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 1dr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.073 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 2 R N 2.861 123.342 120.500 -0.032 0.000 2.115 2 R HA 0.617 4.743 4.340 -0.357 0.000 0.230 2 R C 1.155 177.437 176.300 -0.030 0.000 1.111 2 R CA 2.122 58.208 56.100 -0.025 0.000 0.976 2 R CB -0.751 nan 30.300 nan 0.000 0.870 2 R HN 2.494 nan 8.270 nan 0.000 0.445 3 S N -2.479 113.190 115.700 -0.051 0.000 2.578 3 S HA 0.651 4.907 4.470 -0.357 0.000 0.272 3 S C -1.142 173.378 174.600 -0.134 0.000 1.145 3 S CA -0.891 57.270 58.200 -0.065 0.000 0.835 3 S CB 0.862 64.042 63.200 -0.034 0.000 1.104 3 S HN 0.261 nan 8.310 nan 0.000 0.458 4 L N 1.608 122.707 121.223 -0.207 0.000 2.303 4 L HA 0.684 4.810 4.340 -0.357 0.000 0.266 4 L C -0.451 176.227 176.870 -0.320 0.000 1.011 4 L CA -1.031 53.596 54.840 -0.355 0.000 0.818 4 L CB 1.762 43.435 42.059 -0.644 0.000 1.326 4 L HN 0.722 nan 8.230 nan 0.000 0.435 5 N N 0.262 118.745 118.700 -0.362 0.000 2.225 5 N HA 0.479 5.005 4.740 -0.357 0.000 0.298 5 N C -1.516 174.050 175.510 0.094 0.000 1.076 5 N CA -0.495 52.397 53.050 -0.263 0.000 0.792 5 N CB 2.428 40.166 38.487 -1.248 0.000 1.498 5 N HN 0.429 nan 8.380 nan 0.000 0.474 6 S N 0.993 116.998 115.700 0.509 0.000 2.526 6 S HA 0.632 4.888 4.470 -0.357 0.000 0.293 6 S C -0.666 174.401 174.600 0.780 0.000 1.092 6 S CA -0.632 57.986 58.200 0.697 0.000 0.980 6 S CB 1.782 65.420 63.200 0.730 0.000 1.048 6 S HN 0.543 nan 8.310 nan 0.000 0.483 7 I N 2.670 123.698 120.570 0.763 0.000 2.619 7 I HA 0.816 4.772 4.170 -0.357 0.000 0.292 7 I C -1.421 175.001 176.117 0.508 0.000 1.100 7 I CA -0.581 61.099 61.300 0.634 0.000 1.043 7 I CB 1.507 39.815 38.000 0.514 0.000 1.239 7 I HN 0.491 nan 8.210 nan 0.000 0.420 8 V N 6.348 126.447 119.914 0.310 0.000 3.178 8 V HA 0.890 4.795 4.120 -0.357 0.000 0.302 8 V C -1.248 174.935 176.094 0.148 0.000 1.262 8 V CA -0.209 62.199 62.300 0.180 0.000 1.030 8 V CB 2.217 33.877 31.823 -0.272 0.000 1.074 8 V HN 0.887 nan 8.190 nan 0.000 0.438 9 A N 4.213 127.145 122.820 0.187 0.000 2.303 9 A HA 0.879 4.985 4.320 -0.357 0.000 0.320 9 A C -0.691 177.012 177.584 0.198 0.000 1.192 9 A CA -0.037 52.097 52.037 0.163 0.000 0.821 9 A CB 1.364 20.537 19.000 0.287 0.000 1.188 9 A HN 1.950 nan 8.150 nan 0.000 0.492 10 V N -0.043 119.899 119.914 0.048 0.000 2.823 10 V HA 0.780 4.686 4.120 -0.357 0.000 0.312 10 V C 0.041 176.170 176.094 0.059 0.000 1.072 10 V CA -0.885 61.487 62.300 0.120 0.000 0.937 10 V CB 0.712 32.541 31.823 0.010 0.000 1.013 10 V HN 1.024 nan 8.190 nan 0.000 0.430 11 C N 2.352 121.797 119.300 0.242 0.000 2.589 11 C HA 0.446 4.692 4.460 -0.357 0.000 0.409 11 C C 1.923 177.031 174.990 0.197 0.000 1.851 11 C CA -0.204 58.955 59.018 0.234 0.000 1.823 11 C CB 0.846 28.882 27.740 0.494 0.000 1.985 11 C HN 1.059 nan 8.230 nan 0.000 0.472 12 Q N 1.062 120.973 119.800 0.185 0.000 2.181 12 Q HA -0.151 3.975 4.340 -0.357 0.000 0.205 12 Q C 1.422 177.515 176.000 0.156 0.000 0.980 12 Q CA 1.636 57.515 55.803 0.127 0.000 0.862 12 Q CB -0.183 28.591 28.738 0.060 0.000 0.905 12 Q HN 0.747 nan 8.270 nan 0.000 0.429 13 N N -0.763 118.072 118.700 0.224 0.000 2.295 13 N HA 0.028 4.554 4.740 -0.357 0.000 0.221 13 N C -0.188 175.539 175.510 0.363 0.000 1.129 13 N CA 0.078 53.286 53.050 0.264 0.000 0.836 13 N CB 0.638 39.312 38.487 0.310 0.000 1.040 13 N HN 0.104 nan 8.380 nan 0.000 0.494 14 M N -0.893 118.888 119.600 0.302 0.000 2.872 14 M HA -0.120 4.146 4.480 -0.357 0.000 0.200 14 M C 0.401 176.947 176.300 0.411 0.000 0.582 14 M CA 0.430 55.929 55.300 0.332 0.000 0.706 14 M CB -2.336 30.461 32.600 0.328 0.000 2.560 14 M HN 0.341 nan 8.290 nan 0.000 0.476 15 G N 1.099 110.071 108.800 0.287 0.000 2.432 15 G HA2 0.559 4.305 3.960 -0.357 0.000 0.257 15 G HA3 0.559 4.305 3.960 -0.357 0.000 0.257 15 G C 0.985 175.907 174.900 0.036 0.000 1.238 15 G CA -0.089 44.934 45.100 -0.128 0.000 0.838 15 G HN 0.739 nan 8.290 nan 0.000 0.547 16 I N -0.447 120.062 120.570 -0.101 0.000 4.327 16 I HA 0.572 4.528 4.170 -0.357 0.000 0.331 16 I C 0.592 176.583 176.117 -0.209 0.000 1.348 16 I CA -0.204 61.093 61.300 -0.005 0.000 1.152 16 I CB 0.842 38.942 38.000 0.167 0.000 1.151 16 I HN 0.614 nan 8.210 nan 0.000 0.410 17 G N 1.282 109.903 108.800 -0.299 0.000 2.601 17 G HA2 0.565 4.311 3.960 -0.357 0.000 0.291 17 G HA3 0.565 4.311 3.960 -0.357 0.000 0.291 17 G C -2.143 172.586 174.900 -0.285 0.000 1.456 17 G CA -0.738 44.172 45.100 -0.317 0.000 0.804 17 G HN 0.162 nan 8.290 nan 0.000 0.499 18 K N 0.413 120.665 120.400 -0.246 0.000 2.550 18 K HA 0.524 4.630 4.320 -0.357 0.000 0.252 18 K C -0.619 175.901 176.600 -0.133 0.000 0.943 18 K CA -0.300 55.886 56.287 -0.168 0.000 0.806 18 K CB 1.289 33.694 32.500 -0.158 0.000 1.289 18 K HN 0.412 nan 8.250 nan 0.000 0.435 19 D N 3.620 123.968 120.400 -0.087 0.000 2.751 19 D HA -0.195 4.231 4.640 -0.357 0.000 0.233 19 D C 0.640 176.895 176.300 -0.075 0.000 1.149 19 D CA 2.229 56.188 54.000 -0.068 0.000 0.682 19 D CB -1.184 39.579 40.800 -0.062 0.000 1.068 19 D HN 1.143 nan 8.370 nan 0.000 0.429 20 G N -0.942 107.812 108.800 -0.077 0.000 2.159 20 G HA2 -0.369 3.377 3.960 -0.357 0.000 0.256 20 G HA3 -0.369 3.377 3.960 -0.357 0.000 0.256 20 G C 0.295 175.136 174.900 -0.099 0.000 0.977 20 G CA 0.648 45.708 45.100 -0.067 0.000 0.652 20 G HN 0.693 nan 8.290 nan 0.000 0.531 21 N N -1.497 117.114 118.700 -0.149 0.000 3.387 21 N HA 0.722 5.248 4.740 -0.357 0.000 0.322 21 N C 0.024 175.345 175.510 -0.315 0.000 1.588 21 N CA -0.840 52.087 53.050 -0.205 0.000 0.778 21 N CB 0.625 38.997 38.487 -0.192 0.000 1.883 21 N HN 0.095 nan 8.380 nan 0.000 0.628 22 L N 1.475 122.435 121.223 -0.438 0.000 2.418 22 L HA 0.374 4.500 4.340 -0.357 0.000 0.265 22 L C -1.297 175.066 176.870 -0.845 0.000 1.143 22 L CA -1.389 52.979 54.840 -0.787 0.000 0.809 22 L CB 0.775 42.264 42.059 -0.950 0.000 1.124 22 L HN 0.606 nan 8.230 nan 0.000 0.456 23 P HA -0.060 nan 4.420 nan 0.000 0.225 23 P C -0.757 176.127 177.300 -0.693 0.000 1.156 23 P CA 0.777 63.457 63.100 -0.700 0.000 0.787 23 P CB 0.060 31.498 31.700 -0.436 0.000 0.802 24 W N -0.471 120.449 121.300 -0.633 0.000 2.647 24 W HA 0.696 5.142 4.660 -0.357 0.000 0.353 24 W C -2.626 173.681 176.519 -0.353 0.000 1.080 24 W CA -2.986 53.891 57.345 -0.780 0.000 1.208 24 W CB -1.223 27.603 29.460 -1.057 0.000 1.396 24 W HN -0.333 nan 8.180 nan 0.000 0.573 25 P HA 0.179 nan 4.420 nan 0.000 0.274 25 P C -2.246 175.097 177.300 0.071 0.000 1.260 25 P CA -0.996 62.106 63.100 0.003 0.000 0.793 25 P CB -0.368 31.352 31.700 0.034 0.000 1.048 26 P HA 0.159 nan 4.420 nan 0.000 0.271 26 P C -0.861 176.465 177.300 0.043 0.000 1.216 26 P CA 0.465 63.576 63.100 0.018 0.000 0.771 26 P CB 0.364 32.025 31.700 -0.066 0.000 0.864 27 L N 3.778 125.035 121.223 0.057 0.000 2.316 27 L HA 0.382 4.508 4.340 -0.357 0.000 0.280 27 L C 1.988 178.912 176.870 0.091 0.000 1.006 27 L CA -0.680 54.182 54.840 0.036 0.000 0.836 27 L CB 1.634 43.645 42.059 -0.080 0.000 1.221 27 L HN 0.415 nan 8.230 nan 0.000 0.418 28 R N 2.274 122.838 120.500 0.106 0.000 2.094 28 R HA -0.170 3.956 4.340 -0.357 0.000 0.239 28 R C 1.503 177.948 176.300 0.242 0.000 1.137 28 R CA 1.903 58.102 56.100 0.166 0.000 0.943 28 R CB 0.115 30.489 30.300 0.124 0.000 0.850 28 R HN 0.712 nan 8.270 nan 0.000 0.433 29 N N 0.391 119.219 118.700 0.214 0.000 2.188 29 N HA -0.171 4.354 4.740 -0.357 0.000 0.184 29 N C 1.683 177.370 175.510 0.296 0.000 1.018 29 N CA 0.797 54.001 53.050 0.256 0.000 0.858 29 N CB -0.201 38.449 38.487 0.272 0.000 0.989 29 N HN 0.317 nan 8.380 nan 0.000 0.426 30 E N 0.984 121.300 120.200 0.194 0.000 2.051 30 E HA -0.194 3.942 4.350 -0.357 0.000 0.192 30 E C 1.830 178.629 176.600 0.331 0.000 0.991 30 E CA 0.915 57.416 56.400 0.167 0.000 0.799 30 E CB -0.320 29.309 29.700 -0.118 0.000 0.748 30 E HN 0.379 nan 8.360 nan 0.000 0.449 31 Y N 1.807 122.201 120.300 0.156 0.000 2.097 31 Y HA -0.209 4.131 4.550 -0.351 0.000 0.282 31 Y C 2.164 178.192 175.900 0.214 0.000 1.152 31 Y CA 2.085 60.286 58.100 0.169 0.000 1.136 31 Y CB -0.186 38.331 38.460 0.096 0.000 0.975 31 Y HN -0.069 nan 8.280 nan 0.000 0.498 32 K N -1.136 119.297 120.400 0.054 0.000 2.147 32 K HA -0.250 3.856 4.320 -0.357 0.000 0.205 32 K C 2.023 178.595 176.600 -0.048 0.000 1.049 32 K CA 1.688 57.927 56.287 -0.081 0.000 0.936 32 K CB -0.647 31.893 32.500 0.067 0.000 0.722 32 K HN 0.468 nan 8.250 nan 0.000 0.446 33 Y N 0.832 121.109 120.300 -0.038 0.000 2.181 33 Y HA -0.269 4.061 4.550 -0.367 0.000 0.288 33 Y C 2.054 177.849 175.900 -0.174 0.000 1.146 33 Y CA 1.426 59.465 58.100 -0.102 0.000 1.164 33 Y CB -0.423 38.008 38.460 -0.048 0.000 0.982 33 Y HN 0.051 nan 8.280 nan 0.000 0.515 34 F N 0.814 120.647 119.950 -0.196 0.000 2.102 34 F HA -0.216 4.101 4.527 -0.351 0.000 0.298 34 F C 2.246 177.768 175.800 -0.462 0.000 1.105 34 F CA 1.915 59.723 58.000 -0.319 0.000 1.239 34 F CB -0.623 38.315 39.000 -0.103 0.000 0.991 34 F HN 0.032 nan 8.300 nan 0.000 0.474 35 Q N 0.759 120.234 119.800 -0.541 0.000 2.030 35 Q HA -0.258 3.868 4.340 -0.357 0.000 0.204 35 Q C 2.478 178.127 176.000 -0.586 0.000 0.986 35 Q CA 2.082 57.522 55.803 -0.605 0.000 0.843 35 Q CB -0.824 27.635 28.738 -0.464 0.000 0.904 35 Q HN 0.516 nan 8.270 nan 0.000 0.420 36 R N -0.038 120.178 120.500 -0.473 0.000 2.083 36 R HA -0.126 4.000 4.340 -0.357 0.000 0.237 36 R C 2.260 178.237 176.300 -0.539 0.000 1.137 36 R CA 1.517 57.376 56.100 -0.402 0.000 0.951 36 R CB -0.059 30.076 30.300 -0.273 0.000 0.851 36 R HN 0.177 nan 8.270 nan 0.000 0.434 37 M N 0.556 119.690 119.600 -0.776 0.000 2.086 37 M HA -0.123 4.143 4.480 -0.357 0.000 0.261 37 M C 2.414 177.975 176.300 -1.231 0.000 1.067 37 M CA 2.370 57.088 55.300 -0.969 0.000 1.116 37 M CB -1.279 30.547 32.600 -1.290 0.000 1.348 37 M HN 0.354 nan 8.290 nan 0.000 0.407 38 T N -2.734 110.966 114.554 -1.424 0.000 2.985 38 T HA 0.046 4.182 4.350 -0.357 0.000 0.266 38 T C 1.863 176.103 174.700 -0.766 0.000 1.076 38 T CA 1.329 62.521 62.100 -1.512 0.000 1.135 38 T CB -0.272 67.743 68.868 -1.421 0.000 0.890 38 T HN 0.249 nan 8.240 nan 0.000 0.480 39 S N 1.166 116.524 115.700 -0.570 0.000 2.425 39 S HA 0.075 4.331 4.470 -0.357 0.000 0.225 39 S C 0.996 175.447 174.600 -0.248 0.000 1.024 39 S CA 0.262 58.264 58.200 -0.329 0.000 0.951 39 S CB -0.260 62.772 63.200 -0.280 0.000 0.796 39 S HN 0.566 nan 8.310 nan 0.000 0.498 40 T N 3.124 117.513 114.554 -0.276 0.000 2.751 40 T HA 0.282 4.418 4.350 -0.357 0.000 0.290 40 T C -0.018 174.485 174.700 -0.328 0.000 0.919 40 T CA -0.005 61.950 62.100 -0.242 0.000 1.136 40 T CB 0.586 69.335 68.868 -0.199 0.000 0.875 40 T HN 0.180 nan 8.240 nan 0.000 0.532 41 S N 2.448 117.968 115.700 -0.300 0.000 2.617 41 S HA 0.305 4.561 4.470 -0.357 0.000 0.283 41 S C -0.018 174.329 174.600 -0.421 0.000 1.189 41 S CA -0.815 57.182 58.200 -0.337 0.000 1.036 41 S CB 0.445 63.561 63.200 -0.139 0.000 1.014 41 S HN 0.787 nan 8.310 nan 0.000 0.522 42 H N 1.642 120.724 119.070 0.020 0.000 2.539 42 H HA 0.575 4.951 4.556 -0.301 0.000 0.293 42 H C -0.943 174.388 175.328 0.006 0.000 1.156 42 H CA -0.312 55.742 56.048 0.012 0.000 1.012 42 H CB 0.260 30.033 29.762 0.018 0.000 1.600 42 H HN 0.186 nan 8.280 nan 0.000 0.538 43 V N 1.339 121.279 119.914 0.045 0.000 2.882 43 V HA 0.027 3.933 4.120 -0.357 0.000 0.295 43 V C -0.406 175.691 176.094 0.006 0.000 1.273 43 V CA -1.286 61.033 62.300 0.032 0.000 0.949 43 V CB 2.419 34.262 31.823 0.032 0.000 1.071 43 V HN 0.572 nan 8.190 nan 0.000 0.432 44 E N 3.306 123.511 120.200 0.008 0.000 2.384 44 E HA 0.466 4.602 4.350 -0.357 0.000 0.266 44 E C 0.972 177.569 176.600 -0.005 0.000 1.012 44 E CA 0.466 56.865 56.400 -0.001 0.000 0.901 44 E CB 0.960 30.661 29.700 0.001 0.000 0.967 44 E HN 1.471 nan 8.360 nan 0.000 0.435 45 G N 3.074 111.867 108.800 -0.011 0.000 2.159 45 G HA2 -0.293 3.453 3.960 -0.357 0.000 0.256 45 G HA3 -0.293 3.453 3.960 -0.357 0.000 0.256 45 G C -0.134 174.757 174.900 -0.015 0.000 0.977 45 G CA 0.572 45.664 45.100 -0.012 0.000 0.652 45 G HN 0.552 nan 8.290 nan 0.000 0.531 46 K N -0.510 119.879 120.400 -0.018 0.000 2.238 46 K HA 0.748 4.854 4.320 -0.357 0.000 0.239 46 K C -0.032 176.551 176.600 -0.029 0.000 0.987 46 K CA -0.750 55.524 56.287 -0.021 0.000 0.857 46 K CB 1.642 34.132 32.500 -0.016 0.000 1.154 46 K HN 0.228 nan 8.250 nan 0.000 0.439 47 Q N 0.415 120.199 119.800 -0.027 0.000 2.484 47 Q HA 0.330 4.456 4.340 -0.357 0.000 0.285 47 Q C -1.109 174.886 176.000 -0.009 0.000 1.097 47 Q CA -1.051 54.735 55.803 -0.029 0.000 0.802 47 Q CB 2.026 30.744 28.738 -0.033 0.000 1.444 47 Q HN 0.413 nan 8.270 nan 0.000 0.429 48 N N 0.037 118.740 118.700 0.004 0.000 2.493 48 N HA 0.566 5.092 4.740 -0.357 0.000 0.275 48 N C -1.262 174.297 175.510 0.081 0.000 1.186 48 N CA -0.145 52.948 53.050 0.071 0.000 0.978 48 N CB 1.417 39.986 38.487 0.137 0.000 1.184 48 N HN 0.585 nan 8.380 nan 0.000 0.487 49 A N 0.361 123.254 122.820 0.121 0.000 2.330 49 A HA 0.602 4.708 4.320 -0.357 0.000 0.327 49 A C -0.363 177.333 177.584 0.187 0.000 1.155 49 A CA -0.710 51.399 52.037 0.120 0.000 0.803 49 A CB 0.595 19.634 19.000 0.065 0.000 1.208 49 A HN 0.443 nan 8.150 nan 0.000 0.477 50 V N 0.732 120.754 119.914 0.179 0.000 2.495 50 V HA 0.785 4.691 4.120 -0.357 0.000 0.298 50 V C -0.535 175.661 176.094 0.170 0.000 1.031 50 V CA -0.599 61.824 62.300 0.205 0.000 0.871 50 V CB 0.866 32.800 31.823 0.184 0.000 0.988 50 V HN 0.638 nan 8.190 nan 0.000 0.432 51 I N 6.668 127.333 120.570 0.158 0.000 2.404 51 I HA 0.728 4.684 4.170 -0.357 0.000 0.293 51 I C 0.054 176.226 176.117 0.093 0.000 0.992 51 I CA -0.494 60.868 61.300 0.103 0.000 1.149 51 I CB 1.809 39.852 38.000 0.071 0.000 1.315 51 I HN 0.894 nan 8.210 nan 0.000 0.446 52 M N 3.759 123.400 119.600 0.068 0.000 2.644 52 M HA 0.738 5.004 4.480 -0.357 0.000 0.273 52 M C -0.422 175.895 176.300 0.029 0.000 1.253 52 M CA -0.755 54.575 55.300 0.050 0.000 0.852 52 M CB 1.748 34.418 32.600 0.116 0.000 1.708 52 M HN 0.477 nan 8.290 nan 0.000 0.471 53 G N 0.704 109.513 108.800 0.015 0.000 2.621 53 G HA2 0.261 4.007 3.960 -0.357 0.000 0.271 53 G HA3 0.261 4.007 3.960 -0.357 0.000 0.271 53 G C 0.085 175.033 174.900 0.080 0.000 1.236 53 G CA -0.423 44.694 45.100 0.028 0.000 0.958 53 G HN 0.991 nan 8.290 nan 0.000 0.512 54 K N -0.507 119.954 120.400 0.102 0.000 2.062 54 K HA -0.025 4.081 4.320 -0.357 0.000 0.205 54 K C 2.310 179.102 176.600 0.320 0.000 1.051 54 K CA 1.242 57.644 56.287 0.191 0.000 0.941 54 K CB -0.132 32.490 32.500 0.203 0.000 0.719 54 K HN 0.443 nan 8.250 nan 0.000 0.440 55 K N -0.187 120.344 120.400 0.218 0.000 2.097 55 K HA -0.085 4.021 4.320 -0.357 0.000 0.205 55 K C 1.811 178.508 176.600 0.163 0.000 1.050 55 K CA 1.741 58.149 56.287 0.202 0.000 0.938 55 K CB 0.038 32.603 32.500 0.107 0.000 0.718 55 K HN 0.119 nan 8.250 nan 0.000 0.442 56 T N 0.692 115.314 114.554 0.114 0.000 2.708 56 T HA -0.196 3.940 4.350 -0.357 0.000 0.266 56 T C 1.186 175.933 174.700 0.077 0.000 1.037 56 T CA 1.282 63.423 62.100 0.068 0.000 1.146 56 T CB -0.358 68.537 68.868 0.046 0.000 0.865 56 T HN 0.487 nan 8.240 nan 0.000 0.435 57 W N 1.309 122.555 121.300 -0.091 0.000 2.318 57 W HA -0.199 4.246 4.660 -0.359 0.000 0.313 57 W C 1.359 177.729 176.519 -0.250 0.000 1.221 57 W CA 1.028 58.243 57.345 -0.217 0.000 1.266 57 W CB -0.641 28.595 29.460 -0.373 0.000 1.150 57 W HN 0.260 nan 8.180 nan 0.000 0.496 58 F N 1.763 121.751 119.950 0.063 0.000 2.502 58 F HA -0.154 4.160 4.527 -0.355 0.000 0.298 58 F C 2.889 178.610 175.800 -0.132 0.000 1.111 58 F CA 1.676 59.642 58.000 -0.058 0.000 1.445 58 F CB -0.949 38.092 39.000 0.069 0.000 1.081 58 F HN -0.108 nan 8.300 nan 0.000 0.558 59 S N -0.185 115.521 115.700 0.010 0.000 2.522 59 S HA 0.020 4.276 4.470 -0.357 0.000 0.227 59 S C 0.699 175.220 174.600 -0.132 0.000 0.986 59 S CA 0.055 58.224 58.200 -0.051 0.000 0.929 59 S CB -0.883 62.284 63.200 -0.056 0.000 0.769 59 S HN 0.205 nan 8.310 nan 0.000 0.529 60 I N 2.913 123.344 120.570 -0.231 0.000 2.441 60 I HA 0.312 4.268 4.170 -0.357 0.000 0.287 60 I C -2.449 173.517 176.117 -0.251 0.000 1.049 60 I CA -2.670 58.470 61.300 -0.267 0.000 1.381 60 I CB 0.593 38.363 38.000 -0.384 0.000 1.409 60 I HN -0.041 nan 8.210 nan 0.000 0.523 61 P HA -0.088 nan 4.420 nan 0.000 0.261 61 P C 0.668 177.867 177.300 -0.168 0.000 1.173 61 P CA 0.259 63.276 63.100 -0.138 0.000 0.760 61 P CB 0.521 32.154 31.700 -0.111 0.000 0.783 62 E N 3.308 123.429 120.200 -0.132 0.000 2.097 62 E HA -0.309 3.827 4.350 -0.357 0.000 0.196 62 E C 1.051 177.587 176.600 -0.107 0.000 1.000 62 E CA 1.578 57.904 56.400 -0.124 0.000 0.804 62 E CB 0.001 29.673 29.700 -0.045 0.000 0.740 62 E HN 0.131 nan 8.360 nan 0.000 0.454 63 K N 0.705 121.060 120.400 -0.076 0.000 2.283 63 K HA -0.033 4.073 4.320 -0.357 0.000 0.202 63 K C 1.006 177.569 176.600 -0.062 0.000 1.048 63 K CA 0.670 56.925 56.287 -0.054 0.000 0.948 63 K CB -0.060 32.419 32.500 -0.035 0.000 0.742 63 K HN 0.130 nan 8.250 nan 0.000 0.458 64 N N 0.519 119.164 118.700 -0.092 0.000 2.314 64 N HA 0.032 4.558 4.740 -0.357 0.000 0.200 64 N C -0.507 174.920 175.510 -0.138 0.000 1.135 64 N CA 0.181 53.180 53.050 -0.086 0.000 0.835 64 N CB 0.371 38.813 38.487 -0.074 0.000 0.989 64 N HN 0.050 nan 8.380 nan 0.000 0.478 65 R N 0.662 121.050 120.500 -0.186 0.000 2.732 65 R HA 0.446 4.572 4.340 -0.357 0.000 0.278 65 R C -2.219 174.038 176.300 -0.071 0.000 0.976 65 R CA -1.501 54.432 56.100 -0.278 0.000 0.963 65 R CB 1.380 31.320 30.300 -0.600 0.000 1.150 65 R HN 0.041 nan 8.270 nan 0.000 0.478 66 P HA 0.116 nan 4.420 nan 0.000 0.276 66 P C -0.421 176.912 177.300 0.055 0.000 1.252 66 P CA -0.470 62.682 63.100 0.086 0.000 0.802 66 P CB 0.706 32.476 31.700 0.118 0.000 1.035 67 L N 0.718 121.993 121.223 0.086 0.000 2.660 67 L HA 0.007 4.133 4.340 -0.357 0.000 0.272 67 L C 1.399 178.323 176.870 0.091 0.000 1.194 67 L CA 0.220 55.110 54.840 0.083 0.000 0.945 67 L CB -0.593 41.537 42.059 0.118 0.000 1.212 67 L HN 0.474 nan 8.230 nan 0.000 0.490 68 K N 4.341 124.774 120.400 0.055 0.000 2.527 68 K HA -0.104 4.002 4.320 -0.357 0.000 0.278 68 K C 0.413 177.026 176.600 0.021 0.000 0.981 68 K CA 0.201 56.516 56.287 0.046 0.000 1.009 68 K CB 0.291 32.803 32.500 0.020 0.000 0.895 68 K HN 0.665 nan 8.250 nan 0.000 0.493 69 D N 1.167 121.583 120.400 0.027 0.000 3.076 69 D HA -0.183 4.243 4.640 -0.357 0.000 0.218 69 D C -0.684 175.610 176.300 -0.010 0.000 1.156 69 D CA 1.201 55.197 54.000 -0.007 0.000 0.921 69 D CB -0.431 40.345 40.800 -0.039 0.000 1.113 69 D HN 0.571 nan 8.370 nan 0.000 0.418 70 R N -0.478 120.048 120.500 0.043 0.000 2.771 70 R HA 0.623 4.749 4.340 -0.357 0.000 0.274 70 R C -0.084 176.302 176.300 0.144 0.000 0.987 70 R CA -0.729 55.405 56.100 0.057 0.000 0.908 70 R CB 1.717 32.041 30.300 0.040 0.000 1.213 70 R HN -0.075 nan 8.270 nan 0.000 0.468 71 I N 2.565 123.201 120.570 0.109 0.000 2.363 71 I HA 0.107 4.063 4.170 -0.357 0.000 0.292 71 I C -0.185 176.169 176.117 0.394 0.000 1.075 71 I CA -0.004 61.413 61.300 0.194 0.000 1.333 71 I CB 0.453 38.500 38.000 0.078 0.000 1.415 71 I HN 0.385 nan 8.210 nan 0.000 0.502 72 N N 8.466 127.545 118.700 0.632 0.000 2.408 72 N HA 0.406 4.932 4.740 -0.357 0.000 0.257 72 N C -0.678 174.930 175.510 0.164 0.000 1.064 72 N CA -0.279 52.940 53.050 0.282 0.000 0.952 72 N CB 1.536 40.146 38.487 0.205 0.000 1.093 72 N HN 0.434 nan 8.380 nan 0.000 0.490 73 I N 2.464 123.106 120.570 0.121 0.000 2.406 73 I HA 0.301 4.257 4.170 -0.357 0.000 0.290 73 I C -0.223 175.875 176.117 -0.033 0.000 0.999 73 I CA -0.957 60.380 61.300 0.062 0.000 1.124 73 I CB 1.868 39.917 38.000 0.081 0.000 1.289 73 I HN 0.081 nan 8.210 nan 0.000 0.441 74 V N 6.980 126.807 119.914 -0.145 0.000 2.547 74 V HA 0.463 4.369 4.120 -0.357 0.000 0.299 74 V C 0.033 176.070 176.094 -0.095 0.000 1.040 74 V CA -0.653 61.543 62.300 -0.174 0.000 0.913 74 V CB 2.066 33.631 31.823 -0.430 0.000 0.992 74 V HN 0.467 nan 8.190 nan 0.000 0.449 75 L N 3.424 124.618 121.223 -0.049 0.000 2.309 75 L HA 0.782 4.908 4.340 -0.357 0.000 0.282 75 L C -0.020 176.842 176.870 -0.013 0.000 1.036 75 L CA -0.017 54.809 54.840 -0.024 0.000 0.806 75 L CB 1.716 43.770 42.059 -0.007 0.000 1.220 75 L HN 0.716 nan 8.230 nan 0.000 0.429 76 S N 1.420 117.115 115.700 -0.008 0.000 2.548 76 S HA 0.389 4.644 4.470 -0.357 0.000 0.278 76 S C 0.028 174.632 174.600 0.006 0.000 1.150 76 S CA -0.672 57.533 58.200 0.008 0.000 0.907 76 S CB 1.630 64.839 63.200 0.014 0.000 1.108 76 S HN 0.717 nan 8.310 nan 0.000 0.459 77 R N 1.734 122.241 120.500 0.012 0.000 2.254 77 R HA 0.215 4.341 4.340 -0.357 0.000 0.195 77 R C 1.299 177.605 176.300 0.011 0.000 0.957 77 R CA 0.765 56.871 56.100 0.010 0.000 1.024 77 R CB 0.193 30.500 30.300 0.011 0.000 0.952 77 R HN 0.665 nan 8.270 nan 0.000 0.484 78 E N 0.175 120.385 120.200 0.016 0.000 2.201 78 E HA 0.075 4.211 4.350 -0.357 0.000 0.193 78 E C 0.045 176.654 176.600 0.016 0.000 0.957 78 E CA 0.086 56.496 56.400 0.016 0.000 0.858 78 E CB 0.313 30.024 29.700 0.019 0.000 0.816 78 E HN 0.132 nan 8.360 nan 0.000 0.475 79 L N 1.629 122.864 121.223 0.019 0.000 2.452 79 L HA 0.131 4.257 4.340 -0.357 0.000 0.267 79 L C 1.307 178.179 176.870 0.003 0.000 1.188 79 L CA -0.071 54.779 54.840 0.016 0.000 0.821 79 L CB 0.534 42.605 42.059 0.021 0.000 1.102 79 L HN -0.052 nan 8.230 nan 0.000 0.470 80 K N 1.328 121.729 120.400 0.002 0.000 2.276 80 K HA 0.142 4.248 4.320 -0.357 0.000 0.198 80 K C 0.515 177.108 176.600 -0.010 0.000 1.052 80 K CA 0.973 57.259 56.287 -0.002 0.000 0.984 80 K CB 0.545 33.046 32.500 0.000 0.000 0.836 80 K HN 0.705 nan 8.250 nan 0.000 0.490 81 E N -0.187 120.003 120.200 -0.017 0.000 2.393 81 E HA 0.680 4.816 4.350 -0.357 0.000 0.273 81 E C -1.225 175.336 176.600 -0.065 0.000 0.918 81 E CA -0.513 55.866 56.400 -0.035 0.000 0.773 81 E CB 1.083 30.766 29.700 -0.028 0.000 1.275 81 E HN 0.358 nan 8.360 nan 0.000 0.451 82 A N 2.023 124.780 122.820 -0.106 0.000 2.540 82 A HA 0.536 4.642 4.320 -0.357 0.000 0.239 82 A C -2.068 175.402 177.584 -0.190 0.000 1.061 82 A CA -0.542 51.377 52.037 -0.197 0.000 0.758 82 A CB -0.646 18.212 19.000 -0.236 0.000 0.991 82 A HN 0.482 nan 8.150 nan 0.000 0.502 83 P HA 0.198 nan 4.420 nan 0.000 0.271 83 P C -0.370 176.857 177.300 -0.121 0.000 1.218 83 P CA -0.465 62.545 63.100 -0.150 0.000 0.780 83 P CB 0.391 31.899 31.700 -0.320 0.000 0.901 84 K N 1.823 122.258 120.400 0.058 0.000 2.437 84 K HA 0.221 4.327 4.320 -0.357 0.000 0.277 84 K C 1.152 177.858 176.600 0.177 0.000 1.073 84 K CA 1.305 57.642 56.287 0.083 0.000 1.105 84 K CB -1.082 31.484 32.500 0.110 0.000 0.881 84 K HN 0.733 nan 8.250 nan 0.000 0.475 85 G N 2.064 110.911 108.800 0.080 0.000 2.254 85 G HA2 -0.231 3.515 3.960 -0.357 0.000 0.225 85 G HA3 -0.231 3.515 3.960 -0.357 0.000 0.225 85 G C 0.192 175.071 174.900 -0.034 0.000 1.003 85 G CA -0.114 45.060 45.100 0.123 0.000 0.622 85 G HN 0.997 nan 8.290 nan 0.000 0.507 86 A N -0.207 122.421 122.820 -0.320 0.000 2.371 86 A HA 0.700 4.806 4.320 -0.357 0.000 0.257 86 A C 0.826 178.088 177.584 -0.536 0.000 1.089 86 A CA 0.906 52.523 52.037 -0.700 0.000 0.794 86 A CB 0.237 18.601 19.000 -1.059 0.000 1.029 86 A HN 0.560 nan 8.150 nan 0.000 0.488 87 H N 0.048 118.983 119.070 -0.226 0.000 2.372 87 H HA 0.142 4.484 4.556 -0.357 0.000 0.301 87 H C -0.672 174.206 175.328 -0.749 0.000 1.065 87 H CA 1.794 57.614 56.048 -0.379 0.000 1.364 87 H CB 0.078 29.780 29.762 -0.100 0.000 1.406 87 H HN 0.683 nan 8.280 nan 0.000 0.521 88 Y N -0.644 119.630 120.300 -0.043 0.000 2.571 88 Y HA 0.339 4.674 4.550 -0.357 0.000 0.341 88 Y C -1.247 174.573 175.900 -0.134 0.000 1.076 88 Y CA -1.393 56.669 58.100 -0.063 0.000 1.029 88 Y CB 1.885 40.333 38.460 -0.019 0.000 1.308 88 Y HN -0.114 nan 8.280 nan 0.000 0.461 89 L N 1.392 122.648 121.223 0.054 0.000 2.365 89 L HA 0.906 5.032 4.340 -0.357 0.000 0.273 89 L C -0.993 175.886 176.870 0.014 0.000 1.000 89 L CA -0.299 54.521 54.840 -0.034 0.000 0.819 89 L CB 1.922 43.934 42.059 -0.077 0.000 1.284 89 L HN 0.558 nan 8.230 nan 0.000 0.418 90 S N 3.166 118.862 115.700 -0.006 0.000 2.549 90 S HA 0.482 4.738 4.470 -0.357 0.000 0.280 90 S C 0.294 174.890 174.600 -0.007 0.000 1.109 90 S CA -0.733 57.467 58.200 -0.000 0.000 0.905 90 S CB 2.033 65.231 63.200 -0.002 0.000 1.081 90 S HN 0.671 nan 8.310 nan 0.000 0.477 91 K N 1.030 121.428 120.400 -0.002 0.000 2.400 91 K HA 0.193 4.299 4.320 -0.357 0.000 0.194 91 K C 0.478 177.078 176.600 0.001 0.000 1.033 91 K CA 0.271 56.557 56.287 -0.001 0.000 1.021 91 K CB 0.265 32.766 32.500 0.001 0.000 0.808 91 K HN 0.672 nan 8.250 nan 0.000 0.505 92 S N -1.555 114.145 115.700 0.000 0.000 2.636 92 S HA 0.190 4.446 4.470 -0.357 0.000 0.268 92 S C 0.197 174.798 174.600 0.002 0.000 1.159 92 S CA -0.957 57.245 58.200 0.003 0.000 0.815 92 S CB 0.679 63.882 63.200 0.004 0.000 1.130 92 S HN -0.054 nan 8.310 nan 0.000 0.471 93 L N 1.307 122.534 121.223 0.007 0.000 2.046 93 L HA 0.023 4.149 4.340 -0.357 0.000 0.208 93 L C 1.866 178.737 176.870 0.001 0.000 1.077 93 L CA 2.151 56.996 54.840 0.008 0.000 0.747 93 L CB -1.107 40.965 42.059 0.020 0.000 0.896 93 L HN 0.818 nan 8.230 nan 0.000 0.432 94 D N -0.328 120.074 120.400 0.002 0.000 2.116 94 D HA -0.226 4.200 4.640 -0.357 0.000 0.193 94 D C 1.601 177.894 176.300 -0.011 0.000 0.998 94 D CA 1.746 55.745 54.000 -0.003 0.000 0.836 94 D CB -0.150 40.650 40.800 0.001 0.000 0.951 94 D HN 0.442 nan 8.370 nan 0.000 0.449 95 D N 0.791 121.185 120.400 -0.010 0.000 2.104 95 D HA -0.114 4.312 4.640 -0.357 0.000 0.194 95 D C 2.124 178.407 176.300 -0.028 0.000 0.994 95 D CA 1.185 55.175 54.000 -0.016 0.000 0.830 95 D CB -0.308 40.487 40.800 -0.009 0.000 0.959 95 D HN 0.125 nan 8.370 nan 0.000 0.452 96 A N 0.822 123.627 122.820 -0.025 0.000 1.883 96 A HA -0.151 3.955 4.320 -0.357 0.000 0.217 96 A C 2.470 180.025 177.584 -0.050 0.000 1.186 96 A CA 1.058 53.072 52.037 -0.038 0.000 0.624 96 A CB -0.845 18.143 19.000 -0.018 0.000 0.822 96 A HN 0.218 nan 8.150 nan 0.000 0.444 97 L N -0.822 120.381 121.223 -0.034 0.000 1.989 97 L HA -0.242 3.884 4.340 -0.357 0.000 0.211 97 L C 3.165 180.007 176.870 -0.047 0.000 1.071 97 L CA 1.242 56.059 54.840 -0.038 0.000 0.749 97 L CB -0.860 41.183 42.059 -0.027 0.000 0.890 97 L HN 0.467 nan 8.230 nan 0.000 0.431 98 A N 0.557 123.353 122.820 -0.040 0.000 1.859 98 A HA -0.293 3.813 4.320 -0.357 0.000 0.217 98 A C 2.241 179.788 177.584 -0.062 0.000 1.198 98 A CA 2.228 54.240 52.037 -0.042 0.000 0.629 98 A CB -1.007 17.974 19.000 -0.031 0.000 0.830 98 A HN 0.378 nan 8.150 nan 0.000 0.446 99 L N -0.179 120.996 121.223 -0.079 0.000 2.021 99 L HA -0.211 3.915 4.340 -0.357 0.000 0.215 99 L C 2.271 179.050 176.870 -0.152 0.000 1.074 99 L CA 2.155 56.919 54.840 -0.127 0.000 0.760 99 L CB -0.654 41.306 42.059 -0.165 0.000 0.889 99 L HN 0.421 nan 8.230 nan 0.000 0.433 100 L N -0.505 120.636 121.223 -0.136 0.000 2.079 100 L HA -0.226 3.900 4.340 -0.357 0.000 0.210 100 L C 2.135 178.951 176.870 -0.090 0.000 1.081 100 L CA 1.405 56.171 54.840 -0.123 0.000 0.752 100 L CB -0.782 41.222 42.059 -0.092 0.000 0.896 100 L HN 0.369 nan 8.230 nan 0.000 0.433 101 D N -0.420 119.936 120.400 -0.072 0.000 2.269 101 D HA -0.056 4.369 4.640 -0.357 0.000 0.208 101 D C 1.345 177.614 176.300 -0.053 0.000 0.963 101 D CA 0.533 54.501 54.000 -0.053 0.000 0.864 101 D CB -0.100 40.675 40.800 -0.041 0.000 0.936 101 D HN 0.279 nan 8.370 nan 0.000 0.505 102 S N 1.483 117.143 115.700 -0.067 0.000 2.550 102 S HA -0.037 4.219 4.470 -0.357 0.000 0.285 102 S C -1.399 173.171 174.600 -0.050 0.000 1.326 102 S CA -0.814 57.351 58.200 -0.059 0.000 1.037 102 S CB 1.598 64.756 63.200 -0.070 0.000 0.838 102 S HN -0.114 nan 8.310 nan 0.000 0.519 103 P HA 0.000 nan 4.420 nan 0.000 0.215 103 P C 1.727 179.012 177.300 -0.025 0.000 1.157 103 P CA 2.200 65.285 63.100 -0.025 0.000 0.863 103 P CB -0.655 31.035 31.700 -0.016 0.000 0.787 104 E N 0.710 120.896 120.200 -0.023 0.000 2.130 104 E HA -0.185 3.951 4.350 -0.357 0.000 0.196 104 E C 2.185 178.770 176.600 -0.025 0.000 0.998 104 E CA 1.513 57.905 56.400 -0.012 0.000 0.806 104 E CB -1.330 nan 29.700 nan 0.000 0.738 104 E HN 0.185 nan 8.360 nan 0.000 0.459 105 L N -0.948 120.240 121.223 -0.058 0.000 2.189 105 L HA 0.020 4.146 4.340 -0.357 0.000 0.199 105 L C 3.331 180.166 176.870 -0.058 0.000 1.074 105 L CA 1.316 56.108 54.840 -0.080 0.000 0.783 105 L CB -0.854 41.111 42.059 -0.158 0.000 0.955 105 L HN 0.515 nan 8.230 nan 0.000 0.460 106 K N 0.897 121.265 120.400 -0.055 0.000 2.097 106 K HA -0.320 3.786 4.320 -0.357 0.000 0.214 106 K C 2.126 178.708 176.600 -0.030 0.000 1.052 106 K CA 2.455 58.717 56.287 -0.041 0.000 0.932 106 K CB -1.765 30.715 32.500 -0.034 0.000 0.716 106 K HN 0.616 nan 8.250 nan 0.000 0.455 107 S N -0.377 115.308 115.700 -0.025 0.000 2.428 107 S HA -0.054 4.202 4.470 -0.357 0.000 0.230 107 S C 2.056 176.646 174.600 -0.017 0.000 1.014 107 S CA 1.566 59.756 58.200 -0.018 0.000 0.957 107 S CB 0.026 63.218 63.200 -0.013 0.000 0.784 107 S HN 0.658 nan 8.310 nan 0.000 0.499 108 K N 0.439 120.826 120.400 -0.021 0.000 2.404 108 K HA 0.319 4.424 4.320 -0.357 0.000 0.194 108 K C -0.659 175.928 176.600 -0.023 0.000 1.023 108 K CA 0.029 56.303 56.287 -0.021 0.000 1.094 108 K CB 0.474 32.962 32.500 -0.020 0.000 0.841 108 K HN 0.241 nan 8.250 nan 0.000 0.523 109 V N 1.473 121.373 119.914 -0.024 0.000 2.448 109 V HA 0.077 3.983 4.120 -0.357 0.000 0.295 109 V C 0.081 176.166 176.094 -0.015 0.000 1.025 109 V CA -0.649 61.639 62.300 -0.020 0.000 0.859 109 V CB 1.554 33.359 31.823 -0.030 0.000 0.988 109 V HN 0.151 nan 8.190 nan 0.000 0.431 110 D N 4.037 124.432 120.400 -0.008 0.000 2.435 110 D HA 0.197 4.623 4.640 -0.357 0.000 0.257 110 D C 0.592 176.890 176.300 -0.004 0.000 1.290 110 D CA 0.957 54.955 54.000 -0.003 0.000 0.994 110 D CB 0.243 41.036 40.800 -0.011 0.000 1.014 110 D HN 0.480 nan 8.370 nan 0.000 0.378 111 M N 0.558 120.164 119.600 0.009 0.000 2.423 111 M HA 0.444 4.710 4.480 -0.357 0.000 0.335 111 M C -0.732 175.557 176.300 -0.019 0.000 1.177 111 M CA -1.018 54.261 55.300 -0.035 0.000 1.038 111 M CB 2.797 35.361 32.600 -0.060 0.000 1.641 111 M HN -0.249 nan 8.290 nan 0.000 0.455 112 V N 1.674 121.499 119.914 -0.148 0.000 2.370 112 V HA 0.356 4.262 4.120 -0.357 0.000 0.283 112 V C -1.367 174.583 176.094 -0.239 0.000 1.023 112 V CA -0.362 61.881 62.300 -0.096 0.000 0.857 112 V CB 0.684 32.452 31.823 -0.091 0.000 0.985 112 V HN 0.770 nan 8.190 nan 0.000 0.443 113 W N 4.945 126.252 121.300 0.010 0.000 2.587 113 W HA 0.647 5.074 4.660 -0.389 0.000 0.324 113 W C -0.494 176.079 176.519 0.091 0.000 1.040 113 W CA -0.699 56.675 57.345 0.047 0.000 1.222 113 W CB 1.571 31.026 29.460 -0.008 0.000 1.381 113 W HN 0.267 nan 8.180 nan 0.000 0.483 114 I N 4.936 125.731 120.570 0.374 0.000 2.325 114 I HA 0.090 4.046 4.170 -0.357 0.000 0.291 114 I C 0.764 177.127 176.117 0.409 0.000 1.019 114 I CA -0.626 60.859 61.300 0.309 0.000 1.302 114 I CB 0.782 38.977 38.000 0.324 0.000 1.401 114 I HN 0.463 nan 8.210 nan 0.000 0.485 115 V N 3.513 123.583 119.914 0.260 0.000 3.214 115 V HA 0.710 4.616 4.120 -0.357 0.000 0.330 115 V C 0.607 176.695 176.094 -0.011 0.000 1.403 115 V CA 0.297 62.765 62.300 0.281 0.000 1.143 115 V CB -0.339 31.706 31.823 0.369 0.000 1.098 115 V HN 1.058 nan 8.190 nan 0.000 0.463 116 G N -0.228 108.266 108.800 -0.510 0.000 2.685 116 G HA2 0.231 3.977 3.960 -0.357 0.000 0.387 116 G HA3 0.231 3.977 3.960 -0.357 0.000 0.387 116 G C 0.245 174.953 174.900 -0.321 0.000 1.324 116 G CA -0.167 44.376 45.100 -0.929 0.000 0.878 116 G HN 1.357 nan 8.290 nan 0.000 0.527 117 G N -1.841 106.836 108.800 -0.205 0.000 2.514 117 G HA2 0.516 4.262 3.960 -0.357 0.000 0.245 117 G HA3 0.516 4.262 3.960 -0.357 0.000 0.245 117 G C 1.541 176.369 174.900 -0.120 0.000 1.488 117 G CA 1.414 46.435 45.100 -0.133 0.000 1.063 117 G HN 1.431 nan 8.290 nan 0.000 0.557 118 T N 1.109 115.719 114.554 0.095 0.000 2.565 118 T HA -0.247 3.889 4.350 -0.357 0.000 0.265 118 T C 2.758 177.491 174.700 0.055 0.000 1.082 118 T CA 2.669 64.853 62.100 0.140 0.000 1.173 118 T CB -0.745 68.188 68.868 0.108 0.000 0.864 118 T HN 0.634 nan 8.240 nan 0.000 0.425 119 A N 0.667 123.500 122.820 0.022 0.000 1.940 119 A HA -0.084 4.022 4.320 -0.357 0.000 0.219 119 A C 2.617 180.202 177.584 0.002 0.000 1.176 119 A CA 1.762 53.805 52.037 0.010 0.000 0.631 119 A CB -0.999 18.007 19.000 0.010 0.000 0.814 119 A HN 0.396 nan 8.150 nan 0.000 0.446 120 V N -1.551 118.338 119.914 -0.042 0.000 2.358 120 V HA -0.247 3.659 4.120 -0.357 0.000 0.246 120 V C 2.355 178.458 176.094 0.016 0.000 1.047 120 V CA 1.785 64.054 62.300 -0.052 0.000 1.035 120 V CB -1.165 30.578 31.823 -0.133 0.000 0.658 120 V HN 0.603 nan 8.190 nan 0.000 0.452 121 Y N 0.921 121.254 120.300 0.054 0.000 2.097 121 Y HA -0.255 4.080 4.550 -0.358 0.000 0.282 121 Y C 2.562 178.441 175.900 -0.035 0.000 1.152 121 Y CA 1.839 59.960 58.100 0.035 0.000 1.136 121 Y CB -0.751 37.667 38.460 -0.070 0.000 0.975 121 Y HN 0.177 nan 8.280 nan 0.000 0.498 122 K N 0.007 120.449 120.400 0.069 0.000 2.020 122 K HA -0.236 3.870 4.320 -0.357 0.000 0.212 122 K C 2.319 178.950 176.600 0.050 0.000 1.050 122 K CA 1.518 57.804 56.287 -0.002 0.000 0.929 122 K CB -0.411 32.073 32.500 -0.028 0.000 0.714 122 K HN 0.242 nan 8.250 nan 0.000 0.443 123 A N 0.924 123.781 122.820 0.062 0.000 1.851 123 A HA -0.186 3.920 4.320 -0.357 0.000 0.216 123 A C 2.386 180.040 177.584 0.116 0.000 1.195 123 A CA 2.308 54.387 52.037 0.070 0.000 0.622 123 A CB -1.227 17.804 19.000 0.051 0.000 0.831 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 A N -0.715 122.203 122.820 0.164 0.000 1.908 124 A HA -0.174 3.932 4.320 -0.357 0.000 0.218 124 A C 2.274 180.090 177.584 0.386 0.000 1.181 124 A CA 1.982 54.168 52.037 0.248 0.000 0.627 124 A CB -0.601 18.579 19.000 0.301 0.000 0.818 124 A HN 0.566 nan 8.150 nan 0.000 0.445 125 M N -0.917 118.878 119.600 0.326 0.000 2.213 125 M HA -0.162 4.104 4.480 -0.357 0.000 0.263 125 M C 1.813 178.275 176.300 0.271 0.000 1.062 125 M CA 1.558 57.032 55.300 0.290 0.000 1.105 125 M CB -0.459 32.163 32.600 0.037 0.000 1.385 125 M HN 0.496 nan 8.290 nan 0.000 0.417 126 E N 0.093 120.398 120.200 0.174 0.000 2.285 126 E HA -0.018 4.118 4.350 -0.357 0.000 0.194 126 E C 0.160 176.831 176.600 0.119 0.000 0.997 126 E CA 0.328 56.803 56.400 0.125 0.000 0.845 126 E CB 0.171 29.918 29.700 0.077 0.000 0.782 126 E HN 0.314 nan 8.360 nan 0.000 0.491 127 K N 2.495 122.978 120.400 0.137 0.000 2.451 127 K HA 0.038 4.144 4.320 -0.357 0.000 0.280 127 K C -2.123 174.534 176.600 0.096 0.000 1.020 127 K CA -1.156 55.190 56.287 0.098 0.000 1.008 127 K CB 0.207 32.756 32.500 0.081 0.000 0.917 127 K HN -0.003 nan 8.250 nan 0.000 0.478 128 P HA 0.154 nan 4.420 nan 0.000 0.225 128 P C -0.551 176.764 177.300 0.024 0.000 1.813 128 P CA -0.114 63.006 63.100 0.034 0.000 1.013 128 P CB -0.376 31.338 31.700 0.022 0.000 1.961 129 I N -0.923 119.670 120.570 0.039 0.000 2.894 129 I HA 0.511 4.467 4.170 -0.357 0.000 0.302 129 I C -0.902 175.236 176.117 0.035 0.000 1.188 129 I CA -1.282 60.032 61.300 0.023 0.000 1.014 129 I CB 2.047 40.053 38.000 0.010 0.000 1.242 129 I HN -0.288 nan 8.210 nan 0.000 0.430 130 N N 3.777 122.485 118.700 0.014 0.000 2.357 130 N HA 0.164 4.690 4.740 -0.357 0.000 0.257 130 N C -1.248 174.312 175.510 0.083 0.000 1.250 130 N CA 0.670 53.733 53.050 0.021 0.000 0.862 130 N CB -0.137 38.355 38.487 0.008 0.000 1.066 130 N HN 0.729 nan 8.380 nan 0.000 0.468 131 H N 0.742 119.797 119.070 -0.025 0.000 3.026 131 H HA 0.375 4.714 4.556 -0.361 0.000 0.352 131 H C -0.958 174.436 175.328 0.110 0.000 1.090 131 H CA -0.845 55.244 56.048 0.068 0.000 1.268 131 H CB 1.138 30.991 29.762 0.151 0.000 1.816 131 H HN 0.372 nan 8.280 nan 0.000 0.518 132 R N 3.521 124.288 120.500 0.445 0.000 2.494 132 R HA 0.318 4.444 4.340 -0.357 0.000 0.305 132 R C -1.503 175.019 176.300 0.370 0.000 0.959 132 R CA -1.198 55.057 56.100 0.259 0.000 0.864 132 R CB 2.108 32.467 30.300 0.098 0.000 1.159 132 R HN 0.330 nan 8.270 nan 0.000 0.446 133 L N 3.756 125.087 121.223 0.180 0.000 2.319 133 L HA 0.478 4.604 4.340 -0.357 0.000 0.281 133 L C -1.573 175.323 176.870 0.043 0.000 1.005 133 L CA -0.262 54.705 54.840 0.211 0.000 0.828 133 L CB 0.941 43.033 42.059 0.056 0.000 1.227 133 L HN 0.418 nan 8.230 nan 0.000 0.415 134 F N 5.385 125.501 119.950 0.276 0.000 2.334 134 F HA 0.521 4.803 4.527 -0.409 0.000 0.367 134 F C -0.004 175.956 175.800 0.267 0.000 1.115 134 F CA -0.522 57.655 58.000 0.295 0.000 1.116 134 F CB 1.447 40.677 39.000 0.383 0.000 1.230 134 F HN 0.150 nan 8.300 nan 0.000 0.484 135 V N 2.651 122.760 119.914 0.325 0.000 2.435 135 V HA 0.385 4.291 4.120 -0.357 0.000 0.290 135 V C -0.007 176.246 176.094 0.265 0.000 1.030 135 V CA -0.711 61.706 62.300 0.194 0.000 0.881 135 V CB 1.809 33.684 31.823 0.086 0.000 0.983 135 V HN 0.650 nan 8.190 nan 0.000 0.445 136 T N 5.844 120.522 114.554 0.206 0.000 2.781 136 T HA 0.372 4.508 4.350 -0.357 0.000 0.305 136 T C 0.104 174.775 174.700 -0.048 0.000 1.001 136 T CA -0.478 61.677 62.100 0.091 0.000 0.950 136 T CB 0.108 69.006 68.868 0.051 0.000 0.955 136 T HN 0.479 nan 8.240 nan 0.000 0.471 137 R N 3.513 123.984 120.500 -0.047 0.000 2.196 137 R HA 0.376 4.502 4.340 -0.357 0.000 0.340 137 R C -0.278 175.992 176.300 -0.050 0.000 1.043 137 R CA -0.420 55.654 56.100 -0.043 0.000 0.883 137 R CB 0.879 31.177 30.300 -0.003 0.000 1.078 137 R HN 0.595 nan 8.270 nan 0.000 0.462 138 I N 5.003 125.514 120.570 -0.099 0.000 2.322 138 I HA 0.052 4.008 4.170 -0.357 0.000 0.292 138 I C 0.957 177.128 176.117 0.091 0.000 1.060 138 I CA -0.268 61.003 61.300 -0.047 0.000 1.309 138 I CB 0.878 38.651 38.000 -0.378 0.000 1.415 138 I HN 0.447 nan 8.210 nan 0.000 0.492 139 L N 7.640 128.943 121.223 0.133 0.000 2.803 139 L HA 0.190 4.316 4.340 -0.357 0.000 0.241 139 L C 0.107 176.693 176.870 -0.474 0.000 1.404 139 L CA 0.227 55.013 54.840 -0.090 0.000 1.211 139 L CB -1.476 40.487 42.059 -0.161 0.000 1.585 139 L HN 0.635 nan 8.230 nan 0.000 0.430 140 H N -0.847 118.219 119.070 -0.007 0.000 2.990 140 H HA 0.402 4.743 4.556 -0.358 0.000 0.336 140 H C -0.994 174.274 175.328 -0.099 0.000 1.306 140 H CA -0.833 55.149 56.048 -0.111 0.000 1.118 140 H CB 1.795 31.425 29.762 -0.220 0.000 1.856 140 H HN 0.100 nan 8.280 nan 0.000 0.538 141 E N 1.099 121.219 120.200 -0.132 0.000 2.176 141 E HA 0.411 4.547 4.350 -0.357 0.000 0.267 141 E C -1.236 175.231 176.600 -0.222 0.000 0.893 141 E CA -0.421 55.960 56.400 -0.031 0.000 0.761 141 E CB 1.678 31.381 29.700 0.005 0.000 1.133 141 E HN 0.166 nan 8.360 nan 0.000 0.409 142 F N 0.873 120.932 119.950 0.181 0.000 2.579 142 F HA 0.237 4.550 4.527 -0.357 0.000 0.324 142 F C 0.329 176.195 175.800 0.110 0.000 1.058 142 F CA -1.300 56.794 58.000 0.155 0.000 0.944 142 F CB 1.264 40.392 39.000 0.213 0.000 1.245 142 F HN 0.324 nan 8.300 nan 0.000 0.477 143 E N 0.640 120.998 120.200 0.263 0.000 2.376 143 E HA 0.502 4.638 4.350 -0.357 0.000 0.266 143 E C -1.063 175.592 176.600 0.092 0.000 1.009 143 E CA -0.241 56.252 56.400 0.156 0.000 0.902 143 E CB 0.823 30.588 29.700 0.109 0.000 0.972 143 E HN 0.447 nan 8.360 nan 0.000 0.439 144 S N 1.967 117.694 115.700 0.046 0.000 2.569 144 S HA 0.227 4.483 4.470 -0.357 0.000 0.280 144 S C -0.728 173.789 174.600 -0.138 0.000 1.111 144 S CA -0.740 57.369 58.200 -0.152 0.000 0.887 144 S CB 1.461 64.442 63.200 -0.366 0.000 1.095 144 S HN 0.786 nan 8.310 nan 0.000 0.476 145 D N -0.753 119.519 120.400 -0.212 0.000 2.500 145 D HA 0.178 4.604 4.640 -0.357 0.000 0.217 145 D C -0.214 176.042 176.300 -0.073 0.000 1.159 145 D CA 0.026 54.010 54.000 -0.026 0.000 0.828 145 D CB 0.300 41.103 40.800 0.006 0.000 1.039 145 D HN 0.354 nan 8.370 nan 0.000 0.512 146 T N 0.120 114.412 114.554 -0.437 0.000 2.916 146 T HA 0.587 4.723 4.350 -0.357 0.000 0.298 146 T C -1.140 173.203 174.700 -0.595 0.000 1.031 146 T CA -0.531 61.428 62.100 -0.235 0.000 0.993 146 T CB 1.394 70.191 68.868 -0.119 0.000 1.045 146 T HN -0.096 nan 8.240 nan 0.000 0.454 147 F N 0.940 120.950 119.950 0.100 0.000 2.611 147 F HA 0.686 4.999 4.527 -0.357 0.000 0.324 147 F C -0.318 175.583 175.800 0.168 0.000 1.061 147 F CA -1.672 56.410 58.000 0.136 0.000 0.954 147 F CB 1.030 40.090 39.000 0.100 0.000 1.301 147 F HN 0.510 nan 8.300 nan 0.000 0.482 148 F N 4.302 124.398 119.950 0.242 0.000 2.412 148 F HA 0.514 4.828 4.527 -0.356 0.000 0.348 148 F C -2.044 173.805 175.800 0.082 0.000 1.102 148 F CA -2.427 55.635 58.000 0.104 0.000 1.196 148 F CB 0.411 39.406 39.000 -0.009 0.000 1.144 148 F HN 0.178 nan 8.300 nan 0.000 0.541 149 P HA 0.033 nan 4.420 nan 0.000 0.271 149 P C -1.125 175.969 177.300 -0.342 0.000 1.233 149 P CA -0.185 62.671 63.100 -0.406 0.000 0.789 149 P CB 0.433 31.862 31.700 -0.453 0.000 0.951 150 E N 0.288 120.367 120.200 -0.202 0.000 2.324 150 E HA 0.166 4.302 4.350 -0.357 0.000 0.271 150 E C 0.055 176.515 176.600 -0.234 0.000 1.028 150 E CA -0.427 55.868 56.400 -0.176 0.000 0.890 150 E CB 0.344 29.953 29.700 -0.151 0.000 1.004 150 E HN 0.344 nan 8.360 nan 0.000 0.431 151 I N 1.788 122.192 120.570 -0.278 0.000 2.365 151 I HA 0.115 4.071 4.170 -0.357 0.000 0.291 151 I C -0.085 175.836 176.117 -0.326 0.000 1.004 151 I CA -0.360 60.737 61.300 -0.338 0.000 1.311 151 I CB 1.117 38.885 38.000 -0.387 0.000 1.401 151 I HN 0.200 nan 8.210 nan 0.000 0.491 152 D N 6.094 126.443 120.400 -0.084 0.000 2.383 152 D HA 0.006 4.432 4.640 -0.357 0.000 0.245 152 D C 0.393 176.821 176.300 0.213 0.000 1.263 152 D CA 0.100 54.123 54.000 0.038 0.000 0.936 152 D CB 0.180 41.047 40.800 0.112 0.000 1.053 152 D HN 0.561 nan 8.370 nan 0.000 0.507 153 Y N 2.577 122.940 120.300 0.105 0.000 2.651 153 Y HA -0.096 4.240 4.550 -0.357 0.000 0.296 153 Y C 2.003 177.979 175.900 0.125 0.000 1.150 153 Y CA 0.621 58.798 58.100 0.129 0.000 1.348 153 Y CB -0.177 38.345 38.460 0.102 0.000 0.983 153 Y HN 0.396 nan 8.280 nan 0.000 0.555 154 K N -0.737 119.810 120.400 0.245 0.000 2.262 154 K HA -0.046 4.060 4.320 -0.357 0.000 0.200 154 K C 1.127 177.800 176.600 0.122 0.000 1.049 154 K CA 0.989 57.367 56.287 0.152 0.000 0.979 154 K CB 0.213 32.774 32.500 0.103 0.000 0.773 154 K HN 0.135 nan 8.250 nan 0.000 0.474 155 D N -0.024 120.464 120.400 0.146 0.000 2.269 155 D HA 0.021 4.447 4.640 -0.357 0.000 0.220 155 D C -0.108 176.167 176.300 -0.043 0.000 0.962 155 D CA 0.681 54.698 54.000 0.027 0.000 0.884 155 D CB 0.153 40.960 40.800 0.011 0.000 1.023 155 D HN -0.045 nan 8.370 nan 0.000 0.484 156 F N 2.221 122.240 119.950 0.115 0.000 2.404 156 F HA 0.217 4.527 4.527 -0.362 0.000 0.359 156 F C 0.665 176.610 175.800 0.242 0.000 1.134 156 F CA -0.462 57.632 58.000 0.157 0.000 1.160 156 F CB 0.594 39.661 39.000 0.112 0.000 1.186 156 F HN -0.519 nan 8.300 nan 0.000 0.526 157 K N 3.983 124.542 120.400 0.264 0.000 2.201 157 K HA 0.341 4.447 4.320 -0.357 0.000 0.278 157 K C -0.646 176.020 176.600 0.111 0.000 1.027 157 K CA -1.005 55.383 56.287 0.167 0.000 0.909 157 K CB 1.747 34.284 32.500 0.061 0.000 1.062 157 K HN 0.457 nan 8.250 nan 0.000 0.465 158 L N 4.128 125.323 121.223 -0.046 0.000 2.360 158 L HA 0.190 4.316 4.340 -0.357 0.000 0.276 158 L C -0.542 176.183 176.870 -0.243 0.000 1.121 158 L CA 0.099 54.667 54.840 -0.454 0.000 0.845 158 L CB 0.024 41.748 42.059 -0.558 0.000 1.143 158 L HN 0.471 nan 8.230 nan 0.000 0.452 159 L N 4.422 125.508 121.223 -0.229 0.000 2.395 159 L HA 0.283 4.409 4.340 -0.357 0.000 0.269 159 L C 1.514 178.324 176.870 -0.100 0.000 1.133 159 L CA 0.004 54.785 54.840 -0.099 0.000 0.812 159 L CB 0.967 43.006 42.059 -0.033 0.000 1.125 159 L HN 0.818 nan 8.230 nan 0.000 0.452 160 T N -2.290 112.236 114.554 -0.046 0.000 3.067 160 T HA 0.045 4.181 4.350 -0.357 0.000 0.257 160 T C 0.347 175.048 174.700 0.003 0.000 1.105 160 T CA 0.171 62.250 62.100 -0.036 0.000 1.104 160 T CB 0.112 68.963 68.868 -0.028 0.000 0.925 160 T HN 0.738 nan 8.240 nan 0.000 0.498 161 E N -1.050 119.174 120.200 0.040 0.000 2.388 161 E HA 0.446 4.582 4.350 -0.357 0.000 0.280 161 E C -2.310 174.400 176.600 0.184 0.000 1.019 161 E CA -1.013 55.440 56.400 0.088 0.000 0.806 161 E CB 1.787 31.520 29.700 0.056 0.000 1.246 161 E HN 0.222 nan 8.360 nan 0.000 0.443 162 Y N 2.043 122.366 120.300 0.039 0.000 2.436 162 Y HA 0.328 4.893 4.550 0.026 0.000 0.327 162 Y C -2.509 173.447 175.900 0.092 0.000 1.138 162 Y CA -1.657 56.483 58.100 0.066 0.000 1.042 162 Y CB 2.075 40.587 38.460 0.088 0.000 1.302 162 Y HN 0.340 nan 8.280 nan 0.000 0.439 163 P HA 0.140 nan 4.420 nan 0.000 0.257 163 P C 0.631 177.967 177.300 0.059 0.000 1.189 163 P CA 2.041 65.056 63.100 -0.141 0.000 0.780 163 P CB 0.198 31.708 31.700 -0.317 0.000 0.772 164 G N 1.996 110.863 108.800 0.112 0.000 2.175 164 G HA2 -0.187 3.559 3.960 -0.357 0.000 0.244 164 G HA3 -0.187 3.559 3.960 -0.357 0.000 0.244 164 G C -0.124 174.903 174.900 0.211 0.000 0.982 164 G CA -0.242 44.944 45.100 0.144 0.000 0.641 164 G HN 0.528 nan 8.290 nan 0.000 0.527 165 V N 2.520 122.594 119.914 0.268 0.000 2.334 165 V HA 0.455 4.361 4.120 -0.357 0.000 0.281 165 V C -1.549 174.673 176.094 0.213 0.000 1.016 165 V CA -1.609 60.851 62.300 0.267 0.000 0.832 165 V CB 1.443 33.497 31.823 0.384 0.000 0.999 165 V HN 0.161 nan 8.190 nan 0.000 0.439 166 P HA 0.130 nan 4.420 nan 0.000 0.265 166 P C 0.498 177.911 177.300 0.188 0.000 1.187 166 P CA 0.112 63.324 63.100 0.187 0.000 0.766 166 P CB 0.964 32.801 31.700 0.229 0.000 0.820 167 A N 2.330 125.217 122.820 0.111 0.000 2.014 167 A HA 0.044 4.150 4.320 -0.357 0.000 0.210 167 A C 0.617 178.218 177.584 0.028 0.000 1.188 167 A CA 0.536 52.617 52.037 0.074 0.000 0.731 167 A CB -0.403 18.627 19.000 0.050 0.000 0.858 167 A HN 0.478 nan 8.150 nan 0.000 0.464 168 D N -0.180 120.226 120.400 0.010 0.000 2.361 168 D HA 0.261 4.687 4.640 -0.357 0.000 0.239 168 D C 0.179 176.423 176.300 -0.093 0.000 1.200 168 D CA -0.064 53.915 54.000 -0.036 0.000 0.915 168 D CB 0.418 41.197 40.800 -0.036 0.000 1.170 168 D HN 0.248 nan 8.370 nan 0.000 0.444 169 I N 1.712 122.208 120.570 -0.124 0.000 2.618 169 I HA -0.069 3.887 4.170 -0.357 0.000 0.284 169 I C 0.884 176.832 176.117 -0.282 0.000 1.146 169 I CA -0.086 61.090 61.300 -0.207 0.000 1.425 169 I CB 0.240 38.145 38.000 -0.158 0.000 1.383 169 I HN -0.002 nan 8.210 nan 0.000 0.562 170 Q N 5.957 125.447 119.800 -0.516 0.000 2.193 170 Q HA 0.523 4.649 4.340 -0.357 0.000 0.246 170 Q C -0.668 174.938 176.000 -0.656 0.000 0.959 170 Q CA -0.551 54.872 55.803 -0.634 0.000 0.904 170 Q CB 2.380 30.481 28.738 -1.062 0.000 1.238 170 Q HN 0.568 nan 8.270 nan 0.000 0.469 171 E N 0.251 120.197 120.200 -0.424 0.000 2.356 171 E HA 0.454 4.590 4.350 -0.357 0.000 0.275 171 E C -1.719 174.832 176.600 -0.081 0.000 0.904 171 E CA -0.261 56.006 56.400 -0.222 0.000 0.757 171 E CB 2.048 31.682 29.700 -0.111 0.000 1.232 171 E HN 0.586 nan 8.360 nan 0.000 0.442 172 E N 3.055 123.267 120.200 0.020 0.000 2.422 172 E HA 0.105 4.241 4.350 -0.357 0.000 0.289 172 E C -1.326 175.309 176.600 0.058 0.000 0.985 172 E CA -0.424 56.025 56.400 0.081 0.000 0.812 172 E CB 0.824 30.641 29.700 0.194 0.000 1.226 172 E HN 0.612 nan 8.360 nan 0.000 0.419 173 D N 3.179 123.602 120.400 0.039 0.000 2.701 173 D HA -0.233 4.193 4.640 -0.357 0.000 0.235 173 D C 0.726 177.026 176.300 0.001 0.000 1.155 173 D CA 1.767 55.782 54.000 0.025 0.000 0.649 173 D CB -1.226 39.594 40.800 0.033 0.000 1.050 173 D HN 1.049 nan 8.370 nan 0.000 0.425 174 G N -0.965 107.830 108.800 -0.008 0.000 2.168 174 G HA2 -0.318 3.428 3.960 -0.357 0.000 0.263 174 G HA3 -0.318 3.428 3.960 -0.357 0.000 0.263 174 G C 0.318 175.167 174.900 -0.085 0.000 0.977 174 G CA 0.477 45.560 45.100 -0.028 0.000 0.659 174 G HN 0.494 nan 8.290 nan 0.000 0.533 175 I N 0.368 120.878 120.570 -0.100 0.000 2.460 175 I HA 0.426 4.382 4.170 -0.357 0.000 0.298 175 I C 0.492 176.606 176.117 -0.004 0.000 0.989 175 I CA -0.754 60.407 61.300 -0.231 0.000 1.173 175 I CB 1.538 39.449 38.000 -0.148 0.000 1.338 175 I HN 0.174 nan 8.210 nan 0.000 0.456 176 Q N 4.982 124.880 119.800 0.164 0.000 2.274 176 Q HA 0.594 4.720 4.340 -0.357 0.000 0.260 176 Q C -1.510 174.564 176.000 0.124 0.000 0.974 176 Q CA -0.577 55.272 55.803 0.077 0.000 0.876 176 Q CB 2.606 31.398 28.738 0.089 0.000 1.297 176 Q HN 0.566 nan 8.270 nan 0.000 0.446 177 Y N -1.534 118.685 120.300 -0.135 0.000 2.670 177 Y HA 0.657 4.990 4.550 -0.362 0.000 0.334 177 Y C -1.628 174.071 175.900 -0.334 0.000 1.185 177 Y CA -1.490 56.465 58.100 -0.241 0.000 1.053 177 Y CB 1.176 39.434 38.460 -0.337 0.000 1.298 177 Y HN 0.465 nan 8.280 nan 0.000 0.459 178 K N 0.796 121.084 120.400 -0.187 0.000 2.469 178 K HA 0.689 4.795 4.320 -0.357 0.000 0.254 178 K C -2.032 174.399 176.600 -0.281 0.000 0.939 178 K CA -0.705 55.415 56.287 -0.278 0.000 0.812 178 K CB 2.240 34.657 32.500 -0.139 0.000 1.301 178 K HN 0.442 nan 8.250 nan 0.000 0.433 179 F N 1.289 121.251 119.950 0.020 0.000 2.394 179 F HA 0.377 4.701 4.527 -0.338 0.000 0.340 179 F C 0.170 175.980 175.800 0.016 0.000 1.105 179 F CA -0.308 57.699 58.000 0.011 0.000 1.124 179 F CB 1.390 40.357 39.000 -0.055 0.000 1.145 179 F HN 0.515 nan 8.300 nan 0.000 0.505 180 E N 1.209 121.546 120.200 0.229 0.000 2.340 180 E HA 0.700 4.836 4.350 -0.357 0.000 0.273 180 E C -1.601 175.001 176.600 0.003 0.000 0.891 180 E CA -1.013 55.413 56.400 0.042 0.000 0.757 180 E CB 3.074 32.769 29.700 -0.009 0.000 1.231 180 E HN 0.269 nan 8.360 nan 0.000 0.439 181 V N 2.272 122.047 119.914 -0.231 0.000 2.531 181 V HA 0.421 4.327 4.120 -0.357 0.000 0.301 181 V C -1.348 174.526 176.094 -0.366 0.000 1.034 181 V CA -0.881 61.188 62.300 -0.385 0.000 0.865 181 V CB 0.695 32.104 31.823 -0.689 0.000 0.995 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 Y N 2.174 122.374 120.300 -0.166 0.000 2.509 182 Y HA 0.729 5.066 4.550 -0.355 0.000 0.341 182 Y C 0.118 176.048 175.900 0.051 0.000 1.038 182 Y CA -0.750 57.358 58.100 0.015 0.000 1.089 182 Y CB 2.021 40.572 38.460 0.152 0.000 1.241 182 Y HN 0.611 nan 8.280 nan 0.000 0.468 183 Q N 2.395 122.331 119.800 0.227 0.000 2.323 183 Q HA 0.383 4.509 4.340 -0.357 0.000 0.271 183 Q C -1.587 174.364 176.000 -0.081 0.000 1.048 183 Q CA -1.036 54.813 55.803 0.078 0.000 0.792 183 Q CB 1.862 30.617 28.738 0.029 0.000 1.280 183 Q HN 0.674 nan 8.270 nan 0.000 0.441 184 K N 2.247 122.480 120.400 -0.280 0.000 2.323 184 K HA 0.503 4.609 4.320 -0.357 0.000 0.259 184 K C -1.374 175.101 176.600 -0.207 0.000 0.947 184 K CA -0.428 55.565 56.287 -0.491 0.000 0.819 184 K CB 1.670 33.477 32.500 -1.154 0.000 1.109 184 K HN 0.538 nan 8.250 nan 0.000 0.429 185 S N 2.897 118.511 115.700 -0.145 0.000 2.437 185 S HA 0.440 4.696 4.470 -0.357 0.000 0.305 185 S C -0.484 174.077 174.600 -0.064 0.000 1.109 185 S CA -0.747 57.410 58.200 -0.071 0.000 1.099 185 S CB 1.235 64.410 63.200 -0.040 0.000 1.004 185 S HN 0.446 nan 8.310 nan 0.000 0.475 186 V N 0.000 119.889 119.914 -0.042 0.000 2.409 186 V HA 0.000 3.906 4.120 -0.357 0.000 0.244 186 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 186 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556