726 38.000 0.062 0.000 1.261 176 I HN 0.722 nan 8.210 nan 0.000 0.448 177 E N 5.867 126.102 120.200 0.059 0.000 2.392 177 E HA 0.399 4.753 4.350 0.006 0.000 0.256 177 E C -1.013 175.707 176.600 0.200 0.000 1.145 177 E CA -0.161 56.291 56.400 0.087 0.000 0.929 177 E CB 1.582 31.299 29.700 0.028 0.000 0.998 177 E HN 0.462 nan 8.360 nan 0.000 0.442 178 F N 0.500 120.459 119.950 0.014 0.000 2.770 178 F HA 0.175 4.706 4.527 0.006 0.000 0.334 178 F C -1.412 174.459 175.800 0.119 0.000 1.116 178 F CA -0.287 57.758 58.000 0.073 0.000 1.152 178 F CB 1.190 40.233 39.000 0.072 0.000 1.418 178 F HN 0.475 nan 8.300 nan 0.000 0.618 179 E N 4.783 125.048 120.200 0.109 0.000 2.383 179 E HA 0.571 4.925 4.350 0.006 0.000 0.275 179 E C -2.056 174.648 176.600 0.173 0.000 0.918 179 E CA -0.879 55.592 56.400 0.118 0.000 0.764 179 E CB 2.830 32.520 29.700 -0.017 0.000 1.252 179 E HN 0.556 nan 8.360 nan 0.000 0.449 180 Y N 0.744 121.083 120.300 0.064 0.000 2.436 180 Y HA 0.426 4.980 4.550 0.006 0.000 0.327 180 Y C -1.081 174.809 175.900 -0.017 0.000 1.138 180 Y CA -1.179 56.925 58.100 0.008 0.000 1.042 180 Y CB 1.127 39.520 38.460 -0.112 0.000 1.302 180 Y HN 0.599 nan 8.280 nan 0.000 0.439 181 D N 4.235 124.728 120.400 0.155 0.000 2.872 181 D HA -0.132 4.511 4.640 0.006 0.000 0.248 181 D C -1.819 174.439 176.300 -0.071 0.000 1.104 181 D CA 0.831 54.876 54.000 0.074 0.000 0.784 181 D CB 0.060 40.920 40.800 0.101 0.000 1.036 181 D HN 0.492 nan 8.370 nan 0.000 0.426 182 P HA -0.166 nan 4.420 nan 0.000 0.216 182 P C 0.555 177.618 177.300 -0.395 0.000 1.154 182 P CA 1.405 64.273 63.100 -0.387 0.000 0.865 182 P CB -0.068 31.280 31.700 -0.588 0.000 0.789 183 W N 0.039 121.313 121.300 -0.042 0.000 2.381 183 W HA 0.320 4.983 4.660 0.006 0.000 0.329 183 W C 1.027 177.556 176.519 0.017 0.000 1.157 183 W CA -0.695 56.646 57.345 -0.006 0.000 1.240 183 W CB -0.302 29.157 29.460 -0.001 0.000 1.199 183 W HN -0.192 nan 8.180 nan 0.000 0.579 184 N N 2.322 121.176 118.700 0.257 0.000 3.254 184 N HA 0.026 4.770 4.740 0.006 0.000 0.308 184 N C 0.796 176.417 175.510 0.185 0.000 1.281 184 N CA 0.239 53.393 53.050 0.175 0.000 1.212 184 N CB -0.041 38.559 38.487 0.190 0.000 1.478 184 N HN 0.373 nan 8.380 nan 0.000 0.548 185 K N -0.137 120.382 120.400 0.197 0.000 2.097 185 K HA -0.055 4.268 4.320 0.006 0.000 0.205 185 K C 1.173 177.902 176.600 0.215 0.000 1.050 185 K CA 0.735 57.133 56.287 0.185 0.000 0.938 185 K CB 0.103 32.684 32.500 0.136 0.000 0.718 185 K HN 0.204 nan 8.250 nan 0.000 0.442 186 L N 1.547 122.851 121.223 0.133 0.000 2.456 186 L HA -0.043 4.301 4.340 0.006 0.000 0.224 186 L C 0.209 177.224 176.870 0.242 0.000 1.148 186 L CA 1.381 56.275 54.840 0.089 0.000 0.825 186 L CB -0.470 41.474 42.059 -0.192 0.000 0.937 186 L HN 0.138 nan 8.230 nan 0.000 0.450 187 K N -0.563 119.960 120.400 0.204 0.000 3.035 187 K HA -0.286 4.038 4.320 0.006 0.000 0.262 187 K C 0.604 177.323 176.600 0.198 0.000 1.024 187 K CA 0.719 57.085 56.287 0.131 0.000 0.748 187 K CB -1.745 30.737 32.500 -0.031 0.000 1.247 187 K HN 0.577 nan 8.250 nan 0.000 0.482 188 H N -0.864 118.240 119.070 0.056 0.000 2.543 188 H HA 0.031 4.590 4.556 0.006 0.000 0.269 188 H C 0.255 175.548 175.328 -0.059 0.000 1.005 188 H CA 0.370 56.450 56.048 0.052 0.000 1.146 188 H CB 0.561 30.413 29.762 0.150 0.000 1.353 188 H HN 0.173 nan 8.280 nan 0.000 0.595 189 T N -0.552 113.976 114.554 -0.043 0.000 2.821 189 T HA 0.086 4.440 4.350 0.006 0.000 0.306 189 T C -1.382 173.176 174.700 -0.236 0.000 1.313 189 T CA -0.896 61.070 62.100 -0.223 0.000 1.012 189 T CB 2.802 71.366 68.868 -0.506 0.000 1.298 189 T HN 0.035 nan 8.240 nan 0.000 0.502 190 D N 0.880 121.148 120.400 -0.221 0.000 2.421 190 D HA 0.309 4.952 4.640 0.006 0.000 0.254 190 D C -0.898 175.371 176.300 -0.050 0.000 1.238 190 D CA -0.430 53.517 54.000 -0.088 0.000 0.919 190 D CB 0.332 41.132 40.800 -0.001 0.000 1.152 190 D HN 0.388 nan 8.370 nan 0.000 0.552 191 Y N 1.104 121.423 120.300 0.032 0.000 2.683 191 Y HA 0.039 4.593 4.550 0.006 0.000 0.340 191 Y C 0.563 176.751 175.900 0.481 0.000 1.245 191 Y CA -0.180 57.980 58.100 0.099 0.000 1.485 191 Y CB 0.618 39.009 38.460 -0.115 0.000 1.328 191 Y HN 0.402 nan 8.280 nan 0.000 0.603 192 W N 6.397 128.141 121.300 0.740 0.000 2.331 192 W HA 0.409 5.073 4.660 0.006 0.000 0.306 192 W C -1.257 175.595 176.519 0.556 0.000 1.162 192 W CA -0.836 56.811 57.345 0.504 0.000 1.232 192 W CB 0.262 29.965 29.460 0.405 0.000 1.235 192 W HN 0.453 nan 8.180 nan 0.000 0.479 193 Y N 2.048 122.296 120.300 -0.086 0.000 2.665 193 Y HA 0.568 5.122 4.550 0.006 0.000 0.336 193 Y C 0.289 175.874 175.900 -0.524 0.000 1.085 193 Y CA -1.263 56.761 58.100 -0.126 0.000 1.096 193 Y CB 1.530 40.009 38.460 0.032 0.000 1.301 193 Y HN 0.479 nan 8.280 nan 0.000 0.493 194 E N -0.777 119.412 120.200 -0.020 0.000 2.474 194 E HA 0.141 4.495 4.350 0.006 0.000 0.215 194 E C 0.258 176.917 176.600 0.098 0.000 0.867 194 E CA 0.423 56.764 56.400 -0.098 0.000 1.135 194 E CB 0.852 30.553 29.700 0.002 0.000 1.147 194 E HN 0.903 nan 8.360 nan 0.000 0.534 195 Q N -0.938 119.008 119.800 0.244 0.000 2.039 195 Q HA 0.052 4.396 4.340 0.006 0.000 0.153 195 Q C -0.999 175.023 176.000 0.037 0.000 0.617 195 Q CA -0.045 55.855 55.803 0.160 0.000 0.885 195 Q CB 1.044 29.822 28.738 0.067 0.000 1.090 195 Q HN -0.122 nan 8.270 nan 0.000 0.300 196 D N 0.215 120.622 120.400 0.011 0.000 2.505 196 D HA 0.173 4.817 4.640 0.006 0.000 0.250 196 D C 0.296 176.594 176.300 -0.003 0.000 1.164 196 D CA 0.045 53.999 54.000 -0.077 0.000 0.870 196 D CB 1.630 42.409 40.800 -0.035 0.000 1.160 196 D HN 0.251 nan 8.370 nan 0.000 0.549 197 S N 2.031 117.700 115.700 -0.052 0.000 2.500 197 S HA -0.109 4.365 4.470 0.006 0.000 0.239 197 S C 1.646 176.341 174.600 0.157 0.000 0.989 197 S CA 0.788 59.117 58.200 0.216 0.000 0.951 197 S CB 0.094 63.444 63.200 0.249 0.000 0.759 197 S HN 0.395 nan 8.310 nan 0.000 0.523 198 A N 1.653 124.496 122.820 0.038 0.000 2.030 198 A HA 0.255 4.578 4.320 0.006 0.000 0.215 198 A C 2.141 179.748 177.584 0.039 0.000 1.164 198 A CA 0.445 52.498 52.037 0.027 0.000 0.697 198 A CB -0.108 18.905 19.000 0.022 0.000 0.827 198 A HN 0.514 nan 8.150 nan 0.000 0.457 199 K N -0.448 119.971 120.400 0.032 0.000 2.323 199 K HA 0.066 4.390 4.320 0.006 0.000 0.197 199 K C 1.406 178.012 176.600 0.010 0.000 1.043 199 K CA 0.869 57.169 56.287 0.020 0.000 0.997 199 K CB 0.199 32.706 32.500 0.012 0.000 0.807 199 K HN 0.519 nan 8.250 nan 0.000 0.497 200 E N -0.235 119.972 120.200 0.012 0.000 2.140 200 E HA -0.030 4.323 4.350 0.006 0.000 0.191 200 E C -0.271 176.241 176.600 -0.148 0.000 0.973 200 E CA 0.347 56.705 56.400 -0.070 0.000 0.829 200 E CB 0.189 29.846 29.700 -0.072 0.000 0.781 200 E HN 0.144 nan 8.360 nan 0.000 0.466 201 W N 2.176 123.439 121.300 -0.061 0.000 2.316 201 W HA 0.244 4.908 4.660 0.006 0.000 0.311 201 W C -1.876 174.558 176.519 -0.142 0.000 1.217 201 W CA -2.071 55.197 57.345 -0.129 0.000 1.199 201 W CB 0.367 29.616 29.460 -0.352 0.000 1.202 201 W HN -0.042 nan 8.180 nan 0.000 0.528 202 P HA -0.060 nan 4.420 nan 0.000 0.273 202 P C -1.126 176.162 177.300 -0.022 0.000 1.258 202 P CA -0.176 62.954 63.100 0.049 0.000 0.802 202 P CB 0.449 32.182 31.700 0.054 0.000 1.040 203 Q N 0.027 119.783 119.800 -0.074 0.000 2.309 203 Q HA 0.378 4.721 4.340 0.006 0.000 0.270 203 Q C -0.755 175.135 176.000 -0.183 0.000 1.023 203 Q CA -0.568 55.125 55.803 -0.184 0.000 0.758 203 Q CB 0.845 29.488 28.738 -0.158 0.000 1.247 203 Q HN 0.523 nan 8.270 nan 0.000 0.455 204 S N 2.484 118.033 115.700 -0.251 0.000 2.572 204 S HA 0.076 4.549 4.470 0.006 0.000 0.279 204 S C 0.969 175.447 174.600 -0.203 0.000 1.341 204 S CA -0.380 57.693 58.200 -0.211 0.000 1.043 204 S CB 1.471 64.519 63.200 -0.253 0.000 0.887 204 S HN 0.863 nan 8.310 nan 0.000 0.516 205 K N 2.093 122.421 120.400 -0.121 0.000 2.074 205 K HA -0.226 4.097 4.320 0.006 0.000 0.209 205 K C 1.368 177.938 176.600 -0.050 0.000 1.048 205 K CA 1.857 58.116 56.287 -0.046 0.000 0.926 205 K CB -0.389 32.108 32.500 -0.005 0.000 0.713 205 K HN 0.691 nan 8.250 nan 0.000 0.444 206 N N 0.642 119.210 118.700 -0.219 0.000 2.503 206 N HA -0.177 4.566 4.740 0.006 0.000 0.189 206 N C 1.598 176.927 175.510 -0.303 0.000 1.048 206 N CA 1.015 53.816 53.050 -0.414 0.000 0.905 206 N CB -0.584 37.344 38.487 -0.931 0.000 0.951 206 N HN 0.325 nan 8.380 nan 0.000 0.446 207 C N 0.646 119.765 119.300 -0.301 0.000 2.446 207 C HA -0.054 4.409 4.460 0.006 0.000 0.277 207 C C 2.591 177.691 174.990 0.183 0.000 1.275 207 C CA 0.105 58.945 59.018 -0.298 0.000 1.727 207 C CB -0.862 26.383 27.740 -0.824 0.000 2.010 207 C HN 0.526 nan 8.230 nan 0.000 0.486 208 E N -0.471 119.815 120.200 0.144 0.000 2.233 208 E HA -0.242 4.112 4.350 0.006 0.000 0.199 208 E C 0.616 177.260 176.600 0.073 0.000 1.004 208 E CA 1.405 57.880 56.400 0.124 0.000 0.819 208 E CB -0.096 29.637 29.700 0.054 0.000 0.738 208 E HN 0.803 nan 8.360 nan 0.000 0.478 209 Y N 0.169 120.534 120.300 0.108 0.000 2.537 209 Y HA 0.334 4.887 4.550 0.006 0.000 0.303 209 Y C 0.038 176.064 175.900 0.210 0.000 1.176 209 Y CA 0.211 58.412 58.100 0.168 0.000 1.273 209 Y CB 0.419 39.039 38.460 0.267 0.000 1.110 209 Y HN -0.040 nan 8.280 nan 0.000 0.518 210 E N -0.595 119.804 120.200 0.332 0.000 2.390 210 E HA 0.181 4.534 4.350 0.006 0.000 0.280 210 E C -1.565 175.191 176.600 0.259 0.000 0.992 210 E CA -0.769 55.823 56.400 0.320 0.000 0.790 210 E CB 1.408 31.350 29.700 0.403 0.000 1.248 210 E HN -0.033 nan 8.360 nan 0.000 0.447 211 D N 2.777 123.226 120.400 0.083 0.000 2.302 211 D HA 0.232 4.875 4.640 0.006 0.000 0.248 211 D C -2.105 173.966 176.300 -0.382 0.000 1.094 211 D CA -1.206 52.737 54.000 -0.096 0.000 0.897 211 D CB 1.306 42.057 40.800 -0.081 0.000 1.200 211 D HN 0.188 nan 8.370 nan 0.000 0.429 212 P HA -0.004 nan 4.420 nan 0.000 0.278 212 P C -1.749 175.201 177.300 -0.583 0.000 1.268 212 P CA -0.345 62.109 63.100 -1.076 0.000 0.813 212 P CB 0.030 31.253 31.700 -0.795 0.000 1.180 213 P HA 0.000 nan 4.420 nan 0.000 0.257 213 P C -0.746 176.476 177.300 -0.130 0.000 1.241 213 P CA 0.522 63.505 63.100 -0.195 0.000 0.816 213 P CB -0.020 31.620 31.700 -0.100 0.000 1.150 214 N N 1.687 120.297 118.700 -0.151 0.000 2.482 214 N HA -0.125 4.619 4.740 0.006 0.000 0.288 214 N C 0.734 176.205 175.510 -0.064 0.000 1.319 214 N CA 0.923 53.913 53.050 -0.100 0.000 0.671 214 N CB -0.809 37.627 38.487 -0.084 0.000 0.911 214 N HN 0.342 nan 8.380 nan 0.000 0.531 215 E N 0.943 121.108 120.200 -0.059 0.000 2.664 215 E HA -0.311 4.042 4.350 0.006 0.000 0.227 215 E C 1.659 178.249 176.600 -0.016 0.000 0.865 215 E CA 2.264 58.643 56.400 -0.035 0.000 1.109 215 E CB -0.729 28.952 29.700 -0.032 0.000 1.171 215 E HN 0.703 nan 8.360 nan 0.000 0.511 216 G N 1.393 110.185 108.800 -0.014 0.000 2.687 216 G HA2 -0.152 3.812 3.960 0.006 0.000 0.209 216 G HA3 -0.152 3.812 3.960 0.006 0.000 0.209 216 G C -0.138 174.764 174.900 0.004 0.000 1.146 216 G CA 0.287 45.386 45.100 -0.002 0.000 0.787 216 G HN 0.154 nan 8.290 nan 0.000 0.532 217 D N 1.114 121.512 120.400 -0.003 0.000 2.389 217 D HA 0.276 4.919 4.640 0.006 0.000 0.247 217 D C -1.461 174.857 176.300 0.029 0.000 1.128 217 D CA -0.962 53.037 54.000 -0.002 0.000 0.884 217 D CB 1.147 41.933 40.800 -0.022 0.000 1.194 217 D HN 0.068 nan 8.370 nan 0.000 0.441 218 P HA 0.047 nan 4.420 nan 0.000 0.278 218 P C -0.296 177.082 177.300 0.131 0.000 1.270 218 P CA -0.417 62.733 63.100 0.083 0.000 0.800 218 P CB 0.336 32.071 31.700 0.058 0.000 1.142 219 F N 0.843 120.820 119.950 0.045 0.000 2.424 219 F HA 0.165 4.696 4.527 0.006 0.000 0.356 219 F C 0.339 176.140 175.800 0.001 0.000 1.110 219 F CA -1.159 56.873 58.000 0.053 0.000 1.161 219 F CB -0.083 38.983 39.000 0.109 0.000 1.115 219 F HN 0.094 nan 8.300 nan 0.000 0.507 220 D N 6.311 126.299 120.400 -0.686 0.000 2.441 220 D HA -0.062 4.581 4.640 0.006 0.000 0.243 220 D C 0.601 176.201 176.300 -1.167 0.000 1.257 220 D CA 0.117 53.664 54.000 -0.754 0.000 1.027 220 D CB -0.069 40.488 40.800 -0.405 0.000 1.084 220 D HN 0.623 nan 8.370 nan 0.000 0.514 221 Y N 1.576 121.354 120.300 -0.870 0.000 2.546 221 Y HA 0.212 4.765 4.550 0.006 0.000 0.287 221 Y C 1.554 177.309 175.900 -0.241 0.000 1.158 221 Y CA 0.222 57.956 58.100 -0.611 0.000 1.307 221 Y CB -0.019 38.315 38.460 -0.210 0.000 1.036 221 Y HN 0.073 nan 8.280 nan 0.000 0.532 222 K N 0.686 120.975 120.400 -0.185 0.000 2.348 222 K HA 0.393 4.716 4.320 0.006 0.000 0.194 222 K C 0.861 177.425 176.600 -0.059 0.000 1.052 222 K CA 0.350 56.617 56.287 -0.034 0.000 1.004 222 K CB 0.249 32.716 32.500 -0.055 0.000 0.873 222 K HN 0.249 nan 8.250 nan 0.000 0.523 223 A N 1.978 124.719 122.820 -0.131 0.000 2.498 223 A HA 0.034 4.358 4.320 0.006 0.000 0.239 223 A C -0.064 177.502 177.584 -0.031 0.000 1.068 223 A CA 0.410 52.395 52.037 -0.088 0.000 0.766 223 A CB 0.279 19.208 19.000 -0.119 0.000 1.003 223 A HN 0.197 nan 8.150 nan 0.000 0.497 224 Q N -0.150 119.639 119.800 -0.019 0.000 2.814 224 Q HA 0.641 4.985 4.340 0.006 0.000 0.283 224 Q C -0.335 175.635 176.000 -0.050 0.000 1.071 224 Q CA -0.897 54.911 55.803 0.007 0.000 0.849 224 Q CB 1.926 30.685 28.738 0.036 0.000 1.437 224 Q HN 0.901 nan 8.270 nan 0.000 0.492 225 A N 1.555 124.335 122.820 -0.066 0.000 2.350 225 A HA 0.275 4.599 4.320 0.006 0.000 0.293 225 A C -0.828 176.619 177.584 -0.229 0.000 1.231 225 A CA -0.084 51.825 52.037 -0.213 0.000 0.883 225 A CB -0.074 18.681 19.000 -0.409 0.000 1.133 225 A HN 0.465 nan 8.150 nan 0.000 0.533 226 D N 1.112 121.332 120.400 -0.299 0.000 2.374 226 D HA 0.631 5.274 4.640 0.006 0.000 0.239 226 D C -0.448 175.532 176.300 -0.533 0.000 0.991 226 D CA 0.474 54.319 54.000 -0.257 0.000 0.960 226 D CB 1.647 42.380 40.800 -0.111 0.000 1.284 226 D HN 0.596 nan 8.370 nan 0.000 0.512 227 T N 0.493 114.800 114.554 -0.411 0.000 0.559 227 T HA -0.175 4.179 4.350 0.006 0.000 0.772 227 T C -0.944 173.230 174.700 -0.876 0.000 0.992 227 T CA 0.291 62.117 62.100 -0.457 0.000 4.066 227 T CB -1.104 67.570 68.868 -0.323 0.000 2.296 227 T HN 0.251 nan 8.240 nan 0.000 0.396 228 F N 2.084 121.814 119.950 -0.366 0.000 2.569 228 F HA 0.551 5.082 4.527 0.006 0.000 0.312 228 F C -0.299 175.205 175.800 -0.494 0.000 1.109 228 F CA -1.240 56.548 58.000 -0.353 0.000 0.919 228 F CB 1.434 40.192 39.000 -0.405 0.000 1.211 228 F HN 0.483 nan 8.300 nan 0.000 0.446 229 Y N 3.445 123.668 120.300 -0.128 0.000 2.700 229 Y HA 0.561 5.114 4.550 0.006 0.000 0.333 229 Y C 0.099 175.846 175.900 -0.254 0.000 1.036 229 Y CA -0.911 57.073 58.100 -0.194 0.000 1.287 229 Y CB 0.194 38.535 38.460 -0.198 0.000 1.132 229 Y HN 0.462 nan 8.280 nan 0.000 0.510 230 M N 1.733 121.148 119.600 -0.309 0.000 2.679 230 M HA 0.460 4.943 4.480 0.006 0.000 0.287 230 M C -0.460 175.550 176.300 -0.484 0.000 1.202 230 M CA -0.811 54.254 55.300 -0.392 0.000 0.911 230 M CB 1.660 33.939 32.600 -0.536 0.000 1.556 230 M HN 0.532 nan 8.290 nan 0.000 0.511 231 N N -0.472 118.026 118.700 -0.337 0.000 2.600 231 N HA 0.382 5.126 4.740 0.006 0.000 0.272 231 N C -2.319 173.143 175.510 -0.080 0.000 1.095 231 N CA -0.459 52.465 53.050 -0.209 0.000 0.993 231 N CB 1.513 39.945 38.487 -0.092 0.000 1.603 231 N HN 0.382 nan 8.380 nan 0.000 0.526 232 V N 2.475 122.388 119.914 -0.002 0.000 2.370 232 V HA 0.420 4.543 4.120 0.006 0.000 0.279 232 V C 0.462 176.592 176.094 0.061 0.000 1.029 232 V CA -0.627 61.709 62.300 0.060 0.000 0.870 232 V CB 1.168 33.071 31.823 0.132 0.000 0.984 232 V HN 0.654 nan 8.190 nan 0.000 0.451 233 E N 1.935 122.163 120.200 0.047 0.000 2.318 233 E HA 0.515 4.869 4.350 0.006 0.000 0.265 233 E C -0.532 176.098 176.600 0.050 0.000 1.069 233 E CA -0.123 56.303 56.400 0.043 0.000 0.893 233 E CB 1.693 31.414 29.700 0.034 0.000 1.076 233 E HN 0.658 nan 8.360 nan 0.000 0.414 234 S N 1.588 117.316 115.700 0.047 0.000 2.677 234 S HA 0.160 4.634 4.470 0.006 0.000 0.283 234 S C 0.675 175.300 174.600 0.042 0.000 1.159 234 S CA -0.752 57.477 58.200 0.048 0.000 1.001 234 S CB 1.393 64.625 63.200 0.052 0.000 1.032 234 S HN 0.314 nan 8.310 nan 0.000 0.487 235 V N 4.485 124.425 119.914 0.042 0.000 2.380 235 V HA 0.026 4.150 4.120 0.006 0.000 0.251 235 V C 2.185 178.300 176.094 0.035 0.000 1.063 235 V CA 2.492 64.813 62.300 0.036 0.000 1.055 235 V CB -1.071 30.775 31.823 0.038 0.000 0.657 235 V HN 1.373 nan 8.190 nan 0.000 0.455 236 G N -1.054 107.770 108.800 0.040 0.000 2.255 236 G HA2 -0.262 3.702 3.960 0.006 0.000 0.196 236 G HA3 -0.262 3.702 3.960 0.006 0.000 0.196 236 G C 1.021 175.947 174.900 0.042 0.000 0.998 236 G CA 0.811 45.934 45.100 0.038 0.000 0.656 236 G HN 0.691 nan 8.290 nan 0.000 0.490 237 S N -0.429 115.300 115.700 0.047 0.000 2.465 237 S HA 0.283 4.757 4.470 0.006 0.000 0.241 237 S C 0.917 175.549 174.600 0.054 0.000 1.000 237 S CA 1.110 59.343 58.200 0.054 0.000 0.964 237 S CB 0.290 63.527 63.200 0.062 0.000 0.763 237 S HN 0.641 nan 8.310 nan 0.000 0.512 238 I N 1.584 122.184 120.570 0.050 0.000 2.619 238 I HA 0.399 4.573 4.170 0.006 0.000 0.292 238 I C -2.953 173.189 176.117 0.042 0.000 1.100 238 I CA -2.860 58.468 61.300 0.046 0.000 1.043 238 I CB 2.684 40.714 38.000 0.049 0.000 1.239 238 I HN -0.120 nan 8.210 nan 0.000 0.420 239 P HA 0.069 nan 4.420 nan 0.000 0.271 239 P C 0.990 178.314 177.300 0.040 0.000 1.216 239 P CA -0.327 62.794 63.100 0.034 0.000 0.776 239 P CB 0.714 32.430 31.700 0.026 0.000 0.881 240 V N 2.739 122.681 119.914 0.046 0.000 2.278 240 V HA -0.348 3.776 4.120 0.006 0.000 0.251 240 V C 2.064 178.194 176.094 0.059 0.000 1.062 240 V CA 2.483 64.820 62.300 0.061 0.000 1.038 240 V CB -1.485 30.381 31.823 0.072 0.000 0.646 240 V HN 0.657 nan 8.190 nan 0.000 0.447 241 D N -0.231 120.193 120.400 0.040 0.000 2.149 241 D HA -0.297 4.346 4.640 0.006 0.000 0.194 241 D C 1.974 178.282 176.300 0.013 0.000 1.001 241 D CA 1.754 55.765 54.000 0.018 0.000 0.849 241 D CB -0.413 40.390 40.800 0.004 0.000 0.939 241 D HN 0.440 nan 8.370 nan 0.000 0.449 242 Q N 0.624 120.436 119.800 0.021 0.000 2.050 242 Q HA -0.056 4.288 4.340 0.006 0.000 0.202 242 Q C 2.845 178.863 176.000 0.029 0.000 0.980 242 Q CA 0.584 56.398 55.803 0.019 0.000 0.840 242 Q CB -0.765 27.986 28.738 0.022 0.000 0.898 242 Q HN 0.329 nan 8.270 nan 0.000 0.424 243 V N 0.516 120.458 119.914 0.045 0.000 2.317 243 V HA -0.258 3.866 4.120 0.006 0.000 0.251 243 V C 2.492 178.621 176.094 0.059 0.000 1.065 243 V CA 1.709 64.043 62.300 0.057 0.000 1.049 243 V CB -0.781 31.086 31.823 0.073 0.000 0.651 243 V HN 0.109 nan 8.190 nan 0.000 0.450 244 V N -0.602 119.349 119.914 0.061 0.000 2.307 244 V HA -0.196 3.927 4.120 0.006 0.000 0.245 244 V C 2.303 178.399 176.094 0.004 0.000 1.045 244 V CA 1.850 64.179 62.300 0.048 0.000 1.024 244 V CB -0.342 31.484 31.823 0.004 0.000 0.651 244 V HN 0.399 nan 8.190 nan 0.000 0.449 245 V N 0.207 120.116 119.914 -0.009 0.000 2.221 245 V HA -0.215 3.908 4.120 0.006 0.000 0.242 245 V C 2.540 178.632 176.094 -0.003 0.000 1.041 245 V CA 2.043 64.333 62.300 -0.017 0.000 0.995 245 V CB -0.878 30.934 31.823 -0.018 0.000 0.635 245 V HN 0.426 nan 8.190 nan 0.000 0.448 246 R N 0.510 121.013 120.500 0.006 0.000 2.154 246 R HA -0.178 4.166 4.340 0.006 0.000 0.248 246 R C 2.334 178.643 176.300 0.015 0.000 1.155 246 R CA 1.528 57.634 56.100 0.010 0.000 0.979 246 R CB -1.011 29.298 30.300 0.015 0.000 0.869 246 R HN 0.635 nan 8.270 nan 0.000 0.452 247 G N 1.825 110.639 108.800 0.023 0.000 2.524 247 G HA2 -0.238 3.726 3.960 0.006 0.000 0.215 247 G HA3 -0.238 3.726 3.960 0.006 0.000 0.215 247 G C 1.474 176.384 174.900 0.017 0.000 1.239 247 G CA 0.771 45.888 45.100 0.029 0.000 0.798 247 G HN 0.171 nan 8.290 nan 0.000 0.557 248 I N 0.830 121.406 120.570 0.010 0.000 2.185 248 I HA -0.230 3.943 4.170 0.006 0.000 0.246 248 I C 2.472 178.587 176.117 -0.003 0.000 1.088 248 I CA 1.495 62.794 61.300 -0.001 0.000 1.347 248 I CB -0.255 37.735 38.000 -0.016 0.000 1.041 248 I HN 0.162 nan 8.210 nan 0.000 0.415 249 D N 0.754 121.153 120.400 -0.003 0.000 2.081 249 D HA -0.158 4.485 4.640 0.006 0.000 0.194 249 D C 2.098 178.398 176.300 -0.000 0.000 0.986 249 D CA 2.248 56.246 54.000 -0.003 0.000 0.837 249 D CB -0.193 40.604 40.800 -0.004 0.000 0.985 249 D HN 0.221 nan 8.370 nan 0.000 0.448 250 T N 1.834 116.391 114.554 0.004 0.000 2.592 250 T HA -0.255 4.099 4.350 0.006 0.000 0.267 250 T C 1.967 176.670 174.700 0.005 0.000 1.060 250 T CA 1.849 63.953 62.100 0.007 0.000 1.167 250 T CB -0.756 68.119 68.868 0.012 0.000 0.863 250 T HN 0.133 nan 8.240 nan 0.000 0.431 251 L N 1.185 122.411 121.223 0.005 0.000 2.021 251 L HA -0.188 4.156 4.340 0.006 0.000 0.215 251 L C 2.557 179.427 176.870 -0.000 0.000 1.074 251 L CA 2.079 56.920 54.840 0.002 0.000 0.760 251 L CB -0.933 41.127 42.059 0.002 0.000 0.889 251 L HN 0.327 nan 8.230 nan 0.000 0.433 252 Q N -0.851 118.948 119.800 -0.001 0.000 2.124 252 Q HA -0.259 4.084 4.340 0.006 0.000 0.202 252 Q C 2.245 178.244 176.000 -0.002 0.000 0.977 252 Q CA 1.933 57.735 55.803 -0.003 0.000 0.850 252 Q CB -0.001 28.735 28.738 -0.005 0.000 0.901 252 Q HN 0.574 nan 8.270 nan 0.000 0.429 253 K N -0.018 120.382 120.400 -0.000 0.000 2.031 253 K HA -0.089 4.235 4.320 0.006 0.000 0.205 253 K C 2.106 178.707 176.600 0.001 0.000 1.049 253 K CA 1.137 57.425 56.287 0.001 0.000 0.939 253 K CB 0.089 32.590 32.500 0.003 0.000 0.717 253 K HN 0.084 nan 8.250 nan 0.000 0.438 254 K N 0.554 120.954 120.400 0.001 0.000 2.034 254 K HA -0.190 4.133 4.320 0.006 0.000 0.214 254 K C 2.063 178.662 176.600 -0.001 0.000 1.051 254 K CA 1.838 58.125 56.287 -0.000 0.000 0.931 254 K CB -0.422 32.077 32.500 -0.001 0.000 0.715 254 K HN -0.029 nan 8.250 nan 0.000 0.446 255 V N 1.443 121.356 119.914 -0.002 0.000 2.255 255 V HA -0.297 3.827 4.120 0.006 0.000 0.247 255 V C 2.473 178.566 176.094 -0.001 0.000 1.051 255 V CA 2.116 64.414 62.300 -0.002 0.000 1.018 255 V CB -0.935 30.886 31.823 -0.002 0.000 0.641 255 V HN 0.401 nan 8.190 nan 0.000 0.445 256 A N 1.007 123.826 122.820 -0.001 0.000 1.940 256 A HA -0.248 4.076 4.320 0.006 0.000 0.219 256 A C 2.516 180.100 177.584 0.000 0.000 1.176 256 A CA 2.493 54.530 52.037 -0.000 0.000 0.631 256 A CB -0.880 18.119 19.000 -0.000 0.000 0.814 256 A HN 0.742 nan 8.150 nan 0.000 0.446 257 S N -0.679 115.022 115.700 0.000 0.000 2.442 257 S HA -0.090 4.383 4.470 0.006 0.000 0.236 257 S C 1.512 176.112 174.600 -0.001 0.000 1.007 257 S CA 1.445 59.646 58.200 0.001 0.000 0.965 257 S CB -0.482 62.718 63.200 0.001 0.000 0.773 257 S HN 0.298 nan 8.310 nan 0.000 0.504 258 I N 0.642 121.211 120.570 -0.001 0.000 2.480 258 I HA 0.148 4.321 4.170 0.006 0.000 0.251 258 I C 2.119 178.236 176.117 -0.001 0.000 1.124 258 I CA 0.280 61.579 61.300 -0.002 0.000 1.444 258 I CB -0.663 37.336 38.000 -0.002 0.000 1.098 258 I HN 0.258 nan 8.210 nan 0.000 0.428 259 L N 0.292 121.514 121.223 -0.000 0.000 2.027 259 L HA -0.128 4.216 4.340 0.006 0.000 0.206 259 L C 2.260 179.130 176.870 0.000 0.000 1.074 259 L CA 1.726 56.566 54.840 -0.000 0.000 0.745 259 L CB -1.052 41.007 42.059 -0.000 0.000 0.898 259 L HN 0.245 nan 8.230 nan 0.000 0.433 260 L N -0.270 120.953 121.223 0.001 0.000 2.187 260 L HA -0.074 4.269 4.340 0.006 0.000 0.213 260 L C 2.348 179.219 176.870 0.001 0.000 1.100 260 L CA 1.917 56.758 54.840 0.002 0.000 0.765 260 L CB -1.072 40.988 42.059 0.002 0.000 0.904 260 L HN 0.249 nan 8.230 nan 0.000 0.437 261 A N 0.063 122.884 122.820 0.000 0.000 1.835 261 A HA -0.169 4.154 4.320 0.006 0.000 0.215 261 A C 2.196 179.781 177.584 0.000 0.000 1.199 261 A CA 2.017 54.054 52.037 -0.000 0.000 0.615 261 A CB -1.052 17.947 19.000 -0.001 0.000 0.838 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 L N -0.497 120.726 121.223 0.000 0.000 2.010 262 L HA -0.295 4.049 4.340 0.006 0.000 0.219 262 L C 2.797 179.668 176.870 0.001 0.000 1.077 262 L CA 2.088 56.928 54.840 0.000 0.000 0.773 262 L CB -1.562 40.497 42.059 0.000 0.000 0.892 262 L HN 0.413 nan 8.230 nan 0.000 0.436 263 T N -0.223 114.331 114.554 0.001 0.000 2.570 263 T HA -0.313 4.040 4.350 0.006 0.000 0.266 263 T C 1.637 176.338 174.700 0.002 0.000 1.071 263 T CA 2.050 64.150 62.100 0.001 0.000 1.172 263 T CB -0.515 68.355 68.868 0.002 0.000 0.864 263 T HN 0.510 nan 8.240 nan 0.000 0.421 264 Q N 0.234 120.035 119.800 0.002 0.000 2.561 264 Q HA 0.149 4.492 4.340 0.006 0.000 0.217 264 Q C 1.838 177.839 176.000 0.002 0.000 0.980 264 Q CA 0.640 56.445 55.803 0.002 0.000 0.927 264 Q CB -0.370 28.369 28.738 0.003 0.000 0.980 264 Q HN 0.508 nan 8.270 nan 0.000 0.525 265 M N -0.169 119.432 119.600 0.001 0.000 2.421 265 M HA 0.045 4.528 4.480 0.006 0.000 0.258 265 M C 0.155 176.456 176.300 0.001 0.000 1.122 265 M CA 0.381 55.681 55.300 0.001 0.000 1.078 265 M CB 0.869 33.469 32.600 0.000 0.000 1.380 265 M HN -0.027 nan 8.290 nan 0.000 0.499 266 D N 0.465 120.865 120.400 0.001 0.000 2.340 266 D HA -0.026 4.618 4.640 0.006 0.000 0.220 266 D C 1.499 177.799 176.300 0.001 0.000 1.039 266 D CA 0.387 54.387 54.000 0.001 0.000 0.866 266 D CB 0.276 41.076 40.800 0.001 0.000 0.913 266 D HN 0.402 nan 8.370 nan 0.000 0.523 267 Q N 0.282 120.083 119.800 0.002 0.000 2.137 267 Q HA 0.021 4.365 4.340 0.006 0.000 0.198 267 Q C 0.514 176.515 176.000 0.002 0.000 0.960 267 Q CA 0.927 56.731 55.803 0.002 0.000 0.847 267 Q CB 0.544 29.284 28.738 0.002 0.000 0.915 267 Q HN 0.375 nan 8.270 nan 0.000 0.448 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.644 4.640 0.006 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683