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 3hb3_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDVLGDLPVI GKPVNGGMNF QPASSPLAHD QQWLDHFVLY IITAVTIFVC DATA SEQUENCE LLLLICIVRF NRRANPVPAR FTHNTPIEVI WTLVPVLILV AIGAFSLPIL DATA SEQUENCE FRSQEMPNDP DLVIKAIGHQ WYWSYEYPND GVAFDALMLE KEALADAGYS DATA SEQUENCE EDEYLLATDN PVVVPVGKKV LVQVTATDVI HAWTIPAFAV KQDAVPGRIA DATA SEQUENCE QLWFSVDQEG VYFGQCSELC GINHAYMPIV VKAVSQEKYE AWLAGAKEEF DATA SEQUENCE AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.025 176.000 0.041 0.000 1.003 1 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 2 D N -0.102 120.326 120.400 0.047 0.000 2.323 2 D HA -0.003 4.637 4.640 0.000 0.000 0.218 2 D C 1.442 177.768 176.300 0.042 0.000 0.973 2 D CA 1.191 55.209 54.000 0.030 0.000 0.890 2 D CB 0.366 41.178 40.800 0.020 0.000 1.011 2 D HN 0.147 nan 8.370 nan 0.000 0.499 3 V N 0.724 120.679 119.914 0.068 0.000 2.346 3 V HA -0.088 4.032 4.120 0.000 0.000 0.244 3 V C 2.044 178.191 176.094 0.088 0.000 1.037 3 V CA 0.777 63.129 62.300 0.087 0.000 1.029 3 V CB -0.397 31.497 31.823 0.119 0.000 0.663 3 V HN 0.064 nan 8.190 nan 0.000 0.454 4 L N 1.858 123.142 121.223 0.102 0.000 2.700 4 L HA 0.227 4.567 4.340 0.000 0.000 0.240 4 L C 1.449 178.327 176.870 0.013 0.000 1.162 4 L CA 0.916 55.787 54.840 0.053 0.000 0.874 4 L CB -2.117 39.976 42.059 0.055 0.000 1.001 4 L HN 0.391 nan 8.230 nan 0.000 0.447 5 G N -0.998 107.812 108.800 0.017 0.000 2.406 5 G HA2 0.302 4.262 3.960 0.000 0.000 0.251 5 G HA3 0.302 4.262 3.960 0.000 0.000 0.251 5 G C 0.201 175.092 174.900 -0.015 0.000 1.271 5 G CA -0.268 44.827 45.100 -0.008 0.000 0.859 5 G HN 0.389 nan 8.290 nan 0.000 0.540 6 D N -0.719 119.660 120.400 -0.035 0.000 3.041 6 D HA -0.169 4.471 4.640 0.000 0.000 0.220 6 D C 0.788 177.070 176.300 -0.030 0.000 1.157 6 D CA 0.648 54.630 54.000 -0.030 0.000 0.876 6 D CB -1.514 39.277 40.800 -0.015 0.000 1.107 6 D HN 0.436 nan 8.370 nan 0.000 0.422 7 L N 1.539 122.737 121.223 -0.041 0.000 2.559 7 L HA 0.092 4.432 4.340 0.000 0.000 0.274 7 L C -1.118 175.708 176.870 -0.074 0.000 1.205 7 L CA -0.885 53.923 54.840 -0.053 0.000 0.907 7 L CB -0.216 41.801 42.059 -0.069 0.000 1.153 7 L HN -0.123 nan 8.230 nan 0.000 0.490 8 P HA -0.045 nan 4.420 nan 0.000 0.262 8 P C -0.389 176.819 177.300 -0.153 0.000 1.182 8 P CA -0.071 62.981 63.100 -0.080 0.000 0.761 8 P CB 0.800 32.465 31.700 -0.059 0.000 0.795 9 V N 3.664 123.508 119.914 -0.116 0.000 2.488 9 V HA 0.187 4.308 4.120 0.000 0.000 0.277 9 V C 0.713 176.695 176.094 -0.186 0.000 1.046 9 V CA 0.273 62.468 62.300 -0.175 0.000 0.986 9 V CB -0.092 31.719 31.823 -0.021 0.000 0.989 9 V HN 0.513 nan 8.190 nan 0.000 0.475 10 I N 4.793 125.137 120.570 -0.376 0.000 3.739 10 I HA 0.358 4.528 4.170 0.000 0.000 0.272 10 I C 1.874 177.923 176.117 -0.114 0.000 1.167 10 I CA 0.517 61.676 61.300 -0.236 0.000 1.386 10 I CB -0.176 37.684 38.000 -0.233 0.000 1.490 10 I HN 0.700 nan 8.210 nan 0.000 0.452 11 G N 3.796 112.481 108.800 -0.191 0.000 3.102 11 G HA2 0.145 4.105 3.960 0.000 0.000 0.264 11 G HA3 0.145 4.105 3.960 0.000 0.000 0.264 11 G C -0.093 174.848 174.900 0.068 0.000 0.788 11 G CA 0.214 45.327 45.100 0.022 0.000 2.029 11 G HN 0.097 nan 8.290 nan 0.000 0.608 12 K N 1.464 121.927 120.400 0.105 0.000 2.498 12 K HA 0.448 4.768 4.320 0.000 0.000 0.254 12 K C -2.638 173.999 176.600 0.063 0.000 0.933 12 K CA -1.834 54.557 56.287 0.173 0.000 0.806 12 K CB 2.892 35.543 32.500 0.251 0.000 1.301 12 K HN 0.042 nan 8.250 nan 0.000 0.432 13 P HA 0.042 nan 4.420 nan 0.000 0.270 13 P C -0.595 176.701 177.300 -0.007 0.000 1.223 13 P CA -0.422 62.673 63.100 -0.009 0.000 0.785 13 P CB 0.646 32.321 31.700 -0.040 0.000 0.923 14 V N -1.321 118.587 119.914 -0.010 0.000 2.815 14 V HA 0.443 4.563 4.120 0.000 0.000 0.314 14 V C 0.202 176.285 176.094 -0.017 0.000 1.064 14 V CA -1.233 61.063 62.300 -0.007 0.000 0.952 14 V CB 1.453 33.277 31.823 0.000 0.000 1.020 14 V HN 0.408 nan 8.190 nan 0.000 0.439 15 N N 2.000 120.692 118.700 -0.014 0.000 2.483 15 N HA 0.263 5.003 4.740 0.000 0.000 0.264 15 N C 1.215 176.714 175.510 -0.019 0.000 1.197 15 N CA 0.965 54.004 53.050 -0.018 0.000 0.927 15 N CB 1.135 39.615 38.487 -0.012 0.000 1.065 15 N HN 1.512 nan 8.380 nan 0.000 0.461 16 G N 1.477 110.262 108.800 -0.025 0.000 2.168 16 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 16 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 16 G C 0.557 175.439 174.900 -0.030 0.000 0.997 16 G CA 0.149 45.233 45.100 -0.026 0.000 0.708 16 G HN 0.841 nan 8.290 nan 0.000 0.520 17 G N -1.251 107.528 108.800 -0.035 0.000 2.527 17 G HA2 0.544 4.504 3.960 0.000 0.000 0.248 17 G HA3 0.544 4.504 3.960 0.000 0.000 0.248 17 G C 0.884 175.746 174.900 -0.063 0.000 1.231 17 G CA 0.053 45.128 45.100 -0.041 0.000 0.838 17 G HN 0.331 nan 8.290 nan 0.000 0.570 18 M N 0.737 120.294 119.600 -0.071 0.000 2.449 18 M HA 0.166 4.646 4.480 0.000 0.000 0.262 18 M C 0.749 176.944 176.300 -0.175 0.000 1.152 18 M CA -0.057 55.181 55.300 -0.104 0.000 1.104 18 M CB 0.274 32.830 32.600 -0.072 0.000 1.416 18 M HN 0.398 nan 8.290 nan 0.000 0.519 19 N N 0.116 118.723 118.700 -0.156 0.000 2.593 19 N HA 0.410 5.150 4.740 0.000 0.000 0.304 19 N C -0.539 174.790 175.510 -0.301 0.000 1.296 19 N CA -0.329 52.573 53.050 -0.247 0.000 0.950 19 N CB 0.370 38.821 38.487 -0.060 0.000 1.127 19 N HN -0.114 nan 8.380 nan 0.000 0.587 20 F N 1.048 120.996 119.950 -0.003 0.000 2.426 20 F HA 0.130 4.657 4.527 0.000 0.000 0.309 20 F C 1.565 177.357 175.800 -0.013 0.000 1.246 20 F CA -0.075 57.918 58.000 -0.013 0.000 1.229 20 F CB 0.210 39.202 39.000 -0.013 0.000 1.255 20 F HN 0.107 nan 8.300 nan 0.000 0.558 21 Q N 0.970 120.897 119.800 0.212 0.000 2.368 21 Q HA 0.236 4.576 4.340 0.000 0.000 0.237 21 Q C -2.250 173.814 176.000 0.105 0.000 0.987 21 Q CA -1.836 54.031 55.803 0.107 0.000 0.896 21 Q CB 0.222 28.999 28.738 0.066 0.000 1.241 21 Q HN 0.197 nan 8.270 nan 0.000 0.485 22 P HA -0.071 nan 4.420 nan 0.000 0.264 22 P C -1.365 175.955 177.300 0.034 0.000 1.183 22 P CA 0.257 63.403 63.100 0.076 0.000 0.763 22 P CB 0.421 32.175 31.700 0.090 0.000 0.807 23 A N 2.775 125.567 122.820 -0.047 0.000 2.401 23 A HA 0.380 4.700 4.320 0.000 0.000 0.259 23 A C 0.881 178.308 177.584 -0.262 0.000 1.103 23 A CA 0.391 52.286 52.037 -0.236 0.000 0.789 23 A CB -0.042 18.693 19.000 -0.443 0.000 1.035 23 A HN 0.454 nan 8.150 nan 0.000 0.491 24 S N -0.334 115.241 115.700 -0.209 0.000 2.911 24 S HA 0.225 4.696 4.470 0.000 0.000 0.261 24 S C 0.044 174.541 174.600 -0.171 0.000 1.021 24 S CA 0.341 58.495 58.200 -0.077 0.000 1.222 24 S CB -0.011 63.239 63.200 0.083 0.000 1.171 24 S HN 1.308 nan 8.310 nan 0.000 0.669 25 S N 0.825 116.402 115.700 -0.205 0.000 2.564 25 S HA 0.561 5.031 4.470 0.000 0.000 0.274 25 S C -2.558 171.995 174.600 -0.078 0.000 1.124 25 S CA -1.210 56.885 58.200 -0.176 0.000 0.869 25 S CB 1.957 65.017 63.200 -0.233 0.000 1.105 25 S HN -0.101 nan 8.310 nan 0.000 0.472 26 P HA -0.159 nan 4.420 nan 0.000 0.216 26 P C 1.611 178.936 177.300 0.042 0.000 1.150 26 P CA 1.198 64.387 63.100 0.148 0.000 0.843 26 P CB -0.230 31.560 31.700 0.149 0.000 0.787 27 L N -0.762 120.399 121.223 -0.103 0.000 2.127 27 L HA -0.159 4.181 4.340 0.000 0.000 0.211 27 L C 2.709 179.519 176.870 -0.100 0.000 1.089 27 L CA 1.819 56.578 54.840 -0.135 0.000 0.757 27 L CB -1.295 40.597 42.059 -0.278 0.000 0.899 27 L HN -0.019 nan 8.230 nan 0.000 0.434 28 A N -1.277 121.457 122.820 -0.142 0.000 2.072 28 A HA -0.101 4.219 4.320 0.000 0.000 0.216 28 A C 1.890 179.374 177.584 -0.167 0.000 1.156 28 A CA 0.609 52.532 52.037 -0.190 0.000 0.701 28 A CB -0.582 18.284 19.000 -0.224 0.000 0.816 28 A HN 0.402 nan 8.150 nan 0.000 0.458 29 H N -0.037 119.005 119.070 -0.046 0.000 2.293 29 H HA -0.120 4.436 4.556 0.000 0.000 0.300 29 H C 1.646 176.991 175.328 0.028 0.000 1.082 29 H CA 1.361 57.401 56.048 -0.014 0.000 1.308 29 H CB 0.119 29.870 29.762 -0.019 0.000 1.375 29 H HN 0.386 nan 8.280 nan 0.000 0.495 30 D N 0.207 120.693 120.400 0.143 0.000 2.108 30 D HA -0.213 4.427 4.640 0.000 0.000 0.190 30 D C 2.265 178.655 176.300 0.151 0.000 0.995 30 D CA 1.065 55.138 54.000 0.122 0.000 0.834 30 D CB -0.525 40.316 40.800 0.067 0.000 0.967 30 D HN 0.332 nan 8.370 nan 0.000 0.446 31 Q N 0.729 120.546 119.800 0.030 0.000 2.077 31 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 31 Q C 1.909 177.830 176.000 -0.131 0.000 0.989 31 Q CA 1.736 57.505 55.803 -0.057 0.000 0.853 31 Q CB -0.266 28.383 28.738 -0.147 0.000 0.907 31 Q HN 0.476 nan 8.270 nan 0.000 0.418 32 Q N -1.286 118.410 119.800 -0.173 0.000 2.291 32 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 32 Q C 1.657 177.656 176.000 -0.002 0.000 0.970 32 Q CA 1.165 56.824 55.803 -0.240 0.000 0.876 32 Q CB -0.213 28.369 28.738 -0.259 0.000 0.935 32 Q HN 0.497 nan 8.270 nan 0.000 0.455 33 W N 0.934 122.195 121.300 -0.065 0.000 2.444 33 W HA -0.117 4.544 4.660 0.000 0.000 0.308 33 W C 1.763 178.298 176.519 0.026 0.000 1.183 33 W CA 0.592 57.914 57.345 -0.037 0.000 1.340 33 W CB -0.390 29.033 29.460 -0.061 0.000 1.138 33 W HN 0.096 nan 8.180 nan 0.000 0.510 34 L N 1.571 122.964 121.223 0.284 0.000 1.997 34 L HA -0.285 4.055 4.340 0.000 0.000 0.216 34 L C 2.246 179.137 176.870 0.036 0.000 1.074 34 L CA 2.834 57.770 54.840 0.159 0.000 0.763 34 L CB -1.342 40.894 42.059 0.296 0.000 0.890 34 L HN 0.249 nan 8.230 nan 0.000 0.434 35 D N -2.005 118.415 120.400 0.033 0.000 2.144 35 D HA -0.296 4.344 4.640 0.000 0.000 0.200 35 D C 2.055 178.378 176.300 0.037 0.000 0.978 35 D CA 1.495 55.531 54.000 0.060 0.000 0.833 35 D CB -0.000 40.854 40.800 0.091 0.000 0.961 35 D HN 0.702 nan 8.370 nan 0.000 0.470 36 H N -0.842 118.141 119.070 -0.145 0.000 2.423 36 H HA -0.102 4.454 4.556 0.000 0.000 0.297 36 H C 1.820 176.911 175.328 -0.395 0.000 1.075 36 H CA 1.581 57.465 56.048 -0.273 0.000 1.342 36 H CB -0.443 29.106 29.762 -0.356 0.000 1.395 36 H HN 0.091 nan 8.280 nan 0.000 0.530 37 F N 0.708 120.337 119.950 -0.536 0.000 2.014 37 F HA -0.194 4.333 4.527 0.000 0.000 0.295 37 F C 2.282 177.886 175.800 -0.327 0.000 1.145 37 F CA 1.701 59.341 58.000 -0.600 0.000 1.178 37 F CB -1.001 37.464 39.000 -0.891 0.000 0.972 37 F HN 0.038 nan 8.300 nan 0.000 0.476 38 V N 0.947 120.742 119.914 -0.200 0.000 2.660 38 V HA -0.261 3.859 4.120 0.000 0.000 0.257 38 V C 2.194 178.184 176.094 -0.173 0.000 1.088 38 V CA 1.753 63.935 62.300 -0.196 0.000 1.106 38 V CB -0.928 30.889 31.823 -0.010 0.000 0.686 38 V HN 0.519 nan 8.190 nan 0.000 0.481 39 L N -1.867 119.251 121.223 -0.175 0.000 2.307 39 L HA 0.080 4.420 4.340 0.000 0.000 0.211 39 L C 2.201 179.050 176.870 -0.035 0.000 1.099 39 L CA 1.522 56.301 54.840 -0.102 0.000 0.816 39 L CB -0.561 41.450 42.059 -0.080 0.000 0.952 39 L HN 0.200 nan 8.230 nan 0.000 0.455 40 Y N 0.295 120.376 120.300 -0.364 0.000 2.181 40 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 40 Y C 2.484 178.218 175.900 -0.276 0.000 1.146 40 Y CA 1.364 59.264 58.100 -0.334 0.000 1.164 40 Y CB -0.576 37.660 38.460 -0.372 0.000 0.982 40 Y HN 0.179 nan 8.280 nan 0.000 0.515 41 I N 0.118 120.579 120.570 -0.181 0.000 2.113 41 I HA -0.316 3.855 4.170 0.000 0.000 0.238 41 I C 2.440 178.487 176.117 -0.117 0.000 1.070 41 I CA 1.859 63.040 61.300 -0.198 0.000 1.332 41 I CB -0.687 37.131 38.000 -0.303 0.000 1.044 41 I HN 0.161 nan 8.210 nan 0.000 0.402 42 I N -1.170 119.345 120.570 -0.092 0.000 2.335 42 I HA -0.246 3.924 4.170 0.000 0.000 0.251 42 I C 2.322 178.418 176.117 -0.035 0.000 1.129 42 I CA 1.741 63.011 61.300 -0.050 0.000 1.402 42 I CB -0.909 37.070 38.000 -0.035 0.000 1.069 42 I HN 0.094 nan 8.210 nan 0.000 0.424 43 T N 1.095 115.627 114.554 -0.037 0.000 2.867 43 T HA 0.031 4.382 4.350 0.000 0.000 0.268 43 T C 2.038 176.712 174.700 -0.044 0.000 1.057 43 T CA 1.467 63.547 62.100 -0.034 0.000 1.136 43 T CB -0.218 68.633 68.868 -0.028 0.000 0.874 43 T HN 0.625 nan 8.240 nan 0.000 0.466 44 A N 0.656 123.436 122.820 -0.067 0.000 1.898 44 A HA 0.067 4.387 4.320 0.000 0.000 0.214 44 A C 2.523 180.104 177.584 -0.006 0.000 1.183 44 A CA 0.783 52.779 52.037 -0.068 0.000 0.622 44 A CB -0.854 18.076 19.000 -0.115 0.000 0.824 44 A HN 0.318 nan 8.150 nan 0.000 0.444 45 V N -0.053 119.853 119.914 -0.013 0.000 2.332 45 V HA -0.225 3.895 4.120 0.000 0.000 0.248 45 V C 2.732 178.889 176.094 0.106 0.000 1.055 45 V CA 2.540 64.862 62.300 0.037 0.000 1.038 45 V CB -0.959 30.867 31.823 0.005 0.000 0.651 45 V HN 0.604 nan 8.190 nan 0.000 0.450 46 T N -0.398 114.186 114.554 0.050 0.000 2.904 46 T HA 0.033 4.383 4.350 0.000 0.000 0.267 46 T C 1.751 176.479 174.700 0.047 0.000 1.059 46 T CA 1.157 63.280 62.100 0.038 0.000 1.137 46 T CB -0.132 68.741 68.868 0.008 0.000 0.879 46 T HN 0.330 nan 8.240 nan 0.000 0.467 47 I N 0.280 120.882 120.570 0.053 0.000 2.761 47 I HA -0.027 4.144 4.170 0.000 0.000 0.261 47 I C 1.929 178.106 176.117 0.099 0.000 1.198 47 I CA 0.587 61.913 61.300 0.044 0.000 1.482 47 I CB -0.193 37.819 38.000 0.020 0.000 1.100 47 I HN 0.156 nan 8.210 nan 0.000 0.445 48 F N 1.518 121.449 119.950 -0.031 0.000 2.031 48 F HA -0.212 4.315 4.527 0.000 0.000 0.295 48 F C 2.403 178.196 175.800 -0.012 0.000 1.133 48 F CA 1.682 59.672 58.000 -0.018 0.000 1.188 48 F CB -0.771 38.221 39.000 -0.015 0.000 0.974 48 F HN -0.242 nan 8.300 nan 0.000 0.473 49 V N -0.059 119.846 119.914 -0.015 0.000 2.277 49 V HA -0.466 3.654 4.120 0.000 0.000 0.255 49 V C 2.689 178.710 176.094 -0.122 0.000 1.074 49 V CA 2.226 64.454 62.300 -0.118 0.000 1.058 49 V CB -1.308 30.498 31.823 -0.027 0.000 0.656 49 V HN 0.634 nan 8.190 nan 0.000 0.449 50 C N -0.906 118.356 119.300 -0.062 0.000 2.432 50 C HA -0.033 4.428 4.460 0.000 0.000 0.280 50 C C 2.569 177.514 174.990 -0.076 0.000 1.353 50 C CA 0.586 59.570 59.018 -0.057 0.000 1.766 50 C CB -1.152 26.570 27.740 -0.031 0.000 1.924 50 C HN 0.543 nan 8.230 nan 0.000 0.509 51 L N -0.035 121.129 121.223 -0.098 0.000 2.109 51 L HA -0.085 4.255 4.340 0.000 0.000 0.207 51 L C 2.539 179.326 176.870 -0.138 0.000 1.086 51 L CA 1.134 55.915 54.840 -0.098 0.000 0.760 51 L CB -0.445 41.575 42.059 -0.065 0.000 0.910 51 L HN 0.367 nan 8.230 nan 0.000 0.437 52 L N -0.965 120.120 121.223 -0.230 0.000 2.017 52 L HA -0.247 4.093 4.340 0.000 0.000 0.208 52 L C 2.521 179.337 176.870 -0.089 0.000 1.073 52 L CA 0.886 55.606 54.840 -0.200 0.000 0.745 52 L CB -0.411 41.457 42.059 -0.319 0.000 0.894 52 L HN 0.252 nan 8.230 nan 0.000 0.432 53 L N -0.505 120.666 121.223 -0.087 0.000 2.056 53 L HA -0.209 4.131 4.340 0.000 0.000 0.207 53 L C 2.319 179.168 176.870 -0.034 0.000 1.078 53 L CA 1.508 56.322 54.840 -0.045 0.000 0.749 53 L CB -0.868 41.161 42.059 -0.049 0.000 0.901 53 L HN 0.194 nan 8.230 nan 0.000 0.433 54 L N -1.107 120.086 121.223 -0.049 0.000 2.079 54 L HA -0.255 4.085 4.340 0.000 0.000 0.210 54 L C 2.443 179.276 176.870 -0.061 0.000 1.081 54 L CA 1.640 56.451 54.840 -0.048 0.000 0.752 54 L CB -0.149 41.879 42.059 -0.051 0.000 0.896 54 L HN 0.252 nan 8.230 nan 0.000 0.433 55 I N -0.875 119.653 120.570 -0.070 0.000 2.133 55 I HA -0.370 3.800 4.170 0.000 0.000 0.238 55 I C 2.747 178.796 176.117 -0.112 0.000 1.074 55 I CA 1.322 62.555 61.300 -0.112 0.000 1.342 55 I CB -0.369 37.578 38.000 -0.090 0.000 1.053 55 I HN 0.345 nan 8.210 nan 0.000 0.404 56 C N 0.829 120.154 119.300 0.040 0.000 2.385 56 C HA -0.236 4.224 4.460 0.000 0.000 0.275 56 C C 2.680 177.710 174.990 0.066 0.000 1.199 56 C CA 1.004 60.123 59.018 0.169 0.000 1.782 56 C CB -1.160 26.677 27.740 0.162 0.000 2.068 56 C HN 0.458 nan 8.230 nan 0.000 0.471 57 I N -0.047 120.524 120.570 0.002 0.000 2.406 57 I HA -0.089 4.082 4.170 0.000 0.000 0.249 57 I C 2.117 178.211 176.117 -0.039 0.000 1.122 57 I CA 1.214 62.510 61.300 -0.008 0.000 1.431 57 I CB -0.241 37.749 38.000 -0.016 0.000 1.087 57 I HN 0.142 nan 8.210 nan 0.000 0.424 58 V N 0.375 120.239 119.914 -0.083 0.000 3.406 58 V HA -0.013 4.108 4.120 0.000 0.000 0.263 58 V C 2.082 178.080 176.094 -0.160 0.000 1.172 58 V CA 1.024 63.263 62.300 -0.101 0.000 1.140 58 V CB -0.311 31.456 31.823 -0.093 0.000 0.784 58 V HN 0.374 nan 8.190 nan 0.000 0.467 59 R N -1.072 119.259 120.500 -0.281 0.000 2.507 59 R HA 0.251 4.591 4.340 0.000 0.000 0.230 59 R C 0.698 176.740 176.300 -0.431 0.000 0.897 59 R CA 0.561 56.380 56.100 -0.468 0.000 1.006 59 R CB 0.295 30.109 30.300 -0.810 0.000 1.341 59 R HN 0.292 nan 8.270 nan 0.000 0.604 60 F N 2.012 121.962 119.950 0.000 0.000 2.735 60 F HA 0.395 4.922 4.527 0.000 0.000 0.304 60 F C -0.078 175.718 175.800 -0.007 0.000 1.119 60 F CA -1.311 56.689 58.000 0.001 0.000 1.280 60 F CB -0.388 38.617 39.000 0.008 0.000 0.994 60 F HN 0.033 nan 8.300 nan 0.000 0.520 61 N N -0.143 118.632 118.700 0.126 0.000 2.445 61 N HA 0.150 4.890 4.740 0.000 0.000 0.264 61 N C 1.245 176.793 175.510 0.064 0.000 1.227 61 N CA -0.545 52.550 53.050 0.075 0.000 0.963 61 N CB 1.229 39.735 38.487 0.032 0.000 1.188 61 N HN 0.125 nan 8.380 nan 0.000 0.491 62 R N 0.486 121.011 120.500 0.041 0.000 2.115 62 R HA -0.245 4.096 4.340 0.000 0.000 0.239 62 R C 2.380 178.697 176.300 0.028 0.000 1.133 62 R CA 2.264 58.382 56.100 0.031 0.000 0.935 62 R CB -0.280 30.030 30.300 0.016 0.000 0.853 62 R HN 0.710 nan 8.270 nan 0.000 0.433 63 R N -0.310 120.202 120.500 0.020 0.000 2.127 63 R HA -0.112 4.228 4.340 0.000 0.000 0.238 63 R C 1.772 178.082 176.300 0.018 0.000 1.134 63 R CA 1.776 57.885 56.100 0.014 0.000 0.975 63 R CB -0.177 30.127 30.300 0.007 0.000 0.865 63 R HN 0.338 nan 8.270 nan 0.000 0.447 64 A N -0.726 122.108 122.820 0.024 0.000 2.044 64 A HA 0.097 4.418 4.320 0.000 0.000 0.213 64 A C 0.543 178.158 177.584 0.052 0.000 1.169 64 A CA 0.620 52.668 52.037 0.019 0.000 0.724 64 A CB 0.128 19.122 19.000 -0.010 0.000 0.840 64 A HN 0.347 nan 8.150 nan 0.000 0.463 65 N N 0.359 119.112 118.700 0.089 0.000 2.762 65 N HA 0.379 5.119 4.740 0.000 0.000 0.252 65 N C -3.262 172.293 175.510 0.074 0.000 1.269 65 N CA -1.705 51.419 53.050 0.123 0.000 0.799 65 N CB 1.231 39.867 38.487 0.248 0.000 1.173 65 N HN 0.017 nan 8.380 nan 0.000 0.516 66 P HA 0.199 nan 4.420 nan 0.000 0.275 66 P C -0.681 176.633 177.300 0.024 0.000 1.228 66 P CA -0.210 62.906 63.100 0.027 0.000 0.786 66 P CB 0.818 32.530 31.700 0.020 0.000 0.927 67 V N 1.353 121.272 119.914 0.009 0.000 3.592 67 V HA -0.111 4.009 4.120 0.000 0.000 0.448 67 V C -2.019 174.069 176.094 -0.010 0.000 0.679 67 V CA -0.931 61.370 62.300 0.000 0.000 1.920 67 V CB -2.077 29.750 31.823 0.006 0.000 2.362 67 V HN 0.667 nan 8.190 nan 0.000 0.492 68 P HA 0.615 nan 4.420 nan 0.000 0.275 68 P C 0.237 177.468 177.300 -0.114 0.000 1.228 68 P CA 0.553 63.597 63.100 -0.093 0.000 0.786 68 P CB 1.381 33.012 31.700 -0.114 0.000 0.927 69 A N 3.196 125.911 122.820 -0.175 0.000 2.267 69 A HA 0.305 4.625 4.320 0.000 0.000 0.271 69 A C 0.994 178.405 177.584 -0.289 0.000 1.131 69 A CA -0.203 51.731 52.037 -0.172 0.000 0.818 69 A CB 0.196 19.128 19.000 -0.113 0.000 1.118 69 A HN 0.602 nan 8.150 nan 0.000 0.501 70 R N -1.201 119.151 120.500 -0.247 0.000 2.539 70 R HA 0.148 4.488 4.340 0.000 0.000 0.342 70 R C -0.692 175.500 176.300 -0.180 0.000 0.941 70 R CA -0.078 55.900 56.100 -0.203 0.000 1.146 70 R CB 0.041 30.292 30.300 -0.081 0.000 1.541 70 R HN 0.691 nan 8.270 nan 0.000 0.525 71 F N 1.012 120.909 119.950 -0.089 0.000 2.595 71 F HA 0.111 4.638 4.527 0.000 0.000 0.359 71 F C 1.158 176.901 175.800 -0.095 0.000 1.147 71 F CA 0.322 58.248 58.000 -0.123 0.000 1.341 71 F CB 0.505 39.421 39.000 -0.141 0.000 1.104 71 F HN -0.151 nan 8.300 nan 0.000 0.603 72 T N -1.594 113.017 114.554 0.096 0.000 3.209 72 T HA 0.267 4.617 4.350 0.000 0.000 0.295 72 T C -0.258 174.595 174.700 0.255 0.000 0.977 72 T CA 0.411 62.589 62.100 0.129 0.000 0.922 72 T CB -0.934 68.011 68.868 0.128 0.000 1.152 72 T HN 1.224 nan 8.240 nan 0.000 0.527 73 H N -0.662 118.524 119.070 0.193 0.000 2.832 73 H HA 0.402 4.958 4.556 0.000 0.000 0.259 73 H C -2.087 173.262 175.328 0.034 0.000 1.448 73 H CA -0.647 55.465 56.048 0.107 0.000 1.122 73 H CB 0.087 29.887 29.762 0.064 0.000 1.772 73 H HN 0.122 nan 8.280 nan 0.000 0.491 74 N N 0.227 119.009 118.700 0.137 0.000 4.650 74 N HA -0.032 4.708 4.740 0.000 0.000 0.147 74 N C -0.253 175.222 175.510 -0.058 0.000 1.331 74 N CA 0.651 53.681 53.050 -0.032 0.000 0.997 74 N CB 0.102 38.472 38.487 -0.195 0.000 1.701 74 N HN 0.678 nan 8.380 nan 0.000 0.857 75 T N 1.195 115.762 114.554 0.023 0.000 2.737 75 T HA -0.059 4.291 4.350 0.000 0.000 0.269 75 T C -1.082 173.541 174.700 -0.129 0.000 1.040 75 T CA 1.873 63.942 62.100 -0.051 0.000 1.142 75 T CB -0.592 68.266 68.868 -0.017 0.000 0.861 75 T HN 0.455 nan 8.240 nan 0.000 0.456 76 P HA -0.083 nan 4.420 nan 0.000 0.214 76 P C 1.581 178.735 177.300 -0.244 0.000 1.169 76 P CA 1.204 64.216 63.100 -0.146 0.000 0.908 76 P CB -0.237 31.392 31.700 -0.119 0.000 0.791 77 I N -1.062 119.300 120.570 -0.347 0.000 2.493 77 I HA -0.195 3.975 4.170 0.000 0.000 0.254 77 I C 2.482 177.967 176.117 -1.054 0.000 1.160 77 I CA 1.087 62.067 61.300 -0.533 0.000 1.445 77 I CB -0.382 37.343 38.000 -0.459 0.000 1.086 77 I HN -0.109 nan 8.210 nan 0.000 0.433 78 E N 0.387 119.978 120.200 -1.014 0.000 2.065 78 E HA -0.235 4.115 4.350 0.000 0.000 0.201 78 E C 2.219 178.515 176.600 -0.506 0.000 1.016 78 E CA 1.683 57.515 56.400 -0.947 0.000 0.818 78 E CB -0.327 29.198 29.700 -0.292 0.000 0.749 78 E HN 0.225 nan 8.360 nan 0.000 0.453 79 V N 0.511 120.261 119.914 -0.272 0.000 2.287 79 V HA -0.251 3.869 4.120 0.000 0.000 0.248 79 V C 2.222 178.277 176.094 -0.066 0.000 1.053 79 V CA 1.854 64.091 62.300 -0.107 0.000 1.027 79 V CB -0.391 31.385 31.823 -0.080 0.000 0.646 79 V HN 0.338 nan 8.190 nan 0.000 0.447 80 I N -0.294 120.206 120.570 -0.117 0.000 2.614 80 I HA -0.192 3.978 4.170 0.000 0.000 0.258 80 I C 2.023 178.207 176.117 0.112 0.000 1.189 80 I CA 1.355 62.645 61.300 -0.018 0.000 1.462 80 I CB -0.342 37.636 38.000 -0.037 0.000 1.092 80 I HN 0.709 nan 8.210 nan 0.000 0.442 81 W N 0.043 121.362 121.300 0.032 0.000 3.127 81 W HA 0.297 4.958 4.660 0.000 0.000 0.344 81 W C 1.509 178.049 176.519 0.035 0.000 1.151 81 W CA -0.329 57.042 57.345 0.042 0.000 1.765 81 W CB -1.652 27.852 29.460 0.074 0.000 1.085 81 W HN -0.239 nan 8.180 nan 0.000 0.596 82 T N 1.960 116.764 114.554 0.416 0.000 2.755 82 T HA -0.042 4.308 4.350 0.000 0.000 0.251 82 T C 1.976 176.762 174.700 0.143 0.000 1.044 82 T CA 1.220 63.472 62.100 0.253 0.000 1.154 82 T CB -0.601 68.386 68.868 0.198 0.000 0.866 82 T HN -0.040 nan 8.240 nan 0.000 0.416 83 L N 1.493 122.777 121.223 0.102 0.000 2.089 83 L HA -0.130 4.210 4.340 0.000 0.000 0.213 83 L C 2.598 179.506 176.870 0.062 0.000 1.079 83 L CA 1.657 56.536 54.840 0.066 0.000 0.758 83 L CB -1.061 41.022 42.059 0.041 0.000 0.891 83 L HN 0.191 nan 8.230 nan 0.000 0.433 84 V N -0.254 119.704 119.914 0.073 0.000 2.379 84 V HA -0.132 3.988 4.120 0.000 0.000 0.245 84 V C -0.009 176.105 176.094 0.033 0.000 1.044 84 V CA 1.348 63.673 62.300 0.041 0.000 1.036 84 V CB -1.416 30.420 31.823 0.021 0.000 0.664 84 V HN 0.276 nan 8.190 nan 0.000 0.453 85 P HA -0.204 nan 4.420 nan 0.000 0.214 85 P C 1.969 179.294 177.300 0.042 0.000 1.172 85 P CA 1.872 64.996 63.100 0.041 0.000 0.925 85 P CB -0.176 31.558 31.700 0.056 0.000 0.793 86 V N -0.595 119.350 119.914 0.052 0.000 2.317 86 V HA -0.258 3.862 4.120 0.000 0.000 0.251 86 V C 2.503 178.626 176.094 0.048 0.000 1.065 86 V CA 1.669 63.998 62.300 0.049 0.000 1.049 86 V CB -1.246 30.607 31.823 0.049 0.000 0.651 86 V HN 0.133 nan 8.190 nan 0.000 0.450 87 L N -0.831 120.419 121.223 0.045 0.000 1.994 87 L HA -0.179 4.161 4.340 0.000 0.000 0.208 87 L C 2.385 179.290 176.870 0.058 0.000 1.071 87 L CA 2.251 57.120 54.840 0.047 0.000 0.745 87 L CB -0.793 41.289 42.059 0.039 0.000 0.892 87 L HN 0.313 nan 8.230 nan 0.000 0.431 88 I N -0.236 120.359 120.570 0.041 0.000 2.194 88 I HA -0.371 3.799 4.170 0.000 0.000 0.246 88 I C 2.499 178.652 176.117 0.060 0.000 1.093 88 I CA 1.263 62.583 61.300 0.033 0.000 1.355 88 I CB -0.162 37.836 38.000 -0.004 0.000 1.046 88 I HN 0.256 nan 8.210 nan 0.000 0.413 89 L N -0.548 120.711 121.223 0.060 0.000 2.141 89 L HA -0.157 4.183 4.340 0.000 0.000 0.209 89 L C 2.456 179.385 176.870 0.099 0.000 1.094 89 L CA 0.679 55.565 54.840 0.076 0.000 0.763 89 L CB -0.476 41.619 42.059 0.059 0.000 0.908 89 L HN 0.066 nan 8.230 nan 0.000 0.437 90 V N -0.189 119.778 119.914 0.089 0.000 2.453 90 V HA -0.204 3.916 4.120 0.000 0.000 0.247 90 V C 2.652 178.817 176.094 0.119 0.000 1.048 90 V CA 1.594 63.944 62.300 0.083 0.000 1.049 90 V CB -0.422 31.435 31.823 0.057 0.000 0.672 90 V HN 0.444 nan 8.190 nan 0.000 0.457 91 A N 0.314 123.236 122.820 0.169 0.000 1.835 91 A HA -0.204 4.116 4.320 0.000 0.000 0.215 91 A C 2.121 179.999 177.584 0.490 0.000 1.199 91 A CA 2.077 54.295 52.037 0.301 0.000 0.615 91 A CB -0.697 18.505 19.000 0.336 0.000 0.838 91 A HN 0.427 nan 8.150 nan 0.000 0.444 92 I N -0.202 120.640 120.570 0.454 0.000 2.130 92 I HA -0.397 3.774 4.170 0.000 0.000 0.241 92 I C 2.555 178.908 176.117 0.393 0.000 1.023 92 I CA 1.770 63.354 61.300 0.474 0.000 1.293 92 I CB -0.710 37.432 38.000 0.238 0.000 1.001 92 I HN 0.448 nan 8.210 nan 0.000 0.407 93 G N -0.552 108.391 108.800 0.238 0.000 2.484 93 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 93 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 93 G C 1.751 176.720 174.900 0.115 0.000 1.130 93 G CA 0.677 45.878 45.100 0.168 0.000 0.784 93 G HN 0.551 nan 8.290 nan 0.000 0.543 94 A N 0.438 123.298 122.820 0.067 0.000 1.898 94 A HA 0.194 4.514 4.320 0.000 0.000 0.216 94 A C 2.059 179.504 177.584 -0.233 0.000 1.181 94 A CA 1.087 53.035 52.037 -0.149 0.000 0.620 94 A CB -0.390 18.422 19.000 -0.313 0.000 0.819 94 A HN 0.288 nan 8.150 nan 0.000 0.442 95 F N 0.326 120.353 119.950 0.129 0.000 2.179 95 F HA -0.061 4.466 4.527 0.000 0.000 0.292 95 F C 2.976 178.864 175.800 0.147 0.000 1.089 95 F CA 1.362 59.431 58.000 0.116 0.000 1.295 95 F CB -0.570 38.510 39.000 0.133 0.000 1.041 95 F HN 0.301 nan 8.300 nan 0.000 0.487 96 S N 0.624 116.542 115.700 0.362 0.000 2.402 96 S HA -0.205 4.265 4.470 0.000 0.000 0.233 96 S C 2.004 176.731 174.600 0.211 0.000 1.030 96 S CA 1.336 59.698 58.200 0.271 0.000 1.003 96 S CB -0.772 62.571 63.200 0.239 0.000 0.813 96 S HN 0.404 nan 8.310 nan 0.000 0.477 97 L N 1.343 122.672 121.223 0.176 0.000 2.072 97 L HA 0.058 4.398 4.340 0.000 0.000 0.205 97 L C -0.535 176.502 176.870 0.278 0.000 1.079 97 L CA 0.919 55.889 54.840 0.217 0.000 0.752 97 L CB -1.335 40.818 42.059 0.156 0.000 0.906 97 L HN 0.287 nan 8.230 nan 0.000 0.436 98 P HA -0.223 nan 4.420 nan 0.000 0.212 98 P C 1.849 179.265 177.300 0.195 0.000 1.178 98 P CA 1.636 64.818 63.100 0.137 0.000 0.915 98 P CB -0.056 31.667 31.700 0.038 0.000 0.788 99 I N -1.544 119.120 120.570 0.158 0.000 2.182 99 I HA -0.293 3.877 4.170 0.000 0.000 0.248 99 I C 2.348 178.550 176.117 0.141 0.000 1.073 99 I CA 1.456 62.842 61.300 0.143 0.000 1.335 99 I CB -0.822 37.272 38.000 0.157 0.000 1.031 99 I HN -0.012 nan 8.210 nan 0.000 0.420 100 L N 0.547 121.871 121.223 0.169 0.000 2.005 100 L HA -0.165 4.175 4.340 0.000 0.000 0.207 100 L C 2.326 179.222 176.870 0.042 0.000 1.072 100 L CA 1.830 56.728 54.840 0.095 0.000 0.744 100 L CB -0.921 41.202 42.059 0.107 0.000 0.895 100 L HN -0.020 nan 8.230 nan 0.000 0.433 101 F N 0.592 120.579 119.950 0.062 0.000 2.087 101 F HA -0.270 4.257 4.527 0.000 0.000 0.299 101 F C 2.888 178.744 175.800 0.094 0.000 1.100 101 F CA 2.396 60.433 58.000 0.062 0.000 1.226 101 F CB -0.540 38.484 39.000 0.040 0.000 0.983 101 F HN 0.179 nan 8.300 nan 0.000 0.479 102 R N 0.248 120.895 120.500 0.246 0.000 2.115 102 R HA -0.121 4.219 4.340 0.000 0.000 0.226 102 R C 2.305 178.786 176.300 0.302 0.000 1.100 102 R CA 1.570 57.817 56.100 0.245 0.000 0.980 102 R CB -0.399 30.022 30.300 0.202 0.000 0.875 102 R HN 0.381 nan 8.270 nan 0.000 0.445 103 S N -0.624 115.173 115.700 0.162 0.000 2.395 103 S HA -0.112 4.358 4.470 0.000 0.000 0.225 103 S C 1.711 176.367 174.600 0.094 0.000 1.027 103 S CA 0.657 58.889 58.200 0.053 0.000 0.965 103 S CB 0.141 63.319 63.200 -0.037 0.000 0.812 103 S HN 0.415 nan 8.310 nan 0.000 0.482 104 Q N 0.946 120.787 119.800 0.068 0.000 2.219 104 Q HA 0.340 4.680 4.340 0.000 0.000 0.209 104 Q C -0.551 175.484 176.000 0.057 0.000 0.854 104 Q CA -0.044 55.781 55.803 0.036 0.000 0.960 104 Q CB 0.389 29.082 28.738 -0.075 0.000 1.116 104 Q HN 0.606 nan 8.270 nan 0.000 0.500 105 E N 0.813 121.092 120.200 0.131 0.000 2.105 105 E HA 0.128 4.478 4.350 0.000 0.000 0.285 105 E C -0.622 176.042 176.600 0.108 0.000 1.055 105 E CA -0.305 56.157 56.400 0.103 0.000 0.843 105 E CB 0.648 30.409 29.700 0.101 0.000 1.067 105 E HN 0.200 nan 8.360 nan 0.000 0.398 106 M N 4.960 124.590 119.600 0.051 0.000 2.217 106 M HA 0.210 4.690 4.480 0.000 0.000 0.354 106 M C -1.996 174.181 176.300 -0.204 0.000 1.225 106 M CA -2.801 52.487 55.300 -0.020 0.000 1.137 106 M CB -0.298 32.315 32.600 0.021 0.000 1.576 106 M HN 0.275 nan 8.290 nan 0.000 0.461 107 P HA 0.078 nan 4.420 nan 0.000 0.266 107 P C -0.175 176.996 177.300 -0.215 0.000 1.195 107 P CA 0.066 62.938 63.100 -0.380 0.000 0.768 107 P CB 0.417 31.805 31.700 -0.521 0.000 0.838 108 N N 1.393 119.994 118.700 -0.165 0.000 2.412 108 N HA -0.054 4.686 4.740 0.000 0.000 0.184 108 N C 0.025 175.469 175.510 -0.111 0.000 1.101 108 N CA 0.236 53.218 53.050 -0.113 0.000 0.881 108 N CB 0.064 38.501 38.487 -0.084 0.000 0.969 108 N HN 0.538 nan 8.380 nan 0.000 0.459 109 D N 0.836 121.152 120.400 -0.140 0.000 3.010 109 D HA 0.202 4.842 4.640 0.000 0.000 0.347 109 D C -2.674 173.536 176.300 -0.149 0.000 1.340 109 D CA -1.439 52.486 54.000 -0.125 0.000 0.858 109 D CB 0.320 41.048 40.800 -0.120 0.000 1.111 109 D HN 0.026 nan 8.370 nan 0.000 0.482 110 P HA 0.179 nan 4.420 nan 0.000 0.275 110 P C 0.605 177.827 177.300 -0.130 0.000 1.227 110 P CA -0.184 62.815 63.100 -0.168 0.000 0.781 110 P CB 1.531 33.135 31.700 -0.160 0.000 0.906 111 D N 0.611 120.926 120.400 -0.142 0.000 2.219 111 D HA -0.041 4.600 4.640 0.000 0.000 0.205 111 D C 0.468 176.708 176.300 -0.100 0.000 0.970 111 D CA 1.439 55.371 54.000 -0.114 0.000 0.851 111 D CB 0.189 40.906 40.800 -0.138 0.000 0.943 111 D HN 0.159 nan 8.370 nan 0.000 0.488 112 L N 0.123 121.265 121.223 -0.136 0.000 2.565 112 L HA 0.267 4.607 4.340 0.000 0.000 0.261 112 L C -1.599 175.168 176.870 -0.171 0.000 0.932 112 L CA -0.669 54.096 54.840 -0.125 0.000 0.878 112 L CB 2.225 44.172 42.059 -0.187 0.000 1.333 112 L HN -0.363 nan 8.230 nan 0.000 0.409 113 V N 5.993 125.824 119.914 -0.137 0.000 2.459 113 V HA 0.605 4.726 4.120 0.000 0.000 0.295 113 V C 0.030 175.986 176.094 -0.230 0.000 1.029 113 V CA -0.358 61.845 62.300 -0.162 0.000 0.874 113 V CB 1.676 33.440 31.823 -0.098 0.000 0.985 113 V HN 0.650 nan 8.190 nan 0.000 0.438 114 I N 3.784 124.181 120.570 -0.288 0.000 2.646 114 I HA 0.531 4.702 4.170 0.000 0.000 0.299 114 I C -0.314 175.680 176.117 -0.204 0.000 1.036 114 I CA -0.839 60.260 61.300 -0.336 0.000 1.074 114 I CB 2.297 40.020 38.000 -0.462 0.000 1.258 114 I HN 0.507 nan 8.210 nan 0.000 0.430 115 K N 4.202 124.526 120.400 -0.126 0.000 2.274 115 K HA 0.762 5.082 4.320 0.000 0.000 0.262 115 K C -1.139 175.383 176.600 -0.129 0.000 0.961 115 K CA -0.430 55.790 56.287 -0.113 0.000 0.833 115 K CB 1.603 34.066 32.500 -0.063 0.000 1.102 115 K HN 0.718 nan 8.250 nan 0.000 0.436 116 A N 5.265 127.954 122.820 -0.218 0.000 2.287 116 A HA 0.582 4.902 4.320 0.000 0.000 0.317 116 A C -1.064 176.428 177.584 -0.155 0.000 1.220 116 A CA -0.770 51.073 52.037 -0.324 0.000 0.835 116 A CB 0.211 18.877 19.000 -0.557 0.000 1.180 116 A HN 0.661 nan 8.150 nan 0.000 0.500 117 I N 1.889 122.347 120.570 -0.186 0.000 2.433 117 I HA 0.568 4.738 4.170 0.000 0.000 0.292 117 I C 0.744 176.557 176.117 -0.507 0.000 1.001 117 I CA -0.089 61.055 61.300 -0.260 0.000 1.119 117 I CB 2.289 40.120 38.000 -0.282 0.000 1.289 117 I HN 0.651 nan 8.210 nan 0.000 0.438 118 G N 4.385 112.754 108.800 -0.719 0.000 2.379 118 G HA2 0.651 4.611 3.960 0.000 0.000 0.327 118 G HA3 0.651 4.611 3.960 0.000 0.000 0.327 118 G C -0.935 173.025 174.900 -1.567 0.000 1.145 118 G CA -0.242 44.042 45.100 -1.359 0.000 0.905 118 G HN 0.537 nan 8.290 nan 0.000 0.466 119 H N 0.599 118.821 119.070 -1.415 0.000 2.895 119 H HA 0.263 4.819 4.556 0.000 0.000 0.373 119 H C -0.396 174.310 175.328 -1.037 0.000 1.174 119 H CA -0.546 54.869 56.048 -1.056 0.000 1.144 119 H CB 2.003 31.028 29.762 -1.228 0.000 1.793 119 H HN 0.478 nan 8.280 nan 0.000 0.551 120 Q N 1.615 121.038 119.800 -0.629 0.000 2.301 120 Q HA 0.014 4.354 4.340 0.000 0.000 0.262 120 Q C -0.484 175.043 176.000 -0.788 0.000 1.168 120 Q CA 0.492 55.479 55.803 -1.360 0.000 0.908 120 Q CB 0.560 28.175 28.738 -1.871 0.000 1.348 120 Q HN 0.367 nan 8.270 nan 0.000 0.441 121 W N 5.347 126.779 121.300 0.220 0.000 2.237 121 W HA 0.250 4.910 4.660 0.000 0.000 0.289 121 W C -0.863 175.763 176.519 0.178 0.000 0.988 121 W CA -0.615 56.795 57.345 0.108 0.000 1.671 121 W CB 0.257 29.806 29.460 0.149 0.000 1.746 121 W HN 0.605 nan 8.180 nan 0.000 0.380 122 Y N -1.283 118.922 120.300 -0.159 0.000 2.774 122 Y HA 0.567 5.117 4.550 0.000 0.000 0.346 122 Y C -1.859 173.840 175.900 -0.335 0.000 1.222 122 Y CA -2.360 55.682 58.100 -0.096 0.000 1.088 122 Y CB 0.478 38.986 38.460 0.079 0.000 1.354 122 Y HN -0.026 nan 8.280 nan 0.000 0.455 123 W N 1.445 122.753 121.300 0.012 0.000 2.520 123 W HA 0.766 5.426 4.660 0.000 0.000 0.323 123 W C -0.748 175.712 176.519 -0.099 0.000 1.062 123 W CA -0.746 56.469 57.345 -0.216 0.000 1.215 123 W CB 2.259 31.627 29.460 -0.153 0.000 1.340 123 W HN 0.537 nan 8.180 nan 0.000 0.516 124 S N 1.800 117.464 115.700 -0.060 0.000 2.554 124 S HA 0.506 4.976 4.470 0.000 0.000 0.278 124 S C -1.235 172.989 174.600 -0.628 0.000 1.242 124 S CA -0.603 57.537 58.200 -0.100 0.000 1.051 124 S CB 0.478 63.731 63.200 0.090 0.000 0.986 124 S HN 0.270 nan 8.310 nan 0.000 0.502 125 Y N 0.924 121.136 120.300 -0.146 0.000 2.429 125 Y HA 0.464 5.014 4.550 0.000 0.000 0.342 125 Y C 0.503 176.304 175.900 -0.165 0.000 1.004 125 Y CA -0.902 57.045 58.100 -0.255 0.000 1.075 125 Y CB 1.264 39.417 38.460 -0.512 0.000 1.214 125 Y HN 0.579 nan 8.280 nan 0.000 0.455 126 E N 1.937 122.210 120.200 0.122 0.000 2.222 126 E HA 0.337 4.687 4.350 0.000 0.000 0.267 126 E C -1.742 175.060 176.600 0.337 0.000 0.884 126 E CA -1.060 55.467 56.400 0.212 0.000 0.764 126 E CB 1.791 31.558 29.700 0.112 0.000 1.169 126 E HN 0.466 nan 8.360 nan 0.000 0.413 127 Y N 2.284 122.659 120.300 0.126 0.000 2.841 127 Y HA 0.207 4.757 4.550 0.000 0.000 0.329 127 Y C -1.682 174.283 175.900 0.108 0.000 1.062 127 Y CA -2.887 55.300 58.100 0.145 0.000 1.281 127 Y CB 0.515 39.115 38.460 0.233 0.000 1.147 127 Y HN 0.452 nan 8.280 nan 0.000 0.521 128 P HA -0.027 nan 4.420 nan 0.000 0.237 128 P C 0.434 177.802 177.300 0.113 0.000 1.178 128 P CA 1.017 64.190 63.100 0.123 0.000 0.766 128 P CB 0.599 32.339 31.700 0.066 0.000 0.876 129 N N -0.378 118.402 118.700 0.134 0.000 2.236 129 N HA 0.021 4.761 4.740 0.000 0.000 0.196 129 N C 0.462 176.054 175.510 0.137 0.000 1.114 129 N CA 0.417 53.533 53.050 0.110 0.000 0.859 129 N CB 0.270 38.812 38.487 0.091 0.000 0.982 129 N HN 0.140 nan 8.380 nan 0.000 0.493 130 D N -0.720 119.791 120.400 0.184 0.000 2.520 130 D HA 0.138 4.779 4.640 0.000 0.000 0.223 130 D C 0.658 177.028 176.300 0.117 0.000 1.186 130 D CA -0.003 54.099 54.000 0.171 0.000 0.821 130 D CB 0.922 41.882 40.800 0.266 0.000 1.072 130 D HN 0.137 nan 8.370 nan 0.000 0.518 131 G N 1.625 110.496 108.800 0.120 0.000 2.356 131 G HA2 -0.252 3.708 3.960 0.000 0.000 0.296 131 G HA3 -0.252 3.708 3.960 0.000 0.000 0.296 131 G C 0.169 175.131 174.900 0.104 0.000 1.022 131 G CA 0.431 45.589 45.100 0.097 0.000 0.961 131 G HN 0.261 nan 8.290 nan 0.000 0.510 132 V N -0.560 119.444 119.914 0.149 0.000 2.769 132 V HA 0.970 5.090 4.120 0.000 0.000 0.312 132 V C 0.320 176.561 176.094 0.245 0.000 1.061 132 V CA -0.145 62.249 62.300 0.157 0.000 0.931 132 V CB 2.049 33.855 31.823 -0.028 0.000 1.010 132 V HN 1.654 nan 8.190 nan 0.000 0.433 133 A N 4.257 127.263 122.820 0.309 0.000 2.530 133 A HA 0.881 5.201 4.320 0.000 0.000 0.297 133 A C -1.303 176.503 177.584 0.370 0.000 1.059 133 A CA -0.475 51.704 52.037 0.237 0.000 0.782 133 A CB 1.181 20.295 19.000 0.189 0.000 1.301 133 A HN 1.474 nan 8.150 nan 0.000 0.394 134 F N -0.285 119.764 119.950 0.166 0.000 2.713 134 F HA 0.823 5.351 4.527 0.000 0.000 0.311 134 F C -1.291 174.655 175.800 0.242 0.000 1.141 134 F CA -1.022 57.034 58.000 0.094 0.000 0.939 134 F CB 0.923 39.660 39.000 -0.438 0.000 1.325 134 F HN 0.312 nan 8.300 nan 0.000 0.453 135 D N 1.181 121.859 120.400 0.463 0.000 2.198 135 D HA 0.688 5.328 4.640 0.000 0.000 0.247 135 D C -0.934 175.711 176.300 0.575 0.000 1.010 135 D CA -0.206 54.069 54.000 0.458 0.000 0.880 135 D CB 2.052 43.046 40.800 0.323 0.000 1.209 135 D HN 0.951 nan 8.370 nan 0.000 0.451 136 A N 2.068 125.262 122.820 0.625 0.000 2.371 136 A HA 0.718 5.038 4.320 0.000 0.000 0.311 136 A C -1.313 176.581 177.584 0.516 0.000 1.068 136 A CA -0.626 51.758 52.037 0.580 0.000 0.744 136 A CB 1.061 20.474 19.000 0.688 0.000 1.239 136 A HN 0.441 nan 8.150 nan 0.000 0.435 137 L N 2.421 123.866 121.223 0.370 0.000 2.409 137 L HA 0.464 4.804 4.340 0.000 0.000 0.262 137 L C -0.066 176.958 176.870 0.256 0.000 0.992 137 L CA -0.466 54.551 54.840 0.296 0.000 0.817 137 L CB 2.160 44.314 42.059 0.159 0.000 1.350 137 L HN 0.970 nan 8.230 nan 0.000 0.411 138 M N 2.410 122.152 119.600 0.237 0.000 2.252 138 M HA 0.217 4.698 4.480 0.000 0.000 0.333 138 M C -0.621 175.774 176.300 0.158 0.000 1.111 138 M CA 0.018 55.427 55.300 0.182 0.000 1.140 138 M CB 0.628 33.333 32.600 0.175 0.000 1.538 138 M HN 0.429 nan 8.290 nan 0.000 0.448 139 L N 3.111 124.416 121.223 0.137 0.000 2.453 139 L HA 0.232 4.572 4.340 0.000 0.000 0.261 139 L C 0.467 177.454 176.870 0.195 0.000 1.179 139 L CA -0.434 54.494 54.840 0.148 0.000 0.813 139 L CB 0.662 42.797 42.059 0.127 0.000 1.110 139 L HN 0.659 nan 8.230 nan 0.000 0.466 140 E N 0.864 121.156 120.200 0.153 0.000 2.227 140 E HA 0.183 4.533 4.350 0.000 0.000 0.268 140 E C 0.465 177.081 176.600 0.027 0.000 0.990 140 E CA -0.489 55.985 56.400 0.122 0.000 0.856 140 E CB 1.672 31.400 29.700 0.046 0.000 1.159 140 E HN 0.371 nan 8.360 nan 0.000 0.401 141 K N 1.201 121.466 120.400 -0.226 0.000 2.089 141 K HA -0.254 4.066 4.320 0.000 0.000 0.210 141 K C 1.461 178.007 176.600 -0.090 0.000 1.048 141 K CA 2.069 58.184 56.287 -0.286 0.000 0.926 141 K CB 0.063 32.269 32.500 -0.490 0.000 0.714 141 K HN 0.386 nan 8.250 nan 0.000 0.448 142 E N 0.562 120.720 120.200 -0.070 0.000 2.150 142 E HA -0.118 4.232 4.350 0.000 0.000 0.193 142 E C 1.804 178.416 176.600 0.021 0.000 0.985 142 E CA 1.106 57.491 56.400 -0.025 0.000 0.814 142 E CB -0.219 29.465 29.700 -0.027 0.000 0.752 142 E HN 0.312 nan 8.360 nan 0.000 0.466 143 A N 0.946 123.793 122.820 0.045 0.000 2.178 143 A HA -0.068 4.252 4.320 0.000 0.000 0.218 143 A C 1.999 179.661 177.584 0.129 0.000 1.157 143 A CA 0.741 52.828 52.037 0.085 0.000 0.689 143 A CB -0.661 18.398 19.000 0.099 0.000 0.787 143 A HN 0.195 nan 8.150 nan 0.000 0.465 144 L N -0.964 120.336 121.223 0.129 0.000 2.005 144 L HA -0.155 4.185 4.340 0.000 0.000 0.207 144 L C 3.010 179.988 176.870 0.180 0.000 1.072 144 L CA 1.248 56.210 54.840 0.203 0.000 0.744 144 L CB -0.598 41.574 42.059 0.188 0.000 0.895 144 L HN 0.362 nan 8.230 nan 0.000 0.433 145 A N -0.533 122.350 122.820 0.106 0.000 2.015 145 A HA -0.185 4.135 4.320 0.000 0.000 0.219 145 A C 1.806 179.423 177.584 0.056 0.000 1.163 145 A CA 1.701 53.783 52.037 0.074 0.000 0.646 145 A CB -0.413 18.616 19.000 0.048 0.000 0.806 145 A HN 0.358 nan 8.150 nan 0.000 0.448 146 D N -0.328 120.112 120.400 0.066 0.000 2.289 146 D HA 0.132 4.772 4.640 0.000 0.000 0.207 146 D C 1.703 178.037 176.300 0.057 0.000 0.966 146 D CA 1.116 55.148 54.000 0.052 0.000 0.868 146 D CB -0.038 40.795 40.800 0.055 0.000 0.943 146 D HN 0.428 nan 8.370 nan 0.000 0.514 147 A N -0.463 122.416 122.820 0.098 0.000 2.275 147 A HA 0.486 4.806 4.320 0.000 0.000 0.212 147 A C 1.713 179.219 177.584 -0.129 0.000 1.201 147 A CA 0.802 52.899 52.037 0.100 0.000 0.843 147 A CB -0.008 19.171 19.000 0.298 0.000 0.873 147 A HN 0.187 nan 8.150 nan 0.000 0.492 148 G N -1.973 106.748 108.800 -0.133 0.000 2.176 148 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 148 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 148 G C -0.030 174.656 174.900 -0.357 0.000 0.979 148 G CA 0.371 45.318 45.100 -0.254 0.000 0.641 148 G HN 0.424 nan 8.290 nan 0.000 0.530 149 Y N 2.097 122.451 120.300 0.091 0.000 2.301 149 Y HA 0.541 5.091 4.550 0.000 0.000 0.328 149 Y C 1.340 177.283 175.900 0.071 0.000 1.242 149 Y CA -0.287 57.874 58.100 0.102 0.000 1.323 149 Y CB 1.042 39.575 38.460 0.121 0.000 1.266 149 Y HN 0.321 nan 8.280 nan 0.000 0.527 150 S N 0.644 116.497 115.700 0.254 0.000 2.669 150 S HA 0.180 4.650 4.470 0.000 0.000 0.270 150 S C 0.814 175.487 174.600 0.122 0.000 1.225 150 S CA -0.878 57.406 58.200 0.141 0.000 0.991 150 S CB 1.124 64.385 63.200 0.102 0.000 0.987 150 S HN 0.624 nan 8.310 nan 0.000 0.552 151 E N 1.731 121.978 120.200 0.078 0.000 2.058 151 E HA -0.178 4.172 4.350 0.000 0.000 0.194 151 E C 1.344 177.987 176.600 0.071 0.000 0.997 151 E CA 1.765 58.202 56.400 0.062 0.000 0.801 151 E CB -0.855 28.864 29.700 0.031 0.000 0.746 151 E HN 0.953 nan 8.360 nan 0.000 0.450 152 D N 0.314 120.744 120.400 0.049 0.000 2.379 152 D HA -0.116 4.524 4.640 0.000 0.000 0.243 152 D C 0.655 176.938 176.300 -0.028 0.000 1.088 152 D CA 0.461 54.475 54.000 0.024 0.000 0.925 152 D CB -0.320 40.486 40.800 0.010 0.000 0.888 152 D HN 0.201 nan 8.370 nan 0.000 0.529 153 E N -1.564 118.623 120.200 -0.022 0.000 2.548 153 E HA 0.013 4.363 4.350 0.000 0.000 0.206 153 E C 0.453 176.930 176.600 -0.205 0.000 1.005 153 E CA -0.437 55.841 56.400 -0.203 0.000 0.951 153 E CB -0.039 29.575 29.700 -0.143 0.000 1.035 153 E HN 0.205 nan 8.360 nan 0.000 0.470 154 Y N 0.994 121.199 120.300 -0.160 0.000 2.096 154 Y HA -0.244 4.306 4.550 0.000 0.000 0.278 154 Y C 1.233 177.055 175.900 -0.130 0.000 1.192 154 Y CA 1.673 59.703 58.100 -0.116 0.000 1.143 154 Y CB 0.011 38.441 38.460 -0.051 0.000 0.963 154 Y HN 0.052 nan 8.280 nan 0.000 0.505 155 L N -0.191 120.710 121.223 -0.536 0.000 2.685 155 L HA 0.109 4.449 4.340 0.000 0.000 0.233 155 L C 1.108 177.728 176.870 -0.415 0.000 1.173 155 L CA -0.024 54.435 54.840 -0.636 0.000 0.961 155 L CB 0.031 41.703 42.059 -0.646 0.000 1.217 155 L HN 0.211 nan 8.230 nan 0.000 0.478 156 L N -0.880 120.059 121.223 -0.472 0.000 2.500 156 L HA 0.370 4.710 4.340 0.000 0.000 0.219 156 L C 1.328 177.970 176.870 -0.380 0.000 1.057 156 L CA -0.122 54.398 54.840 -0.533 0.000 0.854 156 L CB -0.071 41.316 42.059 -1.120 0.000 1.078 156 L HN 0.120 nan 8.230 nan 0.000 0.480 157 A N 1.018 123.556 122.820 -0.469 0.000 2.409 157 A HA 0.474 4.794 4.320 0.000 0.000 0.262 157 A C 0.426 177.887 177.584 -0.205 0.000 1.113 157 A CA 0.029 51.744 52.037 -0.537 0.000 0.790 157 A CB -0.141 18.196 19.000 -1.105 0.000 1.046 157 A HN 0.329 nan 8.150 nan 0.000 0.496 158 T N -0.661 113.870 114.554 -0.037 0.000 2.938 158 T HA 0.513 4.863 4.350 0.000 0.000 0.285 158 T C 0.570 175.397 174.700 0.213 0.000 1.028 158 T CA 0.044 62.231 62.100 0.144 0.000 1.005 158 T CB 1.245 70.271 68.868 0.263 0.000 1.157 158 T HN 0.574 nan 8.240 nan 0.000 0.550 159 D N 0.394 120.944 120.400 0.249 0.000 2.120 159 D HA -0.021 4.620 4.640 0.000 0.000 0.202 159 D C 0.124 176.586 176.300 0.271 0.000 0.972 159 D CA 0.700 54.855 54.000 0.257 0.000 0.837 159 D CB -0.796 40.136 40.800 0.220 0.000 0.989 159 D HN 0.640 nan 8.370 nan 0.000 0.469 160 N N 1.306 120.170 118.700 0.274 0.000 2.421 160 N HA 0.409 5.149 4.740 0.000 0.000 0.285 160 N C -2.645 173.012 175.510 0.245 0.000 1.027 160 N CA -1.557 51.607 53.050 0.189 0.000 0.918 160 N CB 2.092 40.591 38.487 0.021 0.000 1.152 160 N HN 0.061 nan 8.380 nan 0.000 0.485 161 P HA 0.106 nan 4.420 nan 0.000 0.282 161 P C -0.569 176.826 177.300 0.159 0.000 1.249 161 P CA -0.424 62.763 63.100 0.145 0.000 0.806 161 P CB 0.937 32.683 31.700 0.076 0.000 0.984 162 V N 3.727 123.696 119.914 0.092 0.000 2.446 162 V HA 0.081 4.201 4.120 0.000 0.000 0.276 162 V C 0.969 177.057 176.094 -0.009 0.000 1.030 162 V CA -0.016 62.307 62.300 0.038 0.000 1.033 162 V CB 0.569 32.277 31.823 -0.192 0.000 0.993 162 V HN 0.448 nan 8.190 nan 0.000 0.477 163 V N 7.168 126.986 119.914 -0.159 0.000 2.581 163 V HA 0.933 5.053 4.120 0.000 0.000 0.303 163 V C -0.385 175.647 176.094 -0.104 0.000 1.041 163 V CA -0.274 61.791 62.300 -0.392 0.000 0.907 163 V CB 2.042 33.290 31.823 -0.959 0.000 0.994 163 V HN 0.913 nan 8.190 nan 0.000 0.442 164 V N 3.146 123.033 119.914 -0.046 0.000 2.971 164 V HA 0.816 4.937 4.120 0.000 0.000 0.309 164 V C -2.996 172.992 176.094 -0.177 0.000 1.130 164 V CA -2.093 60.130 62.300 -0.129 0.000 0.964 164 V CB 2.165 33.959 31.823 -0.048 0.000 1.029 164 V HN 0.839 nan 8.190 nan 0.000 0.427 165 P HA 0.314 nan 4.420 nan 0.000 0.280 165 P C 0.023 177.236 177.300 -0.146 0.000 1.244 165 P CA -0.042 62.898 63.100 -0.267 0.000 0.784 165 P CB 1.474 32.904 31.700 -0.450 0.000 0.913 166 V N -0.158 119.724 119.914 -0.053 0.000 2.963 166 V HA 0.423 4.543 4.120 0.000 0.000 0.306 166 V C 1.482 177.543 176.094 -0.055 0.000 1.077 166 V CA 0.283 62.562 62.300 -0.035 0.000 1.124 166 V CB -0.934 30.894 31.823 0.008 0.000 0.987 166 V HN 0.971 nan 8.190 nan 0.000 0.487 167 G N 1.193 109.959 108.800 -0.056 0.000 2.272 167 G HA2 -0.190 3.770 3.960 0.000 0.000 0.280 167 G HA3 -0.190 3.770 3.960 0.000 0.000 0.280 167 G C -0.096 174.767 174.900 -0.061 0.000 1.067 167 G CA 0.482 45.557 45.100 -0.042 0.000 0.902 167 G HN 0.807 nan 8.290 nan 0.000 0.500 168 K N -0.793 119.550 120.400 -0.094 0.000 2.551 168 K HA 0.324 4.644 4.320 0.000 0.000 0.269 168 K C -0.253 176.259 176.600 -0.146 0.000 0.949 168 K CA -0.939 55.276 56.287 -0.120 0.000 0.849 168 K CB 1.637 34.039 32.500 -0.162 0.000 1.411 168 K HN 0.194 nan 8.250 nan 0.000 0.432 169 K N 1.507 121.815 120.400 -0.154 0.000 2.316 169 K HA 0.305 4.625 4.320 0.000 0.000 0.289 169 K C -0.337 176.108 176.600 -0.259 0.000 1.070 169 K CA -0.410 55.780 56.287 -0.162 0.000 0.928 169 K CB 0.837 33.195 32.500 -0.237 0.000 1.039 169 K HN 0.171 nan 8.250 nan 0.000 0.480 170 V N 4.918 124.576 119.914 -0.426 0.000 2.398 170 V HA 0.258 4.378 4.120 0.000 0.000 0.286 170 V C -0.517 175.310 176.094 -0.446 0.000 1.026 170 V CA -1.004 60.962 62.300 -0.557 0.000 0.868 170 V CB 1.362 32.600 31.823 -0.975 0.000 0.982 170 V HN 0.558 nan 8.190 nan 0.000 0.443 171 L N 6.534 127.592 121.223 -0.275 0.000 2.257 171 L HA 0.571 4.911 4.340 0.000 0.000 0.290 171 L C -0.316 176.426 176.870 -0.213 0.000 1.044 171 L CA 0.191 54.933 54.840 -0.164 0.000 0.810 171 L CB 1.404 43.392 42.059 -0.118 0.000 1.193 171 L HN 0.481 nan 8.230 nan 0.000 0.425 172 V N 5.389 125.181 119.914 -0.203 0.000 2.407 172 V HA 0.348 4.468 4.120 0.000 0.000 0.278 172 V C -0.065 175.918 176.094 -0.185 0.000 1.037 172 V CA -0.646 61.494 62.300 -0.266 0.000 0.900 172 V CB 1.201 32.766 31.823 -0.430 0.000 0.983 172 V HN 0.780 nan 8.190 nan 0.000 0.459 173 Q N 3.835 123.534 119.800 -0.169 0.000 2.241 173 Q HA 0.705 5.045 4.340 0.000 0.000 0.254 173 Q C -0.611 175.310 176.000 -0.132 0.000 0.917 173 Q CA -0.616 55.120 55.803 -0.112 0.000 0.919 173 Q CB 2.425 31.114 28.738 -0.081 0.000 1.237 173 Q HN 0.605 nan 8.270 nan 0.000 0.434 174 V N 0.447 120.313 119.914 -0.079 0.000 2.540 174 V HA 0.820 4.940 4.120 0.000 0.000 0.302 174 V C -0.926 175.171 176.094 0.004 0.000 1.035 174 V CA 0.092 62.363 62.300 -0.048 0.000 0.873 174 V CB 1.816 33.620 31.823 -0.032 0.000 0.992 174 V HN 0.940 nan 8.190 nan 0.000 0.428 175 T N 3.828 118.387 114.554 0.009 0.000 2.671 175 T HA 0.905 5.255 4.350 0.000 0.000 0.300 175 T C -0.884 173.799 174.700 -0.029 0.000 1.238 175 T CA 0.135 62.233 62.100 -0.002 0.000 1.020 175 T CB 1.768 70.619 68.868 -0.028 0.000 1.503 175 T HN 1.946 nan 8.240 nan 0.000 0.497 176 A N -0.066 122.713 122.820 -0.067 0.000 2.594 176 A HA 0.697 5.018 4.320 0.000 0.000 0.291 176 A C 0.794 178.289 177.584 -0.149 0.000 1.105 176 A CA 0.235 52.179 52.037 -0.155 0.000 0.694 176 A CB 1.109 20.120 19.000 0.017 0.000 1.291 176 A HN 1.026 nan 8.150 nan 0.000 0.410 177 T N -2.910 111.524 114.554 -0.200 0.000 3.034 177 T HA 0.118 4.468 4.350 0.000 0.000 0.248 177 T C 0.693 175.378 174.700 -0.025 0.000 1.040 177 T CA 1.416 63.484 62.100 -0.053 0.000 1.107 177 T CB -0.208 68.704 68.868 0.073 0.000 0.932 177 T HN 0.623 nan 8.240 nan 0.000 0.474 178 D N 1.037 121.419 120.400 -0.030 0.000 2.943 178 D HA 0.361 5.002 4.640 0.000 0.000 0.282 178 D C 0.639 176.907 176.300 -0.053 0.000 1.148 178 D CA -0.027 53.952 54.000 -0.036 0.000 1.006 178 D CB -0.200 40.562 40.800 -0.062 0.000 1.168 178 D HN 0.354 nan 8.370 nan 0.000 0.450 179 V N -0.148 119.718 119.914 -0.081 0.000 3.156 179 V HA 0.379 4.499 4.120 0.000 0.000 0.310 179 V C -0.688 175.242 176.094 -0.274 0.000 1.234 179 V CA -1.152 61.047 62.300 -0.169 0.000 1.065 179 V CB 2.674 34.378 31.823 -0.199 0.000 1.088 179 V HN 0.122 nan 8.190 nan 0.000 0.451 180 I N 2.422 122.821 120.570 -0.285 0.000 2.474 180 I HA 0.354 4.524 4.170 0.000 0.000 0.287 180 I C 0.080 175.962 176.117 -0.393 0.000 1.048 180 I CA -0.099 61.086 61.300 -0.192 0.000 1.383 180 I CB 0.350 38.297 38.000 -0.088 0.000 1.412 180 I HN 0.645 nan 8.210 nan 0.000 0.531 181 H N 4.253 123.329 119.070 0.010 0.000 3.436 181 H HA 0.862 5.418 4.556 0.000 0.000 0.312 181 H C -0.777 174.700 175.328 0.248 0.000 1.675 181 H CA -1.146 54.953 56.048 0.085 0.000 1.361 181 H CB 1.829 31.510 29.762 -0.135 0.000 1.731 181 H HN 0.584 nan 8.280 nan 0.000 0.732 182 A N 0.085 123.245 122.820 0.567 0.000 2.574 182 A HA 0.351 4.671 4.320 0.000 0.000 0.297 182 A C -2.282 175.614 177.584 0.520 0.000 1.062 182 A CA -0.597 51.733 52.037 0.488 0.000 0.686 182 A CB 1.399 20.557 19.000 0.262 0.000 1.285 182 A HN 0.586 nan 8.150 nan 0.000 0.403 183 W N 1.425 122.802 121.300 0.128 0.000 2.433 183 W HA 0.662 5.322 4.660 0.000 0.000 0.315 183 W C 0.085 176.530 176.519 -0.123 0.000 1.087 183 W CA 0.536 57.750 57.345 -0.219 0.000 1.205 183 W CB 1.844 31.073 29.460 -0.386 0.000 1.288 183 W HN 0.976 nan 8.180 nan 0.000 0.504 184 T N 6.580 120.746 114.554 -0.648 0.000 2.942 184 T HA 0.513 4.863 4.350 0.000 0.000 0.327 184 T C -1.889 172.340 174.700 -0.785 0.000 1.360 184 T CA -0.725 61.100 62.100 -0.458 0.000 1.055 184 T CB 0.712 69.456 68.868 -0.206 0.000 1.261 184 T HN 0.194 nan 8.240 nan 0.000 0.485 185 I N 5.786 125.972 120.570 -0.640 0.000 2.466 185 I HA 0.326 4.496 4.170 0.000 0.000 0.279 185 I C -1.798 174.026 176.117 -0.487 0.000 1.033 185 I CA -2.399 58.475 61.300 -0.710 0.000 1.123 185 I CB 0.992 38.304 38.000 -1.147 0.000 1.237 185 I HN 0.496 nan 8.210 nan 0.000 0.460 186 P HA -0.296 nan 4.420 nan 0.000 0.219 186 P C 1.584 178.766 177.300 -0.198 0.000 1.159 186 P CA 2.748 65.736 63.100 -0.187 0.000 0.944 186 P CB 0.408 32.042 31.700 -0.111 0.000 0.792 187 A N -2.681 119.987 122.820 -0.254 0.000 2.194 187 A HA -0.174 4.146 4.320 0.000 0.000 0.220 187 A C 1.316 178.833 177.584 -0.111 0.000 1.162 187 A CA 1.546 53.480 52.037 -0.172 0.000 0.674 187 A CB -1.259 17.709 19.000 -0.053 0.000 0.789 187 A HN 0.169 nan 8.150 nan 0.000 0.470 188 F N -2.400 117.356 119.950 -0.322 0.000 2.728 188 F HA 0.509 5.036 4.527 0.000 0.000 0.314 188 F C 1.413 177.036 175.800 -0.295 0.000 1.094 188 F CA -0.786 56.986 58.000 -0.379 0.000 1.217 188 F CB -0.650 38.000 39.000 -0.584 0.000 1.056 188 F HN 0.327 nan 8.300 nan 0.000 0.577 189 A N 1.044 123.804 122.820 -0.101 0.000 2.800 189 A HA -0.016 4.304 4.320 0.000 0.000 0.292 189 A C -0.007 177.526 177.584 -0.085 0.000 1.474 189 A CA 0.667 52.638 52.037 -0.110 0.000 0.744 189 A CB -2.507 16.413 19.000 -0.133 0.000 1.044 189 A HN 0.620 nan 8.150 nan 0.000 0.489 190 V N -3.101 116.776 119.914 -0.062 0.000 2.914 190 V HA 1.002 5.122 4.120 0.000 0.000 0.314 190 V C -0.472 175.634 176.094 0.019 0.000 1.084 190 V CA -0.385 61.920 62.300 0.008 0.000 0.963 190 V CB 2.032 33.931 31.823 0.126 0.000 1.025 190 V HN 1.335 nan 8.190 nan 0.000 0.432 191 K N 2.229 122.667 120.400 0.063 0.000 2.570 191 K HA 0.695 5.015 4.320 0.000 0.000 0.256 191 K C -1.568 175.099 176.600 0.112 0.000 0.939 191 K CA -0.433 55.896 56.287 0.069 0.000 0.833 191 K CB 2.359 34.875 32.500 0.028 0.000 1.318 191 K HN 1.012 nan 8.250 nan 0.000 0.433 192 Q N 2.213 122.113 119.800 0.168 0.000 2.391 192 Q HA 0.370 4.710 4.340 0.000 0.000 0.279 192 Q C -1.870 174.240 176.000 0.182 0.000 1.028 192 Q CA -0.554 55.337 55.803 0.147 0.000 0.836 192 Q CB 2.010 30.830 28.738 0.136 0.000 1.414 192 Q HN 0.641 nan 8.270 nan 0.000 0.397 193 D N 1.345 121.829 120.400 0.140 0.000 2.302 193 D HA 0.539 5.179 4.640 0.000 0.000 0.248 193 D C -0.863 175.537 176.300 0.167 0.000 1.094 193 D CA 0.170 54.262 54.000 0.153 0.000 0.897 193 D CB 1.379 42.235 40.800 0.093 0.000 1.200 193 D HN 0.575 nan 8.370 nan 0.000 0.429 194 A N 2.600 125.556 122.820 0.225 0.000 2.478 194 A HA 0.467 4.788 4.320 0.000 0.000 0.327 194 A C -0.486 177.167 177.584 0.115 0.000 1.431 194 A CA -0.526 51.637 52.037 0.211 0.000 1.014 194 A CB 0.110 19.325 19.000 0.359 0.000 1.143 194 A HN 0.331 nan 8.150 nan 0.000 0.532 195 V N 4.902 124.855 119.914 0.064 0.000 2.459 195 V HA 0.335 4.455 4.120 0.000 0.000 0.295 195 V C -2.399 173.699 176.094 0.007 0.000 1.029 195 V CA -1.931 60.385 62.300 0.028 0.000 0.874 195 V CB 1.869 33.705 31.823 0.021 0.000 0.985 195 V HN 0.681 nan 8.190 nan 0.000 0.438 196 P HA 0.267 nan 4.420 nan 0.000 0.267 196 P C 0.859 178.154 177.300 -0.009 0.000 1.205 196 P CA 1.139 64.231 63.100 -0.014 0.000 0.765 196 P CB 0.638 32.326 31.700 -0.020 0.000 0.828 197 G N 2.003 110.798 108.800 -0.009 0.000 2.159 197 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 197 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 197 G C 0.133 175.030 174.900 -0.004 0.000 0.986 197 G CA -0.448 44.649 45.100 -0.006 0.000 0.651 197 G HN 0.604 nan 8.290 nan 0.000 0.523 198 R N -0.900 119.598 120.500 -0.003 0.000 2.604 198 R HA 0.634 4.974 4.340 0.000 0.000 0.270 198 R C -0.996 175.303 176.300 -0.001 0.000 1.052 198 R CA -0.793 55.306 56.100 -0.000 0.000 0.902 198 R CB 1.489 31.793 30.300 0.005 0.000 1.233 198 R HN 0.157 nan 8.270 nan 0.000 0.455 199 I N 2.048 122.616 120.570 -0.004 0.000 2.404 199 I HA 0.610 4.780 4.170 0.000 0.000 0.293 199 I C -0.166 175.950 176.117 -0.003 0.000 0.992 199 I CA -0.430 60.865 61.300 -0.008 0.000 1.149 199 I CB 2.022 40.012 38.000 -0.017 0.000 1.315 199 I HN 0.613 nan 8.210 nan 0.000 0.446 200 A N 5.840 128.660 122.820 0.001 0.000 2.423 200 A HA 0.856 5.176 4.320 0.000 0.000 0.304 200 A C -1.052 176.533 177.584 0.001 0.000 1.104 200 A CA -0.632 51.410 52.037 0.009 0.000 0.757 200 A CB 1.533 20.549 19.000 0.027 0.000 1.313 200 A HN 0.697 nan 8.150 nan 0.000 0.423 201 Q N -0.368 119.439 119.800 0.011 0.000 2.399 201 Q HA 0.720 5.061 4.340 0.000 0.000 0.276 201 Q C -1.246 174.779 176.000 0.042 0.000 1.098 201 Q CA -0.876 54.934 55.803 0.011 0.000 0.827 201 Q CB 2.487 31.232 28.738 0.011 0.000 1.386 201 Q HN 0.784 nan 8.270 nan 0.000 0.443 202 L N -2.278 118.974 121.223 0.049 0.000 2.479 202 L HA 0.799 5.139 4.340 0.000 0.000 0.255 202 L C -1.543 175.407 176.870 0.134 0.000 1.026 202 L CA -0.645 54.247 54.840 0.086 0.000 0.842 202 L CB 1.739 43.864 42.059 0.109 0.000 1.444 202 L HN 0.865 nan 8.230 nan 0.000 0.409 203 W N 1.308 122.619 121.300 0.017 0.000 3.062 203 W HA 0.835 5.495 4.660 0.000 0.000 0.336 203 W C -2.303 174.234 176.519 0.030 0.000 1.224 203 W CA -1.008 56.275 57.345 -0.104 0.000 1.159 203 W CB 1.353 30.729 29.460 -0.140 0.000 1.454 203 W HN 0.840 nan 8.180 nan 0.000 0.569 204 F N -0.118 119.837 119.950 0.008 0.000 2.877 204 F HA 0.704 5.231 4.527 0.000 0.000 0.319 204 F C -1.149 174.622 175.800 -0.048 0.000 1.174 204 F CA -1.008 56.771 58.000 -0.368 0.000 0.903 204 F CB 1.004 39.785 39.000 -0.366 0.000 1.357 204 F HN 0.542 nan 8.300 nan 0.000 0.472 205 S N 0.416 116.148 115.700 0.054 0.000 2.541 205 S HA 0.823 5.293 4.470 0.000 0.000 0.271 205 S C -2.005 172.510 174.600 -0.141 0.000 1.133 205 S CA -0.671 57.521 58.200 -0.013 0.000 0.876 205 S CB 1.551 64.826 63.200 0.125 0.000 1.105 205 S HN 0.957 nan 8.310 nan 0.000 0.470 206 V N 2.645 122.432 119.914 -0.212 0.000 2.513 206 V HA 0.418 4.538 4.120 0.000 0.000 0.299 206 V C 0.007 176.002 176.094 -0.165 0.000 1.035 206 V CA -0.576 61.490 62.300 -0.389 0.000 0.889 206 V CB 1.778 33.319 31.823 -0.470 0.000 0.988 206 V HN 1.023 nan 8.190 nan 0.000 0.440 207 D N 1.833 122.166 120.400 -0.111 0.000 2.271 207 D HA 0.044 4.685 4.640 0.000 0.000 0.206 207 D C 0.746 177.078 176.300 0.053 0.000 0.967 207 D CA 0.812 54.816 54.000 0.006 0.000 0.867 207 D CB 0.482 41.320 40.800 0.064 0.000 0.960 207 D HN 0.821 nan 8.370 nan 0.000 0.509 208 Q N -0.645 119.218 119.800 0.106 0.000 2.565 208 Q HA 0.427 4.767 4.340 0.000 0.000 0.294 208 Q C -1.112 175.006 176.000 0.196 0.000 1.005 208 Q CA -0.925 54.959 55.803 0.134 0.000 0.771 208 Q CB 1.627 30.446 28.738 0.136 0.000 1.486 208 Q HN -0.209 nan 8.270 nan 0.000 0.422 209 E N -0.091 120.192 120.200 0.138 0.000 2.289 209 E HA 0.545 4.895 4.350 0.000 0.000 0.278 209 E C -0.290 176.371 176.600 0.101 0.000 1.032 209 E CA 0.277 56.752 56.400 0.125 0.000 0.854 209 E CB 1.302 31.043 29.700 0.068 0.000 1.046 209 E HN 0.766 nan 8.360 nan 0.000 0.409 210 G N 1.070 109.916 108.800 0.076 0.000 2.336 210 G HA2 0.214 4.174 3.960 0.000 0.000 0.286 210 G HA3 0.214 4.174 3.960 0.000 0.000 0.286 210 G C -1.371 173.292 174.900 -0.394 0.000 1.269 210 G CA -0.756 44.233 45.100 -0.184 0.000 0.873 210 G HN 0.341 nan 8.290 nan 0.000 0.494 211 V N 0.034 119.547 119.914 -0.669 0.000 2.667 211 V HA 0.777 4.897 4.120 0.000 0.000 0.308 211 V C -1.236 174.103 176.094 -1.259 0.000 1.048 211 V CA -0.609 61.249 62.300 -0.736 0.000 0.928 211 V CB 1.356 32.859 31.823 -0.534 0.000 1.004 211 V HN 0.636 nan 8.190 nan 0.000 0.444 212 Y N 2.743 122.681 120.300 -0.603 0.000 2.386 212 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 212 Y C -0.731 174.746 175.900 -0.704 0.000 1.002 212 Y CA -0.806 56.920 58.100 -0.622 0.000 1.068 212 Y CB 1.774 39.871 38.460 -0.605 0.000 1.203 212 Y HN 0.481 nan 8.280 nan 0.000 0.443 213 F N 1.037 120.878 119.950 -0.182 0.000 2.522 213 F HA 0.882 5.409 4.527 0.000 0.000 0.324 213 F C 0.612 176.222 175.800 -0.317 0.000 1.077 213 F CA -1.112 56.755 58.000 -0.222 0.000 0.944 213 F CB 2.266 41.162 39.000 -0.173 0.000 1.175 213 F HN 0.545 nan 8.300 nan 0.000 0.468 214 G N 0.650 109.368 108.800 -0.137 0.000 2.680 214 G HA2 0.708 4.668 3.960 0.000 0.000 0.290 214 G HA3 0.708 4.668 3.960 0.000 0.000 0.290 214 G C -1.947 172.827 174.900 -0.210 0.000 1.355 214 G CA -0.747 44.167 45.100 -0.310 0.000 0.903 214 G HN 0.490 nan 8.290 nan 0.000 0.474 215 Q N -0.976 118.708 119.800 -0.193 0.000 2.416 215 Q HA 0.406 4.746 4.340 0.000 0.000 0.281 215 Q C -0.923 175.058 176.000 -0.032 0.000 1.067 215 Q CA -0.770 54.968 55.803 -0.108 0.000 0.809 215 Q CB 2.823 31.473 28.738 -0.146 0.000 1.418 215 Q HN 0.710 nan 8.270 nan 0.000 0.411 216 C N 0.680 120.017 119.300 0.062 0.000 2.676 216 C HA 0.280 4.740 4.460 0.000 0.000 0.416 216 C C 0.903 175.971 174.990 0.130 0.000 1.299 216 C CA 0.353 59.513 59.018 0.237 0.000 2.048 216 C CB -0.096 27.821 27.740 0.295 0.000 2.713 216 C HN 0.877 nan 8.230 nan 0.000 0.624 217 S N 1.980 117.840 115.700 0.267 0.000 2.819 217 S HA 0.233 4.703 4.470 0.000 0.000 0.249 217 S C -0.542 174.214 174.600 0.260 0.000 1.030 217 S CA -0.105 58.232 58.200 0.229 0.000 1.052 217 S CB -0.058 63.215 63.200 0.122 0.000 1.017 217 S HN 0.857 nan 8.310 nan 0.000 0.576 218 E N 1.648 122.043 120.200 0.326 0.000 2.246 218 E HA 0.457 4.807 4.350 0.000 0.000 0.266 218 E C -0.925 175.705 176.600 0.050 0.000 0.880 218 E CA -0.748 55.740 56.400 0.147 0.000 0.762 218 E CB 1.009 30.755 29.700 0.077 0.000 1.180 218 E HN 0.099 nan 8.360 nan 0.000 0.416 219 L N 5.645 126.648 121.223 -0.366 0.000 2.660 219 L HA 0.084 4.424 4.340 0.000 0.000 0.272 219 L C 0.042 176.778 176.870 -0.223 0.000 1.194 219 L CA 0.681 55.122 54.840 -0.665 0.000 0.945 219 L CB -0.225 41.542 42.059 -0.486 0.000 1.212 219 L HN 0.823 nan 8.230 nan 0.000 0.490 220 C N 2.741 122.016 119.300 -0.041 0.000 3.596 220 C HA 0.853 5.313 4.460 0.000 0.000 0.268 220 C C 0.675 175.917 174.990 0.420 0.000 1.912 220 C CA -0.169 58.883 59.018 0.056 0.000 1.721 220 C CB -1.044 26.626 27.740 -0.117 0.000 3.328 220 C HN 1.447 nan 8.230 nan 0.000 0.500 221 G N 1.492 110.466 108.800 0.290 0.000 2.384 221 G HA2 -0.062 3.898 3.960 0.000 0.000 0.204 221 G HA3 -0.062 3.898 3.960 0.000 0.000 0.204 221 G C 0.211 175.105 174.900 -0.009 0.000 1.237 221 G CA -0.091 45.174 45.100 0.276 0.000 1.060 221 G HN 0.767 nan 8.290 nan 0.000 0.514 222 I N 0.080 120.470 120.570 -0.300 0.000 2.423 222 I HA -0.039 4.131 4.170 0.000 0.000 0.254 222 I C 1.564 177.385 176.117 -0.493 0.000 1.151 222 I CA 2.035 63.098 61.300 -0.395 0.000 1.421 222 I CB -0.020 37.764 38.000 -0.361 0.000 1.079 222 I HN 0.358 nan 8.210 nan 0.000 0.431 223 N N -0.931 117.127 118.700 -1.071 0.000 2.200 223 N HA 0.007 4.748 4.740 0.000 0.000 0.224 223 N C 1.070 176.463 175.510 -0.195 0.000 1.179 223 N CA 0.001 52.686 53.050 -0.609 0.000 0.877 223 N CB -0.187 37.856 38.487 -0.740 0.000 1.072 223 N HN 0.337 nan 8.380 nan 0.000 0.519 224 H N 1.435 120.400 119.070 -0.175 0.000 2.312 224 H HA -0.264 4.292 4.556 0.000 0.000 0.285 224 H C 1.507 176.811 175.328 -0.040 0.000 1.120 224 H CA 2.562 58.639 56.048 0.049 0.000 1.179 224 H CB -0.166 29.606 29.762 0.016 0.000 1.349 224 H HN 0.223 nan 8.280 nan 0.000 0.473 225 A N -1.164 121.425 122.820 -0.385 0.000 2.239 225 A HA -0.008 4.312 4.320 0.000 0.000 0.209 225 A C 0.008 177.146 177.584 -0.742 0.000 1.171 225 A CA 0.669 52.290 52.037 -0.694 0.000 0.768 225 A CB -0.364 18.079 19.000 -0.928 0.000 0.790 225 A HN 0.530 nan 8.150 nan 0.000 0.478 226 Y N -0.992 119.244 120.300 -0.107 0.000 2.470 226 Y HA 0.490 5.040 4.550 0.000 0.000 0.352 226 Y C 0.007 175.940 175.900 0.055 0.000 0.967 226 Y CA -0.400 57.666 58.100 -0.057 0.000 1.121 226 Y CB 0.657 39.087 38.460 -0.050 0.000 1.149 226 Y HN 0.298 nan 8.280 nan 0.000 0.641 227 M N 1.284 120.988 119.600 0.172 0.000 5.733 227 M HA 0.263 4.743 4.480 0.000 0.000 0.673 227 M C -3.358 173.143 176.300 0.335 0.000 2.455 227 M CA -0.917 54.535 55.300 0.253 0.000 0.243 227 M CB 0.743 33.480 32.600 0.227 0.000 1.543 227 M HN -0.057 nan 8.290 nan 0.000 0.718 228 P HA 0.471 nan 4.420 nan 0.000 0.302 228 P C -0.692 176.765 177.300 0.262 0.000 1.301 228 P CA -0.079 63.131 63.100 0.184 0.000 0.745 228 P CB 1.004 32.725 31.700 0.034 0.000 1.331 229 I N -1.246 119.371 120.570 0.079 0.000 2.586 229 I HA 0.238 4.408 4.170 0.000 0.000 0.288 229 I C -0.965 175.172 176.117 0.034 0.000 1.147 229 I CA -0.853 60.431 61.300 -0.027 0.000 1.047 229 I CB 2.278 40.016 38.000 -0.436 0.000 1.244 229 I HN -0.080 nan 8.210 nan 0.000 0.429 230 V N 6.638 126.608 119.914 0.094 0.000 2.604 230 V HA 0.547 4.667 4.120 0.000 0.000 0.305 230 V C -0.376 175.724 176.094 0.010 0.000 1.043 230 V CA -0.774 61.555 62.300 0.048 0.000 0.888 230 V CB 2.385 34.297 31.823 0.149 0.000 0.995 230 V HN 0.384 nan 8.190 nan 0.000 0.429 231 V N 5.011 124.912 119.914 -0.022 0.000 2.444 231 V HA 0.499 4.619 4.120 0.000 0.000 0.294 231 V C -0.267 175.909 176.094 0.137 0.000 1.022 231 V CA -0.835 61.534 62.300 0.115 0.000 0.850 231 V CB 1.818 33.787 31.823 0.243 0.000 0.992 231 V HN 0.935 nan 8.190 nan 0.000 0.426 232 K N 3.792 124.240 120.400 0.080 0.000 2.207 232 K HA 0.933 5.253 4.320 0.000 0.000 0.255 232 K C -0.652 176.005 176.600 0.095 0.000 0.941 232 K CA -0.658 55.668 56.287 0.065 0.000 0.825 232 K CB 2.726 35.207 32.500 -0.032 0.000 1.119 232 K HN 0.674 nan 8.250 nan 0.000 0.430 233 A N 1.594 124.506 122.820 0.154 0.000 2.386 233 A HA 0.722 5.042 4.320 0.000 0.000 0.311 233 A C -0.744 176.896 177.584 0.094 0.000 1.068 233 A CA -0.749 51.363 52.037 0.126 0.000 0.743 233 A CB 1.350 20.459 19.000 0.182 0.000 1.258 233 A HN 0.587 nan 8.150 nan 0.000 0.429 234 V N -0.087 119.870 119.914 0.071 0.000 3.087 234 V HA 0.826 4.946 4.120 0.000 0.000 0.306 234 V C 0.264 176.412 176.094 0.089 0.000 1.187 234 V CA -0.382 61.969 62.300 0.085 0.000 0.999 234 V CB 0.926 32.812 31.823 0.105 0.000 1.049 234 V HN 1.823 nan 8.190 nan 0.000 0.431 235 S N 1.004 116.754 115.700 0.083 0.000 2.525 235 S HA -0.114 4.356 4.470 0.000 0.000 0.282 235 S C 1.012 175.688 174.600 0.127 0.000 1.324 235 S CA 1.256 59.506 58.200 0.084 0.000 1.025 235 S CB 0.333 63.579 63.200 0.077 0.000 0.820 235 S HN 1.440 nan 8.310 nan 0.000 0.514 236 Q N 0.754 120.621 119.800 0.112 0.000 2.224 236 Q HA -0.091 4.250 4.340 0.000 0.000 0.203 236 Q C 1.938 178.053 176.000 0.192 0.000 0.970 236 Q CA 2.165 58.065 55.803 0.161 0.000 0.865 236 Q CB -0.346 28.455 28.738 0.105 0.000 0.922 236 Q HN 0.905 nan 8.270 nan 0.000 0.445 237 E N 0.322 120.602 120.200 0.132 0.000 2.001 237 E HA -0.234 4.117 4.350 0.000 0.000 0.195 237 E C 1.607 178.282 176.600 0.124 0.000 1.002 237 E CA 1.306 57.771 56.400 0.108 0.000 0.819 237 E CB -0.057 29.690 29.700 0.078 0.000 0.769 237 E HN 0.346 nan 8.360 nan 0.000 0.454 238 K N -0.248 120.229 120.400 0.128 0.000 2.056 238 K HA -0.298 4.022 4.320 0.000 0.000 0.225 238 K C 2.258 178.998 176.600 0.234 0.000 1.053 238 K CA 2.386 58.769 56.287 0.160 0.000 0.966 238 K CB -0.835 31.752 32.500 0.145 0.000 0.735 238 K HN 0.297 nan 8.250 nan 0.000 0.455 239 Y N 1.873 122.263 120.300 0.150 0.000 2.207 239 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 239 Y C 2.138 178.195 175.900 0.261 0.000 1.156 239 Y CA 1.717 59.949 58.100 0.219 0.000 1.182 239 Y CB -0.176 38.377 38.460 0.154 0.000 0.979 239 Y HN 0.176 nan 8.280 nan 0.000 0.521 240 E N -0.441 119.827 120.200 0.114 0.000 2.106 240 E HA -0.157 4.193 4.350 0.000 0.000 0.192 240 E C 2.344 178.924 176.600 -0.034 0.000 0.984 240 E CA 0.826 57.225 56.400 -0.002 0.000 0.806 240 E CB -0.251 29.491 29.700 0.071 0.000 0.750 240 E HN 0.568 nan 8.360 nan 0.000 0.458 241 A N 0.800 123.636 122.820 0.028 0.000 1.845 241 A HA -0.219 4.101 4.320 0.000 0.000 0.215 241 A C 1.878 179.448 177.584 -0.023 0.000 1.195 241 A CA 1.529 53.572 52.037 0.010 0.000 0.616 241 A CB -1.285 17.743 19.000 0.047 0.000 0.832 241 A HN 0.578 nan 8.150 nan 0.000 0.443 242 W N 0.357 121.608 121.300 -0.082 0.000 2.304 242 W HA -0.231 4.429 4.660 0.000 0.000 0.315 242 W C 1.756 178.181 176.519 -0.157 0.000 1.233 242 W CA 2.241 59.535 57.345 -0.086 0.000 1.261 242 W CB -0.403 29.035 29.460 -0.037 0.000 1.150 242 W HN 0.306 nan 8.180 nan 0.000 0.494 243 L N 1.039 122.122 121.223 -0.234 0.000 2.156 243 L HA 0.087 4.427 4.340 0.000 0.000 0.208 243 L C 2.410 179.020 176.870 -0.434 0.000 1.095 243 L CA 2.282 56.830 54.840 -0.487 0.000 0.770 243 L CB -1.265 40.549 42.059 -0.409 0.000 0.914 243 L HN 0.055 nan 8.230 nan 0.000 0.439 244 A N -0.197 122.452 122.820 -0.284 0.000 1.845 244 A HA -0.062 4.258 4.320 0.000 0.000 0.215 244 A C 2.404 179.835 177.584 -0.255 0.000 1.195 244 A CA 1.590 53.503 52.037 -0.206 0.000 0.616 244 A CB -1.739 17.186 19.000 -0.126 0.000 0.832 244 A HN 0.483 nan 8.150 nan 0.000 0.443 245 G N -0.364 108.265 108.800 -0.285 0.000 2.679 245 G HA2 -0.217 3.743 3.960 0.000 0.000 0.222 245 G HA3 -0.217 3.743 3.960 0.000 0.000 0.222 245 G C 1.682 176.333 174.900 -0.414 0.000 1.164 245 G CA 2.227 47.128 45.100 -0.331 0.000 0.769 245 G HN 1.122 nan 8.290 nan 0.000 0.610 246 A N -0.413 122.045 122.820 -0.604 0.000 2.072 246 A HA 0.263 4.583 4.320 0.000 0.000 0.216 246 A C 2.219 179.629 177.584 -0.291 0.000 1.156 246 A CA 1.659 53.368 52.037 -0.548 0.000 0.701 246 A CB -0.157 18.108 19.000 -1.224 0.000 0.816 246 A HN 0.389 nan 8.150 nan 0.000 0.458 247 K N -0.218 120.014 120.400 -0.281 0.000 2.211 247 K HA -0.089 4.231 4.320 0.000 0.000 0.203 247 K C 1.697 178.226 176.600 -0.117 0.000 1.050 247 K CA 1.301 57.501 56.287 -0.145 0.000 0.945 247 K CB 0.090 32.514 32.500 -0.126 0.000 0.732 247 K HN 0.426 nan 8.250 nan 0.000 0.451 248 E N 0.290 120.389 120.200 -0.168 0.000 2.038 248 E HA -0.151 4.199 4.350 0.000 0.000 0.190 248 E C 1.826 178.298 176.600 -0.214 0.000 0.967 248 E CA 0.709 57.014 56.400 -0.157 0.000 0.816 248 E CB -0.348 29.260 29.700 -0.153 0.000 0.784 248 E HN 0.297 nan 8.360 nan 0.000 0.456 249 E N -0.222 119.773 120.200 -0.342 0.000 2.187 249 E HA -0.187 4.163 4.350 0.000 0.000 0.199 249 E C 0.068 176.215 176.600 -0.754 0.000 1.004 249 E CA 1.071 57.117 56.400 -0.589 0.000 0.813 249 E CB 0.008 29.219 29.700 -0.815 0.000 0.736 249 E HN 0.092 nan 8.360 nan 0.000 0.468 250 F N -0.396 119.503 119.950 -0.085 0.000 2.790 250 F HA 0.422 4.949 4.527 0.000 0.000 0.371 250 F C 0.088 175.910 175.800 0.037 0.000 1.293 250 F CA -0.451 57.560 58.000 0.018 0.000 1.205 250 F CB 0.371 39.437 39.000 0.111 0.000 1.047 250 F HN -0.045 nan 8.300 nan 0.000 0.510 251 A N 0.973 123.844 122.820 0.086 0.000 2.520 251 A HA 0.589 4.909 4.320 0.000 0.000 0.235 251 A C 0.691 178.344 177.584 0.115 0.000 1.065 251 A CA 0.435 52.517 52.037 0.074 0.000 0.764 251 A CB 0.029 19.040 19.000 0.017 0.000 1.002 251 A HN 0.474 nan 8.150 nan 0.000 0.502 252 A N 0.000 122.884 122.820 0.106 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 52.106 52.037 0.115 0.000 0.836 252 A CB 0.000 19.070 19.000 0.117 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486