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 1axk_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDcAEYRSTN IYGYGLYEVS MKPAKNTGIV SSFFTYTGPA HGTQWDEIDI DATA SEQUENCE EFLGKDTTKV QFNYYTNGVG GHEKVISLGF DASKGFHTYA FDWQPGYIKW DATA SEQUENCE YVDGVLKHTA TANIPSTPGK IMMNLWNGTG VDDWLGSYNG ANPLYAEYDW DATA SEQUENCE VKYTSNASTD YWQNWTDGGG IVNAVNGSGG NYSVNWSNTG NFVVGKGWTT DATA SEQUENCE GSPFRTINYN AGVWAPNGNG YLTLYGWTRS PLIEYYVVDS WGTYRPTGTY DATA SEQUENCE KGTVKSDGGT YDIYTTTRYN APSIDGDRTT FTQYWSVRQS KRPTGSNATI DATA SEQUENCE TFSNHVNAWK SHGMNLGSNW AYQVMATEGY QSSGSSNVTV WGSVFWEPKS DATA SEQUENCE YFNPSTWEKA DGYSNGGVFN cTWRANNVNF TNDGKLKLGL TSS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.772 175.800 -0.046 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 D N 2.137 122.633 120.400 0.160 0.000 2.278 2 D HA 0.688 5.350 4.640 0.036 0.000 0.245 2 D C -0.528 175.808 176.300 0.059 0.000 1.052 2 D CA 0.000 54.040 54.000 0.065 0.000 0.834 2 D CB 1.965 42.802 40.800 0.060 0.000 1.194 2 D HN 0.687 nan 8.370 nan 0.000 0.481 3 c N 0.144 118.771 118.600 0.046 0.000 3.256 3 c HA 1.009 5.601 4.570 0.036 0.000 0.361 3 c C -0.753 173.557 174.090 0.366 0.000 1.665 3 c CA -0.844 55.570 56.329 0.142 0.000 1.445 3 c CB 0.891 43.430 42.510 0.049 0.000 2.144 3 c HN 0.635 nan 8.230 nan 0.000 0.448 4 A N 0.312 123.463 122.820 0.552 0.000 2.488 4 A HA 0.825 5.167 4.320 0.036 0.000 0.298 4 A C -1.147 176.597 177.584 0.267 0.000 1.044 4 A CA -0.038 52.241 52.037 0.402 0.000 0.693 4 A CB 1.308 20.427 19.000 0.198 0.000 1.272 4 A HN 1.074 nan 8.150 nan 0.000 0.402 5 E N 1.314 121.475 120.200 -0.064 0.000 2.278 5 E HA 0.532 4.904 4.350 0.036 0.000 0.272 5 E C -2.290 174.253 176.600 -0.095 0.000 0.890 5 E CA -0.453 55.750 56.400 -0.328 0.000 0.770 5 E CB 1.614 30.612 29.700 -1.169 0.000 1.212 5 E HN 0.616 nan 8.360 nan 0.000 0.415 6 Y N 4.250 124.444 120.300 -0.177 0.000 2.364 6 Y HA 0.522 5.094 4.550 0.036 0.000 0.340 6 Y C -0.961 174.986 175.900 0.079 0.000 0.975 6 Y CA -0.746 57.316 58.100 -0.063 0.000 1.089 6 Y CB 1.077 39.440 38.460 -0.162 0.000 1.192 6 Y HN 0.580 nan 8.280 nan 0.000 0.454 7 R N 2.280 122.815 120.500 0.058 0.000 2.698 7 R HA 0.679 5.041 4.340 0.036 0.000 0.275 7 R C -0.866 175.442 176.300 0.014 0.000 1.001 7 R CA -0.996 55.150 56.100 0.076 0.000 0.896 7 R CB 1.336 31.601 30.300 -0.058 0.000 1.218 7 R HN 0.643 nan 8.270 nan 0.000 0.462 8 S N -0.046 115.489 115.700 -0.274 0.000 2.593 8 S HA 0.035 4.527 4.470 0.036 0.000 0.269 8 S C 1.072 175.428 174.600 -0.406 0.000 1.334 8 S CA 0.065 57.810 58.200 -0.758 0.000 1.015 8 S CB 1.241 63.991 63.200 -0.749 0.000 0.912 8 S HN 0.756 nan 8.310 nan 0.000 0.541 9 T N -0.852 113.446 114.554 -0.426 0.000 3.035 9 T HA 0.121 4.492 4.350 0.036 0.000 0.259 9 T C 0.639 175.150 174.700 -0.316 0.000 1.078 9 T CA 0.086 62.016 62.100 -0.283 0.000 1.132 9 T CB -0.483 68.254 68.868 -0.218 0.000 0.900 9 T HN 0.538 nan 8.240 nan 0.000 0.480 10 N N 1.606 120.056 118.700 -0.417 0.000 2.476 10 N HA 0.544 5.305 4.740 0.036 0.000 0.276 10 N C -0.239 174.915 175.510 -0.593 0.000 1.204 10 N CA -0.658 52.075 53.050 -0.530 0.000 0.974 10 N CB 1.517 39.575 38.487 -0.714 0.000 1.204 10 N HN 0.476 nan 8.380 nan 0.000 0.543 11 I N -1.795 118.391 120.570 -0.641 0.000 2.707 11 I HA 0.544 4.736 4.170 0.036 0.000 0.309 11 I C -1.175 174.457 176.117 -0.809 0.000 1.001 11 I CA -0.732 60.278 61.300 -0.483 0.000 1.129 11 I CB 1.088 38.948 38.000 -0.233 0.000 1.308 11 I HN 0.302 nan 8.210 nan 0.000 0.466 12 Y N 1.791 122.005 120.300 -0.144 0.000 2.524 12 Y HA 0.713 5.285 4.550 0.036 0.000 0.347 12 Y C 0.640 176.526 175.900 -0.022 0.000 1.005 12 Y CA -0.590 57.355 58.100 -0.259 0.000 1.025 12 Y CB 2.182 40.285 38.460 -0.595 0.000 1.275 12 Y HN 0.824 nan 8.280 nan 0.000 0.460 13 G N 0.089 108.939 108.800 0.082 0.000 2.849 13 G HA2 0.273 4.255 3.960 0.036 0.000 0.174 13 G HA3 0.273 4.255 3.960 0.036 0.000 0.174 13 G C -1.229 173.715 174.900 0.074 0.000 1.370 13 G CA -0.584 44.495 45.100 -0.036 0.000 1.040 13 G HN 0.438 nan 8.290 nan 0.000 0.582 14 Y N 0.169 120.332 120.300 -0.229 0.000 2.683 14 Y HA 0.391 4.964 4.550 0.039 0.000 0.340 14 Y C 1.192 177.227 175.900 0.224 0.000 1.245 14 Y CA 1.168 59.104 58.100 -0.273 0.000 1.485 14 Y CB 0.387 38.609 38.460 -0.397 0.000 1.328 14 Y HN 0.944 nan 8.280 nan 0.000 0.603 15 G N 0.515 109.598 108.800 0.471 0.000 2.340 15 G HA2 0.230 4.212 3.960 0.036 0.000 0.282 15 G HA3 0.230 4.212 3.960 0.036 0.000 0.282 15 G C -2.433 172.690 174.900 0.371 0.000 1.312 15 G CA -1.202 44.066 45.100 0.280 0.000 0.942 15 G HN 0.564 nan 8.290 nan 0.000 0.495 16 L N 0.429 121.705 121.223 0.089 0.000 2.272 16 L HA 0.813 5.175 4.340 0.036 0.000 0.289 16 L C -1.248 175.657 176.870 0.059 0.000 1.032 16 L CA -1.105 53.819 54.840 0.139 0.000 0.810 16 L CB 0.630 42.692 42.059 0.005 0.000 1.205 16 L HN 0.485 nan 8.230 nan 0.000 0.422 17 Y N 3.592 123.938 120.300 0.077 0.000 2.328 17 Y HA 0.566 5.137 4.550 0.036 0.000 0.337 17 Y C 0.003 175.915 175.900 0.019 0.000 0.966 17 Y CA -0.641 57.502 58.100 0.072 0.000 1.136 17 Y CB 1.255 39.589 38.460 -0.210 0.000 1.170 17 Y HN 0.565 nan 8.280 nan 0.000 0.470 18 E N 1.862 122.189 120.200 0.212 0.000 2.256 18 E HA 0.726 5.098 4.350 0.036 0.000 0.267 18 E C -1.520 174.987 176.600 -0.156 0.000 0.892 18 E CA -1.143 55.327 56.400 0.118 0.000 0.775 18 E CB 3.277 33.201 29.700 0.373 0.000 1.207 18 E HN 0.351 nan 8.360 nan 0.000 0.420 19 V N 1.194 120.826 119.914 -0.471 0.000 2.932 19 V HA 0.468 4.609 4.120 0.036 0.000 0.307 19 V C -1.459 174.172 176.094 -0.771 0.000 1.147 19 V CA -0.413 61.455 62.300 -0.721 0.000 0.951 19 V CB 2.271 33.528 31.823 -0.943 0.000 1.031 19 V HN 0.628 nan 8.190 nan 0.000 0.426 20 S N 7.960 122.982 115.700 -1.130 0.000 2.448 20 S HA 0.812 5.303 4.470 0.036 0.000 0.320 20 S C -0.538 173.954 174.600 -0.181 0.000 1.071 20 S CA -0.563 57.181 58.200 -0.759 0.000 1.113 20 S CB 0.227 62.694 63.200 -1.223 0.000 0.972 20 S HN 0.976 nan 8.310 nan 0.000 0.465 21 M N 2.947 122.569 119.600 0.037 0.000 2.683 21 M HA 0.616 5.118 4.480 0.036 0.000 0.274 21 M C -1.568 174.502 176.300 -0.383 0.000 1.272 21 M CA -1.039 54.179 55.300 -0.137 0.000 0.833 21 M CB 1.993 34.386 32.600 -0.346 0.000 1.708 21 M HN 0.414 nan 8.290 nan 0.000 0.463 22 K N 2.301 122.233 120.400 -0.779 0.000 2.616 22 K HA 0.562 4.904 4.320 0.036 0.000 0.241 22 K C -2.888 173.318 176.600 -0.656 0.000 0.961 22 K CA -1.496 54.299 56.287 -0.819 0.000 0.942 22 K CB 1.950 33.687 32.500 -1.271 0.000 1.153 22 K HN 0.445 nan 8.250 nan 0.000 0.452 23 P HA 0.120 nan 4.420 nan 0.000 0.274 23 P C -0.653 176.463 177.300 -0.306 0.000 1.246 23 P CA -0.409 62.386 63.100 -0.508 0.000 0.795 23 P CB 1.154 32.443 31.700 -0.686 0.000 1.006 24 A N 1.811 124.514 122.820 -0.195 0.000 2.332 24 A HA 0.314 4.656 4.320 0.036 0.000 0.258 24 A C 0.232 177.733 177.584 -0.138 0.000 1.087 24 A CA -0.262 51.693 52.037 -0.135 0.000 0.802 24 A CB 0.000 18.937 19.000 -0.106 0.000 1.042 24 A HN 0.564 nan 8.150 nan 0.000 0.489 25 K N 1.010 121.346 120.400 -0.107 0.000 2.394 25 K HA 0.499 4.841 4.320 0.036 0.000 0.260 25 K C -1.275 175.273 176.600 -0.086 0.000 0.967 25 K CA -0.271 55.957 56.287 -0.099 0.000 0.855 25 K CB 0.588 33.040 32.500 -0.080 0.000 1.101 25 K HN 0.857 nan 8.250 nan 0.000 0.433 26 N N 1.072 119.712 118.700 -0.100 0.000 4.059 26 N HA -0.007 4.755 4.740 0.036 0.000 0.212 26 N C -1.680 173.772 175.510 -0.096 0.000 1.159 26 N CA -0.449 52.556 53.050 -0.074 0.000 0.967 26 N CB 1.782 40.249 38.487 -0.034 0.000 1.589 26 N HN 0.398 nan 8.380 nan 0.000 0.549 27 T N 0.851 115.360 114.554 -0.076 0.000 2.932 27 T HA 0.417 4.789 4.350 0.036 0.000 0.312 27 T C 1.317 175.972 174.700 -0.075 0.000 1.071 27 T CA 1.878 63.921 62.100 -0.095 0.000 1.128 27 T CB -0.208 68.612 68.868 -0.080 0.000 0.984 27 T HN 1.132 nan 8.240 nan 0.000 0.549 28 G N 2.928 111.632 108.800 -0.160 0.000 2.159 28 G HA2 -0.195 3.786 3.960 0.036 0.000 0.256 28 G HA3 -0.195 3.786 3.960 0.036 0.000 0.256 28 G C 0.204 174.870 174.900 -0.390 0.000 0.977 28 G CA 0.503 45.489 45.100 -0.189 0.000 0.652 28 G HN 1.255 nan 8.290 nan 0.000 0.531 29 I N -3.342 116.947 120.570 -0.468 0.000 3.206 29 I HA 0.934 5.126 4.170 0.036 0.000 0.313 29 I C -0.407 175.240 176.117 -0.783 0.000 1.103 29 I CA -1.729 59.172 61.300 -0.665 0.000 0.985 29 I CB 2.366 40.053 38.000 -0.522 0.000 1.240 29 I HN -0.030 nan 8.210 nan 0.000 0.464 30 V N 1.310 120.653 119.914 -0.950 0.000 2.808 30 V HA 0.485 4.627 4.120 0.036 0.000 0.308 30 V C -0.532 175.320 176.094 -0.404 0.000 1.099 30 V CA -0.328 61.501 62.300 -0.785 0.000 0.920 30 V CB 2.165 33.291 31.823 -1.162 0.000 1.014 30 V HN 0.871 nan 8.190 nan 0.000 0.425 31 S N 2.684 118.334 115.700 -0.082 0.000 2.473 31 S HA 0.872 5.364 4.470 0.036 0.000 0.307 31 S C -0.281 174.547 174.600 0.380 0.000 1.094 31 S CA -0.570 57.723 58.200 0.156 0.000 1.070 31 S CB 1.773 65.019 63.200 0.077 0.000 1.019 31 S HN 1.048 nan 8.310 nan 0.000 0.480 32 S N 1.810 117.851 115.700 0.569 0.000 2.705 32 S HA 0.863 5.354 4.470 0.036 0.000 0.280 32 S C -1.514 173.608 174.600 0.870 0.000 1.174 32 S CA -0.859 57.747 58.200 0.677 0.000 0.823 32 S CB 1.451 65.019 63.200 0.613 0.000 1.162 32 S HN 0.604 nan 8.310 nan 0.000 0.487 33 F N 1.797 122.181 119.950 0.723 0.000 2.573 33 F HA 0.794 5.343 4.527 0.036 0.000 0.316 33 F C -1.776 174.487 175.800 0.772 0.000 1.148 33 F CA -1.053 57.334 58.000 0.646 0.000 0.940 33 F CB 1.422 40.781 39.000 0.599 0.000 1.214 33 F HN 0.875 nan 8.300 nan 0.000 0.448 34 F N 1.461 121.265 119.950 -0.243 0.000 2.773 34 F HA 0.728 5.276 4.527 0.036 0.000 0.314 34 F C -1.347 174.403 175.800 -0.084 0.000 1.160 34 F CA -0.873 57.132 58.000 0.007 0.000 0.920 34 F CB 0.772 39.897 39.000 0.208 0.000 1.323 34 F HN 0.483 nan 8.300 nan 0.000 0.457 35 T N -0.599 114.034 114.554 0.131 0.000 2.925 35 T HA 0.719 5.091 4.350 0.036 0.000 0.285 35 T C -1.669 173.195 174.700 0.273 0.000 1.021 35 T CA -0.681 61.425 62.100 0.011 0.000 1.042 35 T CB 2.105 70.877 68.868 -0.160 0.000 1.037 35 T HN 1.070 nan 8.240 nan 0.000 0.481 36 Y N 0.102 120.458 120.300 0.094 0.000 2.519 36 Y HA 0.568 5.140 4.550 0.036 0.000 0.336 36 Y C -0.885 175.105 175.900 0.150 0.000 1.089 36 Y CA -0.469 57.755 58.100 0.207 0.000 1.025 36 Y CB 2.240 40.896 38.460 0.326 0.000 1.318 36 Y HN 1.094 nan 8.280 nan 0.000 0.452 37 T N 3.215 117.330 114.554 -0.732 0.000 2.889 37 T HA 0.839 5.211 4.350 0.036 0.000 0.315 37 T C -0.969 173.173 174.700 -0.930 0.000 1.291 37 T CA 0.121 61.881 62.100 -0.568 0.000 1.028 37 T CB 1.423 70.222 68.868 -0.116 0.000 1.235 37 T HN 1.358 nan 8.240 nan 0.000 0.491 38 G N 2.406 110.851 108.800 -0.591 0.000 2.548 38 G HA2 0.547 4.529 3.960 0.036 0.000 0.301 38 G HA3 0.547 4.529 3.960 0.036 0.000 0.301 38 G C -2.549 172.231 174.900 -0.200 0.000 1.349 38 G CA -0.785 44.092 45.100 -0.371 0.000 0.792 38 G HN 0.449 nan 8.290 nan 0.000 0.481 39 P HA -0.045 nan 4.420 nan 0.000 0.216 39 P C 2.024 179.273 177.300 -0.085 0.000 1.150 39 P CA 2.254 65.316 63.100 -0.064 0.000 0.843 39 P CB 0.151 31.832 31.700 -0.032 0.000 0.787 40 A N -0.858 121.859 122.820 -0.171 0.000 2.125 40 A HA -0.181 4.161 4.320 0.036 0.000 0.219 40 A C 1.242 178.832 177.584 0.010 0.000 1.156 40 A CA 1.392 53.349 52.037 -0.134 0.000 0.671 40 A CB -1.241 17.640 19.000 -0.198 0.000 0.794 40 A HN 0.268 nan 8.150 nan 0.000 0.459 41 H N -1.551 117.511 119.070 -0.013 0.000 2.505 41 H HA 0.356 4.933 4.556 0.036 0.000 0.286 41 H C 1.509 176.820 175.328 -0.028 0.000 1.072 41 H CA -0.188 55.846 56.048 -0.024 0.000 1.141 41 H CB -0.297 29.451 29.762 -0.024 0.000 1.550 41 H HN 0.536 nan 8.280 nan 0.000 0.547 42 G N 1.354 110.191 108.800 0.061 0.000 2.159 42 G HA2 -0.313 3.669 3.960 0.036 0.000 0.256 42 G HA3 -0.313 3.669 3.960 0.036 0.000 0.256 42 G C 0.724 175.639 174.900 0.025 0.000 0.977 42 G CA 0.793 45.913 45.100 0.033 0.000 0.652 42 G HN 0.707 nan 8.290 nan 0.000 0.531 43 T N -2.578 111.987 114.554 0.018 0.000 2.883 43 T HA 0.693 5.065 4.350 0.036 0.000 0.284 43 T C 0.338 175.051 174.700 0.023 0.000 1.041 43 T CA 0.229 62.340 62.100 0.018 0.000 1.007 43 T CB 1.622 70.499 68.868 0.014 0.000 1.220 43 T HN 0.915 nan 8.240 nan 0.000 0.552 44 Q N 0.083 119.910 119.800 0.046 0.000 2.417 44 Q HA 0.188 4.550 4.340 0.036 0.000 0.241 44 Q C -0.885 175.181 176.000 0.110 0.000 1.008 44 Q CA -0.934 54.919 55.803 0.083 0.000 0.901 44 Q CB 0.443 29.232 28.738 0.084 0.000 1.259 44 Q HN 0.743 nan 8.270 nan 0.000 0.489 45 W N 3.485 124.742 121.300 -0.071 0.000 2.581 45 W HA 0.242 4.924 4.660 0.037 0.000 0.359 45 W C -1.561 174.924 176.519 -0.057 0.000 1.167 45 W CA -0.675 56.595 57.345 -0.125 0.000 1.517 45 W CB -0.179 29.249 29.460 -0.053 0.000 1.519 45 W HN 0.619 nan 8.180 nan 0.000 0.431 46 D N 4.308 124.806 120.400 0.162 0.000 2.408 46 D HA 0.233 4.895 4.640 0.036 0.000 0.243 46 D C -0.870 175.468 176.300 0.064 0.000 1.075 46 D CA -0.124 53.911 54.000 0.060 0.000 0.832 46 D CB 1.442 42.264 40.800 0.036 0.000 1.162 46 D HN 0.482 nan 8.370 nan 0.000 0.515 47 E N 2.495 122.761 120.200 0.109 0.000 2.343 47 E HA 0.519 4.891 4.350 0.036 0.000 0.278 47 E C -1.441 175.220 176.600 0.102 0.000 0.910 47 E CA -0.655 55.883 56.400 0.230 0.000 0.757 47 E CB 1.566 31.646 29.700 0.633 0.000 1.218 47 E HN 0.309 nan 8.360 nan 0.000 0.435 48 I N 3.359 123.903 120.570 -0.043 0.000 2.466 48 I HA 0.353 4.545 4.170 0.036 0.000 0.289 48 I C -0.864 175.239 176.117 -0.023 0.000 1.026 48 I CA -0.862 60.291 61.300 -0.245 0.000 1.078 48 I CB 1.738 39.150 38.000 -0.980 0.000 1.249 48 I HN 0.417 nan 8.210 nan 0.000 0.429 49 D N 7.163 127.704 120.400 0.235 0.000 2.252 49 D HA 0.589 5.251 4.640 0.036 0.000 0.245 49 D C -0.473 176.186 176.300 0.599 0.000 1.009 49 D CA -0.233 54.023 54.000 0.427 0.000 0.870 49 D CB 3.098 44.117 40.800 0.365 0.000 1.251 49 D HN 0.288 nan 8.370 nan 0.000 0.460 50 I N 1.546 122.514 120.570 0.663 0.000 2.439 50 I HA 0.188 4.379 4.170 0.036 0.000 0.283 50 I C -0.339 175.950 176.117 0.288 0.000 1.023 50 I CA -0.403 61.247 61.300 0.584 0.000 1.100 50 I CB 1.437 39.914 38.000 0.796 0.000 1.238 50 I HN 0.061 nan 8.210 nan 0.000 0.445 51 E N 5.803 125.992 120.200 -0.019 0.000 2.234 51 E HA 0.499 4.871 4.350 0.036 0.000 0.266 51 E C -1.505 174.846 176.600 -0.415 0.000 0.877 51 E CA -0.675 55.691 56.400 -0.057 0.000 0.758 51 E CB 2.583 32.344 29.700 0.101 0.000 1.170 51 E HN 0.280 nan 8.360 nan 0.000 0.415 52 F N 2.506 122.401 119.950 -0.091 0.000 2.375 52 F HA 0.266 4.815 4.527 0.036 0.000 0.361 52 F C -0.441 175.201 175.800 -0.263 0.000 1.117 52 F CA -0.961 56.926 58.000 -0.188 0.000 1.037 52 F CB 0.680 39.565 39.000 -0.192 0.000 1.192 52 F HN 0.211 nan 8.300 nan 0.000 0.452 53 L N 3.575 124.683 121.223 -0.192 0.000 2.342 53 L HA 0.273 4.634 4.340 0.036 0.000 0.285 53 L C 1.571 178.291 176.870 -0.251 0.000 1.095 53 L CA 0.163 54.795 54.840 -0.348 0.000 0.843 53 L CB 0.427 42.245 42.059 -0.402 0.000 1.201 53 L HN 0.837 nan 8.230 nan 0.000 0.445 54 G N 3.383 112.019 108.800 -0.275 0.000 2.462 54 G HA2 -0.291 3.691 3.960 0.036 0.000 0.220 54 G HA3 -0.291 3.691 3.960 0.036 0.000 0.220 54 G C 1.457 176.253 174.900 -0.174 0.000 1.121 54 G CA 0.921 45.899 45.100 -0.203 0.000 0.758 54 G HN 0.809 nan 8.290 nan 0.000 0.559 55 K N -0.396 119.882 120.400 -0.203 0.000 2.211 55 K HA -0.104 4.238 4.320 0.036 0.000 0.204 55 K C 0.216 176.740 176.600 -0.127 0.000 1.047 55 K CA 1.517 57.709 56.287 -0.158 0.000 0.935 55 K CB 0.148 32.546 32.500 -0.170 0.000 0.728 55 K HN 0.230 nan 8.250 nan 0.000 0.452 56 D N 0.411 120.733 120.400 -0.130 0.000 2.351 56 D HA 0.013 4.674 4.640 0.036 0.000 0.235 56 D C -0.298 175.945 176.300 -0.096 0.000 1.331 56 D CA -0.442 53.494 54.000 -0.106 0.000 0.959 56 D CB 1.118 41.855 40.800 -0.105 0.000 1.432 56 D HN 0.175 nan 8.370 nan 0.000 0.544 57 T N -0.627 113.882 114.554 -0.076 0.000 3.284 57 T HA 0.002 4.374 4.350 0.036 0.000 0.252 57 T C 1.366 176.031 174.700 -0.059 0.000 1.144 57 T CA 0.786 62.860 62.100 -0.043 0.000 1.021 57 T CB -0.383 68.446 68.868 -0.065 0.000 0.984 57 T HN 0.330 nan 8.240 nan 0.000 0.545 58 T N -1.864 112.632 114.554 -0.097 0.000 3.086 58 T HA 0.341 4.713 4.350 0.036 0.000 0.250 58 T C 0.335 174.916 174.700 -0.198 0.000 1.074 58 T CA -0.467 61.541 62.100 -0.155 0.000 0.988 58 T CB -0.061 68.733 68.868 -0.124 0.000 0.988 58 T HN 0.358 nan 8.240 nan 0.000 0.530 59 K N 0.187 120.492 120.400 -0.157 0.000 2.395 59 K HA 0.749 5.091 4.320 0.036 0.000 0.247 59 K C -1.701 174.764 176.600 -0.224 0.000 0.973 59 K CA -0.987 55.178 56.287 -0.203 0.000 0.828 59 K CB 3.054 35.436 32.500 -0.198 0.000 1.272 59 K HN 0.011 nan 8.250 nan 0.000 0.439 60 V N 1.397 121.078 119.914 -0.389 0.000 2.735 60 V HA 0.326 4.468 4.120 0.036 0.000 0.310 60 V C -1.448 174.175 176.094 -0.785 0.000 1.061 60 V CA -0.493 61.404 62.300 -0.673 0.000 0.913 60 V CB 1.939 33.332 31.823 -0.717 0.000 1.005 60 V HN 0.784 nan 8.190 nan 0.000 0.428 61 Q N 4.111 123.476 119.800 -0.725 0.000 2.333 61 Q HA 0.542 4.903 4.340 0.036 0.000 0.267 61 Q C -2.019 173.679 176.000 -0.503 0.000 1.012 61 Q CA -0.565 54.894 55.803 -0.574 0.000 0.824 61 Q CB 1.641 30.250 28.738 -0.215 0.000 1.290 61 Q HN 0.649 nan 8.270 nan 0.000 0.449 62 F N 2.456 122.158 119.950 -0.413 0.000 2.450 62 F HA 0.600 5.149 4.527 0.037 0.000 0.332 62 F C 0.462 176.021 175.800 -0.403 0.000 1.093 62 F CA -0.874 56.758 58.000 -0.613 0.000 1.003 62 F CB 1.559 39.668 39.000 -1.484 0.000 1.151 62 F HN 0.581 nan 8.300 nan 0.000 0.474 63 N N 0.685 119.436 118.700 0.085 0.000 3.179 63 N HA 0.562 5.324 4.740 0.036 0.000 0.250 63 N C -2.011 173.728 175.510 0.382 0.000 1.507 63 N CA -0.705 52.404 53.050 0.099 0.000 0.883 63 N CB 1.888 40.360 38.487 -0.026 0.000 1.435 63 N HN 0.506 nan 8.380 nan 0.000 0.532 64 Y N -2.010 118.318 120.300 0.045 0.000 2.638 64 Y HA 0.600 5.172 4.550 0.037 0.000 0.334 64 Y C -2.169 173.648 175.900 -0.139 0.000 1.182 64 Y CA -1.076 57.037 58.100 0.021 0.000 1.102 64 Y CB 0.381 38.824 38.460 -0.029 0.000 1.343 64 Y HN 0.377 nan 8.280 nan 0.000 0.463 65 Y N 0.581 120.873 120.300 -0.013 0.000 2.409 65 Y HA 0.739 5.311 4.550 0.036 0.000 0.343 65 Y C -0.440 175.361 175.900 -0.166 0.000 0.973 65 Y CA -0.962 56.968 58.100 -0.283 0.000 1.064 65 Y CB 2.812 40.753 38.460 -0.865 0.000 1.207 65 Y HN 0.736 nan 8.280 nan 0.000 0.452 66 T N 2.895 117.455 114.554 0.010 0.000 2.840 66 T HA 0.201 4.573 4.350 0.036 0.000 0.287 66 T C -0.141 174.563 174.700 0.007 0.000 0.991 66 T CA -0.927 61.203 62.100 0.050 0.000 0.964 66 T CB 0.623 69.568 68.868 0.128 0.000 0.954 66 T HN 0.683 nan 8.240 nan 0.000 0.438 67 N N 2.072 120.788 118.700 0.026 0.000 2.725 67 N HA -0.233 4.529 4.740 0.036 0.000 0.249 67 N C 1.086 176.607 175.510 0.018 0.000 1.103 67 N CA 2.056 55.136 53.050 0.051 0.000 0.707 67 N CB -1.218 37.303 38.487 0.056 0.000 1.043 67 N HN 1.336 nan 8.380 nan 0.000 0.553 68 G N -2.929 105.798 108.800 -0.121 0.000 2.179 68 G HA2 -0.268 3.713 3.960 0.036 0.000 0.260 68 G HA3 -0.268 3.713 3.960 0.036 0.000 0.260 68 G C -0.034 174.705 174.900 -0.269 0.000 0.977 68 G CA 0.318 45.265 45.100 -0.254 0.000 0.641 68 G HN 0.843 nan 8.290 nan 0.000 0.533 69 V N 1.183 120.986 119.914 -0.184 0.000 2.333 69 V HA 0.711 4.852 4.120 0.036 0.000 0.274 69 V C 1.211 177.096 176.094 -0.348 0.000 1.028 69 V CA 0.218 62.409 62.300 -0.183 0.000 0.851 69 V CB 0.886 32.647 31.823 -0.103 0.000 1.000 69 V HN 0.576 nan 8.190 nan 0.000 0.456 70 G N 2.886 111.328 108.800 -0.597 0.000 3.022 70 G HA2 0.563 4.545 3.960 0.036 0.000 0.157 70 G HA3 0.563 4.545 3.960 0.036 0.000 0.157 70 G C 0.900 175.140 174.900 -1.099 0.000 1.468 70 G CA -0.004 44.389 45.100 -1.179 0.000 1.058 70 G HN 1.640 nan 8.290 nan 0.000 0.581 71 G N -1.734 106.527 108.800 -0.898 0.000 2.132 71 G HA2 -0.209 3.772 3.960 0.036 0.000 0.234 71 G HA3 -0.209 3.772 3.960 0.036 0.000 0.234 71 G C 0.365 174.798 174.900 -0.779 0.000 0.989 71 G CA 0.903 45.571 45.100 -0.721 0.000 0.676 71 G HN 0.880 nan 8.290 nan 0.000 0.522 72 H N 0.060 118.812 119.070 -0.529 0.000 2.487 72 H HA 0.420 4.998 4.556 0.037 0.000 0.290 72 H C 0.567 175.713 175.328 -0.302 0.000 1.081 72 H CA -0.204 55.581 56.048 -0.440 0.000 1.116 72 H CB 0.415 29.674 29.762 -0.838 0.000 1.560 72 H HN 0.421 nan 8.280 nan 0.000 0.548 73 E N 1.854 121.902 120.200 -0.253 0.000 2.465 73 E HA 0.063 4.434 4.350 0.036 0.000 0.260 73 E C 0.114 176.571 176.600 -0.238 0.000 0.980 73 E CA 0.297 56.556 56.400 -0.234 0.000 0.927 73 E CB 0.445 29.996 29.700 -0.247 0.000 0.934 73 E HN 0.119 nan 8.360 nan 0.000 0.459 74 K N 2.274 122.479 120.400 -0.326 0.000 2.545 74 K HA 0.348 4.689 4.320 0.036 0.000 0.252 74 K C -1.713 174.598 176.600 -0.483 0.000 0.948 74 K CA -0.659 55.362 56.287 -0.444 0.000 0.827 74 K CB 1.131 33.140 32.500 -0.818 0.000 1.128 74 K HN 0.287 nan 8.250 nan 0.000 0.429 75 V N 6.229 125.919 119.914 -0.373 0.000 2.439 75 V HA 0.508 4.650 4.120 0.036 0.000 0.282 75 V C 0.016 175.892 176.094 -0.364 0.000 1.039 75 V CA -0.701 61.374 62.300 -0.375 0.000 0.913 75 V CB 0.740 32.421 31.823 -0.238 0.000 0.983 75 V HN 0.772 nan 8.190 nan 0.000 0.460 76 I N 2.017 122.327 120.570 -0.433 0.000 2.608 76 I HA 0.676 4.868 4.170 0.036 0.000 0.295 76 I C -0.002 175.969 176.117 -0.243 0.000 1.049 76 I CA -0.110 61.017 61.300 -0.288 0.000 1.063 76 I CB 2.369 40.241 38.000 -0.212 0.000 1.248 76 I HN 0.376 nan 8.210 nan 0.000 0.424 77 S N 5.748 121.346 115.700 -0.169 0.000 2.505 77 S HA 0.390 4.882 4.470 0.036 0.000 0.276 77 S C 1.039 175.528 174.600 -0.185 0.000 1.274 77 S CA -0.567 57.534 58.200 -0.166 0.000 1.053 77 S CB 0.950 64.080 63.200 -0.117 0.000 0.919 77 S HN 0.667 nan 8.310 nan 0.000 0.490 78 L N 2.504 123.543 121.223 -0.307 0.000 2.162 78 L HA 0.171 4.533 4.340 0.036 0.000 0.205 78 L C 1.975 178.550 176.870 -0.491 0.000 1.086 78 L CA 0.740 55.260 54.840 -0.534 0.000 0.778 78 L CB -0.544 40.874 42.059 -1.068 0.000 0.928 78 L HN 0.981 nan 8.230 nan 0.000 0.446 79 G N 0.021 108.628 108.800 -0.323 0.000 2.157 79 G HA2 -0.274 3.707 3.960 0.036 0.000 0.239 79 G HA3 -0.274 3.707 3.960 0.036 0.000 0.239 79 G C 0.064 175.009 174.900 0.075 0.000 0.982 79 G CA 0.150 45.214 45.100 -0.060 0.000 0.650 79 G HN 0.351 nan 8.290 nan 0.000 0.527 80 F N -2.036 117.905 119.950 -0.015 0.000 2.773 80 F HA 0.698 5.246 4.527 0.036 0.000 0.314 80 F C -1.051 174.730 175.800 -0.031 0.000 1.160 80 F CA -1.743 56.248 58.000 -0.016 0.000 0.920 80 F CB 0.704 39.693 39.000 -0.019 0.000 1.323 80 F HN -0.053 nan 8.300 nan 0.000 0.457 81 D N 1.297 121.836 120.400 0.232 0.000 2.380 81 D HA 0.434 5.096 4.640 0.036 0.000 0.230 81 D C 0.972 177.407 176.300 0.226 0.000 1.154 81 D CA 0.286 54.355 54.000 0.113 0.000 0.859 81 D CB 1.813 42.654 40.800 0.068 0.000 1.045 81 D HN 0.849 nan 8.370 nan 0.000 0.495 82 A N 3.089 125.993 122.820 0.140 0.000 2.024 82 A HA -0.177 4.164 4.320 0.036 0.000 0.220 82 A C 2.032 179.601 177.584 -0.026 0.000 1.164 82 A CA 1.784 53.921 52.037 0.167 0.000 0.643 82 A CB -0.387 18.624 19.000 0.018 0.000 0.806 82 A HN 0.599 nan 8.150 nan 0.000 0.451 83 S N -1.050 114.602 115.700 -0.079 0.000 2.555 83 S HA 0.001 4.492 4.470 0.036 0.000 0.230 83 S C 1.292 175.833 174.600 -0.099 0.000 0.978 83 S CA 0.814 58.929 58.200 -0.140 0.000 0.934 83 S CB -0.043 63.087 63.200 -0.116 0.000 0.766 83 S HN 0.397 nan 8.310 nan 0.000 0.533 84 K N 1.348 121.740 120.400 -0.014 0.000 2.404 84 K HA 0.407 4.749 4.320 0.036 0.000 0.194 84 K C 0.866 177.455 176.600 -0.018 0.000 1.023 84 K CA 0.456 56.741 56.287 -0.003 0.000 1.094 84 K CB 0.354 32.883 32.500 0.048 0.000 0.841 84 K HN 0.521 nan 8.250 nan 0.000 0.523 85 G N 0.123 108.889 108.800 -0.056 0.000 2.489 85 G HA2 0.377 4.359 3.960 0.036 0.000 0.291 85 G HA3 0.377 4.359 3.960 0.036 0.000 0.291 85 G C -1.632 173.142 174.900 -0.209 0.000 1.487 85 G CA -0.994 44.045 45.100 -0.103 0.000 0.795 85 G HN -0.078 nan 8.290 nan 0.000 0.513 86 F N 1.680 121.518 119.950 -0.186 0.000 2.456 86 F HA 0.504 5.052 4.527 0.036 0.000 0.358 86 F C 1.107 176.652 175.800 -0.424 0.000 1.095 86 F CA 0.413 58.294 58.000 -0.198 0.000 1.216 86 F CB 0.962 39.858 39.000 -0.174 0.000 1.125 86 F HN 0.236 nan 8.300 nan 0.000 0.549 87 H N 0.438 119.495 119.070 -0.022 0.000 2.980 87 H HA 0.325 4.902 4.556 0.036 0.000 0.367 87 H C -0.920 174.185 175.328 -0.372 0.000 1.206 87 H CA -0.870 55.040 56.048 -0.230 0.000 1.126 87 H CB 2.212 31.782 29.762 -0.319 0.000 1.838 87 H HN 0.338 nan 8.280 nan 0.000 0.552 88 T N 2.826 117.203 114.554 -0.294 0.000 2.743 88 T HA 0.353 4.725 4.350 0.036 0.000 0.292 88 T C -0.563 173.936 174.700 -0.335 0.000 0.972 88 T CA -0.455 61.495 62.100 -0.250 0.000 0.967 88 T CB -0.226 68.648 68.868 0.009 0.000 0.926 88 T HN 0.222 nan 8.240 nan 0.000 0.459 89 Y N 1.310 121.714 120.300 0.173 0.000 2.487 89 Y HA 0.742 5.314 4.550 0.036 0.000 0.337 89 Y C 0.347 176.402 175.900 0.259 0.000 1.076 89 Y CA -1.023 57.276 58.100 0.331 0.000 1.115 89 Y CB 1.691 40.434 38.460 0.471 0.000 1.235 89 Y HN 0.803 nan 8.280 nan 0.000 0.468 90 A N 2.029 125.164 122.820 0.524 0.000 2.610 90 A HA 0.846 5.188 4.320 0.036 0.000 0.291 90 A C -2.061 175.827 177.584 0.508 0.000 1.086 90 A CA -0.785 51.483 52.037 0.385 0.000 0.677 90 A CB 1.036 20.206 19.000 0.283 0.000 1.278 90 A HN 0.699 nan 8.150 nan 0.000 0.414 91 F N -0.294 119.899 119.950 0.405 0.000 2.581 91 F HA 0.717 5.265 4.527 0.035 0.000 0.311 91 F C -0.925 175.047 175.800 0.288 0.000 1.113 91 F CA -1.122 56.941 58.000 0.103 0.000 0.935 91 F CB 1.568 40.291 39.000 -0.462 0.000 1.232 91 F HN 0.413 nan 8.300 nan 0.000 0.445 92 D N 2.870 123.552 120.400 0.469 0.000 2.317 92 D HA 0.161 4.823 4.640 0.036 0.000 0.234 92 D C -1.630 174.947 176.300 0.461 0.000 1.112 92 D CA -0.032 54.252 54.000 0.472 0.000 0.840 92 D CB 0.773 41.856 40.800 0.471 0.000 1.078 92 D HN 0.652 nan 8.370 nan 0.000 0.486 93 W N 5.745 127.250 121.300 0.342 0.000 2.349 93 W HA 0.400 5.082 4.660 0.037 0.000 0.309 93 W C -1.216 175.381 176.519 0.129 0.000 1.083 93 W CA -0.598 56.864 57.345 0.195 0.000 1.224 93 W CB 0.626 30.285 29.460 0.332 0.000 1.256 93 W HN 0.252 nan 8.180 nan 0.000 0.461 94 Q N 5.918 125.577 119.800 -0.235 0.000 2.587 94 Q HA 0.341 4.703 4.340 0.036 0.000 0.293 94 Q C -1.912 173.617 176.000 -0.786 0.000 1.083 94 Q CA -1.938 53.428 55.803 -0.730 0.000 0.792 94 Q CB 1.168 29.330 28.738 -0.959 0.000 1.484 94 Q HN 0.167 nan 8.270 nan 0.000 0.446 95 P HA -0.103 nan 4.420 nan 0.000 0.218 95 P C 0.773 177.915 177.300 -0.263 0.000 1.148 95 P CA 1.639 64.387 63.100 -0.587 0.000 0.822 95 P CB 0.190 31.546 31.700 -0.574 0.000 0.784 96 G N -3.074 105.545 108.800 -0.301 0.000 3.159 96 G HA2 0.301 4.283 3.960 0.036 0.000 0.232 96 G HA3 0.301 4.283 3.960 0.036 0.000 0.232 96 G C -0.280 174.644 174.900 0.040 0.000 1.116 96 G CA 0.062 45.118 45.100 -0.073 0.000 0.767 96 G HN 0.322 nan 8.290 nan 0.000 0.547 97 Y N -2.210 118.068 120.300 -0.036 0.000 2.779 97 Y HA 0.703 5.275 4.550 0.036 0.000 0.340 97 Y C -1.717 174.147 175.900 -0.059 0.000 1.252 97 Y CA -2.434 55.632 58.100 -0.057 0.000 1.072 97 Y CB 0.829 39.259 38.460 -0.050 0.000 1.343 97 Y HN -0.128 nan 8.280 nan 0.000 0.450 98 I N 1.887 122.490 120.570 0.056 0.000 2.533 98 I HA 0.468 4.660 4.170 0.036 0.000 0.290 98 I C -1.124 174.892 176.117 -0.167 0.000 1.056 98 I CA -0.875 60.296 61.300 -0.216 0.000 1.057 98 I CB 2.326 39.812 38.000 -0.858 0.000 1.240 98 I HN 0.522 nan 8.210 nan 0.000 0.423 99 K N 5.773 126.130 120.400 -0.073 0.000 2.345 99 K HA 0.492 4.834 4.320 0.036 0.000 0.255 99 K C -1.567 174.951 176.600 -0.136 0.000 0.934 99 K CA -0.682 55.568 56.287 -0.062 0.000 0.801 99 K CB 2.209 34.714 32.500 0.008 0.000 1.137 99 K HN 0.434 nan 8.250 nan 0.000 0.424 100 W N 2.578 123.724 121.300 -0.256 0.000 2.627 100 W HA 0.363 5.045 4.660 0.037 0.000 0.339 100 W C -0.505 175.792 176.519 -0.369 0.000 1.058 100 W CA -0.590 56.583 57.345 -0.286 0.000 1.223 100 W CB 1.323 30.191 29.460 -0.987 0.000 1.389 100 W HN 0.486 nan 8.180 nan 0.000 0.541 101 Y N 0.057 120.554 120.300 0.329 0.000 2.545 101 Y HA 0.501 5.072 4.550 0.034 0.000 0.348 101 Y C -0.203 175.929 175.900 0.388 0.000 1.002 101 Y CA -1.172 57.118 58.100 0.318 0.000 1.039 101 Y CB 1.795 40.399 38.460 0.240 0.000 1.271 101 Y HN -0.076 nan 8.280 nan 0.000 0.467 102 V N 2.241 122.454 119.914 0.498 0.000 2.443 102 V HA 0.263 4.404 4.120 0.036 0.000 0.293 102 V C -0.794 175.463 176.094 0.272 0.000 1.021 102 V CA -1.143 61.395 62.300 0.398 0.000 0.848 102 V CB 1.318 33.425 31.823 0.475 0.000 0.998 102 V HN 0.916 nan 8.190 nan 0.000 0.424 103 D N 4.318 124.801 120.400 0.139 0.000 2.751 103 D HA -0.196 4.465 4.640 0.036 0.000 0.233 103 D C 1.361 177.756 176.300 0.157 0.000 1.149 103 D CA 1.932 56.004 54.000 0.120 0.000 0.682 103 D CB -1.013 39.869 40.800 0.136 0.000 1.068 103 D HN 1.438 nan 8.370 nan 0.000 0.429 104 G N -2.420 106.494 108.800 0.191 0.000 2.205 104 G HA2 -0.323 3.659 3.960 0.036 0.000 0.261 104 G HA3 -0.323 3.659 3.960 0.036 0.000 0.261 104 G C 0.402 175.476 174.900 0.291 0.000 0.980 104 G CA 0.288 45.490 45.100 0.170 0.000 0.632 104 G HN 0.622 nan 8.290 nan 0.000 0.533 105 V N 1.784 121.903 119.914 0.340 0.000 2.439 105 V HA 0.617 4.759 4.120 0.036 0.000 0.282 105 V C 0.811 177.136 176.094 0.385 0.000 1.039 105 V CA -0.677 61.827 62.300 0.340 0.000 0.913 105 V CB 1.638 33.605 31.823 0.240 0.000 0.983 105 V HN 0.497 nan 8.190 nan 0.000 0.460 106 L N 6.204 127.597 121.223 0.282 0.000 2.462 106 L HA 0.235 4.597 4.340 0.036 0.000 0.272 106 L C 0.977 177.874 176.870 0.044 0.000 1.166 106 L CA 0.985 55.782 54.840 -0.072 0.000 0.880 106 L CB 0.133 42.142 42.059 -0.083 0.000 1.142 106 L HN 0.558 nan 8.230 nan 0.000 0.473 107 K N 2.921 123.364 120.400 0.071 0.000 2.474 107 K HA 0.197 4.538 4.320 0.036 0.000 0.204 107 K C -0.509 176.279 176.600 0.313 0.000 1.220 107 K CA -0.003 56.421 56.287 0.228 0.000 0.966 107 K CB 0.406 33.133 32.500 0.377 0.000 1.049 107 K HN 0.770 nan 8.250 nan 0.000 0.554 108 H N -0.620 118.536 119.070 0.143 0.000 3.123 108 H HA 0.312 4.891 4.556 0.037 0.000 0.346 108 H C -1.641 173.841 175.328 0.256 0.000 1.138 108 H CA -0.228 55.940 56.048 0.199 0.000 1.273 108 H CB 1.394 31.318 29.762 0.270 0.000 1.926 108 H HN -0.170 nan 8.280 nan 0.000 0.524 109 T N 3.393 117.734 114.554 -0.355 0.000 2.841 109 T HA 0.808 5.180 4.350 0.036 0.000 0.283 109 T C -0.709 173.805 174.700 -0.310 0.000 1.000 109 T CA -0.158 61.816 62.100 -0.210 0.000 0.977 109 T CB 1.325 70.111 68.868 -0.137 0.000 0.979 109 T HN 0.744 nan 8.240 nan 0.000 0.446 110 A N 1.450 124.266 122.820 -0.007 0.000 2.374 110 A HA 0.798 5.140 4.320 0.036 0.000 0.317 110 A C 0.865 178.491 177.584 0.069 0.000 1.094 110 A CA -0.604 51.492 52.037 0.099 0.000 0.765 110 A CB 1.193 20.394 19.000 0.335 0.000 1.268 110 A HN 0.908 nan 8.150 nan 0.000 0.438 111 T N -1.971 112.637 114.554 0.090 0.000 2.993 111 T HA 0.474 4.845 4.350 0.036 0.000 0.260 111 T C 0.707 175.457 174.700 0.084 0.000 0.939 111 T CA 0.771 62.920 62.100 0.082 0.000 0.886 111 T CB -0.279 68.636 68.868 0.079 0.000 1.209 111 T HN 1.516 nan 8.240 nan 0.000 0.518 112 A N 2.466 125.363 122.820 0.129 0.000 2.404 112 A HA 0.575 4.917 4.320 0.036 0.000 0.273 112 A C 0.665 178.334 177.584 0.142 0.000 1.144 112 A CA -0.103 52.016 52.037 0.137 0.000 0.806 112 A CB -0.709 18.396 19.000 0.174 0.000 1.080 112 A HN 0.569 nan 8.150 nan 0.000 0.509 113 N N 1.426 120.196 118.700 0.118 0.000 2.667 113 N HA -0.143 4.619 4.740 0.036 0.000 0.263 113 N C -0.441 175.157 175.510 0.147 0.000 1.038 113 N CA 0.467 53.595 53.050 0.130 0.000 0.749 113 N CB -1.134 37.447 38.487 0.158 0.000 0.892 113 N HN 0.486 nan 8.380 nan 0.000 0.546 114 I N 1.159 121.774 120.570 0.076 0.000 2.575 114 I HA 0.292 4.484 4.170 0.036 0.000 0.285 114 I C -1.293 174.919 176.117 0.158 0.000 1.085 114 I CA -1.985 59.321 61.300 0.010 0.000 1.403 114 I CB 0.113 38.125 38.000 0.019 0.000 1.409 114 I HN 0.231 nan 8.210 nan 0.000 0.557 115 P HA 0.112 nan 4.420 nan 0.000 0.271 115 P C 0.199 177.843 177.300 0.574 0.000 1.233 115 P CA 0.006 63.257 63.100 0.252 0.000 0.789 115 P CB 0.582 32.278 31.700 -0.006 0.000 0.951 116 S N -3.037 112.945 115.700 0.469 0.000 2.744 116 S HA 0.119 4.611 4.470 0.036 0.000 0.265 116 S C 0.122 174.866 174.600 0.240 0.000 1.065 116 S CA -0.202 58.242 58.200 0.406 0.000 1.191 116 S CB -0.582 62.781 63.200 0.272 0.000 1.150 116 S HN 0.326 nan 8.310 nan 0.000 0.646 117 T N 4.972 119.694 114.554 0.280 0.000 2.744 117 T HA 0.515 4.887 4.350 0.036 0.000 0.291 117 T C -2.889 171.962 174.700 0.252 0.000 0.957 117 T CA -1.227 60.971 62.100 0.163 0.000 1.002 117 T CB 1.026 69.954 68.868 0.099 0.000 0.919 117 T HN 0.075 nan 8.240 nan 0.000 0.468 118 P HA 0.254 nan 4.420 nan 0.000 0.263 118 P C 0.221 177.598 177.300 0.129 0.000 1.175 118 P CA 0.314 63.510 63.100 0.158 0.000 0.761 118 P CB 0.419 32.113 31.700 -0.009 0.000 0.794 119 G N 1.912 110.810 108.800 0.163 0.000 3.015 119 G HA2 0.532 4.514 3.960 0.036 0.000 0.281 119 G HA3 0.532 4.514 3.960 0.036 0.000 0.281 119 G C -1.172 173.790 174.900 0.104 0.000 1.386 119 G CA -0.874 44.276 45.100 0.082 0.000 0.959 119 G HN 0.282 nan 8.290 nan 0.000 0.522 120 K N -0.456 119.995 120.400 0.085 0.000 2.098 120 K HA 0.461 4.802 4.320 0.036 0.000 0.257 120 K C -0.393 176.239 176.600 0.054 0.000 0.999 120 K CA -0.385 55.941 56.287 0.064 0.000 0.924 120 K CB 1.972 34.471 32.500 -0.001 0.000 1.028 120 K HN 0.243 nan 8.250 nan 0.000 0.466 121 I N 2.971 123.571 120.570 0.051 0.000 2.395 121 I HA 0.199 4.391 4.170 0.036 0.000 0.289 121 I C 0.095 176.176 176.117 -0.059 0.000 1.023 121 I CA 0.059 61.363 61.300 0.006 0.000 1.350 121 I CB 0.566 38.681 38.000 0.191 0.000 1.409 121 I HN 0.370 nan 8.210 nan 0.000 0.507 122 M N 6.731 126.101 119.600 -0.383 0.000 2.593 122 M HA 0.601 5.103 4.480 0.036 0.000 0.290 122 M C -1.173 174.888 176.300 -0.398 0.000 1.244 122 M CA -0.686 54.316 55.300 -0.497 0.000 0.857 122 M CB 2.898 34.798 32.600 -1.166 0.000 1.738 122 M HN 0.444 nan 8.290 nan 0.000 0.461 123 M N 2.653 122.163 119.600 -0.149 0.000 2.277 123 M HA 0.403 4.904 4.480 0.036 0.000 0.282 123 M C -1.348 175.029 176.300 0.128 0.000 1.074 123 M CA -0.629 54.682 55.300 0.017 0.000 0.954 123 M CB 2.413 34.779 32.600 -0.389 0.000 1.672 123 M HN 0.792 nan 8.290 nan 0.000 0.471 124 N N 2.839 121.792 118.700 0.422 0.000 2.732 124 N HA 0.837 5.599 4.740 0.036 0.000 0.259 124 N C -2.235 173.610 175.510 0.558 0.000 1.402 124 N CA -0.911 52.406 53.050 0.445 0.000 0.829 124 N CB 1.929 40.687 38.487 0.451 0.000 1.495 124 N HN 0.613 nan 8.380 nan 0.000 0.511 125 L N 0.180 121.739 121.223 0.561 0.000 2.470 125 L HA 0.848 5.209 4.340 0.036 0.000 0.268 125 L C -1.828 175.313 176.870 0.451 0.000 0.964 125 L CA -0.305 54.755 54.840 0.365 0.000 0.839 125 L CB 1.207 43.403 42.059 0.227 0.000 1.276 125 L HN 0.779 nan 8.230 nan 0.000 0.403 126 W N 3.472 124.800 121.300 0.048 0.000 3.146 126 W HA 0.456 5.137 4.660 0.036 0.000 0.319 126 W C -1.723 174.607 176.519 -0.315 0.000 1.258 126 W CA -0.725 56.568 57.345 -0.086 0.000 1.189 126 W CB 1.029 30.531 29.460 0.069 0.000 1.412 126 W HN 0.753 nan 8.180 nan 0.000 0.567 127 N N 1.175 119.739 118.700 -0.227 0.000 2.399 127 N HA 0.558 5.320 4.740 0.036 0.000 0.295 127 N C -0.322 175.087 175.510 -0.168 0.000 1.048 127 N CA -0.327 52.387 53.050 -0.560 0.000 0.886 127 N CB 2.478 40.248 38.487 -1.195 0.000 1.185 127 N HN 0.687 nan 8.380 nan 0.000 0.487 128 G N -0.678 107.996 108.800 -0.210 0.000 2.461 128 G HA2 0.508 4.490 3.960 0.036 0.000 0.329 128 G HA3 0.508 4.490 3.960 0.036 0.000 0.329 128 G C -0.990 173.919 174.900 0.014 0.000 1.170 128 G CA -0.417 44.704 45.100 0.035 0.000 0.935 128 G HN 0.606 nan 8.290 nan 0.000 0.492 129 T N -2.022 112.573 114.554 0.068 0.000 2.912 129 T HA 0.520 4.892 4.350 0.036 0.000 0.299 129 T C 0.939 175.683 174.700 0.074 0.000 1.052 129 T CA 1.097 63.233 62.100 0.061 0.000 0.996 129 T CB 0.914 69.822 68.868 0.067 0.000 1.070 129 T HN 2.143 nan 8.240 nan 0.000 0.465 130 G N 1.844 110.681 108.800 0.062 0.000 2.162 130 G HA2 -0.223 3.759 3.960 0.036 0.000 0.260 130 G HA3 -0.223 3.759 3.960 0.036 0.000 0.260 130 G C 0.453 175.405 174.900 0.087 0.000 0.976 130 G CA 0.698 45.837 45.100 0.065 0.000 0.655 130 G HN 1.816 nan 8.290 nan 0.000 0.533 131 V N -2.980 116.998 119.914 0.106 0.000 2.778 131 V HA 0.456 4.598 4.120 0.036 0.000 0.356 131 V C 1.085 177.248 176.094 0.114 0.000 1.283 131 V CA 0.308 62.707 62.300 0.165 0.000 1.247 131 V CB 0.571 32.590 31.823 0.328 0.000 1.408 131 V HN -0.010 nan 8.190 nan 0.000 0.620 132 D N 1.125 121.559 120.400 0.057 0.000 2.178 132 D HA -0.145 4.517 4.640 0.036 0.000 0.201 132 D C 1.522 177.838 176.300 0.027 0.000 0.980 132 D CA 1.705 55.716 54.000 0.019 0.000 0.842 132 D CB 0.114 40.918 40.800 0.006 0.000 0.948 132 D HN 0.475 nan 8.370 nan 0.000 0.472 133 D N -0.807 119.628 120.400 0.059 0.000 2.178 133 D HA -0.118 4.543 4.640 0.036 0.000 0.202 133 D C 1.738 178.111 176.300 0.122 0.000 0.974 133 D CA 0.503 54.539 54.000 0.062 0.000 0.841 133 D CB -0.135 40.697 40.800 0.054 0.000 0.953 133 D HN 0.320 nan 8.370 nan 0.000 0.478 134 W N 0.649 121.911 121.300 -0.063 0.000 2.539 134 W HA 0.147 4.828 4.660 0.036 0.000 0.299 134 W C 1.520 177.976 176.519 -0.105 0.000 1.165 134 W CA 0.700 57.997 57.345 -0.080 0.000 1.400 134 W CB -0.314 29.106 29.460 -0.067 0.000 1.123 134 W HN -0.148 nan 8.180 nan 0.000 0.533 135 L N 0.617 121.710 121.223 -0.217 0.000 2.664 135 L HA 0.397 4.759 4.340 0.036 0.000 0.233 135 L C 1.010 177.726 176.870 -0.256 0.000 1.113 135 L CA 0.394 54.969 54.840 -0.440 0.000 0.896 135 L CB -0.797 40.919 42.059 -0.572 0.000 1.163 135 L HN 0.094 nan 8.230 nan 0.000 0.497 136 G N 0.848 109.564 108.800 -0.140 0.000 2.758 136 G HA2 -0.213 3.769 3.960 0.036 0.000 0.686 136 G HA3 -0.213 3.769 3.960 0.036 0.000 0.686 136 G C -0.122 174.726 174.900 -0.087 0.000 1.389 136 G CA -0.300 44.741 45.100 -0.099 0.000 0.845 136 G HN 0.285 nan 8.290 nan 0.000 0.572 137 S N -0.086 115.579 115.700 -0.057 0.000 2.580 137 S HA 0.539 5.030 4.470 0.036 0.000 0.274 137 S C -0.062 174.524 174.600 -0.023 0.000 1.329 137 S CA -0.363 57.815 58.200 -0.036 0.000 1.036 137 S CB 1.660 64.843 63.200 -0.030 0.000 0.919 137 S HN 1.618 nan 8.310 nan 0.000 0.515 138 Y N 2.919 123.118 120.300 -0.169 0.000 2.335 138 Y HA 0.289 4.861 4.550 0.036 0.000 0.331 138 Y C 0.955 176.756 175.900 -0.166 0.000 1.094 138 Y CA -1.267 56.704 58.100 -0.215 0.000 1.253 138 Y CB 0.567 38.837 38.460 -0.315 0.000 1.203 138 Y HN 0.840 nan 8.280 nan 0.000 0.508 139 N N 3.015 121.375 118.700 -0.566 0.000 2.268 139 N HA 0.146 4.908 4.740 0.036 0.000 0.204 139 N C 1.226 176.335 175.510 -0.669 0.000 1.124 139 N CA 0.501 53.261 53.050 -0.484 0.000 0.838 139 N CB 0.088 38.418 38.487 -0.261 0.000 0.994 139 N HN 0.993 nan 8.380 nan 0.000 0.489 140 G N -0.571 107.348 108.800 -1.467 0.000 2.234 140 G HA2 -0.290 3.691 3.960 0.036 0.000 0.260 140 G HA3 -0.290 3.691 3.960 0.036 0.000 0.260 140 G C 0.385 175.050 174.900 -0.393 0.000 0.987 140 G CA 0.253 44.876 45.100 -0.796 0.000 0.625 140 G HN 0.881 nan 8.290 nan 0.000 0.532 141 A N 0.271 122.878 122.820 -0.355 0.000 2.584 141 A HA 0.467 4.809 4.320 0.036 0.000 0.239 141 A C 0.565 178.174 177.584 0.041 0.000 1.043 141 A CA 1.604 53.584 52.037 -0.095 0.000 0.756 141 A CB -0.379 18.582 19.000 -0.065 0.000 0.963 141 A HN 2.246 nan 8.150 nan 0.000 0.511 142 N N 1.067 119.787 118.700 0.034 0.000 3.127 142 N HA 0.665 5.427 4.740 0.036 0.000 0.239 142 N C -3.097 172.413 175.510 -0.000 0.000 1.407 142 N CA -1.285 51.781 53.050 0.028 0.000 0.891 142 N CB 0.810 39.357 38.487 0.100 0.000 1.447 142 N HN 0.405 nan 8.380 nan 0.000 0.507 143 P HA 0.391 nan 4.420 nan 0.000 0.274 143 P C -1.117 175.992 177.300 -0.317 0.000 1.237 143 P CA -0.313 62.674 63.100 -0.188 0.000 0.793 143 P CB 0.953 32.506 31.700 -0.244 0.000 0.977 144 L N 0.992 121.940 121.223 -0.458 0.000 2.333 144 L HA 0.528 4.890 4.340 0.036 0.000 0.263 144 L C -0.799 175.706 176.870 -0.607 0.000 1.014 144 L CA -0.916 53.701 54.840 -0.372 0.000 0.820 144 L CB 1.650 43.608 42.059 -0.167 0.000 1.352 144 L HN 0.352 nan 8.230 nan 0.000 0.421 145 Y N 0.146 120.429 120.300 -0.029 0.000 2.524 145 Y HA 0.731 5.303 4.550 0.036 0.000 0.347 145 Y C -0.163 175.696 175.900 -0.068 0.000 1.005 145 Y CA -0.882 57.199 58.100 -0.031 0.000 1.025 145 Y CB 2.258 40.699 38.460 -0.031 0.000 1.275 145 Y HN 0.517 nan 8.280 nan 0.000 0.460 146 A N 2.098 124.993 122.820 0.126 0.000 2.331 146 A HA 0.781 5.123 4.320 0.036 0.000 0.320 146 A C -0.964 176.589 177.584 -0.052 0.000 1.138 146 A CA -0.705 51.317 52.037 -0.026 0.000 0.790 146 A CB 0.927 19.949 19.000 0.037 0.000 1.206 146 A HN 0.782 nan 8.150 nan 0.000 0.470 147 E N 0.508 120.540 120.200 -0.280 0.000 2.238 147 E HA 0.541 4.912 4.350 0.036 0.000 0.267 147 E C -1.913 174.510 176.600 -0.296 0.000 0.887 147 E CA -0.398 55.924 56.400 -0.129 0.000 0.769 147 E CB 2.117 31.831 29.700 0.024 0.000 1.187 147 E HN 0.620 nan 8.360 nan 0.000 0.416 148 Y N 0.887 121.234 120.300 0.079 0.000 2.361 148 Y HA 0.124 4.695 4.550 0.036 0.000 0.337 148 Y C 0.526 176.433 175.900 0.011 0.000 0.965 148 Y CA -0.724 57.407 58.100 0.053 0.000 1.091 148 Y CB 1.574 40.007 38.460 -0.045 0.000 1.182 148 Y HN 0.561 nan 8.280 nan 0.000 0.450 149 D N 2.913 123.356 120.400 0.072 0.000 2.201 149 D HA -0.002 4.660 4.640 0.036 0.000 0.209 149 D C -0.279 176.036 176.300 0.025 0.000 0.961 149 D CA 1.334 55.283 54.000 -0.085 0.000 0.861 149 D CB 0.465 41.077 40.800 -0.313 0.000 0.997 149 D HN 0.559 nan 8.370 nan 0.000 0.486 150 W N -1.129 120.144 121.300 -0.046 0.000 3.005 150 W HA 0.567 5.248 4.660 0.036 0.000 0.343 150 W C -1.839 174.602 176.519 -0.131 0.000 1.243 150 W CA -0.895 56.320 57.345 -0.217 0.000 1.186 150 W CB 0.457 29.741 29.460 -0.293 0.000 1.453 150 W HN -0.408 nan 8.180 nan 0.000 0.575 151 V N 1.645 121.685 119.914 0.210 0.000 2.841 151 V HA 0.590 4.731 4.120 0.036 0.000 0.310 151 V C -0.709 175.553 176.094 0.281 0.000 1.090 151 V CA -0.856 61.587 62.300 0.238 0.000 0.930 151 V CB 2.079 34.056 31.823 0.256 0.000 1.014 151 V HN 0.525 nan 8.190 nan 0.000 0.425 152 K N 3.223 123.860 120.400 0.394 0.000 2.525 152 K HA 0.589 4.930 4.320 0.036 0.000 0.254 152 K C -2.299 174.429 176.600 0.212 0.000 0.934 152 K CA -0.666 55.789 56.287 0.280 0.000 0.802 152 K CB 2.325 35.047 32.500 0.369 0.000 1.295 152 K HN 0.668 nan 8.250 nan 0.000 0.433 153 Y N 2.132 122.432 120.300 0.001 0.000 2.361 153 Y HA 0.462 5.034 4.550 0.037 0.000 0.337 153 Y C -1.321 174.520 175.900 -0.098 0.000 0.965 153 Y CA -0.424 57.581 58.100 -0.157 0.000 1.091 153 Y CB 2.105 40.369 38.460 -0.327 0.000 1.182 153 Y HN 0.577 nan 8.280 nan 0.000 0.450 154 T N 4.301 118.318 114.554 -0.895 0.000 2.840 154 T HA 0.570 4.942 4.350 0.036 0.000 0.287 154 T C -0.564 173.651 174.700 -0.809 0.000 0.991 154 T CA -0.354 61.302 62.100 -0.741 0.000 0.964 154 T CB 0.363 68.911 68.868 -0.533 0.000 0.954 154 T HN 0.868 nan 8.240 nan 0.000 0.438 155 S N 4.706 120.070 115.700 -0.559 0.000 2.632 155 S HA 0.454 4.946 4.470 0.036 0.000 0.267 155 S C 0.213 174.851 174.600 0.064 0.000 1.276 155 S CA -0.875 57.224 58.200 -0.168 0.000 0.998 155 S CB 0.204 63.480 63.200 0.127 0.000 0.953 155 S HN 0.782 nan 8.310 nan 0.000 0.547 156 N N 0.595 119.369 118.700 0.123 0.000 2.479 156 N HA 0.348 5.110 4.740 0.036 0.000 0.257 156 N C 0.965 176.584 175.510 0.181 0.000 1.232 156 N CA 0.236 53.373 53.050 0.144 0.000 0.920 156 N CB 0.863 39.420 38.487 0.117 0.000 1.105 156 N HN 0.816 nan 8.380 nan 0.000 0.444 157 A N 0.982 123.916 122.820 0.189 0.000 2.021 157 A HA 0.031 4.373 4.320 0.036 0.000 0.216 157 A C 0.949 178.674 177.584 0.236 0.000 1.163 157 A CA 0.676 52.849 52.037 0.226 0.000 0.676 157 A CB -0.240 18.880 19.000 0.200 0.000 0.818 157 A HN 0.652 nan 8.150 nan 0.000 0.453 158 S N -0.011 115.782 115.700 0.154 0.000 3.783 158 S HA -0.145 4.346 4.470 0.036 0.000 0.360 158 S C 0.402 175.087 174.600 0.143 0.000 1.006 158 S CA 0.660 58.954 58.200 0.157 0.000 1.115 158 S CB -2.194 61.126 63.200 0.200 0.000 0.893 158 S HN 1.419 nan 8.310 nan 0.000 0.475 159 T N -0.150 114.338 114.554 -0.110 0.000 2.907 159 T HA 0.524 4.896 4.350 0.036 0.000 0.298 159 T C 0.488 175.066 174.700 -0.202 0.000 1.017 159 T CA 0.170 61.950 62.100 -0.533 0.000 1.118 159 T CB 1.269 69.785 68.868 -0.585 0.000 0.948 159 T HN 0.452 nan 8.240 nan 0.000 0.531 160 D N -0.410 119.912 120.400 -0.130 0.000 2.500 160 D HA 0.123 4.785 4.640 0.036 0.000 0.217 160 D C -0.464 175.912 176.300 0.127 0.000 1.159 160 D CA -0.406 53.620 54.000 0.044 0.000 0.828 160 D CB -0.100 40.774 40.800 0.122 0.000 1.039 160 D HN 0.573 nan 8.370 nan 0.000 0.512 161 Y N 0.853 121.118 120.300 -0.057 0.000 2.425 161 Y HA 0.458 5.042 4.550 0.056 0.000 0.344 161 Y C -1.704 174.229 175.900 0.055 0.000 0.969 161 Y CA -1.587 56.514 58.100 0.003 0.000 1.052 161 Y CB 1.568 40.036 38.460 0.013 0.000 1.215 161 Y HN 0.116 nan 8.280 nan 0.000 0.451 162 W N 8.894 129.681 121.300 -0.856 0.000 2.538 162 W HA 0.486 5.130 4.660 -0.027 0.000 0.322 162 W C -1.805 174.147 176.519 -0.944 0.000 1.028 162 W CA -0.846 56.093 57.345 -0.678 0.000 1.228 162 W CB 1.856 31.087 29.460 -0.383 0.000 1.356 162 W HN 0.684 nan 8.180 nan 0.000 0.452 163 Q N 5.153 124.188 119.800 -1.274 0.000 2.330 163 Q HA 0.290 4.652 4.340 0.036 0.000 0.269 163 Q C -1.629 173.552 176.000 -1.364 0.000 1.022 163 Q CA -0.300 54.818 55.803 -1.141 0.000 0.796 163 Q CB 1.497 29.864 28.738 -0.619 0.000 1.271 163 Q HN 0.432 nan 8.270 nan 0.000 0.450 164 N N 4.575 122.697 118.700 -0.964 0.000 2.685 164 N HA 0.211 4.973 4.740 0.036 0.000 0.252 164 N C -2.502 172.882 175.510 -0.210 0.000 1.261 164 N CA -0.305 52.350 53.050 -0.659 0.000 0.768 164 N CB 0.437 38.555 38.487 -0.615 0.000 1.304 164 N HN 0.711 nan 8.380 nan 0.000 0.536 165 W N 3.030 124.178 121.300 -0.253 0.000 2.532 165 W HA 0.613 5.279 4.660 0.010 0.000 0.321 165 W C -0.802 175.711 176.519 -0.010 0.000 1.037 165 W CA -0.444 56.830 57.345 -0.119 0.000 1.220 165 W CB 1.568 30.971 29.460 -0.094 0.000 1.361 165 W HN 0.196 nan 8.180 nan 0.000 0.468 166 T N 4.047 118.056 114.554 -0.908 0.000 2.876 166 T HA 0.163 4.535 4.350 0.036 0.000 0.289 166 T C 0.459 174.333 174.700 -1.376 0.000 1.014 166 T CA -0.426 61.102 62.100 -0.954 0.000 0.986 166 T CB 1.087 69.692 68.868 -0.438 0.000 1.021 166 T HN 0.534 nan 8.240 nan 0.000 0.458 167 D N 1.972 121.694 120.400 -1.130 0.000 2.363 167 D HA 0.205 4.867 4.640 0.036 0.000 0.226 167 D C 1.527 177.679 176.300 -0.246 0.000 1.020 167 D CA 0.873 54.539 54.000 -0.556 0.000 0.892 167 D CB -0.424 40.273 40.800 -0.173 0.000 0.900 167 D HN 1.041 nan 8.370 nan 0.000 0.531 168 G N -1.036 107.607 108.800 -0.261 0.000 2.213 168 G HA2 -0.166 3.816 3.960 0.036 0.000 0.236 168 G HA3 -0.166 3.816 3.960 0.036 0.000 0.236 168 G C 0.629 175.479 174.900 -0.085 0.000 0.991 168 G CA -0.042 44.976 45.100 -0.137 0.000 0.629 168 G HN 0.808 nan 8.290 nan 0.000 0.517 169 G N 0.124 108.883 108.800 -0.067 0.000 2.390 169 G HA2 0.678 4.660 3.960 0.036 0.000 0.270 169 G HA3 0.678 4.660 3.960 0.036 0.000 0.270 169 G C 1.192 176.074 174.900 -0.030 0.000 1.211 169 G CA 1.340 46.425 45.100 -0.026 0.000 0.842 169 G HN 1.846 nan 8.290 nan 0.000 0.519 170 G N 0.747 109.533 108.800 -0.024 0.000 2.575 170 G HA2 -0.223 3.759 3.960 0.036 0.000 0.267 170 G HA3 -0.223 3.759 3.960 0.036 0.000 0.267 170 G C -0.094 174.781 174.900 -0.041 0.000 1.264 170 G CA 0.286 45.374 45.100 -0.019 0.000 0.935 170 G HN 1.010 nan 8.290 nan 0.000 0.568 171 I N -0.227 120.322 120.570 -0.036 0.000 2.433 171 I HA 0.523 4.715 4.170 0.036 0.000 0.292 171 I C -0.114 175.947 176.117 -0.094 0.000 1.001 171 I CA -0.890 60.376 61.300 -0.057 0.000 1.119 171 I CB 2.150 40.129 38.000 -0.035 0.000 1.289 171 I HN 0.348 nan 8.210 nan 0.000 0.438 172 V N 5.583 125.408 119.914 -0.149 0.000 2.357 172 V HA 0.305 4.447 4.120 0.036 0.000 0.281 172 V C -0.481 175.550 176.094 -0.106 0.000 1.015 172 V CA -0.767 61.388 62.300 -0.242 0.000 0.827 172 V CB 1.174 32.707 31.823 -0.483 0.000 1.018 172 V HN 0.609 nan 8.190 nan 0.000 0.432 173 N N 4.380 123.067 118.700 -0.021 0.000 2.645 173 N HA 0.501 5.263 4.740 0.036 0.000 0.233 173 N C 0.093 175.665 175.510 0.103 0.000 1.058 173 N CA 0.045 53.117 53.050 0.037 0.000 0.942 173 N CB 1.843 40.355 38.487 0.040 0.000 1.210 173 N HN 0.775 nan 8.380 nan 0.000 0.512 174 A N 1.506 124.407 122.820 0.136 0.000 2.306 174 A HA 0.590 4.931 4.320 0.036 0.000 0.314 174 A C -0.041 177.728 177.584 0.309 0.000 1.164 174 A CA -0.526 51.683 52.037 0.285 0.000 0.822 174 A CB 0.898 20.085 19.000 0.312 0.000 1.130 174 A HN 0.297 nan 8.150 nan 0.000 0.496 175 V N 3.438 123.533 119.914 0.302 0.000 2.376 175 V HA 0.179 4.321 4.120 0.036 0.000 0.287 175 V C -0.013 175.971 176.094 -0.184 0.000 1.015 175 V CA -0.880 61.468 62.300 0.080 0.000 0.834 175 V CB 1.286 33.155 31.823 0.077 0.000 1.001 175 V HN 0.904 nan 8.190 nan 0.000 0.428 176 N N 4.351 122.672 118.700 -0.631 0.000 2.406 176 N HA 0.193 4.954 4.740 0.036 0.000 0.269 176 N C 0.376 175.589 175.510 -0.495 0.000 1.210 176 N CA 0.449 52.784 53.050 -1.191 0.000 0.966 176 N CB 1.099 38.680 38.487 -1.511 0.000 1.293 176 N HN 0.801 nan 8.380 nan 0.000 0.491 177 G N 1.504 110.138 108.800 -0.276 0.000 2.537 177 G HA2 0.256 4.238 3.960 0.036 0.000 0.297 177 G HA3 0.256 4.238 3.960 0.036 0.000 0.297 177 G C -0.434 174.409 174.900 -0.094 0.000 1.310 177 G CA -0.530 44.498 45.100 -0.120 0.000 1.027 177 G HN 0.504 nan 8.290 nan 0.000 0.505 178 S N -0.512 115.169 115.700 -0.032 0.000 2.560 178 S HA 0.431 4.923 4.470 0.036 0.000 0.284 178 S C 1.296 175.928 174.600 0.053 0.000 1.327 178 S CA 0.709 58.918 58.200 0.015 0.000 1.055 178 S CB 0.457 63.693 63.200 0.060 0.000 0.868 178 S HN 1.729 nan 8.310 nan 0.000 0.506 179 G N 3.280 112.117 108.800 0.061 0.000 2.622 179 G HA2 -0.297 3.684 3.960 0.036 0.000 0.307 179 G HA3 -0.297 3.684 3.960 0.036 0.000 0.307 179 G C 0.912 175.834 174.900 0.037 0.000 1.226 179 G CA 0.225 45.360 45.100 0.058 0.000 0.997 179 G HN 1.267 nan 8.290 nan 0.000 0.551 180 G N 0.875 109.716 108.800 0.069 0.000 2.985 180 G HA2 0.258 4.240 3.960 0.036 0.000 0.209 180 G HA3 0.258 4.240 3.960 0.036 0.000 0.209 180 G C 0.620 175.601 174.900 0.136 0.000 1.165 180 G CA 0.913 46.060 45.100 0.078 0.000 0.776 180 G HN 0.804 nan 8.290 nan 0.000 0.541 181 N N 0.066 118.836 118.700 0.116 0.000 2.524 181 N HA 0.394 5.155 4.740 0.036 0.000 0.283 181 N C -1.046 174.561 175.510 0.162 0.000 1.142 181 N CA -0.316 52.800 53.050 0.110 0.000 0.984 181 N CB 1.080 39.609 38.487 0.070 0.000 1.155 181 N HN 0.212 nan 8.380 nan 0.000 0.467 182 Y N -0.950 119.407 120.300 0.094 0.000 2.638 182 Y HA 0.564 5.141 4.550 0.046 0.000 0.335 182 Y C -1.194 174.809 175.900 0.172 0.000 1.155 182 Y CA -1.143 57.024 58.100 0.112 0.000 1.046 182 Y CB 0.749 39.385 38.460 0.294 0.000 1.303 182 Y HN 0.464 nan 8.280 nan 0.000 0.460 183 S N 0.535 116.439 115.700 0.340 0.000 2.588 183 S HA 0.905 5.397 4.470 0.036 0.000 0.275 183 S C -1.962 172.889 174.600 0.418 0.000 1.130 183 S CA -0.732 57.622 58.200 0.258 0.000 0.855 183 S CB 1.734 65.027 63.200 0.155 0.000 1.116 183 S HN 1.041 nan 8.310 nan 0.000 0.472 184 V N 1.468 121.631 119.914 0.415 0.000 2.686 184 V HA 0.564 4.706 4.120 0.036 0.000 0.306 184 V C -1.099 175.249 176.094 0.423 0.000 1.065 184 V CA -0.782 61.781 62.300 0.439 0.000 0.894 184 V CB 1.656 33.792 31.823 0.522 0.000 1.004 184 V HN 1.002 nan 8.190 nan 0.000 0.424 185 N N 3.533 122.405 118.700 0.285 0.000 2.346 185 N HA 0.743 5.505 4.740 0.036 0.000 0.289 185 N C -1.360 174.256 175.510 0.177 0.000 1.027 185 N CA -0.687 52.455 53.050 0.153 0.000 0.864 185 N CB 1.912 40.420 38.487 0.035 0.000 1.370 185 N HN 0.816 nan 8.380 nan 0.000 0.481 186 W N 1.280 122.523 121.300 -0.094 0.000 2.950 186 W HA 0.759 5.441 4.660 0.037 0.000 0.340 186 W C -1.092 175.367 176.519 -0.100 0.000 1.139 186 W CA -1.041 56.199 57.345 -0.176 0.000 1.188 186 W CB 1.250 30.500 29.460 -0.349 0.000 1.426 186 W HN 0.273 nan 8.180 nan 0.000 0.531 187 S N 2.762 118.500 115.700 0.063 0.000 2.733 187 S HA 0.289 4.781 4.470 0.036 0.000 0.294 187 S C -0.472 174.153 174.600 0.041 0.000 1.149 187 S CA -0.654 57.539 58.200 -0.010 0.000 1.034 187 S CB 0.168 63.344 63.200 -0.041 0.000 1.015 187 S HN 0.790 nan 8.310 nan 0.000 0.486 188 N N 2.791 121.518 118.700 0.045 0.000 2.669 188 N HA -0.165 4.597 4.740 0.036 0.000 0.266 188 N C 0.019 175.562 175.510 0.055 0.000 1.024 188 N CA 1.412 54.485 53.050 0.038 0.000 0.766 188 N CB -0.708 37.777 38.487 -0.003 0.000 0.898 188 N HN 0.829 nan 8.380 nan 0.000 0.548 189 T N -2.960 111.676 114.554 0.137 0.000 2.849 189 T HA 0.750 5.122 4.350 0.036 0.000 0.276 189 T C 1.322 176.048 174.700 0.043 0.000 0.971 189 T CA -0.330 61.837 62.100 0.111 0.000 0.949 189 T CB 1.625 70.638 68.868 0.241 0.000 1.093 189 T HN 0.244 nan 8.240 nan 0.000 0.545 190 G N -0.205 108.637 108.800 0.070 0.000 2.928 190 G HA2 0.263 4.245 3.960 0.036 0.000 0.163 190 G HA3 0.263 4.245 3.960 0.036 0.000 0.163 190 G C -0.267 174.824 174.900 0.318 0.000 1.573 190 G CA -0.851 44.320 45.100 0.118 0.000 1.084 190 G HN 0.933 nan 8.290 nan 0.000 0.569 191 N N -0.532 118.400 118.700 0.387 0.000 2.498 191 N HA 0.517 5.279 4.740 0.036 0.000 0.287 191 N C -1.189 174.403 175.510 0.137 0.000 1.097 191 N CA -0.456 52.788 53.050 0.323 0.000 0.973 191 N CB 0.948 39.618 38.487 0.304 0.000 1.153 191 N HN 0.330 nan 8.380 nan 0.000 0.472 192 F N 0.282 120.228 119.950 -0.006 0.000 2.685 192 F HA 0.705 5.251 4.527 0.032 0.000 0.315 192 F C -1.710 174.135 175.800 0.076 0.000 1.126 192 F CA -0.910 57.045 58.000 -0.075 0.000 0.950 192 F CB 0.955 39.811 39.000 -0.240 0.000 1.360 192 F HN 0.004 nan 8.300 nan 0.000 0.469 193 V N 2.093 122.159 119.914 0.252 0.000 2.610 193 V HA 0.609 4.751 4.120 0.036 0.000 0.298 193 V C -1.249 174.840 176.094 -0.009 0.000 1.067 193 V CA -0.623 61.662 62.300 -0.025 0.000 0.894 193 V CB 1.414 33.119 31.823 -0.197 0.000 1.015 193 V HN 0.840 nan 8.190 nan 0.000 0.432 194 V N 3.191 123.063 119.914 -0.069 0.000 2.656 194 V HA 1.044 5.186 4.120 0.036 0.000 0.307 194 V C 0.427 176.240 176.094 -0.470 0.000 1.051 194 V CA 0.121 62.252 62.300 -0.281 0.000 0.893 194 V CB 1.870 33.632 31.823 -0.102 0.000 0.999 194 V HN 1.119 nan 8.190 nan 0.000 0.426 195 G N 3.347 111.696 108.800 -0.751 0.000 2.523 195 G HA2 0.516 4.497 3.960 0.036 0.000 0.291 195 G HA3 0.516 4.497 3.960 0.036 0.000 0.291 195 G C -1.911 172.702 174.900 -0.479 0.000 1.450 195 G CA -0.783 43.830 45.100 -0.812 0.000 0.790 195 G HN 0.446 nan 8.290 nan 0.000 0.496 196 K N -0.323 119.949 120.400 -0.213 0.000 2.203 196 K HA 0.822 5.164 4.320 0.036 0.000 0.251 196 K C 0.138 176.698 176.600 -0.066 0.000 0.944 196 K CA -0.211 56.088 56.287 0.019 0.000 0.829 196 K CB 2.255 34.834 32.500 0.131 0.000 1.125 196 K HN 1.082 nan 8.250 nan 0.000 0.430 197 G N 0.877 109.578 108.800 -0.166 0.000 2.485 197 G HA2 0.228 4.210 3.960 0.036 0.000 0.182 197 G HA3 0.228 4.210 3.960 0.036 0.000 0.182 197 G C -1.760 172.852 174.900 -0.480 0.000 1.172 197 G CA -0.715 44.116 45.100 -0.449 0.000 0.996 197 G HN 0.463 nan 8.290 nan 0.000 0.496 198 W N 0.493 121.918 121.300 0.208 0.000 2.666 198 W HA 0.474 5.160 4.660 0.044 0.000 0.334 198 W C 0.760 177.324 176.519 0.075 0.000 1.051 198 W CA -0.328 57.111 57.345 0.157 0.000 1.224 198 W CB 1.804 31.319 29.460 0.091 0.000 1.405 198 W HN 0.498 nan 8.180 nan 0.000 0.513 199 T N 1.333 116.034 114.554 0.244 0.000 2.821 199 T HA -0.081 4.291 4.350 0.036 0.000 0.267 199 T C 0.669 175.402 174.700 0.055 0.000 1.046 199 T CA 1.428 63.536 62.100 0.013 0.000 1.139 199 T CB -0.007 68.923 68.868 0.103 0.000 0.871 199 T HN 0.216 nan 8.240 nan 0.000 0.454 200 T N 1.765 116.413 114.554 0.155 0.000 2.833 200 T HA 0.569 4.941 4.350 0.036 0.000 0.297 200 T C 0.387 175.179 174.700 0.153 0.000 1.015 200 T CA -0.774 61.412 62.100 0.143 0.000 0.963 200 T CB 1.550 70.479 68.868 0.102 0.000 0.955 200 T HN 0.252 nan 8.240 nan 0.000 0.449 201 G N 1.485 110.425 108.800 0.233 0.000 2.599 201 G HA2 0.525 4.507 3.960 0.036 0.000 0.264 201 G HA3 0.525 4.507 3.960 0.036 0.000 0.264 201 G C -0.481 174.308 174.900 -0.184 0.000 1.200 201 G CA -0.444 44.774 45.100 0.196 0.000 0.896 201 G HN 0.719 nan 8.290 nan 0.000 0.536 202 S N -0.189 115.277 115.700 -0.390 0.000 2.536 202 S HA 0.588 5.080 4.470 0.036 0.000 0.271 202 S C -2.001 172.173 174.600 -0.711 0.000 1.134 202 S CA -1.193 56.522 58.200 -0.808 0.000 0.897 202 S CB 2.552 65.490 63.200 -0.437 0.000 1.094 202 S HN 0.294 nan 8.310 nan 0.000 0.473 203 P HA 0.090 nan 4.420 nan 0.000 0.230 203 P C 0.531 177.358 177.300 -0.789 0.000 1.158 203 P CA 0.715 63.311 63.100 -0.840 0.000 0.769 203 P CB -0.171 30.981 31.700 -0.914 0.000 0.807 204 F N -0.586 119.185 119.950 -0.298 0.000 2.731 204 F HA 0.281 4.830 4.527 0.036 0.000 0.298 204 F C 1.503 177.192 175.800 -0.185 0.000 1.106 204 F CA -0.711 57.155 58.000 -0.223 0.000 1.329 204 F CB -0.587 38.283 39.000 -0.216 0.000 1.100 204 F HN -0.240 nan 8.300 nan 0.000 0.592 205 R N 0.874 121.332 120.500 -0.071 0.000 2.640 205 R HA 0.131 4.492 4.340 0.036 0.000 0.270 205 R C -0.535 175.713 176.300 -0.087 0.000 1.024 205 R CA 0.629 56.624 56.100 -0.174 0.000 1.085 205 R CB 0.215 30.279 30.300 -0.393 0.000 0.963 205 R HN -0.067 nan 8.270 nan 0.000 0.426 206 T N 6.197 120.682 114.554 -0.115 0.000 2.770 206 T HA 0.391 4.763 4.350 0.036 0.000 0.297 206 T C -0.550 174.093 174.700 -0.095 0.000 0.997 206 T CA -0.419 61.644 62.100 -0.062 0.000 0.949 206 T CB 0.291 69.135 68.868 -0.041 0.000 0.941 206 T HN 0.353 nan 8.240 nan 0.000 0.457 207 I N 4.713 125.257 120.570 -0.043 0.000 2.331 207 I HA 0.329 4.521 4.170 0.036 0.000 0.292 207 I C 0.147 176.222 176.117 -0.070 0.000 0.998 207 I CA -0.484 60.831 61.300 0.024 0.000 1.267 207 I CB 0.897 38.978 38.000 0.136 0.000 1.386 207 I HN 0.417 nan 8.210 nan 0.000 0.476 208 N N 6.906 125.410 118.700 -0.327 0.000 2.392 208 N HA 0.502 5.264 4.740 0.036 0.000 0.283 208 N C -1.025 173.924 175.510 -0.936 0.000 1.003 208 N CA -0.521 51.945 53.050 -0.973 0.000 0.892 208 N CB 1.850 39.072 38.487 -2.109 0.000 1.193 208 N HN 0.538 nan 8.380 nan 0.000 0.487 209 Y N -0.804 119.193 120.300 -0.506 0.000 2.715 209 Y HA 0.576 5.150 4.550 0.039 0.000 0.331 209 Y C -1.033 175.149 175.900 0.469 0.000 1.197 209 Y CA -1.302 56.761 58.100 -0.062 0.000 1.079 209 Y CB 1.520 40.000 38.460 0.033 0.000 1.298 209 Y HN 0.372 nan 8.280 nan 0.000 0.477 210 N N 0.685 119.676 118.700 0.485 0.000 2.397 210 N HA 0.566 5.327 4.740 0.036 0.000 0.291 210 N C -1.852 173.850 175.510 0.320 0.000 1.065 210 N CA -0.561 52.639 53.050 0.251 0.000 0.884 210 N CB 2.186 40.776 38.487 0.171 0.000 1.551 210 N HN 1.099 nan 8.380 nan 0.000 0.487 211 A N 2.516 125.517 122.820 0.302 0.000 2.478 211 A HA 0.437 4.779 4.320 0.036 0.000 0.327 211 A C 1.194 178.884 177.584 0.176 0.000 1.431 211 A CA -0.251 51.939 52.037 0.256 0.000 1.014 211 A CB -0.067 19.106 19.000 0.288 0.000 1.143 211 A HN 0.835 nan 8.150 nan 0.000 0.532 212 G N 1.228 110.103 108.800 0.125 0.000 2.443 212 G HA2 0.182 4.164 3.960 0.036 0.000 0.219 212 G HA3 0.182 4.164 3.960 0.036 0.000 0.219 212 G C 0.425 175.394 174.900 0.116 0.000 1.131 212 G CA 1.088 46.241 45.100 0.087 0.000 0.775 212 G HN 0.651 nan 8.290 nan 0.000 0.547 213 V N -0.182 119.829 119.914 0.163 0.000 2.577 213 V HA 0.484 4.626 4.120 0.036 0.000 0.303 213 V C -1.378 174.927 176.094 0.351 0.000 1.042 213 V CA -0.992 61.421 62.300 0.189 0.000 0.872 213 V CB 2.137 34.040 31.823 0.134 0.000 0.998 213 V HN 0.349 nan 8.190 nan 0.000 0.423 214 W N 6.060 127.420 121.300 0.100 0.000 2.563 214 W HA 0.695 5.374 4.660 0.031 0.000 0.301 214 W C -0.715 175.869 176.519 0.108 0.000 1.006 214 W CA -0.670 56.759 57.345 0.140 0.000 1.382 214 W CB 1.695 31.238 29.460 0.139 0.000 1.262 214 W HN 0.636 nan 8.180 nan 0.000 0.403 215 A N 7.402 129.991 122.820 -0.385 0.000 3.410 215 A HA 0.356 4.698 4.320 0.036 0.000 0.276 215 A C -2.746 174.524 177.584 -0.522 0.000 0.995 215 A CA -0.981 50.822 52.037 -0.390 0.000 0.934 215 A CB 0.314 19.193 19.000 -0.201 0.000 1.191 215 A HN 0.240 nan 8.150 nan 0.000 0.511 216 P HA 0.144 nan 4.420 nan 0.000 0.275 216 P C -0.674 176.481 177.300 -0.242 0.000 1.227 216 P CA -0.075 62.802 63.100 -0.373 0.000 0.781 216 P CB 0.901 32.437 31.700 -0.273 0.000 0.906 217 N N 1.354 119.940 118.700 -0.190 0.000 3.012 217 N HA 0.440 5.202 4.740 0.036 0.000 0.270 217 N C 0.177 175.682 175.510 -0.008 0.000 1.469 217 N CA 0.076 53.052 53.050 -0.124 0.000 0.928 217 N CB -0.049 38.323 38.487 -0.191 0.000 1.219 217 N HN 0.766 nan 8.380 nan 0.000 0.492 218 G N 1.292 110.131 108.800 0.066 0.000 2.250 218 G HA2 -0.167 3.814 3.960 0.036 0.000 0.252 218 G HA3 -0.167 3.814 3.960 0.036 0.000 0.252 218 G C -1.150 173.876 174.900 0.210 0.000 1.325 218 G CA -0.973 44.202 45.100 0.125 0.000 1.091 218 G HN 0.424 nan 8.290 nan 0.000 0.476 219 N N 1.574 120.404 118.700 0.217 0.000 2.402 219 N HA 0.547 5.308 4.740 0.036 0.000 0.252 219 N C 0.156 175.770 175.510 0.175 0.000 1.118 219 N CA 0.935 54.123 53.050 0.229 0.000 0.945 219 N CB 0.399 38.978 38.487 0.154 0.000 1.147 219 N HN 1.308 nan 8.380 nan 0.000 0.495 220 G N 2.150 111.100 108.800 0.250 0.000 2.706 220 G HA2 0.538 4.519 3.960 0.036 0.000 0.297 220 G HA3 0.538 4.519 3.960 0.036 0.000 0.297 220 G C -1.934 173.316 174.900 0.583 0.000 1.403 220 G CA -0.375 44.876 45.100 0.251 0.000 0.954 220 G HN 0.309 nan 8.290 nan 0.000 0.500 221 Y N 0.127 120.755 120.300 0.548 0.000 2.409 221 Y HA 0.611 5.183 4.550 0.037 0.000 0.343 221 Y C -0.318 175.750 175.900 0.280 0.000 0.973 221 Y CA -1.747 56.642 58.100 0.480 0.000 1.064 221 Y CB 2.347 40.998 38.460 0.319 0.000 1.207 221 Y HN 0.482 nan 8.280 nan 0.000 0.452 222 L N 3.125 124.379 121.223 0.050 0.000 2.295 222 L HA 0.765 5.126 4.340 0.036 0.000 0.281 222 L C -0.451 176.369 176.870 -0.083 0.000 1.018 222 L CA 0.206 54.804 54.840 -0.403 0.000 0.841 222 L CB 0.930 42.231 42.059 -1.264 0.000 1.218 222 L HN 0.700 nan 8.230 nan 0.000 0.424 223 T N 4.510 119.073 114.554 0.016 0.000 2.982 223 T HA 0.391 4.762 4.350 0.036 0.000 0.321 223 T C -1.404 173.339 174.700 0.072 0.000 1.229 223 T CA -0.578 61.596 62.100 0.123 0.000 1.044 223 T CB 0.936 70.014 68.868 0.350 0.000 1.184 223 T HN 0.581 nan 8.240 nan 0.000 0.477 224 L N 5.329 126.577 121.223 0.042 0.000 2.410 224 L HA 0.615 4.976 4.340 0.036 0.000 0.273 224 L C -1.232 175.638 176.870 -0.000 0.000 1.152 224 L CA 0.149 54.986 54.840 -0.005 0.000 0.855 224 L CB 0.100 42.107 42.059 -0.086 0.000 1.129 224 L HN 0.723 nan 8.230 nan 0.000 0.463 225 Y N 4.596 124.749 120.300 -0.246 0.000 2.477 225 Y HA 0.793 5.363 4.550 0.034 0.000 0.347 225 Y C -0.145 175.345 175.900 -0.685 0.000 0.981 225 Y CA -0.066 57.700 58.100 -0.556 0.000 1.033 225 Y CB 1.929 40.154 38.460 -0.391 0.000 1.245 225 Y HN 0.778 nan 8.280 nan 0.000 0.455 226 G N 2.364 109.999 108.800 -1.942 0.000 2.495 226 G HA2 0.434 4.416 3.960 0.036 0.000 0.294 226 G HA3 0.434 4.416 3.960 0.036 0.000 0.294 226 G C -2.514 171.176 174.900 -2.017 0.000 1.397 226 G CA -0.890 43.188 45.100 -1.703 0.000 0.790 226 G HN 0.587 nan 8.290 nan 0.000 0.486 227 W N -0.580 119.980 121.300 -1.232 0.000 2.975 227 W HA 0.735 5.417 4.660 0.037 0.000 0.342 227 W C 0.186 176.360 176.519 -0.575 0.000 1.168 227 W CA -0.241 56.556 57.345 -0.914 0.000 1.141 227 W CB 2.281 31.174 29.460 -0.944 0.000 1.445 227 W HN 0.785 nan 8.180 nan 0.000 0.560 228 T N -1.210 113.183 114.554 -0.269 0.000 2.901 228 T HA 0.830 5.202 4.350 0.036 0.000 0.293 228 T C -0.791 173.753 174.700 -0.261 0.000 1.084 228 T CA -1.118 60.742 62.100 -0.401 0.000 1.008 228 T CB 2.378 70.838 68.868 -0.679 0.000 1.170 228 T HN 0.451 nan 8.240 nan 0.000 0.509 229 R N 0.113 120.467 120.500 -0.245 0.000 2.892 229 R HA 0.692 5.053 4.340 0.036 0.000 0.265 229 R C -0.438 175.768 176.300 -0.155 0.000 1.025 229 R CA -0.757 55.236 56.100 -0.178 0.000 0.982 229 R CB 1.756 31.963 30.300 -0.155 0.000 1.185 229 R HN 0.970 nan 8.270 nan 0.000 0.484 230 S N 0.024 115.656 115.700 -0.112 0.000 3.667 230 S HA -0.095 4.397 4.470 0.036 0.000 0.405 230 S C -2.241 172.305 174.600 -0.091 0.000 0.913 230 S CA 0.157 58.307 58.200 -0.084 0.000 1.288 230 S CB -1.672 61.491 63.200 -0.062 0.000 0.905 230 S HN 0.517 nan 8.310 nan 0.000 0.550 231 P HA 0.579 nan 4.420 nan 0.000 0.283 231 P C -0.051 177.172 177.300 -0.128 0.000 1.278 231 P CA -1.118 61.929 63.100 -0.089 0.000 0.834 231 P CB 0.658 32.322 31.700 -0.059 0.000 1.150 232 L N 1.345 122.511 121.223 -0.094 0.000 2.562 232 L HA 0.219 4.581 4.340 0.036 0.000 0.271 232 L C -0.499 176.317 176.870 -0.091 0.000 1.167 232 L CA 0.759 55.546 54.840 -0.088 0.000 0.917 232 L CB -1.342 40.677 42.059 -0.065 0.000 1.187 232 L HN 0.177 nan 8.230 nan 0.000 0.482 233 I N 4.794 125.242 120.570 -0.204 0.000 2.607 233 I HA 0.327 4.518 4.170 0.036 0.000 0.290 233 I C -0.658 175.039 176.117 -0.700 0.000 1.129 233 I CA -0.581 60.458 61.300 -0.435 0.000 1.042 233 I CB 2.108 39.729 38.000 -0.633 0.000 1.242 233 I HN 0.531 nan 8.210 nan 0.000 0.421 234 E N 6.134 125.722 120.200 -1.020 0.000 2.166 234 E HA 0.451 4.823 4.350 0.036 0.000 0.275 234 E C -1.793 174.097 176.600 -1.183 0.000 0.941 234 E CA -0.558 54.788 56.400 -1.756 0.000 0.784 234 E CB 1.461 29.864 29.700 -2.163 0.000 1.115 234 E HN 0.476 nan 8.360 nan 0.000 0.399 235 Y N 2.035 121.636 120.300 -1.164 0.000 2.570 235 Y HA 0.663 5.237 4.550 0.041 0.000 0.345 235 Y C -1.735 173.702 175.900 -0.772 0.000 1.014 235 Y CA -1.155 56.495 58.100 -0.750 0.000 1.063 235 Y CB 0.987 39.276 38.460 -0.284 0.000 1.272 235 Y HN 0.344 nan 8.280 nan 0.000 0.477 236 Y N 0.194 120.378 120.300 -0.194 0.000 2.504 236 Y HA 0.637 5.209 4.550 0.037 0.000 0.344 236 Y C -1.262 174.764 175.900 0.211 0.000 1.023 236 Y CA -1.412 56.609 58.100 -0.131 0.000 1.020 236 Y CB 2.716 40.888 38.460 -0.479 0.000 1.282 236 Y HN 0.569 nan 8.280 nan 0.000 0.454 237 V N 3.760 123.858 119.914 0.308 0.000 2.380 237 V HA 0.294 4.435 4.120 0.036 0.000 0.272 237 V C -0.859 175.375 176.094 0.232 0.000 1.011 237 V CA -0.822 61.566 62.300 0.147 0.000 0.826 237 V CB 1.110 32.783 31.823 -0.250 0.000 1.040 237 V HN 0.552 nan 8.190 nan 0.000 0.441 238 V N 3.693 123.823 119.914 0.360 0.000 2.432 238 V HA 0.269 4.411 4.120 0.036 0.000 0.271 238 V C 0.782 177.147 176.094 0.452 0.000 1.046 238 V CA 0.048 62.561 62.300 0.355 0.000 0.945 238 V CB 1.349 33.334 31.823 0.270 0.000 0.992 238 V HN 0.752 nan 8.190 nan 0.000 0.471 239 D N 1.810 122.415 120.400 0.342 0.000 2.262 239 D HA 0.116 4.778 4.640 0.036 0.000 0.212 239 D C 0.954 177.382 176.300 0.213 0.000 0.964 239 D CA 0.866 55.058 54.000 0.321 0.000 0.875 239 D CB 0.800 41.761 40.800 0.268 0.000 0.996 239 D HN 0.564 nan 8.370 nan 0.000 0.497 240 S N -1.755 114.027 115.700 0.137 0.000 2.671 240 S HA 0.667 5.159 4.470 0.036 0.000 0.277 240 S C -1.872 172.981 174.600 0.422 0.000 1.165 240 S CA -0.844 57.351 58.200 -0.010 0.000 0.822 240 S CB 0.826 63.842 63.200 -0.306 0.000 1.150 240 S HN 0.205 nan 8.310 nan 0.000 0.479 241 W N -0.443 121.158 121.300 0.502 0.000 2.894 241 W HA 0.806 5.486 4.660 0.034 0.000 0.424 241 W C 0.054 176.976 176.519 0.671 0.000 1.072 241 W CA -0.328 57.426 57.345 0.682 0.000 1.194 241 W CB -0.116 29.622 29.460 0.464 0.000 1.471 241 W HN 0.840 nan 8.180 nan 0.000 0.608 242 G N -0.226 109.045 108.800 0.785 0.000 3.306 242 G HA2 0.357 4.339 3.960 0.036 0.000 0.202 242 G HA3 0.357 4.339 3.960 0.036 0.000 0.202 242 G C 0.591 175.765 174.900 0.456 0.000 1.673 242 G CA 0.295 45.653 45.100 0.429 0.000 0.776 242 G HN 0.900 nan 8.290 nan 0.000 0.740 243 T N -2.653 112.129 114.554 0.380 0.000 3.129 243 T HA 0.250 4.622 4.350 0.036 0.000 0.251 243 T C -0.113 174.844 174.700 0.429 0.000 1.117 243 T CA 0.295 62.597 62.100 0.338 0.000 1.034 243 T CB -0.201 68.801 68.868 0.223 0.000 0.968 243 T HN 0.257 nan 8.240 nan 0.000 0.526 244 Y N 1.307 121.816 120.300 0.349 0.000 2.406 244 Y HA 0.579 5.150 4.550 0.035 0.000 0.340 244 Y C -0.579 175.354 175.900 0.054 0.000 0.975 244 Y CA -2.057 56.160 58.100 0.195 0.000 1.056 244 Y CB 1.580 40.137 38.460 0.162 0.000 1.210 244 Y HN -0.026 nan 8.280 nan 0.000 0.448 245 R N 7.768 127.737 120.500 -0.886 0.000 2.229 245 R HA 0.482 4.843 4.340 0.036 0.000 0.332 245 R C -2.762 172.695 176.300 -1.406 0.000 0.989 245 R CA -2.061 53.228 56.100 -1.353 0.000 0.842 245 R CB 0.901 30.493 30.300 -1.181 0.000 1.119 245 R HN 0.446 nan 8.270 nan 0.000 0.456 246 P HA 0.072 nan 4.420 nan 0.000 0.271 246 P C -0.848 175.745 177.300 -1.178 0.000 1.220 246 P CA 0.013 62.407 63.100 -1.177 0.000 0.768 246 P CB 1.456 32.306 31.700 -1.417 0.000 0.848 247 T N -0.115 113.743 114.554 -1.159 0.000 2.716 247 T HA 0.864 5.236 4.350 0.036 0.000 0.286 247 T C -0.011 173.933 174.700 -1.260 0.000 1.052 247 T CA -0.389 60.789 62.100 -1.536 0.000 1.024 247 T CB 1.907 70.085 68.868 -1.150 0.000 1.349 247 T HN 0.514 nan 8.240 nan 0.000 0.525 248 G N -0.130 107.952 108.800 -1.197 0.000 2.696 248 G HA2 0.502 4.484 3.960 0.036 0.000 0.151 248 G HA3 0.502 4.484 3.960 0.036 0.000 0.151 248 G C -0.532 174.298 174.900 -0.117 0.000 1.197 248 G CA 0.127 44.959 45.100 -0.446 0.000 1.053 248 G HN 1.201 nan 8.290 nan 0.000 0.546 249 T N -0.554 114.035 114.554 0.058 0.000 2.761 249 T HA 0.462 4.834 4.350 0.036 0.000 0.296 249 T C -0.358 174.520 174.700 0.297 0.000 0.934 249 T CA -0.360 61.827 62.100 0.144 0.000 1.091 249 T CB 0.238 69.152 68.868 0.077 0.000 0.896 249 T HN 0.580 nan 8.240 nan 0.000 0.515 250 Y N 5.235 125.666 120.300 0.218 0.000 2.526 250 Y HA 0.273 4.844 4.550 0.036 0.000 0.330 250 Y C 1.054 176.950 175.900 -0.006 0.000 1.156 250 Y CA -0.079 58.096 58.100 0.125 0.000 1.419 250 Y CB 0.790 39.313 38.460 0.105 0.000 1.250 250 Y HN 0.663 nan 8.280 nan 0.000 0.540 251 K N 4.005 123.975 120.400 -0.718 0.000 2.367 251 K HA 0.459 4.801 4.320 0.036 0.000 0.198 251 K C 0.691 176.840 176.600 -0.753 0.000 1.132 251 K CA 0.748 56.700 56.287 -0.558 0.000 0.941 251 K CB 0.623 32.890 32.500 -0.389 0.000 1.052 251 K HN 0.912 nan 8.250 nan 0.000 0.507 252 G N 0.611 108.659 108.800 -1.252 0.000 2.398 252 G HA2 0.121 4.103 3.960 0.036 0.000 0.251 252 G HA3 0.121 4.103 3.960 0.036 0.000 0.251 252 G C -1.228 173.386 174.900 -0.477 0.000 1.277 252 G CA -0.102 44.585 45.100 -0.688 0.000 0.927 252 G HN 0.151 nan 8.290 nan 0.000 0.477 253 T N -3.196 111.260 114.554 -0.164 0.000 2.838 253 T HA 0.846 5.217 4.350 0.036 0.000 0.292 253 T C -1.373 173.317 174.700 -0.018 0.000 1.113 253 T CA -0.271 61.797 62.100 -0.052 0.000 1.008 253 T CB 1.740 70.644 68.868 0.060 0.000 1.259 253 T HN 2.096 nan 8.240 nan 0.000 0.520 254 V N 0.801 120.738 119.914 0.038 0.000 2.817 254 V HA 0.741 4.882 4.120 0.036 0.000 0.303 254 V C -1.616 174.520 176.094 0.069 0.000 1.151 254 V CA -0.822 61.479 62.300 0.000 0.000 0.929 254 V CB 2.046 33.793 31.823 -0.126 0.000 1.030 254 V HN 1.291 nan 8.190 nan 0.000 0.427 255 K N 4.557 124.974 120.400 0.028 0.000 2.183 255 K HA 0.848 5.190 4.320 0.036 0.000 0.274 255 K C -0.772 175.844 176.600 0.027 0.000 1.009 255 K CA 0.329 56.656 56.287 0.066 0.000 0.888 255 K CB 1.588 34.111 32.500 0.038 0.000 1.078 255 K HN 0.899 nan 8.250 nan 0.000 0.459 256 S N 3.533 119.308 115.700 0.125 0.000 2.548 256 S HA 0.256 4.748 4.470 0.036 0.000 0.278 256 S C -1.465 173.257 174.600 0.203 0.000 1.150 256 S CA -0.555 57.691 58.200 0.076 0.000 0.907 256 S CB 0.563 63.679 63.200 -0.141 0.000 1.108 256 S HN 0.848 nan 8.310 nan 0.000 0.459 257 D N 2.954 123.431 120.400 0.127 0.000 2.686 257 D HA -0.192 4.470 4.640 0.036 0.000 0.235 257 D C 1.023 177.395 176.300 0.121 0.000 1.160 257 D CA 1.654 55.733 54.000 0.132 0.000 0.645 257 D CB -1.570 39.337 40.800 0.179 0.000 1.039 257 D HN 1.611 nan 8.370 nan 0.000 0.423 258 G N -1.243 107.608 108.800 0.086 0.000 2.189 258 G HA2 -0.218 3.764 3.960 0.036 0.000 0.267 258 G HA3 -0.218 3.764 3.960 0.036 0.000 0.267 258 G C 0.580 175.507 174.900 0.045 0.000 0.975 258 G CA 0.740 45.873 45.100 0.055 0.000 0.644 258 G HN 0.955 nan 8.290 nan 0.000 0.537 259 G N -1.476 107.369 108.800 0.074 0.000 2.511 259 G HA2 0.704 4.685 3.960 0.036 0.000 0.318 259 G HA3 0.704 4.685 3.960 0.036 0.000 0.318 259 G C -0.612 174.273 174.900 -0.026 0.000 1.210 259 G CA 0.331 45.406 45.100 -0.042 0.000 0.969 259 G HN 0.597 nan 8.290 nan 0.000 0.484 260 T N 0.430 114.907 114.554 -0.128 0.000 2.807 260 T HA 0.534 4.905 4.350 0.036 0.000 0.279 260 T C -1.378 173.238 174.700 -0.140 0.000 0.993 260 T CA -0.021 62.068 62.100 -0.020 0.000 0.970 260 T CB 0.987 69.865 68.868 0.016 0.000 0.950 260 T HN 0.329 nan 8.240 nan 0.000 0.441 261 Y N 0.799 121.161 120.300 0.102 0.000 2.429 261 Y HA 0.405 4.976 4.550 0.036 0.000 0.342 261 Y C 0.332 176.266 175.900 0.055 0.000 1.004 261 Y CA -1.238 56.943 58.100 0.135 0.000 1.075 261 Y CB 1.225 39.825 38.460 0.234 0.000 1.214 261 Y HN 0.512 nan 8.280 nan 0.000 0.455 262 D N 2.957 123.450 120.400 0.155 0.000 2.256 262 D HA 0.332 4.993 4.640 0.036 0.000 0.250 262 D C -0.358 175.771 176.300 -0.285 0.000 1.093 262 D CA 0.055 54.007 54.000 -0.079 0.000 0.882 262 D CB 1.502 42.197 40.800 -0.176 0.000 1.185 262 D HN 0.395 nan 8.370 nan 0.000 0.437 263 I N 2.719 123.019 120.570 -0.451 0.000 2.331 263 I HA 0.232 4.424 4.170 0.036 0.000 0.292 263 I C -0.531 175.238 176.117 -0.580 0.000 0.998 263 I CA -0.505 60.576 61.300 -0.364 0.000 1.267 263 I CB 0.467 38.240 38.000 -0.379 0.000 1.386 263 I HN 0.217 nan 8.210 nan 0.000 0.476 264 Y N 3.077 123.360 120.300 -0.028 0.000 2.665 264 Y HA 0.593 5.164 4.550 0.036 0.000 0.336 264 Y C 0.180 176.088 175.900 0.014 0.000 1.085 264 Y CA -0.895 57.178 58.100 -0.044 0.000 1.096 264 Y CB 2.047 40.448 38.460 -0.097 0.000 1.301 264 Y HN 0.289 nan 8.280 nan 0.000 0.493 265 T N 0.846 115.535 114.554 0.225 0.000 2.909 265 T HA 0.686 5.057 4.350 0.036 0.000 0.299 265 T C -1.238 173.568 174.700 0.178 0.000 1.073 265 T CA -0.699 61.521 62.100 0.200 0.000 0.999 265 T CB 1.251 70.148 68.868 0.049 0.000 1.098 265 T HN 0.767 nan 8.240 nan 0.000 0.477 266 T N -0.219 114.456 114.554 0.202 0.000 2.923 266 T HA 0.700 5.072 4.350 0.036 0.000 0.311 266 T C -0.784 173.921 174.700 0.008 0.000 1.183 266 T CA -0.741 61.422 62.100 0.105 0.000 1.020 266 T CB 1.714 70.665 68.868 0.137 0.000 1.165 266 T HN 0.434 nan 8.240 nan 0.000 0.482 267 T N 2.619 117.106 114.554 -0.112 0.000 2.888 267 T HA 0.743 5.115 4.350 0.036 0.000 0.284 267 T C -0.460 173.916 174.700 -0.540 0.000 1.017 267 T CA -0.988 60.909 62.100 -0.339 0.000 1.022 267 T CB 1.068 69.728 68.868 -0.348 0.000 1.013 267 T HN 0.512 nan 8.240 nan 0.000 0.465 268 R N 1.371 121.342 120.500 -0.882 0.000 2.673 268 R HA 0.501 4.863 4.340 0.036 0.000 0.281 268 R C -1.764 173.950 176.300 -0.977 0.000 0.991 268 R CA -0.718 54.861 56.100 -0.868 0.000 0.896 268 R CB 2.141 31.939 30.300 -0.837 0.000 1.201 268 R HN 0.663 nan 8.270 nan 0.000 0.457 269 Y N 0.380 120.520 120.300 -0.267 0.000 2.457 269 Y HA 0.311 4.883 4.550 0.036 0.000 0.343 269 Y C 0.673 176.534 175.900 -0.066 0.000 0.994 269 Y CA -1.073 56.939 58.100 -0.148 0.000 1.031 269 Y CB 1.553 39.958 38.460 -0.091 0.000 1.246 269 Y HN 0.639 nan 8.280 nan 0.000 0.449 270 N N 0.162 118.942 118.700 0.134 0.000 2.725 270 N HA -0.190 4.572 4.740 0.036 0.000 0.249 270 N C -0.772 174.808 175.510 0.117 0.000 1.103 270 N CA 0.954 54.072 53.050 0.114 0.000 0.707 270 N CB -0.614 37.930 38.487 0.095 0.000 1.043 270 N HN 0.739 nan 8.380 nan 0.000 0.553 271 A N 0.148 123.059 122.820 0.152 0.000 2.423 271 A HA 0.751 5.092 4.320 0.036 0.000 0.304 271 A C -2.450 175.265 177.584 0.217 0.000 1.104 271 A CA -1.400 50.743 52.037 0.177 0.000 0.757 271 A CB 1.396 20.499 19.000 0.173 0.000 1.313 271 A HN -0.129 nan 8.150 nan 0.000 0.423 272 P HA 0.109 nan 4.420 nan 0.000 0.261 272 P C -0.073 177.209 177.300 -0.031 0.000 1.173 272 P CA 0.781 63.895 63.100 0.024 0.000 0.760 272 P CB 0.680 32.367 31.700 -0.023 0.000 0.783 273 S N 2.413 117.979 115.700 -0.222 0.000 2.720 273 S HA 0.434 4.926 4.470 0.036 0.000 0.287 273 S C 1.065 175.185 174.600 -0.799 0.000 1.168 273 S CA -0.779 57.049 58.200 -0.620 0.000 0.832 273 S CB 0.638 63.439 63.200 -0.665 0.000 1.166 273 S HN 0.348 nan 8.310 nan 0.000 0.493 274 I N -1.454 118.342 120.570 -1.290 0.000 2.928 274 I HA 0.284 4.476 4.170 0.036 0.000 0.266 274 I C 0.418 176.211 176.117 -0.539 0.000 1.234 274 I CA 1.026 61.776 61.300 -0.915 0.000 1.483 274 I CB -0.339 36.982 38.000 -1.131 0.000 1.097 274 I HN 0.352 nan 8.210 nan 0.000 0.455 275 D N 1.939 122.052 120.400 -0.479 0.000 2.342 275 D HA 0.378 5.039 4.640 0.036 0.000 0.221 275 D C 0.651 176.838 176.300 -0.187 0.000 1.101 275 D CA 0.771 54.605 54.000 -0.276 0.000 0.837 275 D CB 0.759 41.425 40.800 -0.224 0.000 0.938 275 D HN 0.612 nan 8.370 nan 0.000 0.508 276 G N 1.361 110.040 108.800 -0.202 0.000 2.379 276 G HA2 -0.094 3.888 3.960 0.036 0.000 0.609 276 G HA3 -0.094 3.888 3.960 0.036 0.000 0.609 276 G C -0.107 174.741 174.900 -0.087 0.000 1.484 276 G CA -0.467 44.565 45.100 -0.114 0.000 0.921 276 G HN -0.008 nan 8.290 nan 0.000 0.658 277 D N -0.169 120.205 120.400 -0.043 0.000 2.390 277 D HA 0.001 4.663 4.640 0.036 0.000 0.235 277 D C 0.763 177.094 176.300 0.052 0.000 1.040 277 D CA 0.490 54.491 54.000 0.003 0.000 0.923 277 D CB 0.172 40.992 40.800 0.033 0.000 0.886 277 D HN 0.381 nan 8.370 nan 0.000 0.532 278 R N 0.561 121.094 120.500 0.054 0.000 2.850 278 R HA 0.295 4.656 4.340 0.036 0.000 0.266 278 R C -0.555 175.802 176.300 0.095 0.000 1.782 278 R CA -0.168 55.981 56.100 0.081 0.000 1.310 278 R CB 0.918 31.254 30.300 0.061 0.000 1.337 278 R HN 0.258 nan 8.270 nan 0.000 0.546 279 T N -2.621 112.029 114.554 0.161 0.000 2.716 279 T HA 0.540 4.912 4.350 0.036 0.000 0.286 279 T C -0.217 174.603 174.700 0.200 0.000 1.052 279 T CA -0.714 61.499 62.100 0.187 0.000 1.024 279 T CB 2.448 71.439 68.868 0.205 0.000 1.349 279 T HN 0.013 nan 8.240 nan 0.000 0.525 280 T N 1.979 116.643 114.554 0.183 0.000 2.890 280 T HA 0.702 5.074 4.350 0.036 0.000 0.295 280 T C -1.507 173.235 174.700 0.070 0.000 0.993 280 T CA -0.584 61.514 62.100 -0.005 0.000 0.979 280 T CB -0.140 68.747 68.868 0.031 0.000 0.967 280 T HN 0.626 nan 8.240 nan 0.000 0.441 281 F N -0.339 119.534 119.950 -0.128 0.000 2.686 281 F HA 0.758 5.308 4.527 0.039 0.000 0.311 281 F C -0.378 175.309 175.800 -0.188 0.000 1.128 281 F CA -1.178 56.745 58.000 -0.129 0.000 0.946 281 F CB 0.677 39.641 39.000 -0.060 0.000 1.336 281 F HN 0.196 nan 8.300 nan 0.000 0.457 282 T N 1.053 115.588 114.554 -0.031 0.000 2.918 282 T HA 0.463 4.835 4.350 0.036 0.000 0.283 282 T C -0.829 173.810 174.700 -0.102 0.000 1.001 282 T CA -0.585 61.455 62.100 -0.102 0.000 1.041 282 T CB 1.256 70.099 68.868 -0.042 0.000 1.028 282 T HN 0.600 nan 8.240 nan 0.000 0.511 283 Q N 0.988 120.744 119.800 -0.073 0.000 2.333 283 Q HA 0.434 4.796 4.340 0.036 0.000 0.267 283 Q C -1.421 174.545 176.000 -0.056 0.000 1.012 283 Q CA -0.864 54.834 55.803 -0.174 0.000 0.824 283 Q CB 1.561 30.292 28.738 -0.012 0.000 1.290 283 Q HN 0.520 nan 8.270 nan 0.000 0.449 284 Y N 0.858 120.879 120.300 -0.466 0.000 2.341 284 Y HA 0.429 5.002 4.550 0.038 0.000 0.337 284 Y C -0.826 174.680 175.900 -0.658 0.000 1.014 284 Y CA -1.644 56.082 58.100 -0.623 0.000 1.111 284 Y CB 0.841 38.648 38.460 -1.090 0.000 1.194 284 Y HN 0.563 nan 8.280 nan 0.000 0.462 285 W N 0.473 121.630 121.300 -0.238 0.000 2.883 285 W HA 0.639 5.321 4.660 0.037 0.000 0.335 285 W C -0.648 175.974 176.519 0.171 0.000 1.083 285 W CA -0.627 56.739 57.345 0.034 0.000 1.233 285 W CB 1.988 31.510 29.460 0.102 0.000 1.412 285 W HN 0.204 nan 8.180 nan 0.000 0.490 286 S N 1.852 117.944 115.700 0.653 0.000 2.530 286 S HA 0.664 5.155 4.470 0.036 0.000 0.322 286 S C -0.942 173.991 174.600 0.555 0.000 1.085 286 S CA -0.649 57.898 58.200 0.578 0.000 1.096 286 S CB 0.982 64.481 63.200 0.499 0.000 0.988 286 S HN 0.209 nan 8.310 nan 0.000 0.466 287 V N 4.294 124.514 119.914 0.510 0.000 2.444 287 V HA 0.433 4.574 4.120 0.036 0.000 0.294 287 V C 0.419 176.754 176.094 0.402 0.000 1.022 287 V CA -0.940 61.607 62.300 0.412 0.000 0.850 287 V CB 1.526 33.460 31.823 0.186 0.000 0.992 287 V HN 0.762 nan 8.190 nan 0.000 0.426 288 R N 2.547 123.287 120.500 0.401 0.000 2.640 288 R HA 0.060 4.422 4.340 0.036 0.000 0.270 288 R C 1.221 177.630 176.300 0.181 0.000 1.024 288 R CA 0.220 56.328 56.100 0.014 0.000 1.085 288 R CB 0.489 30.775 30.300 -0.023 0.000 0.963 288 R HN 0.740 nan 8.270 nan 0.000 0.426 289 Q N 0.690 120.525 119.800 0.060 0.000 2.364 289 Q HA -0.069 4.293 4.340 0.036 0.000 0.207 289 Q C 0.143 176.283 176.000 0.233 0.000 0.970 289 Q CA 1.067 56.947 55.803 0.127 0.000 0.888 289 Q CB 0.224 28.996 28.738 0.058 0.000 0.951 289 Q HN 0.627 nan 8.270 nan 0.000 0.469 290 S N -0.759 115.091 115.700 0.250 0.000 2.550 290 S HA 0.388 4.879 4.470 0.036 0.000 0.270 290 S C -1.204 173.391 174.600 -0.007 0.000 1.145 290 S CA -1.207 57.113 58.200 0.201 0.000 0.852 290 S CB 1.821 65.063 63.200 0.070 0.000 1.119 290 S HN 0.005 nan 8.310 nan 0.000 0.465 291 K N 1.387 121.550 120.400 -0.394 0.000 2.489 291 K HA 0.140 4.481 4.320 0.036 0.000 0.278 291 K C 0.377 176.856 176.600 -0.202 0.000 1.000 291 K CA -0.139 55.812 56.287 -0.558 0.000 1.012 291 K CB 0.384 32.475 32.500 -0.681 0.000 0.903 291 K HN 0.514 nan 8.250 nan 0.000 0.485 292 R N 3.416 123.846 120.500 -0.115 0.000 2.543 292 R HA 0.085 4.447 4.340 0.036 0.000 0.277 292 R C -2.015 174.263 176.300 -0.037 0.000 1.074 292 R CA -1.373 54.705 56.100 -0.037 0.000 1.076 292 R CB 0.368 30.693 30.300 0.041 0.000 0.993 292 R HN 0.424 nan 8.270 nan 0.000 0.459 293 P HA 0.011 nan 4.420 nan 0.000 0.268 293 P C -0.832 176.470 177.300 0.003 0.000 1.205 293 P CA -0.026 63.066 63.100 -0.013 0.000 0.771 293 P CB 0.975 32.658 31.700 -0.028 0.000 0.858 294 T N -2.520 112.057 114.554 0.037 0.000 2.949 294 T HA 0.639 5.011 4.350 0.036 0.000 0.287 294 T C 0.897 175.621 174.700 0.041 0.000 1.034 294 T CA -0.035 62.105 62.100 0.066 0.000 1.018 294 T CB 1.476 70.438 68.868 0.157 0.000 1.135 294 T HN 0.674 nan 8.240 nan 0.000 0.532 295 G N 0.254 109.079 108.800 0.042 0.000 2.232 295 G HA2 -0.155 3.827 3.960 0.036 0.000 0.226 295 G HA3 -0.155 3.827 3.960 0.036 0.000 0.226 295 G C 0.197 175.056 174.900 -0.068 0.000 0.996 295 G CA 0.179 45.281 45.100 0.003 0.000 0.626 295 G HN 1.053 nan 8.290 nan 0.000 0.509 296 S N -0.231 115.410 115.700 -0.098 0.000 2.715 296 S HA 0.635 5.127 4.470 0.036 0.000 0.307 296 S C -0.172 174.338 174.600 -0.151 0.000 1.119 296 S CA -0.643 57.452 58.200 -0.175 0.000 0.937 296 S CB 1.167 64.247 63.200 -0.201 0.000 1.150 296 S HN 0.425 nan 8.310 nan 0.000 0.521 297 N N 0.825 119.419 118.700 -0.176 0.000 2.513 297 N HA 0.513 5.275 4.740 0.036 0.000 0.268 297 N C -0.680 174.835 175.510 0.008 0.000 1.180 297 N CA 0.045 53.103 53.050 0.013 0.000 0.948 297 N CB 0.578 38.980 38.487 -0.142 0.000 1.083 297 N HN 0.688 nan 8.380 nan 0.000 0.455 298 A N 1.483 124.255 122.820 -0.080 0.000 2.449 298 A HA 0.718 5.060 4.320 0.036 0.000 0.302 298 A C -0.682 176.769 177.584 -0.222 0.000 1.048 298 A CA -0.661 51.224 52.037 -0.254 0.000 0.708 298 A CB 1.341 19.984 19.000 -0.595 0.000 1.274 298 A HN 0.486 nan 8.150 nan 0.000 0.410 299 T N 1.735 116.259 114.554 -0.049 0.000 2.856 299 T HA 0.616 4.987 4.350 0.036 0.000 0.283 299 T C -0.600 174.168 174.700 0.114 0.000 1.008 299 T CA -0.071 62.025 62.100 -0.007 0.000 0.997 299 T CB 0.882 69.759 68.868 0.015 0.000 0.992 299 T HN 0.439 nan 8.240 nan 0.000 0.454 300 I N 2.602 123.250 120.570 0.129 0.000 2.420 300 I HA 0.218 4.410 4.170 0.036 0.000 0.282 300 I C 0.148 176.341 176.117 0.127 0.000 1.019 300 I CA -0.557 60.843 61.300 0.167 0.000 1.130 300 I CB 1.539 39.631 38.000 0.154 0.000 1.262 300 I HN 0.558 nan 8.210 nan 0.000 0.454 301 T N 6.742 121.377 114.554 0.135 0.000 3.185 301 T HA 0.048 4.420 4.350 0.036 0.000 0.287 301 T C 0.983 175.756 174.700 0.122 0.000 1.051 301 T CA -0.186 61.964 62.100 0.083 0.000 1.051 301 T CB -0.215 68.673 68.868 0.033 0.000 1.034 301 T HN 0.393 nan 8.240 nan 0.000 0.685 302 F N 3.317 123.225 119.950 -0.070 0.000 2.202 302 F HA -0.173 4.378 4.527 0.040 0.000 0.301 302 F C 2.437 178.108 175.800 -0.214 0.000 1.082 302 F CA 1.498 59.414 58.000 -0.140 0.000 1.313 302 F CB -0.523 38.361 39.000 -0.194 0.000 1.024 302 F HN 0.550 nan 8.300 nan 0.000 0.495 303 S N -0.043 115.493 115.700 -0.273 0.000 2.399 303 S HA -0.201 4.291 4.470 0.036 0.000 0.231 303 S C 1.851 176.207 174.600 -0.407 0.000 1.022 303 S CA 1.226 59.179 58.200 -0.411 0.000 0.983 303 S CB -0.752 62.329 63.200 -0.198 0.000 0.803 303 S HN 0.431 nan 8.310 nan 0.000 0.480 304 N N 1.651 120.164 118.700 -0.311 0.000 2.223 304 N HA -0.072 4.689 4.740 0.036 0.000 0.185 304 N C 1.604 176.764 175.510 -0.584 0.000 1.016 304 N CA 1.472 54.297 53.050 -0.375 0.000 0.863 304 N CB -0.632 37.656 38.487 -0.331 0.000 0.983 304 N HN 0.658 nan 8.380 nan 0.000 0.429 305 H N -0.069 118.591 119.070 -0.684 0.000 2.333 305 H HA 0.072 4.650 4.556 0.038 0.000 0.302 305 H C 2.083 176.508 175.328 -1.505 0.000 1.075 305 H CA 0.901 56.285 56.048 -1.108 0.000 1.348 305 H CB -0.158 28.909 29.762 -1.160 0.000 1.393 305 H HN -0.027 nan 8.280 nan 0.000 0.509 306 V N 2.192 121.351 119.914 -1.259 0.000 2.332 306 V HA -0.267 3.875 4.120 0.036 0.000 0.248 306 V C 2.134 177.949 176.094 -0.466 0.000 1.055 306 V CA 1.747 63.511 62.300 -0.894 0.000 1.038 306 V CB -0.378 30.936 31.823 -0.848 0.000 0.651 306 V HN 0.470 nan 8.190 nan 0.000 0.450 307 N N 0.485 118.926 118.700 -0.432 0.000 2.106 307 N HA -0.085 4.677 4.740 0.036 0.000 0.188 307 N C 1.937 177.350 175.510 -0.162 0.000 1.029 307 N CA 1.660 54.563 53.050 -0.246 0.000 0.848 307 N CB -0.470 37.893 38.487 -0.205 0.000 1.007 307 N HN 0.488 nan 8.380 nan 0.000 0.423 308 A N 0.968 123.657 122.820 -0.219 0.000 1.933 308 A HA -0.125 4.216 4.320 0.036 0.000 0.218 308 A C 1.870 179.571 177.584 0.196 0.000 1.175 308 A CA 0.949 52.969 52.037 -0.028 0.000 0.628 308 A CB -0.805 18.140 19.000 -0.092 0.000 0.814 308 A HN 0.308 nan 8.150 nan 0.000 0.444 309 W N 0.232 121.477 121.300 -0.092 0.000 2.335 309 W HA -0.091 4.590 4.660 0.034 0.000 0.311 309 W C 2.208 178.661 176.519 -0.111 0.000 1.213 309 W CA 1.068 58.325 57.345 -0.148 0.000 1.274 309 W CB -1.123 28.203 29.460 -0.225 0.000 1.148 309 W HN 0.324 nan 8.180 nan 0.000 0.498 310 K N 0.138 120.597 120.400 0.100 0.000 2.044 310 K HA -0.185 4.157 4.320 0.036 0.000 0.210 310 K C 2.182 178.782 176.600 -0.000 0.000 1.049 310 K CA 2.152 58.451 56.287 0.020 0.000 0.927 310 K CB -0.555 31.929 32.500 -0.026 0.000 0.713 310 K HN -0.099 nan 8.250 nan 0.000 0.443 311 S N -0.108 115.591 115.700 -0.003 0.000 2.419 311 S HA -0.138 4.354 4.470 0.036 0.000 0.235 311 S C 0.743 175.207 174.600 -0.226 0.000 1.019 311 S CA 1.236 59.370 58.200 -0.110 0.000 0.982 311 S CB -0.226 62.888 63.200 -0.144 0.000 0.789 311 S HN 0.358 nan 8.310 nan 0.000 0.490 312 H N -0.618 118.408 119.070 -0.072 0.000 2.487 312 H HA 0.404 4.982 4.556 0.037 0.000 0.290 312 H C 1.326 176.584 175.328 -0.117 0.000 1.081 312 H CA 0.131 56.119 56.048 -0.099 0.000 1.116 312 H CB -0.045 29.643 29.762 -0.122 0.000 1.560 312 H HN 0.316 nan 8.280 nan 0.000 0.548 313 G N 0.680 109.463 108.800 -0.028 0.000 2.148 313 G HA2 -0.340 3.642 3.960 0.036 0.000 0.254 313 G HA3 -0.340 3.642 3.960 0.036 0.000 0.254 313 G C 0.168 175.012 174.900 -0.094 0.000 0.981 313 G CA 0.143 45.212 45.100 -0.051 0.000 0.670 313 G HN 0.333 nan 8.290 nan 0.000 0.528 314 M N 0.990 120.489 119.600 -0.168 0.000 2.055 314 M HA 0.401 4.903 4.480 0.036 0.000 0.347 314 M C -0.067 176.147 176.300 -0.144 0.000 1.123 314 M CA -0.264 54.783 55.300 -0.421 0.000 1.035 314 M CB 0.921 32.912 32.600 -1.015 0.000 1.484 314 M HN 0.220 nan 8.290 nan 0.000 0.428 315 N N 2.474 121.216 118.700 0.070 0.000 2.405 315 N HA 0.670 5.432 4.740 0.036 0.000 0.299 315 N C -1.126 174.528 175.510 0.239 0.000 1.075 315 N CA -0.656 52.479 53.050 0.142 0.000 0.884 315 N CB 1.793 40.317 38.487 0.063 0.000 1.194 315 N HN 0.487 nan 8.380 nan 0.000 0.491 316 L N 0.456 121.758 121.223 0.132 0.000 2.431 316 L HA 0.537 4.899 4.340 0.036 0.000 0.260 316 L C 1.445 178.206 176.870 -0.181 0.000 1.098 316 L CA -0.811 53.988 54.840 -0.067 0.000 0.800 316 L CB 0.587 42.514 42.059 -0.220 0.000 1.210 316 L HN 0.555 nan 8.230 nan 0.000 0.465 317 G N -0.517 108.086 108.800 -0.329 0.000 2.699 317 G HA2 0.197 4.178 3.960 0.036 0.000 0.246 317 G HA3 0.197 4.178 3.960 0.036 0.000 0.246 317 G C 0.674 175.389 174.900 -0.309 0.000 1.219 317 G CA 0.217 45.141 45.100 -0.293 0.000 0.866 317 G HN 0.748 nan 8.290 nan 0.000 0.572 318 S N -1.853 113.755 115.700 -0.154 0.000 2.512 318 S HA 0.080 4.571 4.470 0.036 0.000 0.216 318 S C 0.661 175.293 174.600 0.054 0.000 1.006 318 S CA -0.179 58.022 58.200 0.001 0.000 0.915 318 S CB -0.047 63.183 63.200 0.050 0.000 0.824 318 S HN 0.639 nan 8.310 nan 0.000 0.497 319 N N 0.593 119.259 118.700 -0.056 0.000 2.500 319 N HA 0.231 4.992 4.740 0.036 0.000 0.236 319 N C -1.573 173.909 175.510 -0.047 0.000 1.022 319 N CA -0.736 52.318 53.050 0.006 0.000 0.935 319 N CB 0.436 38.904 38.487 -0.031 0.000 1.147 319 N HN 0.305 nan 8.380 nan 0.000 0.512 320 W N 3.618 124.901 121.300 -0.027 0.000 2.345 320 W HA 0.408 5.088 4.660 0.033 0.000 0.308 320 W C 0.544 177.033 176.519 -0.051 0.000 1.273 320 W CA -0.289 57.042 57.345 -0.024 0.000 1.243 320 W CB 0.825 30.283 29.460 -0.004 0.000 1.260 320 W HN 0.444 nan 8.180 nan 0.000 0.509 321 A N 3.943 126.793 122.820 0.050 0.000 3.068 321 A HA 0.643 4.985 4.320 0.036 0.000 0.229 321 A C -0.799 176.754 177.584 -0.053 0.000 1.561 321 A CA -0.636 51.367 52.037 -0.056 0.000 0.876 321 A CB -0.432 18.438 19.000 -0.218 0.000 1.700 321 A HN 0.607 nan 8.150 nan 0.000 0.535 322 Y N -0.917 119.278 120.300 -0.175 0.000 2.607 322 Y HA 0.431 5.017 4.550 0.059 0.000 0.348 322 Y C 0.131 175.993 175.900 -0.062 0.000 1.261 322 Y CA 0.202 58.154 58.100 -0.247 0.000 1.480 322 Y CB 0.327 38.357 38.460 -0.716 0.000 1.358 322 Y HN 0.665 nan 8.280 nan 0.000 0.630 323 Q N 3.138 123.099 119.800 0.268 0.000 2.374 323 Q HA 0.586 4.948 4.340 0.036 0.000 0.250 323 Q C -2.073 174.160 176.000 0.389 0.000 0.918 323 Q CA -0.777 55.169 55.803 0.240 0.000 0.778 323 Q CB 1.694 30.599 28.738 0.277 0.000 1.328 323 Q HN 0.941 nan 8.270 nan 0.000 0.445 324 V N 0.884 120.971 119.914 0.289 0.000 3.102 324 V HA 0.714 4.856 4.120 0.036 0.000 0.312 324 V C -0.865 175.331 176.094 0.170 0.000 1.135 324 V CA -1.223 61.228 62.300 0.253 0.000 1.022 324 V CB 2.066 34.027 31.823 0.229 0.000 1.056 324 V HN 0.862 nan 8.190 nan 0.000 0.436 325 M N 3.612 123.292 119.600 0.134 0.000 2.151 325 M HA 0.790 5.292 4.480 0.036 0.000 0.349 325 M C -0.073 176.308 176.300 0.136 0.000 1.284 325 M CA -0.145 55.203 55.300 0.080 0.000 1.173 325 M CB -0.382 32.243 32.600 0.043 0.000 1.469 325 M HN 1.238 nan 8.290 nan 0.000 0.439 326 A N 3.088 125.966 122.820 0.097 0.000 2.299 326 A HA 0.863 5.204 4.320 0.036 0.000 0.332 326 A C -0.429 177.262 177.584 0.179 0.000 1.131 326 A CA -0.645 51.444 52.037 0.087 0.000 0.844 326 A CB 0.889 19.869 19.000 -0.034 0.000 1.251 326 A HN 0.643 nan 8.150 nan 0.000 0.486 327 T N 1.400 116.083 114.554 0.215 0.000 2.772 327 T HA 0.464 4.836 4.350 0.036 0.000 0.288 327 T C -0.423 174.251 174.700 -0.043 0.000 0.994 327 T CA -0.190 62.065 62.100 0.258 0.000 0.951 327 T CB 0.581 69.723 68.868 0.458 0.000 0.933 327 T HN 0.692 nan 8.240 nan 0.000 0.447 328 E N 2.344 122.461 120.200 -0.138 0.000 2.244 328 E HA 0.737 5.109 4.350 0.036 0.000 0.266 328 E C -0.433 175.631 176.600 -0.894 0.000 0.914 328 E CA -0.841 55.234 56.400 -0.542 0.000 0.794 328 E CB 1.547 31.114 29.700 -0.221 0.000 1.210 328 E HN 0.719 nan 8.360 nan 0.000 0.414 329 G N 1.381 109.241 108.800 -1.567 0.000 2.694 329 G HA2 0.494 4.476 3.960 0.036 0.000 0.290 329 G HA3 0.494 4.476 3.960 0.036 0.000 0.290 329 G C -2.205 172.453 174.900 -0.404 0.000 1.386 329 G CA -0.511 44.022 45.100 -0.945 0.000 0.872 329 G HN 0.401 nan 8.290 nan 0.000 0.475 330 Y N -0.100 120.071 120.300 -0.214 0.000 2.399 330 Y HA 0.358 4.928 4.550 0.033 0.000 0.327 330 Y C 0.306 176.231 175.900 0.041 0.000 1.111 330 Y CA -0.620 57.442 58.100 -0.064 0.000 1.047 330 Y CB 1.516 39.916 38.460 -0.101 0.000 1.259 330 Y HN 0.810 nan 8.280 nan 0.000 0.434 331 Q N 2.640 122.183 119.800 -0.429 0.000 2.453 331 Q HA -0.185 4.176 4.340 0.036 0.000 0.294 331 Q C -0.563 175.409 176.000 -0.046 0.000 1.295 331 Q CA 1.395 57.002 55.803 -0.327 0.000 0.853 331 Q CB -1.381 27.038 28.738 -0.533 0.000 1.193 331 Q HN 0.706 nan 8.270 nan 0.000 0.461 332 S N -2.705 113.083 115.700 0.146 0.000 2.776 332 S HA 0.830 5.322 4.470 0.036 0.000 0.292 332 S C -0.531 174.270 174.600 0.336 0.000 1.187 332 S CA -0.656 57.695 58.200 0.251 0.000 0.834 332 S CB 2.724 66.153 63.200 0.382 0.000 1.199 332 S HN 0.074 nan 8.310 nan 0.000 0.514 333 S N -1.303 114.441 115.700 0.073 0.000 2.632 333 S HA 1.034 5.526 4.470 0.036 0.000 0.289 333 S C -0.061 173.899 174.600 -1.066 0.000 1.115 333 S CA -0.141 57.807 58.200 -0.419 0.000 0.889 333 S CB 1.463 64.502 63.200 -0.268 0.000 1.116 333 S HN 1.686 nan 8.310 nan 0.000 0.486 334 G N 0.356 108.140 108.800 -1.694 0.000 2.324 334 G HA2 0.480 4.462 3.960 0.036 0.000 0.293 334 G HA3 0.480 4.462 3.960 0.036 0.000 0.293 334 G C -1.801 172.218 174.900 -1.468 0.000 1.297 334 G CA -0.578 43.491 45.100 -1.717 0.000 0.853 334 G HN 0.735 nan 8.290 nan 0.000 0.535 335 S N -0.917 114.259 115.700 -0.873 0.000 2.569 335 S HA 0.918 5.410 4.470 0.036 0.000 0.280 335 S C -0.363 174.294 174.600 0.095 0.000 1.111 335 S CA -0.047 58.006 58.200 -0.245 0.000 0.887 335 S CB 1.805 64.936 63.200 -0.115 0.000 1.095 335 S HN 1.855 nan 8.310 nan 0.000 0.476 336 S N 1.550 117.475 115.700 0.376 0.000 2.556 336 S HA 0.718 5.210 4.470 0.036 0.000 0.271 336 S C -1.648 173.117 174.600 0.275 0.000 1.135 336 S CA -0.847 57.625 58.200 0.453 0.000 0.858 336 S CB 1.802 65.437 63.200 0.725 0.000 1.114 336 S HN 0.589 nan 8.310 nan 0.000 0.468 337 N N 1.208 120.021 118.700 0.188 0.000 2.500 337 N HA 0.519 5.281 4.740 0.036 0.000 0.291 337 N C -1.938 173.544 175.510 -0.047 0.000 1.092 337 N CA -0.241 52.834 53.050 0.042 0.000 0.890 337 N CB 1.997 40.526 38.487 0.071 0.000 1.466 337 N HN 0.603 nan 8.380 nan 0.000 0.507 338 V N 2.037 121.759 119.914 -0.320 0.000 2.789 338 V HA 0.580 4.722 4.120 0.036 0.000 0.311 338 V C -0.265 175.748 176.094 -0.135 0.000 1.073 338 V CA -0.539 61.620 62.300 -0.234 0.000 0.921 338 V CB 2.116 33.671 31.823 -0.447 0.000 1.009 338 V HN 0.634 nan 8.190 nan 0.000 0.426 339 T N 3.171 117.790 114.554 0.109 0.000 2.809 339 T HA 0.531 4.902 4.350 0.036 0.000 0.284 339 T C -0.432 174.456 174.700 0.313 0.000 0.992 339 T CA -0.417 61.797 62.100 0.191 0.000 0.957 339 T CB 1.620 70.602 68.868 0.190 0.000 0.942 339 T HN 0.342 nan 8.240 nan 0.000 0.439 340 V N 5.550 125.608 119.914 0.241 0.000 2.498 340 V HA 0.532 4.674 4.120 0.036 0.000 0.279 340 V C -0.109 176.117 176.094 0.220 0.000 1.048 340 V CA -0.556 61.849 62.300 0.174 0.000 0.967 340 V CB 0.421 32.289 31.823 0.076 0.000 0.988 340 V HN 0.805 nan 8.190 nan 0.000 0.473 341 W N 2.766 124.154 121.300 0.148 0.000 3.021 341 W HA 0.756 5.438 4.660 0.035 0.000 0.337 341 W C 0.510 177.107 176.519 0.130 0.000 1.171 341 W CA -0.524 56.880 57.345 0.097 0.000 1.060 341 W CB 1.067 30.549 29.460 0.036 0.000 1.472 341 W HN 0.604 nan 8.180 nan 0.000 0.594 342 G N 0.626 109.707 108.800 0.468 0.000 2.688 342 G HA2 0.286 4.268 3.960 0.036 0.000 0.214 342 G HA3 0.286 4.268 3.960 0.036 0.000 0.214 342 G C -0.448 174.712 174.900 0.435 0.000 1.211 342 G CA 0.244 45.540 45.100 0.327 0.000 0.853 342 G HN 0.314 nan 8.290 nan 0.000 0.591 343 S N -1.493 114.491 115.700 0.472 0.000 2.556 343 S HA 0.593 5.085 4.470 0.036 0.000 0.271 343 S C -1.289 173.462 174.600 0.252 0.000 1.135 343 S CA -0.436 58.029 58.200 0.443 0.000 0.858 343 S CB 2.476 65.852 63.200 0.293 0.000 1.114 343 S HN 0.196 nan 8.310 nan 0.000 0.468 344 V N 2.891 122.907 119.914 0.170 0.000 2.555 344 V HA 0.564 4.705 4.120 0.036 0.000 0.302 344 V C -1.103 175.141 176.094 0.251 0.000 1.038 344 V CA -0.682 61.608 62.300 -0.016 0.000 0.887 344 V CB 1.434 33.082 31.823 -0.292 0.000 0.991 344 V HN 0.805 nan 8.190 nan 0.000 0.434 345 F N 5.698 125.736 119.950 0.147 0.000 2.361 345 F HA 0.521 5.069 4.527 0.036 0.000 0.364 345 F C -0.704 175.252 175.800 0.260 0.000 1.117 345 F CA -1.462 56.677 58.000 0.232 0.000 1.071 345 F CB 0.754 39.898 39.000 0.239 0.000 1.188 345 F HN 0.644 nan 8.300 nan 0.000 0.464 346 W N 8.294 129.447 121.300 -0.245 0.000 2.532 346 W HA 0.494 5.176 4.660 0.037 0.000 0.321 346 W C -1.614 174.683 176.519 -0.370 0.000 1.037 346 W CA -0.885 56.268 57.345 -0.320 0.000 1.220 346 W CB 1.763 31.116 29.460 -0.179 0.000 1.361 346 W HN 0.606 nan 8.180 nan 0.000 0.468 347 E N 8.306 127.863 120.200 -1.073 0.000 2.235 347 E HA 0.332 4.704 4.350 0.036 0.000 0.252 347 E C -2.084 173.868 176.600 -1.080 0.000 0.886 347 E CA -2.374 53.513 56.400 -0.855 0.000 0.767 347 E CB 2.010 31.501 29.700 -0.348 0.000 1.205 347 E HN 0.135 nan 8.360 nan 0.000 0.421 348 P HA 0.020 nan 4.420 nan 0.000 0.236 348 P C -0.421 176.724 177.300 -0.258 0.000 1.177 348 P CA 0.085 62.813 63.100 -0.619 0.000 0.773 348 P CB 0.192 31.739 31.700 -0.255 0.000 0.878 349 K N 0.311 120.554 120.400 -0.262 0.000 3.077 349 K HA -0.127 4.215 4.320 0.036 0.000 0.264 349 K C 0.856 177.495 176.600 0.065 0.000 1.008 349 K CA 0.736 56.989 56.287 -0.056 0.000 0.740 349 K CB -2.269 30.228 32.500 -0.006 0.000 1.273 349 K HN 0.314 nan 8.250 nan 0.000 0.477 350 S N -1.521 114.096 115.700 -0.138 0.000 2.486 350 S HA 0.147 4.639 4.470 0.036 0.000 0.220 350 S C 0.476 175.090 174.600 0.025 0.000 1.011 350 S CA 0.657 58.881 58.200 0.040 0.000 0.921 350 S CB -0.345 62.914 63.200 0.097 0.000 0.785 350 S HN 0.551 nan 8.310 nan 0.000 0.517 351 Y N -2.085 117.932 120.300 -0.473 0.000 2.750 351 Y HA 0.657 5.229 4.550 0.037 0.000 0.335 351 Y C -1.162 173.905 175.900 -1.389 0.000 1.252 351 Y CA -2.429 55.019 58.100 -1.088 0.000 1.064 351 Y CB 0.086 38.309 38.460 -0.395 0.000 1.321 351 Y HN -0.093 nan 8.280 nan 0.000 0.451 352 F N 4.164 123.412 119.950 -1.170 0.000 2.487 352 F HA 0.313 4.861 4.527 0.036 0.000 0.364 352 F C -0.249 175.601 175.800 0.085 0.000 1.126 352 F CA -0.682 57.118 58.000 -0.334 0.000 1.135 352 F CB -0.148 38.905 39.000 0.087 0.000 1.127 352 F HN 0.617 nan 8.300 nan 0.000 0.559 353 N N 8.999 127.735 118.700 0.059 0.000 2.501 353 N HA 0.322 5.084 4.740 0.036 0.000 0.245 353 N C -2.146 173.252 175.510 -0.187 0.000 0.974 353 N CA -2.502 50.529 53.050 -0.031 0.000 0.941 353 N CB 1.538 40.084 38.487 0.097 0.000 1.122 353 N HN 0.284 nan 8.380 nan 0.000 0.507 354 P HA 0.012 nan 4.420 nan 0.000 0.233 354 P C 0.444 177.673 177.300 -0.119 0.000 1.167 354 P CA 0.581 63.401 63.100 -0.467 0.000 0.770 354 P CB 0.411 31.769 31.700 -0.570 0.000 0.837 355 S N -0.352 115.309 115.700 -0.064 0.000 2.446 355 S HA -0.037 4.454 4.470 0.036 0.000 0.225 355 S C 1.727 176.295 174.600 -0.053 0.000 1.016 355 S CA 1.613 59.790 58.200 -0.039 0.000 0.943 355 S CB -0.907 62.283 63.200 -0.017 0.000 0.786 355 S HN 0.377 nan 8.310 nan 0.000 0.508 356 T N -2.858 111.691 114.554 -0.009 0.000 2.985 356 T HA 0.318 4.689 4.350 0.036 0.000 0.254 356 T C -0.175 174.247 174.700 -0.464 0.000 1.021 356 T CA -0.389 61.602 62.100 -0.181 0.000 0.957 356 T CB -0.033 68.829 68.868 -0.010 0.000 1.047 356 T HN 0.370 nan 8.240 nan 0.000 0.511 357 W N 0.765 122.057 121.300 -0.013 0.000 3.031 357 W HA 0.715 5.397 4.660 0.036 0.000 0.337 357 W C -0.643 175.900 176.519 0.040 0.000 1.187 357 W CA -0.846 56.411 57.345 -0.147 0.000 1.166 357 W CB 1.596 30.789 29.460 -0.445 0.000 1.437 357 W HN 0.022 nan 8.180 nan 0.000 0.551 358 E N 1.459 121.758 120.200 0.165 0.000 2.340 358 E HA 0.452 4.824 4.350 0.036 0.000 0.273 358 E C -1.391 175.314 176.600 0.175 0.000 0.891 358 E CA -0.879 55.666 56.400 0.241 0.000 0.757 358 E CB 1.564 31.333 29.700 0.115 0.000 1.231 358 E HN 0.382 nan 8.360 nan 0.000 0.439 359 K N 1.984 122.492 120.400 0.180 0.000 2.263 359 K HA 0.459 4.801 4.320 0.036 0.000 0.272 359 K C -0.453 176.198 176.600 0.084 0.000 1.033 359 K CA -0.507 55.854 56.287 0.124 0.000 0.884 359 K CB 1.600 34.094 32.500 -0.009 0.000 1.107 359 K HN 0.529 nan 8.250 nan 0.000 0.460 360 A N 2.983 125.806 122.820 0.006 0.000 2.565 360 A HA 0.026 4.367 4.320 0.036 0.000 0.237 360 A C -0.271 177.388 177.584 0.126 0.000 1.053 360 A CA 0.515 52.559 52.037 0.011 0.000 0.755 360 A CB 0.063 18.798 19.000 -0.442 0.000 0.980 360 A HN 0.745 nan 8.150 nan 0.000 0.506 361 D N 0.031 120.586 120.400 0.257 0.000 2.927 361 D HA 0.490 5.152 4.640 0.036 0.000 0.219 361 D C 0.348 176.822 176.300 0.291 0.000 1.248 361 D CA 0.921 55.053 54.000 0.220 0.000 0.861 361 D CB 1.210 42.111 40.800 0.169 0.000 1.677 361 D HN 1.395 nan 8.370 nan 0.000 0.511 362 G N 1.991 110.911 108.800 0.200 0.000 2.136 362 G HA2 -0.138 3.843 3.960 0.036 0.000 0.242 362 G HA3 -0.138 3.843 3.960 0.036 0.000 0.242 362 G C -0.306 174.768 174.900 0.290 0.000 0.989 362 G CA 0.854 46.077 45.100 0.205 0.000 0.682 362 G HN 1.002 nan 8.290 nan 0.000 0.522 363 Y N -2.169 118.199 120.300 0.115 0.000 2.677 363 Y HA 0.794 5.365 4.550 0.036 0.000 0.334 363 Y C -0.554 175.356 175.900 0.016 0.000 1.196 363 Y CA -1.077 57.064 58.100 0.068 0.000 1.059 363 Y CB 0.671 39.179 38.460 0.080 0.000 1.315 363 Y HN 0.696 nan 8.280 nan 0.000 0.455 364 S N 0.639 116.262 115.700 -0.128 0.000 2.568 364 S HA 0.396 4.887 4.470 0.036 0.000 0.302 364 S C -0.127 174.356 174.600 -0.195 0.000 1.082 364 S CA -0.674 57.286 58.200 -0.400 0.000 1.009 364 S CB 1.058 64.104 63.200 -0.256 0.000 1.069 364 S HN 0.755 nan 8.310 nan 0.000 0.500 365 N N 2.071 120.516 118.700 -0.424 0.000 2.512 365 N HA 0.187 4.948 4.740 0.036 0.000 0.183 365 N C 1.122 176.475 175.510 -0.261 0.000 1.073 365 N CA 1.051 53.865 53.050 -0.393 0.000 0.911 365 N CB -0.607 37.169 38.487 -1.185 0.000 0.964 365 N HN 0.947 nan 8.380 nan 0.000 0.447 366 G N -0.888 107.815 108.800 -0.162 0.000 2.641 366 G HA2 0.022 4.004 3.960 0.036 0.000 0.254 366 G HA3 0.022 4.004 3.960 0.036 0.000 0.254 366 G C 0.653 175.578 174.900 0.042 0.000 1.315 366 G CA -0.046 45.028 45.100 -0.044 0.000 0.907 366 G HN 0.859 nan 8.290 nan 0.000 0.572 367 G N -2.239 106.590 108.800 0.048 0.000 2.583 367 G HA2 -0.009 3.972 3.960 0.036 0.000 0.292 367 G HA3 -0.009 3.972 3.960 0.036 0.000 0.292 367 G C 1.840 176.800 174.900 0.101 0.000 1.203 367 G CA 2.712 47.863 45.100 0.084 0.000 0.987 367 G HN 2.538 nan 8.290 nan 0.000 0.554 368 V N -2.169 117.809 119.914 0.107 0.000 3.217 368 V HA 0.420 4.562 4.120 0.036 0.000 0.264 368 V C 1.413 177.504 176.094 -0.006 0.000 1.135 368 V CA 1.610 63.944 62.300 0.056 0.000 1.142 368 V CB -0.744 31.123 31.823 0.073 0.000 0.754 368 V HN 0.619 nan 8.190 nan 0.000 0.484 369 F N 2.744 122.593 119.950 -0.167 0.000 2.462 369 F HA 0.404 4.953 4.527 0.036 0.000 0.360 369 F C 0.975 176.690 175.800 -0.142 0.000 1.134 369 F CA -0.492 57.362 58.000 -0.243 0.000 1.148 369 F CB -0.222 38.458 39.000 -0.534 0.000 1.147 369 F HN 0.057 nan 8.300 nan 0.000 0.550 370 N N 3.928 122.669 118.700 0.068 0.000 2.994 370 N HA 0.258 5.019 4.740 0.036 0.000 0.306 370 N C -1.282 174.257 175.510 0.049 0.000 1.348 370 N CA -0.128 52.955 53.050 0.055 0.000 1.109 370 N CB -0.071 38.455 38.487 0.065 0.000 1.415 370 N HN 0.586 nan 8.380 nan 0.000 0.529 371 c N -2.473 116.096 118.600 -0.052 0.000 3.292 371 c HA 0.629 5.221 4.570 0.036 0.000 0.338 371 c C -0.363 173.544 174.090 -0.305 0.000 1.323 371 c CA -0.997 55.276 56.329 -0.093 0.000 1.232 371 c CB 1.014 43.460 42.510 -0.106 0.000 1.517 371 c HN 0.216 nan 8.230 nan 0.000 0.470 372 T N 1.135 115.537 114.554 -0.253 0.000 2.859 372 T HA 0.528 4.900 4.350 0.036 0.000 0.281 372 T C -0.556 173.941 174.700 -0.339 0.000 1.005 372 T CA 0.075 61.968 62.100 -0.345 0.000 1.025 372 T CB 0.613 69.396 68.868 -0.142 0.000 0.977 372 T HN 0.693 nan 8.240 nan 0.000 0.458 373 W N 2.847 124.009 121.300 -0.231 0.000 2.216 373 W HA 0.421 5.103 4.660 0.037 0.000 0.326 373 W C 0.714 177.166 176.519 -0.111 0.000 1.319 373 W CA -0.963 56.261 57.345 -0.203 0.000 1.213 373 W CB 0.530 29.752 29.460 -0.396 0.000 1.171 373 W HN 0.084 nan 8.180 nan 0.000 0.557 374 R N 2.300 122.928 120.500 0.214 0.000 2.513 374 R HA 0.357 4.718 4.340 0.036 0.000 0.301 374 R C 0.655 177.025 176.300 0.117 0.000 0.968 374 R CA -0.737 55.443 56.100 0.134 0.000 0.872 374 R CB 1.239 31.597 30.300 0.095 0.000 1.177 374 R HN 0.672 nan 8.270 nan 0.000 0.444 375 A N 2.489 125.365 122.820 0.093 0.000 1.978 375 A HA -0.205 4.137 4.320 0.036 0.000 0.220 375 A C 1.287 178.891 177.584 0.033 0.000 1.170 375 A CA 1.393 53.458 52.037 0.048 0.000 0.636 375 A CB -0.223 18.804 19.000 0.045 0.000 0.810 375 A HN 0.606 nan 8.150 nan 0.000 0.448 376 N N 0.600 119.334 118.700 0.056 0.000 2.453 376 N HA -0.089 4.673 4.740 0.036 0.000 0.183 376 N C 0.381 175.925 175.510 0.057 0.000 1.041 376 N CA 0.964 54.047 53.050 0.055 0.000 0.900 376 N CB -0.387 38.137 38.487 0.061 0.000 0.961 376 N HN 0.483 nan 8.380 nan 0.000 0.443 377 N N -0.484 118.255 118.700 0.064 0.000 2.268 377 N HA 0.081 4.843 4.740 0.036 0.000 0.204 377 N C -0.790 174.743 175.510 0.039 0.000 1.124 377 N CA 0.079 53.174 53.050 0.074 0.000 0.838 377 N CB 0.800 39.345 38.487 0.096 0.000 0.994 377 N HN -0.093 nan 8.380 nan 0.000 0.489 378 V N 1.401 121.301 119.914 -0.023 0.000 2.304 378 V HA 0.409 4.551 4.120 0.036 0.000 0.278 378 V C -0.385 175.596 176.094 -0.189 0.000 1.018 378 V CA -0.802 61.408 62.300 -0.150 0.000 0.814 378 V CB 0.820 32.536 31.823 -0.177 0.000 1.021 378 V HN 0.140 nan 8.190 nan 0.000 0.440 379 N N 2.840 121.391 118.700 -0.249 0.000 2.509 379 N HA 0.631 5.393 4.740 0.036 0.000 0.280 379 N C -1.384 173.856 175.510 -0.451 0.000 1.306 379 N CA -0.480 52.480 53.050 -0.151 0.000 0.782 379 N CB 2.503 40.975 38.487 -0.024 0.000 1.493 379 N HN 0.330 nan 8.380 nan 0.000 0.498 380 F N 0.393 120.312 119.950 -0.050 0.000 2.458 380 F HA 0.319 4.868 4.527 0.036 0.000 0.336 380 F C 1.303 177.095 175.800 -0.014 0.000 1.114 380 F CA -0.594 57.386 58.000 -0.034 0.000 0.987 380 F CB 1.503 40.514 39.000 0.018 0.000 1.130 380 F HN 0.327 nan 8.300 nan 0.000 0.458 381 T N -1.292 113.314 114.554 0.086 0.000 2.788 381 T HA 0.194 4.566 4.350 0.036 0.000 0.280 381 T C 1.081 175.835 174.700 0.090 0.000 0.984 381 T CA -0.752 61.377 62.100 0.047 0.000 0.972 381 T CB 0.775 69.641 68.868 -0.003 0.000 1.039 381 T HN 0.477 nan 8.240 nan 0.000 0.530 382 N N 1.538 120.270 118.700 0.053 0.000 2.120 382 N HA -0.108 4.654 4.740 0.036 0.000 0.188 382 N C 1.195 176.736 175.510 0.052 0.000 1.024 382 N CA 1.496 54.578 53.050 0.054 0.000 0.852 382 N CB -0.464 38.041 38.487 0.031 0.000 1.003 382 N HN 0.823 nan 8.380 nan 0.000 0.424 383 D N 0.082 120.501 120.400 0.032 0.000 2.348 383 D HA 0.062 4.723 4.640 0.036 0.000 0.248 383 D C 0.624 176.943 176.300 0.031 0.000 1.142 383 D CA 0.204 54.215 54.000 0.019 0.000 0.904 383 D CB -0.914 39.879 40.800 -0.011 0.000 0.901 383 D HN 0.195 nan 8.370 nan 0.000 0.523 384 G N 0.395 109.242 108.800 0.078 0.000 2.385 384 G HA2 -0.278 3.704 3.960 0.036 0.000 0.294 384 G HA3 -0.278 3.704 3.960 0.036 0.000 0.294 384 G C -0.360 174.595 174.900 0.092 0.000 1.070 384 G CA -0.072 45.097 45.100 0.115 0.000 1.172 384 G HN 0.460 nan 8.290 nan 0.000 0.516 385 K N -0.665 119.794 120.400 0.099 0.000 2.469 385 K HA 0.618 4.960 4.320 0.036 0.000 0.254 385 K C -0.331 176.214 176.600 -0.091 0.000 0.939 385 K CA -1.237 55.067 56.287 0.029 0.000 0.812 385 K CB 2.211 34.711 32.500 -0.001 0.000 1.301 385 K HN 0.197 nan 8.250 nan 0.000 0.433 386 L N 2.407 123.499 121.223 -0.218 0.000 2.367 386 L HA 0.266 4.627 4.340 0.036 0.000 0.275 386 L C -0.681 176.014 176.870 -0.292 0.000 1.129 386 L CA 0.621 55.072 54.840 -0.648 0.000 0.839 386 L CB 0.289 42.008 42.059 -0.566 0.000 1.133 386 L HN 0.514 nan 8.230 nan 0.000 0.453 387 K N 5.887 126.075 120.400 -0.353 0.000 2.483 387 K HA 0.484 4.826 4.320 0.036 0.000 0.256 387 K C -1.629 174.948 176.600 -0.037 0.000 0.961 387 K CA -0.496 55.723 56.287 -0.112 0.000 0.873 387 K CB 0.767 33.179 32.500 -0.147 0.000 1.107 387 K HN 0.686 nan 8.250 nan 0.000 0.432 388 L N 3.464 124.754 121.223 0.111 0.000 2.282 388 L HA 0.552 4.914 4.340 0.036 0.000 0.288 388 L C 0.501 177.493 176.870 0.205 0.000 1.033 388 L CA -0.807 54.112 54.840 0.132 0.000 0.807 388 L CB 1.706 43.882 42.059 0.195 0.000 1.209 388 L HN 0.776 nan 8.230 nan 0.000 0.423 389 G N 3.511 112.398 108.800 0.146 0.000 2.453 389 G HA2 0.611 4.592 3.960 0.036 0.000 0.323 389 G HA3 0.611 4.592 3.960 0.036 0.000 0.323 389 G C -1.445 173.432 174.900 -0.038 0.000 1.198 389 G CA -0.510 44.590 45.100 0.000 0.000 0.959 389 G HN 0.451 nan 8.290 nan 0.000 0.482 390 L N 2.248 123.377 121.223 -0.156 0.000 2.294 390 L HA 0.640 5.001 4.340 0.036 0.000 0.283 390 L C 0.141 176.965 176.870 -0.077 0.000 1.015 390 L CA -0.514 54.269 54.840 -0.094 0.000 0.831 390 L CB 1.503 43.466 42.059 -0.160 0.000 1.217 390 L HN 0.797 nan 8.230 nan 0.000 0.420 391 T N 0.116 114.683 114.554 0.023 0.000 2.887 391 T HA 0.542 4.914 4.350 0.036 0.000 0.292 391 T C -0.602 174.197 174.700 0.166 0.000 1.087 391 T CA -0.727 61.410 62.100 0.062 0.000 1.009 391 T CB 2.049 70.939 68.868 0.035 0.000 1.203 391 T HN 0.398 nan 8.240 nan 0.000 0.518 392 S N 0.051 115.831 115.700 0.133 0.000 2.513 392 S HA 0.848 5.340 4.470 0.036 0.000 0.299 392 S C -0.843 173.751 174.600 -0.011 0.000 1.087 392 S CA -0.083 58.169 58.200 0.086 0.000 1.012 392 S CB 0.461 63.732 63.200 0.118 0.000 1.044 392 S HN 1.204 nan 8.310 nan 0.000 0.485 393 S N 0.000 115.651 115.700 -0.081 0.000 2.498 393 S HA 0.000 4.492 4.470 0.036 0.000 0.327 393 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 393 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517