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 1il1_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLQQSGAELV RSGASVKLSc ATSDFNIKDY YIHWVRQRPE QGLEWIGWLD DATA SEQUENCE PENGDTESAP KFQGKATMTA DTSSNTAYLQ LSSLTSEASA VYYcNAISTT DATA SEQUENCE RDYYALDYWG QGTSVTVSSA KTTPPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.898 176.000 -0.170 0.000 1.003 3 Q CA 0.000 55.693 55.803 -0.183 0.000 1.022 3 Q CB 0.000 28.660 28.738 -0.131 0.000 1.108 4 L N 3.027 124.196 121.223 -0.091 0.000 2.334 4 L HA 0.464 4.804 4.340 0.000 0.000 0.277 4 L C -0.126 176.702 176.870 -0.071 0.000 1.075 4 L CA -0.381 54.400 54.840 -0.098 0.000 0.804 4 L CB 1.470 43.498 42.059 -0.051 0.000 1.174 4 L HN 0.569 nan 8.230 nan 0.000 0.438 5 Q N 3.452 123.195 119.800 -0.095 0.000 2.333 5 Q HA 0.394 4.734 4.340 0.000 0.000 0.265 5 Q C -1.191 174.781 176.000 -0.046 0.000 0.989 5 Q CA -0.551 55.214 55.803 -0.063 0.000 0.842 5 Q CB 2.424 31.116 28.738 -0.077 0.000 1.262 5 Q HN 0.537 nan 8.270 nan 0.000 0.451 6 Q N 0.706 120.500 119.800 -0.009 0.000 2.297 6 Q HA 0.441 4.781 4.340 0.000 0.000 0.268 6 Q C -0.304 175.709 176.000 0.021 0.000 1.045 6 Q CA -0.721 55.095 55.803 0.022 0.000 0.861 6 Q CB 1.885 30.659 28.738 0.060 0.000 1.344 6 Q HN 0.689 nan 8.270 nan 0.000 0.452 7 S N -0.044 115.678 115.700 0.038 0.000 2.580 7 S HA 0.333 4.803 4.470 0.000 0.000 0.266 7 S C 0.515 175.121 174.600 0.009 0.000 1.354 7 S CA -0.544 57.668 58.200 0.020 0.000 1.008 7 S CB 0.353 63.571 63.200 0.030 0.000 0.898 7 S HN 0.708 nan 8.310 nan 0.000 0.555 8 G N -0.388 108.406 108.800 -0.010 0.000 2.572 8 G HA2 0.524 4.485 3.960 0.000 0.000 0.261 8 G HA3 0.524 4.485 3.960 0.000 0.000 0.261 8 G C 0.231 175.110 174.900 -0.035 0.000 1.197 8 G CA -0.582 44.502 45.100 -0.027 0.000 0.870 8 G HN 1.222 nan 8.290 nan 0.000 0.548 9 A N 0.234 123.023 122.820 -0.051 0.000 2.609 9 A HA 0.325 4.645 4.320 0.000 0.000 0.232 9 A C 0.434 177.981 177.584 -0.062 0.000 1.041 9 A CA 0.667 52.668 52.037 -0.059 0.000 0.753 9 A CB 0.049 18.994 19.000 -0.091 0.000 0.966 9 A HN 0.611 nan 8.150 nan 0.000 0.510 10 E N 0.387 120.556 120.200 -0.052 0.000 2.272 10 E HA 0.448 4.798 4.350 0.000 0.000 0.269 10 E C -1.665 174.913 176.600 -0.035 0.000 0.877 10 E CA -0.867 55.504 56.400 -0.047 0.000 0.755 10 E CB 2.076 31.745 29.700 -0.052 0.000 1.192 10 E HN 0.470 nan 8.360 nan 0.000 0.422 11 L N 3.036 124.247 121.223 -0.019 0.000 2.298 11 L HA 0.476 4.816 4.340 0.000 0.000 0.284 11 L C -1.276 175.612 176.870 0.030 0.000 1.013 11 L CA -0.763 54.088 54.840 0.018 0.000 0.824 11 L CB 1.486 43.575 42.059 0.049 0.000 1.221 11 L HN 0.351 nan 8.230 nan 0.000 0.418 12 V N 6.115 126.050 119.914 0.036 0.000 2.769 12 V HA 0.626 4.746 4.120 0.000 0.000 0.312 12 V C -0.052 176.069 176.094 0.046 0.000 1.061 12 V CA -0.797 61.518 62.300 0.025 0.000 0.931 12 V CB 2.162 33.982 31.823 -0.005 0.000 1.010 12 V HN 0.863 nan 8.190 nan 0.000 0.433 13 R N 2.831 123.352 120.500 0.035 0.000 2.490 13 R HA 0.357 4.698 4.340 0.000 0.000 0.280 13 R C 0.299 176.617 176.300 0.031 0.000 1.077 13 R CA 0.200 56.323 56.100 0.038 0.000 1.065 13 R CB 1.004 31.320 30.300 0.027 0.000 1.003 13 R HN 0.813 nan 8.270 nan 0.000 0.470 14 S N 1.501 117.223 115.700 0.036 0.000 2.575 14 S HA 0.192 4.662 4.470 0.000 0.000 0.295 14 S C 1.278 175.889 174.600 0.018 0.000 1.267 14 S CA 1.263 59.482 58.200 0.031 0.000 1.074 14 S CB 0.015 63.234 63.200 0.032 0.000 0.829 14 S HN 0.824 nan 8.310 nan 0.000 0.497 15 G N 2.936 111.744 108.800 0.014 0.000 2.217 15 G HA2 -0.160 3.800 3.960 0.000 0.000 0.246 15 G HA3 -0.160 3.800 3.960 0.000 0.000 0.246 15 G C 0.399 175.298 174.900 -0.002 0.000 0.990 15 G CA 0.161 45.264 45.100 0.006 0.000 0.627 15 G HN 1.332 nan 8.290 nan 0.000 0.522 16 A N -0.090 122.729 122.820 -0.002 0.000 2.275 16 A HA 0.903 5.223 4.320 0.000 0.000 0.282 16 A C 0.912 178.481 177.584 -0.024 0.000 1.275 16 A CA 1.089 53.118 52.037 -0.013 0.000 0.842 16 A CB 0.572 19.566 19.000 -0.010 0.000 1.280 16 A HN 2.067 nan 8.150 nan 0.000 0.508 17 S N -2.326 113.350 115.700 -0.039 0.000 2.667 17 S HA 0.715 5.185 4.470 0.000 0.000 0.292 17 S C -0.993 173.559 174.600 -0.079 0.000 1.126 17 S CA -0.336 57.827 58.200 -0.061 0.000 0.881 17 S CB 1.304 64.465 63.200 -0.065 0.000 1.132 17 S HN 1.789 nan 8.310 nan 0.000 0.492 18 V N 0.487 120.331 119.914 -0.118 0.000 2.925 18 V HA 0.714 4.834 4.120 0.000 0.000 0.311 18 V C -1.434 174.558 176.094 -0.169 0.000 1.104 18 V CA -0.795 61.421 62.300 -0.139 0.000 0.954 18 V CB 2.170 33.889 31.823 -0.173 0.000 1.022 18 V HN 1.078 nan 8.190 nan 0.000 0.427 19 K N 5.116 125.435 120.400 -0.135 0.000 2.358 19 K HA 0.688 5.008 4.320 0.000 0.000 0.260 19 K C -1.524 175.021 176.600 -0.091 0.000 0.956 19 K CA -0.518 55.701 56.287 -0.113 0.000 0.834 19 K CB 1.307 33.769 32.500 -0.065 0.000 1.102 19 K HN 0.650 nan 8.250 nan 0.000 0.431 20 L N 2.729 123.860 121.223 -0.153 0.000 2.334 20 L HA 0.499 4.839 4.340 0.000 0.000 0.276 20 L C -0.101 176.792 176.870 0.040 0.000 1.014 20 L CA -0.840 53.934 54.840 -0.110 0.000 0.815 20 L CB 1.948 43.825 42.059 -0.304 0.000 1.268 20 L HN 0.683 nan 8.230 nan 0.000 0.428 21 S N 0.731 116.506 115.700 0.125 0.000 2.568 21 S HA 0.690 5.160 4.470 0.000 0.000 0.302 21 S C -0.877 173.794 174.600 0.118 0.000 1.082 21 S CA -0.771 57.432 58.200 0.005 0.000 1.009 21 S CB 2.067 65.201 63.200 -0.111 0.000 1.069 21 S HN 0.736 nan 8.310 nan 0.000 0.500 22 c N 2.235 120.825 118.600 -0.017 0.000 2.620 22 c HA 0.849 5.419 4.570 0.000 0.000 0.356 22 c C -0.095 173.905 174.090 -0.149 0.000 1.082 22 c CA 0.319 56.605 56.329 -0.072 0.000 1.293 22 c CB -0.151 42.255 42.510 -0.173 0.000 1.836 22 c HN 1.331 nan 8.230 nan 0.000 0.453 23 A N 4.143 126.872 122.820 -0.152 0.000 2.435 23 A HA 0.997 5.317 4.320 0.000 0.000 0.296 23 A C -0.384 177.063 177.584 -0.229 0.000 1.147 23 A CA -0.371 51.559 52.037 -0.179 0.000 0.775 23 A CB 2.024 20.933 19.000 -0.153 0.000 1.340 23 A HN 1.110 nan 8.150 nan 0.000 0.427 24 T N -1.303 113.072 114.554 -0.299 0.000 2.830 24 T HA 0.545 4.896 4.350 0.000 0.000 0.322 24 T C -0.350 174.105 174.700 -0.408 0.000 1.501 24 T CA 0.289 62.119 62.100 -0.450 0.000 1.036 24 T CB 1.363 69.711 68.868 -0.867 0.000 1.379 24 T HN 0.712 nan 8.240 nan 0.000 0.493 25 S N 1.133 116.601 115.700 -0.386 0.000 2.787 25 S HA 0.186 4.656 4.470 0.000 0.000 0.255 25 S C 0.155 174.608 174.600 -0.246 0.000 1.051 25 S CA -0.264 57.782 58.200 -0.257 0.000 1.124 25 S CB 0.293 63.397 63.200 -0.159 0.000 1.104 25 S HN 0.746 nan 8.310 nan 0.000 0.623 26 D N 1.637 121.808 120.400 -0.381 0.000 2.339 26 D HA 0.320 4.960 4.640 0.000 0.000 0.217 26 D C -0.040 176.263 176.300 0.006 0.000 1.050 26 D CA 0.292 54.177 54.000 -0.191 0.000 0.856 26 D CB 0.181 40.887 40.800 -0.158 0.000 0.922 26 D HN 0.513 nan 8.370 nan 0.000 0.518 27 F N -2.523 117.409 119.950 -0.030 0.000 2.890 27 F HA 0.209 4.736 4.527 0.000 0.000 0.326 27 F C -1.469 174.356 175.800 0.041 0.000 1.143 27 F CA -1.612 56.412 58.000 0.040 0.000 0.906 27 F CB 0.620 39.691 39.000 0.119 0.000 1.303 27 F HN -0.314 nan 8.300 nan 0.000 0.447 28 N N 1.828 120.773 118.700 0.408 0.000 2.430 28 N HA 0.276 5.016 4.740 0.000 0.000 0.265 28 N C 0.735 176.505 175.510 0.434 0.000 1.100 28 N CA -0.356 52.859 53.050 0.275 0.000 0.961 28 N CB 1.043 39.645 38.487 0.191 0.000 1.075 28 N HN 0.863 nan 8.380 nan 0.000 0.478 29 I N 3.442 124.173 120.570 0.269 0.000 3.241 29 I HA -0.156 4.015 4.170 0.000 0.000 0.280 29 I C 1.801 178.080 176.117 0.270 0.000 1.320 29 I CA 0.893 62.369 61.300 0.293 0.000 1.413 29 I CB 0.011 38.082 38.000 0.120 0.000 1.060 29 I HN 0.590 nan 8.210 nan 0.000 0.500 30 K N 0.738 121.262 120.400 0.207 0.000 2.296 30 K HA -0.079 4.241 4.320 0.000 0.000 0.200 30 K C 0.923 177.550 176.600 0.044 0.000 1.048 30 K CA 0.936 57.286 56.287 0.105 0.000 0.966 30 K CB 0.141 32.683 32.500 0.069 0.000 0.754 30 K HN 0.283 nan 8.250 nan 0.000 0.466 31 D N 0.067 120.533 120.400 0.109 0.000 2.352 31 D HA 0.036 4.676 4.640 0.000 0.000 0.236 31 D C -0.679 175.324 176.300 -0.494 0.000 1.148 31 D CA 0.361 54.258 54.000 -0.171 0.000 0.844 31 D CB 0.115 40.785 40.800 -0.215 0.000 0.933 31 D HN 0.113 nan 8.370 nan 0.000 0.507 32 Y N -1.082 119.120 120.300 -0.163 0.000 2.655 32 Y HA 0.349 4.899 4.550 0.000 0.000 0.336 32 Y C -0.756 175.009 175.900 -0.224 0.000 1.154 32 Y CA -1.257 56.739 58.100 -0.172 0.000 1.055 32 Y CB 0.967 39.393 38.460 -0.057 0.000 1.295 32 Y HN -0.238 nan 8.280 nan 0.000 0.465 33 Y N 1.901 122.318 120.300 0.194 0.000 2.360 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 33 Y C -0.475 175.563 175.900 0.231 0.000 1.039 33 Y CA -1.127 57.073 58.100 0.166 0.000 1.109 33 Y CB 1.160 39.669 38.460 0.081 0.000 1.201 33 Y HN 0.209 nan 8.280 nan 0.000 0.458 34 I N 4.388 125.177 120.570 0.365 0.000 2.339 34 I HA 0.254 4.424 4.170 0.000 0.000 0.290 34 I C -0.094 176.144 176.117 0.201 0.000 0.994 34 I CA -0.654 60.773 61.300 0.212 0.000 1.191 34 I CB 0.640 38.726 38.000 0.144 0.000 1.343 34 I HN 0.603 nan 8.210 nan 0.000 0.458 35 H N 4.417 123.490 119.070 0.006 0.000 2.492 35 H HA 0.328 4.884 4.556 0.000 0.000 0.345 35 H C -1.334 173.884 175.328 -0.185 0.000 1.136 35 H CA -0.480 55.634 56.048 0.111 0.000 1.202 35 H CB 2.176 32.081 29.762 0.239 0.000 1.524 35 H HN 0.484 nan 8.280 nan 0.000 0.506 36 W N 1.868 123.202 121.300 0.057 0.000 2.573 36 W HA 0.477 5.137 4.660 0.000 0.000 0.326 36 W C -0.786 175.733 176.519 -0.001 0.000 1.049 36 W CA -0.414 56.937 57.345 0.011 0.000 1.220 36 W CB 1.614 31.032 29.460 -0.070 0.000 1.373 36 W HN 0.161 nan 8.180 nan 0.000 0.507 37 V N 3.706 123.823 119.914 0.338 0.000 2.841 37 V HA 0.621 4.741 4.120 0.000 0.000 0.310 37 V C -0.407 175.853 176.094 0.276 0.000 1.090 37 V CA -1.401 61.097 62.300 0.331 0.000 0.930 37 V CB 2.000 34.126 31.823 0.506 0.000 1.014 37 V HN 0.568 nan 8.190 nan 0.000 0.425 38 R N 2.877 123.429 120.500 0.088 0.000 2.807 38 R HA 0.817 5.157 4.340 0.000 0.000 0.276 38 R C -1.107 175.179 176.300 -0.023 0.000 0.979 38 R CA -0.835 55.152 56.100 -0.189 0.000 0.928 38 R CB 2.402 32.313 30.300 -0.648 0.000 1.191 38 R HN 0.696 nan 8.270 nan 0.000 0.471 39 Q N 2.737 122.497 119.800 -0.066 0.000 2.290 39 Q HA 0.346 4.686 4.340 0.000 0.000 0.269 39 Q C -1.059 174.933 176.000 -0.013 0.000 1.016 39 Q CA -0.796 55.031 55.803 0.039 0.000 0.754 39 Q CB 1.724 30.562 28.738 0.167 0.000 1.247 39 Q HN 0.621 nan 8.270 nan 0.000 0.451 40 R N 3.487 123.996 120.500 0.015 0.000 2.531 40 R HA 0.373 4.714 4.340 0.000 0.000 0.273 40 R C -2.335 173.993 176.300 0.047 0.000 1.070 40 R CA -1.772 54.345 56.100 0.029 0.000 1.112 40 R CB 0.242 30.572 30.300 0.050 0.000 1.049 40 R HN 0.476 nan 8.270 nan 0.000 0.508 41 P HA -0.119 nan 4.420 nan 0.000 0.263 41 P C -0.226 177.111 177.300 0.062 0.000 1.175 41 P CA 0.681 63.819 63.100 0.064 0.000 0.761 41 P CB 0.351 32.099 31.700 0.081 0.000 0.794 42 E N 0.478 120.714 120.200 0.059 0.000 2.494 42 E HA -0.297 4.053 4.350 0.000 0.000 0.249 42 E C -0.528 176.102 176.600 0.051 0.000 1.184 42 E CA 1.291 57.722 56.400 0.053 0.000 0.727 42 E CB -1.173 28.559 29.700 0.054 0.000 1.281 42 E HN 0.334 nan 8.360 nan 0.000 0.405 43 Q N -1.344 118.488 119.800 0.054 0.000 2.552 43 Q HA 0.715 5.055 4.340 0.000 0.000 0.289 43 Q C 0.617 176.652 176.000 0.058 0.000 1.097 43 Q CA -0.315 55.522 55.803 0.055 0.000 0.812 43 Q CB 1.484 30.258 28.738 0.060 0.000 1.460 43 Q HN 0.187 nan 8.270 nan 0.000 0.452 44 G N -0.180 108.657 108.800 0.062 0.000 2.510 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.280 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.280 44 G C -0.396 174.556 174.900 0.088 0.000 1.386 44 G CA -0.605 44.535 45.100 0.065 0.000 1.047 44 G HN 0.355 nan 8.290 nan 0.000 0.527 45 L N -0.355 120.926 121.223 0.097 0.000 2.395 45 L HA 0.468 4.808 4.340 0.000 0.000 0.269 45 L C 0.228 177.205 176.870 0.177 0.000 1.133 45 L CA -0.167 54.756 54.840 0.139 0.000 0.812 45 L CB 1.264 43.401 42.059 0.130 0.000 1.125 45 L HN 0.511 nan 8.230 nan 0.000 0.452 46 E N 1.423 121.755 120.200 0.219 0.000 2.265 46 E HA 0.147 4.497 4.350 0.000 0.000 0.262 46 E C -1.707 175.095 176.600 0.337 0.000 0.889 46 E CA -0.717 55.847 56.400 0.272 0.000 0.789 46 E CB 1.408 31.256 29.700 0.246 0.000 1.221 46 E HN 0.455 nan 8.360 nan 0.000 0.414 47 W N 6.156 127.584 121.300 0.213 0.000 2.218 47 W HA 0.282 4.942 4.660 0.000 0.000 0.326 47 W C -0.109 176.523 176.519 0.189 0.000 1.276 47 W CA -0.001 57.473 57.345 0.215 0.000 1.210 47 W CB 0.580 30.177 29.460 0.228 0.000 1.143 47 W HN 0.649 nan 8.180 nan 0.000 0.563 48 I N 3.733 123.877 120.570 -0.709 0.000 3.565 48 I HA 0.441 4.612 4.170 0.000 0.000 0.287 48 I C 1.217 176.620 176.117 -1.190 0.000 1.193 48 I CA 0.527 61.281 61.300 -0.911 0.000 1.402 48 I CB -0.033 37.480 38.000 -0.812 0.000 1.284 48 I HN 0.562 nan 8.210 nan 0.000 0.454 49 G N 0.190 108.038 108.800 -1.587 0.000 2.313 49 G HA2 0.222 4.182 3.960 0.000 0.000 0.296 49 G HA3 0.222 4.182 3.960 0.000 0.000 0.296 49 G C -2.337 172.372 174.900 -0.319 0.000 1.356 49 G CA -0.681 43.710 45.100 -1.182 0.000 0.833 49 G HN 0.185 nan 8.290 nan 0.000 0.552 50 W N -0.731 120.492 121.300 -0.129 0.000 2.962 50 W HA 0.830 5.490 4.660 0.000 0.000 0.341 50 W C -2.064 174.453 176.519 -0.004 0.000 1.155 50 W CA -1.451 55.796 57.345 -0.163 0.000 1.165 50 W CB 1.684 30.878 29.460 -0.444 0.000 1.435 50 W HN 0.944 nan 8.180 nan 0.000 0.546 51 L N 2.532 124.059 121.223 0.508 0.000 2.436 51 L HA 0.436 4.776 4.340 0.000 0.000 0.268 51 L C -1.345 175.880 176.870 0.592 0.000 0.974 51 L CA -0.255 54.843 54.840 0.429 0.000 0.826 51 L CB 1.947 44.164 42.059 0.264 0.000 1.291 51 L HN 0.437 nan 8.230 nan 0.000 0.406 52 D N 5.851 126.610 120.400 0.599 0.000 2.467 52 D HA 0.411 5.051 4.640 0.000 0.000 0.220 52 D C -2.005 174.435 176.300 0.234 0.000 1.103 52 D CA -2.160 52.111 54.000 0.451 0.000 0.886 52 D CB 1.891 43.031 40.800 0.566 0.000 1.025 52 D HN 0.368 nan 8.370 nan 0.000 0.514 53 P HA -0.168 nan 4.420 nan 0.000 0.216 53 P C 1.162 178.517 177.300 0.090 0.000 1.150 53 P CA 0.910 64.086 63.100 0.126 0.000 0.843 53 P CB 0.333 32.103 31.700 0.117 0.000 0.787 54 E N -0.123 120.109 120.200 0.053 0.000 2.147 54 E HA -0.251 4.099 4.350 0.000 0.000 0.199 54 E C 0.867 177.502 176.600 0.057 0.000 1.005 54 E CA 1.790 58.209 56.400 0.032 0.000 0.810 54 E CB -0.160 29.527 29.700 -0.022 0.000 0.736 54 E HN 0.349 nan 8.360 nan 0.000 0.460 55 N N -2.925 115.830 118.700 0.091 0.000 2.082 55 N HA 0.141 4.881 4.740 0.000 0.000 0.228 55 N C 0.803 176.374 175.510 0.101 0.000 1.341 55 N CA 0.494 53.599 53.050 0.091 0.000 0.873 55 N CB 0.986 39.532 38.487 0.097 0.000 1.137 55 N HN 0.155 nan 8.380 nan 0.000 0.505 56 G N -0.176 108.697 108.800 0.121 0.000 2.176 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 56 G C -0.488 174.476 174.900 0.107 0.000 0.979 56 G CA 0.229 45.392 45.100 0.105 0.000 0.641 56 G HN 0.574 nan 8.290 nan 0.000 0.530 57 D N 1.557 122.058 120.400 0.168 0.000 2.443 57 D HA 0.489 5.129 4.640 0.000 0.000 0.239 57 D C 0.951 177.281 176.300 0.051 0.000 1.136 57 D CA 1.514 55.611 54.000 0.162 0.000 0.879 57 D CB 0.870 41.871 40.800 0.335 0.000 1.195 57 D HN 0.654 nan 8.370 nan 0.000 0.443 58 T N -0.032 114.351 114.554 -0.285 0.000 2.787 58 T HA 0.669 5.019 4.350 0.000 0.000 0.297 58 T C -0.852 173.239 174.700 -1.015 0.000 1.221 58 T CA -0.976 60.717 62.100 -0.678 0.000 1.006 58 T CB 2.255 70.927 68.868 -0.327 0.000 1.328 58 T HN 0.412 nan 8.240 nan 0.000 0.509 59 E N -0.234 119.272 120.200 -1.157 0.000 2.381 59 E HA 0.564 4.914 4.350 0.000 0.000 0.286 59 E C -1.687 174.616 176.600 -0.495 0.000 0.960 59 E CA -0.597 55.331 56.400 -0.786 0.000 0.793 59 E CB 2.071 31.231 29.700 -0.900 0.000 1.225 59 E HN 0.740 nan 8.360 nan 0.000 0.420 60 S N 1.279 116.839 115.700 -0.233 0.000 2.566 60 S HA 0.763 5.233 4.470 0.000 0.000 0.298 60 S C -0.485 174.137 174.600 0.037 0.000 1.083 60 S CA -0.512 57.582 58.200 -0.177 0.000 0.978 60 S CB 1.715 64.855 63.200 -0.100 0.000 1.073 60 S HN 0.668 nan 8.310 nan 0.000 0.491 61 A N 2.410 125.292 122.820 0.104 0.000 2.448 61 A HA 0.396 4.716 4.320 0.000 0.000 0.239 61 A C -1.633 176.074 177.584 0.205 0.000 1.080 61 A CA -0.879 51.357 52.037 0.332 0.000 0.779 61 A CB -0.665 18.627 19.000 0.485 0.000 1.026 61 A HN 0.571 nan 8.150 nan 0.000 0.499 62 P HA -0.201 nan 4.420 nan 0.000 0.215 62 P C 1.503 178.791 177.300 -0.020 0.000 1.157 62 P CA 1.849 64.986 63.100 0.062 0.000 0.874 62 P CB 0.075 31.809 31.700 0.056 0.000 0.790 63 K N -1.019 119.321 120.400 -0.101 0.000 2.127 63 K HA -0.162 4.158 4.320 0.000 0.000 0.208 63 K C 0.772 177.030 176.600 -0.571 0.000 1.047 63 K CA 1.482 57.534 56.287 -0.392 0.000 0.927 63 K CB -0.403 31.724 32.500 -0.621 0.000 0.716 63 K HN 0.121 nan 8.250 nan 0.000 0.450 64 F N 0.903 120.848 119.950 -0.007 0.000 2.647 64 F HA 0.225 4.752 4.527 0.000 0.000 0.300 64 F C 0.412 176.179 175.800 -0.055 0.000 1.106 64 F CA -0.578 57.399 58.000 -0.038 0.000 1.313 64 F CB 0.049 39.008 39.000 -0.069 0.000 1.007 64 F HN 0.028 nan 8.300 nan 0.000 0.536 65 Q N 0.900 120.734 119.800 0.056 0.000 2.315 65 Q HA 0.197 4.537 4.340 0.000 0.000 0.289 65 Q C 1.440 177.446 176.000 0.009 0.000 1.044 65 Q CA 0.958 56.774 55.803 0.023 0.000 0.920 65 Q CB 0.671 29.413 28.738 0.006 0.000 1.214 65 Q HN 0.632 nan 8.270 nan 0.000 0.392 66 G N 3.646 112.442 108.800 -0.007 0.000 2.309 66 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 66 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 66 G C 0.464 175.358 174.900 -0.010 0.000 1.002 66 G CA 1.130 46.220 45.100 -0.016 0.000 0.786 66 G HN 0.701 nan 8.290 nan 0.000 0.511 67 K N -1.031 119.374 120.400 0.009 0.000 2.533 67 K HA 0.606 4.927 4.320 0.000 0.000 0.202 67 K C 0.367 176.976 176.600 0.015 0.000 1.096 67 K CA 0.481 56.781 56.287 0.021 0.000 1.056 67 K CB 0.543 33.074 32.500 0.052 0.000 0.890 67 K HN 0.836 nan 8.250 nan 0.000 0.552 68 A N 1.164 123.968 122.820 -0.027 0.000 2.741 68 A HA 0.302 4.622 4.320 0.000 0.000 0.298 68 A C -0.830 176.667 177.584 -0.144 0.000 1.153 68 A CA -0.549 51.426 52.037 -0.104 0.000 0.816 68 A CB 0.845 19.771 19.000 -0.123 0.000 1.396 68 A HN 0.076 nan 8.150 nan 0.000 0.407 69 T N 3.220 117.688 114.554 -0.144 0.000 2.851 69 T HA 0.502 4.852 4.350 0.000 0.000 0.298 69 T C 0.170 174.774 174.700 -0.160 0.000 0.977 69 T CA 0.541 62.563 62.100 -0.131 0.000 1.126 69 T CB 0.297 69.101 68.868 -0.106 0.000 0.916 69 T HN 0.589 nan 8.240 nan 0.000 0.529 70 M N 3.531 123.059 119.600 -0.121 0.000 2.190 70 M HA 0.408 4.888 4.480 0.000 0.000 0.312 70 M C 0.017 176.324 176.300 0.011 0.000 0.990 70 M CA -0.693 54.560 55.300 -0.078 0.000 0.927 70 M CB 2.010 34.572 32.600 -0.062 0.000 1.571 70 M HN 0.793 nan 8.290 nan 0.000 0.427 71 T N 0.078 114.683 114.554 0.085 0.000 2.865 71 T HA 0.969 5.319 4.350 0.000 0.000 0.294 71 T C -1.066 173.778 174.700 0.241 0.000 1.119 71 T CA -0.928 61.247 62.100 0.125 0.000 1.007 71 T CB 2.235 71.141 68.868 0.064 0.000 1.225 71 T HN 0.753 nan 8.240 nan 0.000 0.515 72 A N 0.413 123.361 122.820 0.214 0.000 2.515 72 A HA 0.731 5.051 4.320 0.000 0.000 0.298 72 A C -1.537 176.173 177.584 0.209 0.000 1.059 72 A CA -0.718 51.458 52.037 0.231 0.000 0.698 72 A CB 1.884 20.983 19.000 0.164 0.000 1.289 72 A HN 0.902 nan 8.150 nan 0.000 0.404 73 D N 1.422 121.960 120.400 0.230 0.000 2.434 73 D HA 0.358 4.998 4.640 0.000 0.000 0.275 73 D C 0.772 177.138 176.300 0.110 0.000 1.172 73 D CA 0.032 54.139 54.000 0.179 0.000 0.916 73 D CB 0.560 41.520 40.800 0.267 0.000 1.041 73 D HN 0.303 nan 8.370 nan 0.000 0.501 74 T N -0.014 114.590 114.554 0.085 0.000 3.025 74 T HA -0.150 4.200 4.350 0.000 0.000 0.270 74 T C 1.986 176.714 174.700 0.046 0.000 1.126 74 T CA 1.300 63.437 62.100 0.062 0.000 1.105 74 T CB -0.086 68.819 68.868 0.062 0.000 0.884 74 T HN 0.490 nan 8.240 nan 0.000 0.522 75 S N 2.372 118.100 115.700 0.048 0.000 2.348 75 S HA -0.117 4.353 4.470 0.000 0.000 0.221 75 S C 2.094 176.709 174.600 0.025 0.000 1.033 75 S CA 1.264 59.485 58.200 0.034 0.000 1.010 75 S CB -0.636 62.585 63.200 0.035 0.000 0.891 75 S HN 0.576 nan 8.310 nan 0.000 0.442 76 S N 0.667 116.386 115.700 0.032 0.000 2.597 76 S HA 0.273 4.743 4.470 0.000 0.000 0.224 76 S C 0.378 174.969 174.600 -0.014 0.000 0.955 76 S CA 0.022 58.230 58.200 0.013 0.000 0.933 76 S CB -0.927 62.292 63.200 0.031 0.000 0.788 76 S HN 0.499 nan 8.310 nan 0.000 0.488 77 N N 0.934 119.631 118.700 -0.006 0.000 2.714 77 N HA -0.137 4.603 4.740 0.000 0.000 0.253 77 N C -1.125 174.344 175.510 -0.069 0.000 1.024 77 N CA 1.169 54.199 53.050 -0.033 0.000 0.726 77 N CB -1.484 36.957 38.487 -0.077 0.000 0.908 77 N HN 0.561 nan 8.380 nan 0.000 0.542 78 T N -0.198 114.326 114.554 -0.051 0.000 2.876 78 T HA 0.816 5.166 4.350 0.000 0.000 0.289 78 T C -0.282 174.306 174.700 -0.186 0.000 1.014 78 T CA -0.044 61.958 62.100 -0.164 0.000 0.986 78 T CB 1.857 70.586 68.868 -0.232 0.000 1.021 78 T HN 0.364 nan 8.240 nan 0.000 0.458 79 A N 2.303 124.975 122.820 -0.246 0.000 2.337 79 A HA 0.856 5.176 4.320 0.000 0.000 0.329 79 A C -1.663 175.808 177.584 -0.190 0.000 1.146 79 A CA -0.620 51.382 52.037 -0.058 0.000 0.800 79 A CB 0.725 19.794 19.000 0.116 0.000 1.220 79 A HN 0.792 nan 8.150 nan 0.000 0.472 80 Y N 0.210 120.632 120.300 0.203 0.000 2.524 80 Y HA 0.672 5.222 4.550 0.000 0.000 0.344 80 Y C -0.442 175.355 175.900 -0.171 0.000 1.012 80 Y CA -0.914 57.217 58.100 0.052 0.000 1.068 80 Y CB 2.341 40.785 38.460 -0.026 0.000 1.249 80 Y HN 0.621 nan 8.280 nan 0.000 0.468 81 L N 2.728 123.724 121.223 -0.378 0.000 2.482 81 L HA 0.469 4.809 4.340 0.000 0.000 0.269 81 L C -1.504 175.061 176.870 -0.509 0.000 0.967 81 L CA -0.511 53.865 54.840 -0.774 0.000 0.851 81 L CB 1.764 42.658 42.059 -1.941 0.000 1.242 81 L HN 0.577 nan 8.230 nan 0.000 0.404 82 Q N 4.964 124.558 119.800 -0.342 0.000 2.307 82 Q HA 0.541 4.881 4.340 0.000 0.000 0.262 82 Q C -1.566 174.288 176.000 -0.243 0.000 0.961 82 Q CA -0.547 55.105 55.803 -0.252 0.000 0.882 82 Q CB 2.058 30.694 28.738 -0.170 0.000 1.264 82 Q HN 0.734 nan 8.270 nan 0.000 0.446 83 L N 2.024 123.107 121.223 -0.232 0.000 2.305 83 L HA 0.445 4.785 4.340 0.000 0.000 0.284 83 L C -0.106 176.700 176.870 -0.106 0.000 1.013 83 L CA -0.371 54.367 54.840 -0.169 0.000 0.819 83 L CB 1.858 43.789 42.059 -0.214 0.000 1.227 83 L HN 0.465 nan 8.230 nan 0.000 0.417 84 S N 0.313 115.976 115.700 -0.062 0.000 2.681 84 S HA 0.365 4.835 4.470 0.000 0.000 0.299 84 S C 0.134 174.723 174.600 -0.018 0.000 1.113 84 S CA -0.471 57.703 58.200 -0.044 0.000 1.013 84 S CB 1.699 64.873 63.200 -0.043 0.000 1.076 84 S HN 0.799 nan 8.310 nan 0.000 0.534 85 S N 0.291 115.981 115.700 -0.017 0.000 3.405 85 S HA -0.180 4.291 4.470 0.000 0.000 0.373 85 S C -0.097 174.508 174.600 0.008 0.000 0.939 85 S CA 0.142 58.339 58.200 -0.005 0.000 1.295 85 S CB -2.161 61.037 63.200 -0.004 0.000 0.919 85 S HN 0.567 nan 8.310 nan 0.000 0.535 86 L N 1.134 122.362 121.223 0.008 0.000 2.456 86 L HA 0.498 4.838 4.340 0.000 0.000 0.272 86 L C 1.081 177.973 176.870 0.037 0.000 1.189 86 L CA 0.474 55.329 54.840 0.026 0.000 0.846 86 L CB 0.984 43.051 42.059 0.014 0.000 1.111 86 L HN 0.685 nan 8.230 nan 0.000 0.475 87 T N -0.080 114.507 114.554 0.054 0.000 2.927 87 T HA 0.126 4.477 4.350 0.000 0.000 0.286 87 T C 0.989 175.731 174.700 0.070 0.000 1.040 87 T CA -0.254 61.878 62.100 0.052 0.000 1.010 87 T CB 1.923 70.818 68.868 0.044 0.000 1.177 87 T HN 0.580 nan 8.240 nan 0.000 0.546 88 S N -0.008 115.731 115.700 0.066 0.000 2.419 88 S HA -0.129 4.341 4.470 0.000 0.000 0.235 88 S C 1.706 176.360 174.600 0.090 0.000 1.019 88 S CA 2.127 60.374 58.200 0.079 0.000 0.982 88 S CB -0.542 62.698 63.200 0.066 0.000 0.789 88 S HN 0.758 nan 8.310 nan 0.000 0.490 89 E N 0.267 120.517 120.200 0.083 0.000 2.204 89 E HA -0.072 4.278 4.350 0.000 0.000 0.194 89 E C 1.787 178.462 176.600 0.124 0.000 0.989 89 E CA 0.908 57.362 56.400 0.090 0.000 0.824 89 E CB -0.284 29.459 29.700 0.072 0.000 0.756 89 E HN 0.593 nan 8.360 nan 0.000 0.477 90 A N 0.632 123.542 122.820 0.149 0.000 2.209 90 A HA 0.028 4.348 4.320 0.000 0.000 0.212 90 A C 1.056 178.790 177.584 0.249 0.000 1.158 90 A CA 0.209 52.382 52.037 0.227 0.000 0.742 90 A CB -0.073 19.059 19.000 0.220 0.000 0.790 90 A HN 0.114 nan 8.150 nan 0.000 0.472 91 S N 0.512 116.316 115.700 0.174 0.000 2.509 91 S HA 0.513 4.983 4.470 0.000 0.000 0.287 91 S C 0.273 174.956 174.600 0.138 0.000 1.248 91 S CA 0.440 58.739 58.200 0.165 0.000 1.089 91 S CB 0.305 63.586 63.200 0.136 0.000 0.900 91 S HN 1.046 nan 8.310 nan 0.000 0.496 92 A N 3.276 126.188 122.820 0.154 0.000 2.457 92 A HA 0.628 4.948 4.320 0.000 0.000 0.305 92 A C -1.517 176.061 177.584 -0.010 0.000 1.110 92 A CA -0.711 51.330 52.037 0.006 0.000 0.616 92 A CB 0.623 19.529 19.000 -0.158 0.000 1.371 92 A HN 0.501 nan 8.150 nan 0.000 0.525 93 V N 1.233 121.052 119.914 -0.158 0.000 2.347 93 V HA 0.457 4.577 4.120 0.000 0.000 0.280 93 V C -1.362 174.491 176.094 -0.402 0.000 1.021 93 V CA -0.146 62.032 62.300 -0.204 0.000 0.847 93 V CB 0.438 32.112 31.823 -0.248 0.000 0.990 93 V HN 0.607 nan 8.190 nan 0.000 0.444 94 Y N 4.690 124.874 120.300 -0.192 0.000 2.326 94 Y HA 0.566 5.116 4.550 0.000 0.000 0.337 94 Y C -0.140 175.703 175.900 -0.095 0.000 1.023 94 Y CA -0.580 57.498 58.100 -0.036 0.000 1.143 94 Y CB 0.861 39.396 38.460 0.125 0.000 1.183 94 Y HN 0.525 nan 8.280 nan 0.000 0.485 95 Y N 1.742 122.236 120.300 0.325 0.000 2.446 95 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 95 Y C 0.127 175.989 175.900 -0.064 0.000 1.055 95 Y CA -1.174 57.060 58.100 0.223 0.000 1.101 95 Y CB 1.415 40.127 38.460 0.420 0.000 1.221 95 Y HN 0.682 nan 8.280 nan 0.000 0.460 96 c N 1.141 119.623 118.600 -0.197 0.000 2.493 96 c HA 0.681 5.251 4.570 0.000 0.000 0.326 96 c C -0.628 173.127 174.090 -0.559 0.000 1.200 96 c CA -0.921 54.939 56.329 -0.781 0.000 1.739 96 c CB 0.889 42.648 42.510 -1.252 0.000 2.300 96 c HN 0.983 nan 8.230 nan 0.000 0.500 97 N N 1.256 119.546 118.700 -0.683 0.000 2.461 97 N HA 0.560 5.300 4.740 0.000 0.000 0.284 97 N C -0.914 174.342 175.510 -0.423 0.000 1.049 97 N CA -0.108 52.398 53.050 -0.905 0.000 0.889 97 N CB 1.821 39.384 38.487 -1.539 0.000 1.365 97 N HN 1.108 nan 8.380 nan 0.000 0.499 98 A N 4.951 127.601 122.820 -0.283 0.000 2.252 98 A HA 0.558 4.878 4.320 0.000 0.000 0.309 98 A C -0.303 177.264 177.584 -0.028 0.000 1.285 98 A CA -0.467 51.530 52.037 -0.068 0.000 0.900 98 A CB 0.205 19.155 19.000 -0.083 0.000 1.157 98 A HN 0.686 nan 8.150 nan 0.000 0.536 99 I N 1.328 121.970 120.570 0.120 0.000 2.693 99 I HA 0.653 4.823 4.170 0.000 0.000 0.303 99 I C 0.236 176.414 176.117 0.102 0.000 1.025 99 I CA -0.486 60.850 61.300 0.060 0.000 1.086 99 I CB 2.310 40.300 38.000 -0.016 0.000 1.268 99 I HN 0.598 nan 8.210 nan 0.000 0.440 100 S N 1.302 116.953 115.700 -0.081 0.000 2.563 100 S HA 0.386 4.856 4.470 0.000 0.000 0.279 100 S C -0.121 174.362 174.600 -0.195 0.000 1.155 100 S CA -0.125 57.926 58.200 -0.248 0.000 0.928 100 S CB 1.326 64.086 63.200 -0.733 0.000 1.107 100 S HN 0.827 nan 8.310 nan 0.000 0.462 101 T N -0.521 113.943 114.554 -0.150 0.000 3.087 101 T HA 0.131 4.481 4.350 0.000 0.000 0.283 101 T C 1.399 176.020 174.700 -0.132 0.000 0.956 101 T CA 0.731 62.759 62.100 -0.120 0.000 0.894 101 T CB -0.158 68.660 68.868 -0.083 0.000 1.160 101 T HN 0.725 nan 8.240 nan 0.000 0.532 102 T N -0.308 114.152 114.554 -0.158 0.000 3.113 102 T HA 0.245 4.595 4.350 0.000 0.000 0.256 102 T C 1.740 176.332 174.700 -0.179 0.000 1.131 102 T CA -0.154 61.855 62.100 -0.152 0.000 1.074 102 T CB -0.131 68.650 68.868 -0.144 0.000 0.944 102 T HN 0.310 nan 8.240 nan 0.000 0.516 103 R N 1.132 121.510 120.500 -0.203 0.000 2.043 103 R HA 0.236 4.576 4.340 0.000 0.000 0.221 103 R C -0.004 176.186 176.300 -0.184 0.000 1.196 103 R CA 1.085 57.071 56.100 -0.191 0.000 0.949 103 R CB -0.183 29.992 30.300 -0.207 0.000 0.838 103 R HN 0.439 nan 8.270 nan 0.000 0.446 104 D N -1.856 118.455 120.400 -0.148 0.000 2.525 104 D HA 0.156 4.796 4.640 0.000 0.000 0.249 104 D C 0.077 176.306 176.300 -0.118 0.000 1.072 104 D CA -0.545 53.370 54.000 -0.142 0.000 1.067 104 D CB 0.436 41.237 40.800 0.002 0.000 1.282 104 D HN 0.070 nan 8.370 nan 0.000 0.587 105 Y N -1.017 119.338 120.300 0.092 0.000 2.680 105 Y HA 0.038 4.588 4.550 0.000 0.000 0.303 105 Y C -0.179 175.649 175.900 -0.121 0.000 1.166 105 Y CA 0.629 58.730 58.100 0.002 0.000 1.344 105 Y CB -0.259 38.208 38.460 0.011 0.000 1.002 105 Y HN 0.196 nan 8.280 nan 0.000 0.537 106 Y N -0.871 119.457 120.300 0.047 0.000 2.477 106 Y HA 0.612 5.162 4.550 0.000 0.000 0.347 106 Y C 0.008 175.876 175.900 -0.053 0.000 0.981 106 Y CA -2.275 55.829 58.100 0.007 0.000 1.033 106 Y CB 1.102 39.570 38.460 0.014 0.000 1.245 106 Y HN -0.169 nan 8.280 nan 0.000 0.455 107 A N 4.006 126.863 122.820 0.063 0.000 2.450 107 A HA 0.480 4.800 4.320 0.000 0.000 0.255 107 A C -0.567 176.983 177.584 -0.056 0.000 1.096 107 A CA -0.346 51.675 52.037 -0.027 0.000 0.778 107 A CB -0.236 18.738 19.000 -0.043 0.000 1.031 107 A HN 0.762 nan 8.150 nan 0.000 0.494 108 L N 2.461 123.593 121.223 -0.151 0.000 2.290 108 L HA 0.365 4.705 4.340 0.000 0.000 0.284 108 L C -0.262 176.386 176.870 -0.371 0.000 1.078 108 L CA -0.215 54.446 54.840 -0.299 0.000 0.815 108 L CB 0.946 42.804 42.059 -0.334 0.000 1.162 108 L HN 0.778 nan 8.230 nan 0.000 0.435 109 D N 2.552 122.690 120.400 -0.437 0.000 2.542 109 D HA 0.388 5.028 4.640 0.000 0.000 0.252 109 D C -1.415 174.781 176.300 -0.173 0.000 1.222 109 D CA -0.192 53.656 54.000 -0.254 0.000 0.895 109 D CB 0.876 41.678 40.800 0.004 0.000 1.207 109 D HN 0.255 nan 8.370 nan 0.000 0.558 110 Y N 2.125 122.420 120.300 -0.008 0.000 2.446 110 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 110 Y C -0.618 175.217 175.900 -0.109 0.000 0.984 110 Y CA -1.280 56.837 58.100 0.029 0.000 1.058 110 Y CB 1.582 40.037 38.460 -0.008 0.000 1.220 110 Y HN 0.307 nan 8.280 nan 0.000 0.455 111 W N 0.681 122.074 121.300 0.155 0.000 2.844 111 W HA 0.641 5.301 4.660 0.000 0.000 0.340 111 W C 0.176 176.726 176.519 0.052 0.000 1.093 111 W CA -0.820 56.560 57.345 0.057 0.000 1.212 111 W CB 1.699 31.154 29.460 -0.008 0.000 1.422 111 W HN 0.615 nan 8.180 nan 0.000 0.515 112 G N 1.132 110.092 108.800 0.268 0.000 2.580 112 G HA2 0.256 4.216 3.960 0.000 0.000 0.278 112 G HA3 0.256 4.216 3.960 0.000 0.000 0.278 112 G C 0.569 175.653 174.900 0.306 0.000 1.212 112 G CA -0.392 44.821 45.100 0.188 0.000 0.939 112 G HN 0.515 nan 8.290 nan 0.000 0.513 113 Q N -0.395 119.530 119.800 0.207 0.000 2.389 113 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 113 Q C 0.814 176.964 176.000 0.251 0.000 0.944 113 Q CA 0.965 56.897 55.803 0.214 0.000 0.908 113 Q CB -0.016 28.786 28.738 0.107 0.000 1.002 113 Q HN 1.782 nan 8.270 nan 0.000 0.493 114 G N 0.274 109.176 108.800 0.169 0.000 2.697 114 G HA2 -0.096 3.865 3.960 0.000 0.000 0.686 114 G HA3 -0.096 3.865 3.960 0.000 0.000 0.686 114 G C -0.990 173.880 174.900 -0.051 0.000 1.179 114 G CA -0.325 44.712 45.100 -0.105 0.000 0.765 114 G HN 0.157 nan 8.290 nan 0.000 0.649 115 T N 1.686 116.217 114.554 -0.039 0.000 2.812 115 T HA 0.633 4.983 4.350 0.000 0.000 0.282 115 T C 0.296 175.020 174.700 0.041 0.000 0.990 115 T CA -0.238 61.878 62.100 0.028 0.000 0.960 115 T CB 1.522 70.442 68.868 0.086 0.000 0.948 115 T HN 0.817 nan 8.240 nan 0.000 0.438 116 S N 2.654 118.358 115.700 0.007 0.000 2.416 116 S HA 0.399 4.869 4.470 0.000 0.000 0.287 116 S C 0.100 174.720 174.600 0.034 0.000 1.139 116 S CA -0.681 57.528 58.200 0.015 0.000 1.058 116 S CB 0.350 63.531 63.200 -0.031 0.000 0.967 116 S HN 0.502 nan 8.310 nan 0.000 0.495 117 V N 4.269 124.248 119.914 0.108 0.000 2.384 117 V HA 0.438 4.559 4.120 0.000 0.000 0.287 117 V C 0.154 176.299 176.094 0.086 0.000 1.020 117 V CA -0.530 61.814 62.300 0.074 0.000 0.850 117 V CB 1.733 33.586 31.823 0.050 0.000 0.987 117 V HN 0.811 nan 8.190 nan 0.000 0.436 118 T N 4.449 119.025 114.554 0.037 0.000 2.792 118 T HA 0.500 4.850 4.350 0.000 0.000 0.280 118 T C -0.358 174.394 174.700 0.087 0.000 0.990 118 T CA -0.370 61.763 62.100 0.054 0.000 0.960 118 T CB 1.579 70.424 68.868 -0.037 0.000 0.939 118 T HN 0.325 nan 8.240 nan 0.000 0.439 119 V N 3.371 123.355 119.914 0.117 0.000 2.333 119 V HA 0.733 4.853 4.120 0.000 0.000 0.274 119 V C 0.173 176.353 176.094 0.144 0.000 1.028 119 V CA -0.306 62.059 62.300 0.109 0.000 0.851 119 V CB 0.939 32.818 31.823 0.092 0.000 1.000 119 V HN 0.924 nan 8.190 nan 0.000 0.456 120 S N 2.725 118.521 115.700 0.159 0.000 2.588 120 S HA 0.436 4.906 4.470 0.000 0.000 0.269 120 S C 0.760 175.430 174.600 0.115 0.000 1.157 120 S CA 0.175 58.478 58.200 0.172 0.000 0.824 120 S CB 2.191 65.596 63.200 0.342 0.000 1.126 120 S HN 0.862 nan 8.310 nan 0.000 0.464 121 S N 1.208 116.944 115.700 0.059 0.000 2.535 121 S HA 0.489 4.959 4.470 0.000 0.000 0.214 121 S C 0.811 175.412 174.600 0.001 0.000 0.980 121 S CA 0.264 58.479 58.200 0.025 0.000 0.907 121 S CB -0.172 63.028 63.200 0.001 0.000 0.790 121 S HN 1.058 nan 8.310 nan 0.000 0.510 122 A N 2.150 124.951 122.820 -0.032 0.000 2.313 122 A HA 0.568 4.888 4.320 0.000 0.000 0.261 122 A C 0.308 177.914 177.584 0.036 0.000 1.090 122 A CA -0.423 51.540 52.037 -0.123 0.000 0.807 122 A CB 0.392 19.080 19.000 -0.520 0.000 1.055 122 A HN 0.247 nan 8.150 nan 0.000 0.492 123 K N 0.711 121.129 120.400 0.030 0.000 2.095 123 K HA 0.394 4.714 4.320 0.000 0.000 0.252 123 K C 0.353 177.097 176.600 0.241 0.000 0.977 123 K CA -0.159 56.199 56.287 0.118 0.000 0.900 123 K CB 1.240 33.779 32.500 0.066 0.000 1.060 123 K HN 0.882 nan 8.250 nan 0.000 0.449 124 T N -1.076 113.626 114.554 0.247 0.000 2.930 124 T HA 0.198 4.548 4.350 0.000 0.000 0.306 124 T C -0.060 174.802 174.700 0.270 0.000 1.045 124 T CA -0.169 62.117 62.100 0.311 0.000 1.134 124 T CB 0.139 69.130 68.868 0.205 0.000 0.961 124 T HN 0.366 nan 8.240 nan 0.000 0.545 125 T N 5.796 120.554 114.554 0.339 0.000 2.965 125 T HA 0.450 4.800 4.350 0.000 0.000 0.306 125 T C -2.699 172.126 174.700 0.207 0.000 0.991 125 T CA -1.016 61.221 62.100 0.228 0.000 1.001 125 T CB 1.671 70.648 68.868 0.182 0.000 0.984 125 T HN 0.592 nan 8.240 nan 0.000 0.446 126 P HA 0.219 nan 4.420 nan 0.000 0.269 126 P C -2.693 174.604 177.300 -0.005 0.000 1.215 126 P CA -1.164 61.990 63.100 0.089 0.000 0.780 126 P CB -0.004 31.751 31.700 0.092 0.000 0.898 127 P HA 0.193 nan 4.420 nan 0.000 0.281 127 P C -0.723 176.508 177.300 -0.115 0.000 1.264 127 P CA -0.465 62.595 63.100 -0.067 0.000 0.824 127 P CB 0.886 32.490 31.700 -0.160 0.000 1.092 128 S N 0.037 115.640 115.700 -0.162 0.000 2.442 128 S HA 0.384 4.854 4.470 0.000 0.000 0.297 128 S C -0.084 174.182 174.600 -0.557 0.000 1.131 128 S CA -0.608 57.369 58.200 -0.372 0.000 1.092 128 S CB 0.768 63.724 63.200 -0.406 0.000 0.998 128 S HN 0.191 nan 8.310 nan 0.000 0.478 129 V N 4.571 124.160 119.914 -0.542 0.000 2.347 129 V HA 0.396 4.516 4.120 0.000 0.000 0.280 129 V C -1.329 174.520 176.094 -0.408 0.000 1.021 129 V CA -0.623 61.439 62.300 -0.397 0.000 0.847 129 V CB 0.212 31.902 31.823 -0.222 0.000 0.990 129 V HN 0.767 nan 8.190 nan 0.000 0.444 130 Y N 6.327 126.633 120.300 0.010 0.000 2.352 130 Y HA 0.532 5.082 4.550 0.000 0.000 0.339 130 Y C -2.099 173.820 175.900 0.032 0.000 0.992 130 Y CA -3.315 54.798 58.100 0.023 0.000 1.100 130 Y CB 1.818 40.297 38.460 0.031 0.000 1.192 130 Y HN 0.424 nan 8.280 nan 0.000 0.458 131 P HA 0.227 nan 4.420 nan 0.000 0.275 131 P C -0.896 176.493 177.300 0.147 0.000 1.227 131 P CA -0.105 63.087 63.100 0.154 0.000 0.781 131 P CB 1.473 33.258 31.700 0.141 0.000 0.906 132 L N 2.445 123.748 121.223 0.133 0.000 2.337 132 L HA 0.524 4.864 4.340 0.000 0.000 0.269 132 L C 0.546 177.438 176.870 0.037 0.000 1.018 132 L CA -0.749 54.145 54.840 0.090 0.000 0.876 132 L CB 1.260 43.376 42.059 0.094 0.000 1.236 132 L HN 0.369 nan 8.230 nan 0.000 0.436 133 A N 4.520 127.371 122.820 0.051 0.000 2.304 133 A HA 0.829 5.149 4.320 0.000 0.000 0.301 133 A C -2.376 175.231 177.584 0.038 0.000 1.132 133 A CA -1.370 50.691 52.037 0.040 0.000 0.819 133 A CB 0.321 19.426 19.000 0.176 0.000 1.094 133 A HN 0.386 nan 8.150 nan 0.000 0.492 134 P HA 0.298 nan 4.420 nan 0.000 0.270 134 P C 0.519 177.872 177.300 0.088 0.000 1.223 134 P CA 0.155 63.283 63.100 0.047 0.000 0.785 134 P CB 0.557 32.297 31.700 0.067 0.000 0.923 135 G N 0.205 109.042 108.800 0.061 0.000 2.599 135 G HA2 0.138 4.098 3.960 0.000 0.000 0.264 135 G HA3 0.138 4.098 3.960 0.000 0.000 0.264 135 G C 1.047 175.988 174.900 0.068 0.000 1.200 135 G CA -0.341 44.793 45.100 0.057 0.000 0.896 135 G HN 0.410 nan 8.290 nan 0.000 0.536 136 S N 0.501 116.235 115.700 0.057 0.000 2.408 136 S HA -0.233 4.237 4.470 0.000 0.000 0.241 136 S C 1.725 176.356 174.600 0.053 0.000 1.080 136 S CA 1.680 59.911 58.200 0.053 0.000 1.109 136 S CB -0.339 62.883 63.200 0.036 0.000 0.966 136 S HN 1.069 nan 8.310 nan 0.000 0.449 137 A N 0.014 122.860 122.820 0.044 0.000 2.666 137 A HA 0.699 5.019 4.320 0.000 0.000 0.312 137 A C 0.606 178.217 177.584 0.046 0.000 1.471 137 A CA 0.238 52.298 52.037 0.040 0.000 1.134 137 A CB -0.284 18.733 19.000 0.028 0.000 1.129 137 A HN 0.617 nan 8.150 nan 0.000 0.539 138 A N 1.867 124.724 122.820 0.061 0.000 2.431 138 A HA 0.231 4.551 4.320 0.000 0.000 0.221 138 A C 0.721 178.359 177.584 0.090 0.000 1.291 138 A CA 0.131 52.208 52.037 0.068 0.000 1.135 138 A CB -0.223 18.820 19.000 0.072 0.000 1.095 138 A HN 0.595 nan 8.150 nan 0.000 0.461 139 Q N -0.953 118.896 119.800 0.082 0.000 2.369 139 Q HA 0.069 4.409 4.340 0.000 0.000 0.254 139 Q C 0.814 176.846 176.000 0.053 0.000 0.858 139 Q CA 0.912 56.765 55.803 0.083 0.000 0.961 139 Q CB 0.554 29.338 28.738 0.077 0.000 1.119 139 Q HN 0.436 nan 8.270 nan 0.000 0.538 140 T N 1.832 116.410 114.554 0.040 0.000 3.320 140 T HA 0.020 4.370 4.350 0.000 0.000 0.258 140 T C 0.344 175.060 174.700 0.027 0.000 1.176 140 T CA 0.380 62.497 62.100 0.028 0.000 1.037 140 T CB -0.213 68.668 68.868 0.023 0.000 0.958 140 T HN 0.189 nan 8.240 nan 0.000 0.545 141 N N 0.457 119.177 118.700 0.033 0.000 2.725 141 N HA 0.296 5.036 4.740 0.000 0.000 0.312 141 N C 1.310 176.839 175.510 0.031 0.000 1.295 141 N CA -0.250 52.817 53.050 0.029 0.000 0.914 141 N CB 1.054 39.559 38.487 0.029 0.000 1.177 141 N HN 0.209 nan 8.380 nan 0.000 0.601 142 S N -1.066 114.650 115.700 0.026 0.000 2.502 142 S HA 0.262 4.732 4.470 0.000 0.000 0.228 142 S C 0.697 175.314 174.600 0.029 0.000 1.061 142 S CA 0.186 58.401 58.200 0.025 0.000 0.935 142 S CB 0.370 63.581 63.200 0.017 0.000 0.809 142 S HN 0.330 nan 8.310 nan 0.000 0.510 143 M N 2.418 122.032 119.600 0.023 0.000 2.404 143 M HA 0.582 5.062 4.480 0.000 0.000 0.338 143 M C -1.266 175.045 176.300 0.018 0.000 1.150 143 M CA -0.607 54.703 55.300 0.016 0.000 1.016 143 M CB 1.755 34.356 32.600 0.001 0.000 1.672 143 M HN 0.019 nan 8.290 nan 0.000 0.448 144 V N 1.761 121.680 119.914 0.009 0.000 2.540 144 V HA 0.523 4.643 4.120 0.000 0.000 0.302 144 V C -0.082 175.950 176.094 -0.102 0.000 1.035 144 V CA -0.639 61.656 62.300 -0.008 0.000 0.873 144 V CB 2.109 33.973 31.823 0.070 0.000 0.992 144 V HN 0.870 nan 8.190 nan 0.000 0.428 145 T N 6.338 120.822 114.554 -0.117 0.000 2.794 145 T HA 0.757 5.107 4.350 0.000 0.000 0.280 145 T C -0.459 174.102 174.700 -0.231 0.000 0.987 145 T CA -0.251 61.754 62.100 -0.159 0.000 0.993 145 T CB 0.817 69.640 68.868 -0.076 0.000 0.939 145 T HN 0.392 nan 8.240 nan 0.000 0.449 146 L N 1.628 122.660 121.223 -0.317 0.000 2.309 146 L HA 0.956 5.296 4.340 0.000 0.000 0.261 146 L C 0.447 177.225 176.870 -0.153 0.000 1.021 146 L CA -1.110 53.542 54.840 -0.314 0.000 0.823 146 L CB 2.323 44.072 42.059 -0.517 0.000 1.366 146 L HN 0.786 nan 8.230 nan 0.000 0.423 147 G N -0.598 108.243 108.800 0.068 0.000 2.708 147 G HA2 0.622 4.582 3.960 0.000 0.000 0.289 147 G HA3 0.622 4.582 3.960 0.000 0.000 0.289 147 G C -2.152 172.987 174.900 0.398 0.000 1.416 147 G CA -0.359 44.917 45.100 0.293 0.000 0.829 147 G HN 0.583 nan 8.290 nan 0.000 0.480 148 c N -0.291 118.528 118.600 0.365 0.000 2.609 148 c HA 0.697 5.267 4.570 0.000 0.000 0.313 148 c C -0.816 173.361 174.090 0.145 0.000 1.175 148 c CA -0.587 55.843 56.329 0.167 0.000 1.434 148 c CB 0.929 43.402 42.510 -0.061 0.000 2.005 148 c HN 0.750 nan 8.230 nan 0.000 0.471 149 L N 4.992 126.292 121.223 0.130 0.000 2.305 149 L HA 0.728 5.068 4.340 0.000 0.000 0.284 149 L C -0.670 176.242 176.870 0.070 0.000 1.013 149 L CA 0.078 55.003 54.840 0.141 0.000 0.819 149 L CB 1.454 43.639 42.059 0.209 0.000 1.227 149 L HN 0.490 nan 8.230 nan 0.000 0.417 150 V N 5.558 125.516 119.914 0.073 0.000 2.277 150 V HA 0.438 4.558 4.120 0.000 0.000 0.269 150 V C 0.071 176.262 176.094 0.163 0.000 1.036 150 V CA -0.666 61.651 62.300 0.027 0.000 0.821 150 V CB 0.652 32.455 31.823 -0.032 0.000 1.052 150 V HN 0.734 nan 8.190 nan 0.000 0.462 151 K N 2.961 123.425 120.400 0.106 0.000 2.164 151 K HA 0.641 4.961 4.320 0.000 0.000 0.258 151 K C 0.799 177.485 176.600 0.143 0.000 0.951 151 K CA 0.101 56.480 56.287 0.154 0.000 0.844 151 K CB 1.580 34.183 32.500 0.172 0.000 1.099 151 K HN 0.895 nan 8.250 nan 0.000 0.435 152 G N 3.408 112.276 108.800 0.113 0.000 2.359 152 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 152 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 152 G C -0.750 174.215 174.900 0.109 0.000 1.030 152 G CA 1.032 46.171 45.100 0.066 0.000 1.149 152 G HN 0.631 nan 8.290 nan 0.000 0.512 153 Y N -1.911 118.421 120.300 0.053 0.000 2.621 153 Y HA 0.894 5.444 4.550 0.000 0.000 0.334 153 Y C -0.503 175.558 175.900 0.268 0.000 1.074 153 Y CA -3.062 55.034 58.100 -0.007 0.000 1.149 153 Y CB 1.592 39.856 38.460 -0.327 0.000 1.302 153 Y HN 0.464 nan 8.280 nan 0.000 0.501 154 F N 2.855 122.954 119.950 0.247 0.000 2.652 154 F HA 0.554 5.081 4.527 0.000 0.000 0.320 154 F C -3.045 173.016 175.800 0.435 0.000 1.115 154 F CA -1.786 56.407 58.000 0.320 0.000 1.053 154 F CB 2.203 41.294 39.000 0.152 0.000 1.297 154 F HN 0.467 nan 8.300 nan 0.000 0.471 155 P HA 0.298 nan 4.420 nan 0.000 0.336 155 P C -0.998 176.311 177.300 0.015 0.000 1.288 155 P CA -0.269 62.456 63.100 -0.624 0.000 0.766 155 P CB 1.394 32.591 31.700 -0.839 0.000 1.461 156 E N 0.084 120.157 120.200 -0.213 0.000 2.374 156 E HA 0.281 4.631 4.350 0.000 0.000 0.260 156 E C -1.796 174.766 176.600 -0.064 0.000 1.101 156 E CA -1.011 55.313 56.400 -0.127 0.000 0.907 156 E CB 0.088 29.574 29.700 -0.356 0.000 1.014 156 E HN 0.428 nan 8.360 nan 0.000 0.427 157 P HA 0.378 nan 4.420 nan 0.000 0.321 157 P C -1.009 176.280 177.300 -0.018 0.000 1.277 157 P CA -0.548 62.538 63.100 -0.023 0.000 0.839 157 P CB 1.358 33.027 31.700 -0.050 0.000 1.352 158 V N -4.819 115.030 119.914 -0.110 0.000 3.040 158 V HA 0.792 4.912 4.120 0.000 0.000 0.312 158 V C -0.659 175.361 176.094 -0.123 0.000 1.115 158 V CA -0.572 61.621 62.300 -0.178 0.000 0.998 158 V CB 1.394 32.946 31.823 -0.451 0.000 1.042 158 V HN 0.504 nan 8.190 nan 0.000 0.433 159 T N 1.971 116.456 114.554 -0.115 0.000 2.829 159 T HA 0.761 5.111 4.350 0.000 0.000 0.280 159 T C -0.703 173.926 174.700 -0.119 0.000 0.999 159 T CA -0.452 61.593 62.100 -0.091 0.000 0.983 159 T CB 1.653 70.478 68.868 -0.072 0.000 0.968 159 T HN 0.797 nan 8.240 nan 0.000 0.446 160 V N 3.377 123.227 119.914 -0.107 0.000 2.577 160 V HA 0.767 4.887 4.120 0.000 0.000 0.303 160 V C 0.130 176.136 176.094 -0.148 0.000 1.042 160 V CA -0.821 61.380 62.300 -0.164 0.000 0.872 160 V CB 1.920 33.658 31.823 -0.142 0.000 0.998 160 V HN 1.148 nan 8.190 nan 0.000 0.423 161 T N -0.065 114.348 114.554 -0.234 0.000 2.865 161 T HA 0.754 5.104 4.350 0.000 0.000 0.294 161 T C -1.591 172.930 174.700 -0.299 0.000 1.119 161 T CA -0.758 61.262 62.100 -0.134 0.000 1.007 161 T CB 2.026 70.859 68.868 -0.059 0.000 1.225 161 T HN 0.446 nan 8.240 nan 0.000 0.515 162 W N 0.845 122.131 121.300 -0.024 0.000 2.619 162 W HA 0.557 5.217 4.660 0.000 0.000 0.327 162 W C -0.120 176.393 176.519 -0.011 0.000 1.027 162 W CA -0.373 56.961 57.345 -0.019 0.000 1.233 162 W CB 1.001 30.444 29.460 -0.028 0.000 1.370 162 W HN 0.851 nan 8.180 nan 0.000 0.453 163 N N 1.796 120.609 118.700 0.188 0.000 2.740 163 N HA -0.240 4.500 4.740 0.000 0.000 0.248 163 N C 0.263 175.818 175.510 0.074 0.000 1.062 163 N CA 1.611 54.736 53.050 0.124 0.000 0.704 163 N CB -1.665 36.909 38.487 0.144 0.000 0.968 163 N HN 0.485 nan 8.380 nan 0.000 0.547 164 S N -2.745 112.979 115.700 0.039 0.000 3.521 164 S HA -0.142 4.329 4.470 0.000 0.000 0.328 164 S C 1.345 175.962 174.600 0.027 0.000 1.165 164 S CA 1.815 60.024 58.200 0.016 0.000 0.941 164 S CB -1.501 61.706 63.200 0.011 0.000 0.951 164 S HN 1.680 nan 8.310 nan 0.000 0.539 165 G N -0.953 107.879 108.800 0.053 0.000 2.179 165 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 165 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 165 G C 0.673 175.602 174.900 0.050 0.000 0.990 165 G CA 0.517 45.647 45.100 0.049 0.000 0.646 165 G HN 0.791 nan 8.290 nan 0.000 0.517 166 S N -0.384 115.351 115.700 0.058 0.000 2.522 166 S HA 0.314 4.784 4.470 0.000 0.000 0.227 166 S C 0.806 175.434 174.600 0.046 0.000 0.986 166 S CA 0.489 58.717 58.200 0.046 0.000 0.929 166 S CB 0.020 63.248 63.200 0.048 0.000 0.769 166 S HN 0.455 nan 8.310 nan 0.000 0.529 167 L N 1.461 122.725 121.223 0.070 0.000 2.345 167 L HA 0.358 4.699 4.340 0.000 0.000 0.274 167 L C 0.669 177.559 176.870 0.034 0.000 0.999 167 L CA -0.304 54.558 54.840 0.037 0.000 0.849 167 L CB 1.755 43.839 42.059 0.041 0.000 1.220 167 L HN 0.155 nan 8.230 nan 0.000 0.422 168 S N -0.834 114.858 115.700 -0.012 0.000 2.818 168 S HA 0.168 4.638 4.470 0.000 0.000 0.251 168 S C 0.678 175.229 174.600 -0.083 0.000 1.083 168 S CA -0.268 57.917 58.200 -0.024 0.000 0.871 168 S CB 0.430 63.623 63.200 -0.011 0.000 0.831 168 S HN 0.380 nan 8.310 nan 0.000 0.470 169 S N 1.378 117.028 115.700 -0.084 0.000 2.564 169 S HA 0.530 5.000 4.470 0.000 0.000 0.278 169 S C 1.265 175.770 174.600 -0.159 0.000 1.333 169 S CA 0.433 58.567 58.200 -0.109 0.000 1.048 169 S CB 0.591 63.745 63.200 -0.076 0.000 0.900 169 S HN 1.393 nan 8.310 nan 0.000 0.505 170 G N 1.403 110.075 108.800 -0.213 0.000 2.176 170 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 170 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 170 G C 0.090 174.774 174.900 -0.360 0.000 0.979 170 G CA 0.042 44.990 45.100 -0.253 0.000 0.641 170 G HN 0.689 nan 8.290 nan 0.000 0.530 171 V N 2.408 122.103 119.914 -0.366 0.000 2.509 171 V HA 0.593 4.713 4.120 0.000 0.000 0.284 171 V C 0.086 175.922 176.094 -0.430 0.000 1.047 171 V CA -0.562 61.542 62.300 -0.326 0.000 0.952 171 V CB 1.489 33.226 31.823 -0.143 0.000 0.988 171 V HN 0.350 nan 8.190 nan 0.000 0.469 172 H N 2.119 121.112 119.070 -0.128 0.000 2.744 172 H HA 0.427 4.983 4.556 0.000 0.000 0.339 172 H C -0.634 174.496 175.328 -0.331 0.000 1.004 172 H CA -0.410 55.462 56.048 -0.292 0.000 1.257 172 H CB 2.123 31.641 29.762 -0.406 0.000 1.552 172 H HN 0.552 nan 8.280 nan 0.000 0.522 173 T N 5.054 119.479 114.554 -0.215 0.000 2.791 173 T HA 0.327 4.677 4.350 0.000 0.000 0.288 173 T C 0.046 174.611 174.700 -0.224 0.000 0.999 173 T CA -0.565 61.475 62.100 -0.100 0.000 0.952 173 T CB 0.107 68.990 68.868 0.025 0.000 0.938 173 T HN 0.166 nan 8.240 nan 0.000 0.444 174 F N 3.490 123.508 119.950 0.113 0.000 2.384 174 F HA 0.413 4.941 4.527 0.000 0.000 0.338 174 F C -1.807 174.044 175.800 0.086 0.000 1.103 174 F CA -2.640 55.412 58.000 0.087 0.000 1.157 174 F CB -0.040 39.006 39.000 0.076 0.000 1.167 174 F HN 0.311 nan 8.300 nan 0.000 0.529 175 P HA 0.104 nan 4.420 nan 0.000 0.266 175 P C -0.726 176.692 177.300 0.196 0.000 1.195 175 P CA -0.153 63.046 63.100 0.165 0.000 0.768 175 P CB 0.455 32.237 31.700 0.137 0.000 0.838 176 A N 2.879 125.807 122.820 0.180 0.000 2.425 176 A HA 0.438 4.758 4.320 0.000 0.000 0.242 176 A C 0.123 177.857 177.584 0.249 0.000 1.077 176 A CA -0.154 52.022 52.037 0.231 0.000 0.781 176 A CB -0.120 19.012 19.000 0.219 0.000 1.020 176 A HN 0.461 nan 8.150 nan 0.000 0.494 177 V N 0.455 120.511 119.914 0.237 0.000 2.555 177 V HA 0.703 4.823 4.120 0.000 0.000 0.302 177 V C -0.480 175.681 176.094 0.112 0.000 1.038 177 V CA -1.022 61.379 62.300 0.169 0.000 0.887 177 V CB 1.298 33.178 31.823 0.095 0.000 0.991 177 V HN 0.843 nan 8.190 nan 0.000 0.434 178 L N 3.745 124.975 121.223 0.012 0.000 2.265 178 L HA 0.601 4.941 4.340 0.000 0.000 0.288 178 L C -0.167 176.620 176.870 -0.137 0.000 1.058 178 L CA 0.429 55.136 54.840 -0.221 0.000 0.809 178 L CB 0.959 42.840 42.059 -0.297 0.000 1.179 178 L HN 1.023 nan 8.230 nan 0.000 0.429 179 Q N 3.696 123.405 119.800 -0.152 0.000 2.295 179 Q HA 0.292 4.632 4.340 0.000 0.000 0.259 179 Q C -0.233 175.699 176.000 -0.114 0.000 0.966 179 Q CA -0.127 55.617 55.803 -0.098 0.000 0.763 179 Q CB 1.266 29.971 28.738 -0.055 0.000 1.283 179 Q HN 0.791 nan 8.270 nan 0.000 0.445 180 S N 4.328 119.963 115.700 -0.109 0.000 3.812 180 S HA -0.129 4.342 4.470 0.000 0.000 0.341 180 S C -0.201 174.304 174.600 -0.159 0.000 1.057 180 S CA 1.213 59.347 58.200 -0.110 0.000 1.015 180 S CB -1.202 61.950 63.200 -0.081 0.000 0.893 180 S HN 1.048 nan 8.310 nan 0.000 0.476 181 D N -1.054 119.221 120.400 -0.208 0.000 3.076 181 D HA -0.192 4.449 4.640 0.000 0.000 0.218 181 D C -0.117 175.967 176.300 -0.360 0.000 1.156 181 D CA 1.661 55.477 54.000 -0.307 0.000 0.921 181 D CB -1.213 39.399 40.800 -0.313 0.000 1.113 181 D HN 0.685 nan 8.370 nan 0.000 0.418 182 L N -0.155 120.901 121.223 -0.278 0.000 2.422 182 L HA 0.430 4.770 4.340 0.000 0.000 0.264 182 L C -0.262 176.426 176.870 -0.303 0.000 0.984 182 L CA -1.006 53.714 54.840 -0.199 0.000 0.819 182 L CB 1.594 43.588 42.059 -0.108 0.000 1.330 182 L HN -0.220 nan 8.230 nan 0.000 0.410 183 Y N 0.462 120.565 120.300 -0.327 0.000 2.320 183 Y HA 0.462 5.013 4.550 0.000 0.000 0.324 183 Y C 0.457 176.076 175.900 -0.470 0.000 1.190 183 Y CA -0.099 57.671 58.100 -0.550 0.000 1.215 183 Y CB 1.898 39.702 38.460 -1.094 0.000 1.221 183 Y HN 0.361 nan 8.280 nan 0.000 0.486 184 T N 4.746 119.324 114.554 0.040 0.000 2.921 184 T HA 0.608 4.958 4.350 0.000 0.000 0.297 184 T C -1.517 173.333 174.700 0.249 0.000 1.013 184 T CA -0.674 61.524 62.100 0.163 0.000 0.990 184 T CB 0.944 69.873 68.868 0.101 0.000 1.023 184 T HN 0.575 nan 8.240 nan 0.000 0.447 185 L N 2.624 124.032 121.223 0.309 0.000 2.424 185 L HA 0.917 5.257 4.340 0.000 0.000 0.258 185 L C -0.884 176.115 176.870 0.215 0.000 0.995 185 L CA -0.462 54.540 54.840 0.270 0.000 0.821 185 L CB 2.117 44.358 42.059 0.302 0.000 1.383 185 L HN 0.768 nan 8.230 nan 0.000 0.410 186 S N 1.521 117.368 115.700 0.245 0.000 2.632 186 S HA 0.843 5.313 4.470 0.000 0.000 0.289 186 S C -0.950 173.900 174.600 0.416 0.000 1.115 186 S CA -0.611 57.742 58.200 0.255 0.000 0.889 186 S CB 1.843 65.138 63.200 0.158 0.000 1.116 186 S HN 0.790 nan 8.310 nan 0.000 0.486 187 S N 0.474 116.417 115.700 0.406 0.000 2.536 187 S HA 0.801 5.271 4.470 0.000 0.000 0.271 187 S C -1.030 173.892 174.600 0.537 0.000 1.134 187 S CA -0.295 58.197 58.200 0.488 0.000 0.897 187 S CB 1.392 64.846 63.200 0.423 0.000 1.094 187 S HN 1.604 nan 8.310 nan 0.000 0.473 188 S N 2.112 118.067 115.700 0.425 0.000 2.568 188 S HA 0.883 5.353 4.470 0.000 0.000 0.293 188 S C -1.163 173.328 174.600 -0.182 0.000 1.089 188 S CA -0.720 57.584 58.200 0.173 0.000 0.945 188 S CB 1.580 64.926 63.200 0.244 0.000 1.077 188 S HN 1.187 nan 8.310 nan 0.000 0.485 189 V N 1.338 120.940 119.914 -0.521 0.000 2.808 189 V HA 0.740 4.860 4.120 0.000 0.000 0.308 189 V C -1.278 174.548 176.094 -0.447 0.000 1.099 189 V CA -0.116 61.769 62.300 -0.692 0.000 0.920 189 V CB 2.299 33.275 31.823 -1.413 0.000 1.014 189 V HN 1.146 nan 8.190 nan 0.000 0.425 190 T N 6.085 120.459 114.554 -0.299 0.000 2.815 190 T HA 0.669 5.019 4.350 0.000 0.000 0.289 190 T C -0.507 174.094 174.700 -0.164 0.000 1.000 190 T CA -0.294 61.690 62.100 -0.194 0.000 0.958 190 T CB 1.229 70.036 68.868 -0.101 0.000 0.944 190 T HN 1.079 nan 8.240 nan 0.000 0.442 191 V N 1.662 121.495 119.914 -0.136 0.000 3.074 191 V HA 0.823 4.943 4.120 0.000 0.000 0.314 191 V C -3.077 173.011 176.094 -0.010 0.000 1.117 191 V CA -3.487 58.771 62.300 -0.070 0.000 1.014 191 V CB 1.635 33.426 31.823 -0.054 0.000 1.057 191 V HN 0.433 nan 8.190 nan 0.000 0.438 192 P HA 0.183 nan 4.420 nan 0.000 0.268 192 P C 0.952 178.297 177.300 0.076 0.000 1.204 192 P CA 0.372 63.493 63.100 0.035 0.000 0.768 192 P CB 0.873 32.589 31.700 0.027 0.000 0.842 193 S N 0.866 116.613 115.700 0.078 0.000 2.493 193 S HA -0.166 4.304 4.470 0.000 0.000 0.243 193 S C 1.531 176.186 174.600 0.090 0.000 0.991 193 S CA 1.447 59.715 58.200 0.112 0.000 0.957 193 S CB -1.140 62.111 63.200 0.084 0.000 0.756 193 S HN 0.524 nan 8.310 nan 0.000 0.521 194 S N 1.205 116.942 115.700 0.063 0.000 2.528 194 S HA -0.011 4.459 4.470 0.000 0.000 0.219 194 S C 1.778 176.406 174.600 0.047 0.000 0.985 194 S CA 0.584 58.808 58.200 0.039 0.000 0.914 194 S CB -0.745 62.470 63.200 0.026 0.000 0.776 194 S HN 0.769 nan 8.310 nan 0.000 0.526 195 T N -3.312 111.292 114.554 0.083 0.000 3.031 195 T HA 0.174 4.524 4.350 0.000 0.000 0.254 195 T C 0.032 174.828 174.700 0.160 0.000 1.060 195 T CA -0.202 61.956 62.100 0.098 0.000 1.135 195 T CB -0.340 68.584 68.868 0.094 0.000 0.896 195 T HN 0.554 nan 8.240 nan 0.000 0.472 196 W N 2.910 124.208 121.300 -0.002 0.000 2.736 196 W HA 0.529 5.190 4.660 0.000 0.000 0.335 196 W C -2.401 174.121 176.519 0.006 0.000 1.059 196 W CA -2.499 54.849 57.345 0.005 0.000 1.226 196 W CB 2.152 31.613 29.460 0.001 0.000 1.416 196 W HN -0.214 nan 8.180 nan 0.000 0.505 197 P HA -0.076 nan 4.420 nan 0.000 0.249 197 P C 1.137 178.116 177.300 -0.536 0.000 1.229 197 P CA 1.109 63.361 63.100 -1.414 0.000 0.788 197 P CB 0.161 30.949 31.700 -1.521 0.000 1.072 198 S N -0.628 114.912 115.700 -0.267 0.000 2.380 198 S HA -0.182 4.288 4.470 0.000 0.000 0.229 198 S C 1.002 175.559 174.600 -0.072 0.000 1.043 198 S CA 0.923 59.044 58.200 -0.131 0.000 1.038 198 S CB -0.772 62.390 63.200 -0.064 0.000 0.872 198 S HN 0.315 nan 8.310 nan 0.000 0.456 199 E N 1.507 121.699 120.200 -0.013 0.000 2.221 199 E HA 0.352 4.703 4.350 0.000 0.000 0.268 199 E C -0.637 176.042 176.600 0.130 0.000 0.933 199 E CA -0.590 55.843 56.400 0.054 0.000 0.809 199 E CB 1.571 31.319 29.700 0.080 0.000 1.190 199 E HN 0.384 nan 8.360 nan 0.000 0.406 200 T N -0.206 114.427 114.554 0.131 0.000 2.814 200 T HA 0.295 4.645 4.350 0.000 0.000 0.297 200 T C -0.134 174.717 174.700 0.251 0.000 0.956 200 T CA -0.692 61.524 62.100 0.195 0.000 1.123 200 T CB 0.603 69.549 68.868 0.129 0.000 0.902 200 T HN 0.090 nan 8.240 nan 0.000 0.528 201 V N 4.508 124.632 119.914 0.350 0.000 2.417 201 V HA 0.549 4.669 4.120 0.000 0.000 0.291 201 V C 0.285 176.557 176.094 0.296 0.000 1.024 201 V CA -0.600 61.878 62.300 0.297 0.000 0.861 201 V CB 1.794 33.732 31.823 0.192 0.000 0.985 201 V HN 1.158 nan 8.190 nan 0.000 0.436 202 T N 3.655 118.375 114.554 0.276 0.000 2.861 202 T HA 0.415 4.765 4.350 0.000 0.000 0.287 202 T C -0.449 174.261 174.700 0.016 0.000 1.003 202 T CA -0.425 61.763 62.100 0.148 0.000 0.977 202 T CB 1.355 70.268 68.868 0.075 0.000 0.996 202 T HN 0.945 nan 8.240 nan 0.000 0.448 203 c N 3.122 121.530 118.600 -0.321 0.000 2.329 203 c HA 0.800 5.370 4.570 0.000 0.000 0.329 203 c C -0.396 173.401 174.090 -0.488 0.000 1.275 203 c CA -1.060 54.729 56.329 -0.899 0.000 1.726 203 c CB -0.788 40.708 42.510 -1.690 0.000 2.291 203 c HN 0.881 nan 8.230 nan 0.000 0.514 204 N N 2.359 120.802 118.700 -0.427 0.000 2.408 204 N HA 0.676 5.416 4.740 0.000 0.000 0.280 204 N C -1.001 174.357 175.510 -0.253 0.000 1.002 204 N CA -0.509 52.389 53.050 -0.254 0.000 0.907 204 N CB 1.908 40.297 38.487 -0.162 0.000 1.161 204 N HN 0.662 nan 8.380 nan 0.000 0.488 205 V N 0.506 120.299 119.914 -0.201 0.000 2.604 205 V HA 0.895 5.015 4.120 0.000 0.000 0.305 205 V C -0.460 175.555 176.094 -0.132 0.000 1.043 205 V CA -0.891 61.298 62.300 -0.184 0.000 0.888 205 V CB 1.526 33.228 31.823 -0.202 0.000 0.995 205 V HN 0.819 nan 8.190 nan 0.000 0.429 206 A N 2.349 125.099 122.820 -0.117 0.000 2.374 206 A HA 0.694 5.014 4.320 0.000 0.000 0.305 206 A C -0.920 176.637 177.584 -0.044 0.000 1.053 206 A CA -0.492 51.501 52.037 -0.074 0.000 0.726 206 A CB 1.091 20.048 19.000 -0.071 0.000 1.229 206 A HN 1.006 nan 8.150 nan 0.000 0.431 207 H N 4.483 123.468 119.070 -0.142 0.000 2.736 207 H HA 0.279 4.835 4.556 0.000 0.000 0.271 207 H C -2.213 173.063 175.328 -0.086 0.000 1.184 207 H CA -1.996 53.963 56.048 -0.148 0.000 1.378 207 H CB 1.447 31.123 29.762 -0.143 0.000 1.428 207 H HN 0.370 nan 8.280 nan 0.000 0.500 208 P HA -0.245 nan 4.420 nan 0.000 0.216 208 P C 1.467 178.584 177.300 -0.306 0.000 1.167 208 P CA 2.408 65.376 63.100 -0.219 0.000 0.914 208 P CB 0.128 31.730 31.700 -0.164 0.000 0.793 209 A N -0.519 121.999 122.820 -0.504 0.000 2.042 209 A HA -0.211 4.109 4.320 0.000 0.000 0.222 209 A C 2.001 179.425 177.584 -0.266 0.000 1.167 209 A CA 2.471 54.272 52.037 -0.392 0.000 0.649 209 A CB -1.334 17.419 19.000 -0.412 0.000 0.809 209 A HN 0.396 nan 8.150 nan 0.000 0.457 210 S N -2.827 112.696 115.700 -0.295 0.000 2.749 210 S HA 0.346 4.816 4.470 0.000 0.000 0.246 210 S C 0.453 175.045 174.600 -0.014 0.000 1.023 210 S CA 0.717 58.898 58.200 -0.031 0.000 1.012 210 S CB -0.235 63.072 63.200 0.178 0.000 0.942 210 S HN 0.758 nan 8.310 nan 0.000 0.531 211 S N 1.092 116.754 115.700 -0.064 0.000 3.477 211 S HA -0.144 4.326 4.470 0.000 0.000 0.357 211 S C 0.213 174.807 174.600 -0.009 0.000 1.083 211 S CA 1.132 59.310 58.200 -0.037 0.000 1.042 211 S CB -2.283 60.901 63.200 -0.025 0.000 0.911 211 S HN 0.787 nan 8.310 nan 0.000 0.490 212 T N 1.840 116.404 114.554 0.016 0.000 2.806 212 T HA 0.510 4.860 4.350 0.000 0.000 0.290 212 T C 0.022 174.720 174.700 -0.004 0.000 0.966 212 T CA -0.378 61.737 62.100 0.026 0.000 1.060 212 T CB 1.244 70.156 68.868 0.072 0.000 0.927 212 T HN 0.228 nan 8.240 nan 0.000 0.485 213 K N 2.946 123.334 120.400 -0.020 0.000 2.426 213 K HA 0.649 4.969 4.320 0.000 0.000 0.254 213 K C -1.703 174.869 176.600 -0.047 0.000 0.936 213 K CA -0.742 55.522 56.287 -0.038 0.000 0.801 213 K CB 1.115 33.595 32.500 -0.034 0.000 1.139 213 K HN 0.361 nan 8.250 nan 0.000 0.424 214 V N 3.784 123.656 119.914 -0.070 0.000 2.760 214 V HA 0.491 4.611 4.120 0.000 0.000 0.309 214 V C -1.251 174.787 176.094 -0.093 0.000 1.077 214 V CA -0.870 61.383 62.300 -0.078 0.000 0.910 214 V CB 2.260 34.023 31.823 -0.100 0.000 1.008 214 V HN 0.807 nan 8.190 nan 0.000 0.424 215 D N 3.380 123.736 120.400 -0.073 0.000 2.549 215 D HA 0.468 5.109 4.640 0.000 0.000 0.251 215 D C -0.769 175.498 176.300 -0.055 0.000 1.153 215 D CA -0.616 53.340 54.000 -0.074 0.000 0.861 215 D CB 2.564 43.337 40.800 -0.046 0.000 1.207 215 D HN 0.241 nan 8.370 nan 0.000 0.543 216 K N 1.742 122.099 120.400 -0.072 0.000 2.450 216 K HA 0.211 4.531 4.320 0.000 0.000 0.257 216 K C -0.529 176.076 176.600 0.009 0.000 0.953 216 K CA -0.670 55.600 56.287 -0.029 0.000 0.844 216 K CB 1.473 33.949 32.500 -0.041 0.000 1.103 216 K HN 0.141 nan 8.250 nan 0.000 0.429 217 K N 4.759 125.193 120.400 0.055 0.000 2.298 217 K HA 0.225 4.545 4.320 0.000 0.000 0.280 217 K C -0.291 176.402 176.600 0.156 0.000 1.032 217 K CA -0.481 55.872 56.287 0.110 0.000 0.958 217 K CB 0.532 33.097 32.500 0.109 0.000 0.978 217 K HN 0.483 nan 8.250 nan 0.000 0.472 218 I N 6.483 127.187 120.570 0.223 0.000 2.322 218 I HA 0.071 4.241 4.170 0.000 0.000 0.292 218 I C 0.113 176.471 176.117 0.402 0.000 1.060 218 I CA -0.421 61.034 61.300 0.258 0.000 1.309 218 I CB 0.313 38.422 38.000 0.183 0.000 1.415 218 I HN 0.350 nan 8.210 nan 0.000 0.492 219 V N 6.450 126.558 119.914 0.324 0.000 2.628 219 V HA 0.666 4.786 4.120 0.000 0.000 0.306 219 V C -2.246 174.053 176.094 0.340 0.000 1.045 219 V CA -1.946 60.542 62.300 0.313 0.000 0.905 219 V CB 1.404 33.327 31.823 0.167 0.000 0.997 219 V HN 0.554 nan 8.190 nan 0.000 0.436 220 P HA 0.203 nan 4.420 nan 0.000 0.268 220 P C -0.221 177.170 177.300 0.153 0.000 1.208 220 P CA -0.133 63.119 63.100 0.254 0.000 0.777 220 P CB 0.835 32.532 31.700 -0.007 0.000 0.875 221 R N 0.000 120.587 120.500 0.145 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 56.155 56.100 0.092 0.000 0.921 221 R CB 0.000 30.351 30.300 0.085 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535