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 2sim_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVEKSVVFKA EGEHFTDQKG NTIVGSGSGG TTKYFRIPAM cTTSKGTIVV DATA SEQUENCE FADARHNTAS DQSFIDTAAA RSTDGGKTWN KKIAIYNDRV NSKLSRVMDP DATA SEQUENCE TcIVANIQGR ETILVMVGKW NNNDKTWGAY RDKAPDTDWD LVLYKSTDDG DATA SEQUENCE VTFSKVETNI HDIVTKNGTI SAMLGGVGSG LQLNDGKLVF PVQMVRTKNI DATA SEQUENCE TTVLNTSFIY STDGITWSLP SGYCEGFGSE NNIIEFNASL VNNIRNSGLR DATA SEQUENCE RSFETKDFGK TWTEFPPMDK KVDNRNHGVQ GSTITIPSGN KLVAAHSSAQ DATA SEQUENCE NKNNDYTRSD ISLYAHNLYS GEVKLIDDFY PKVGNASGAG YSCLSYRKNV DATA SEQUENCE DKETLYVVYE ANGSIEFQDL SRHLPVIKSY N 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.738 174.700 0.064 0.000 1.109 2 T CA 0.000 62.187 62.100 0.144 0.000 1.349 2 T CB 0.000 68.933 68.868 0.109 0.000 0.612 3 V N 1.722 121.691 119.914 0.092 0.000 2.713 3 V HA 0.444 4.564 4.120 0.000 0.000 0.307 3 V C 1.051 177.243 176.094 0.163 0.000 1.052 3 V CA -0.279 62.075 62.300 0.091 0.000 0.967 3 V CB 1.925 33.792 31.823 0.073 0.000 1.019 3 V HN 0.324 nan 8.190 nan 0.000 0.459 4 E N 2.437 122.702 120.200 0.109 0.000 2.152 4 E HA 0.019 4.369 4.350 0.000 0.000 0.192 4 E C 0.231 176.890 176.600 0.099 0.000 0.983 4 E CA 0.645 57.099 56.400 0.090 0.000 0.818 4 E CB 0.319 30.056 29.700 0.061 0.000 0.758 4 E HN 0.307 nan 8.360 nan 0.000 0.467 5 K N 0.305 120.794 120.400 0.149 0.000 2.561 5 K HA 0.183 4.503 4.320 0.000 0.000 0.254 5 K C -1.540 175.186 176.600 0.209 0.000 0.942 5 K CA -0.233 56.157 56.287 0.170 0.000 0.818 5 K CB 1.833 34.418 32.500 0.141 0.000 1.306 5 K HN 0.069 nan 8.250 nan 0.000 0.435 6 S N 0.613 116.473 115.700 0.267 0.000 2.596 6 S HA 0.542 5.012 4.470 0.000 0.000 0.270 6 S C -0.984 173.676 174.600 0.101 0.000 1.155 6 S CA -0.782 57.542 58.200 0.207 0.000 0.827 6 S CB 1.694 65.069 63.200 0.292 0.000 1.130 6 S HN 0.110 nan 8.310 nan 0.000 0.467 7 V N 2.773 122.693 119.914 0.010 0.000 2.432 7 V HA 0.281 4.401 4.120 0.000 0.000 0.275 7 V C 1.015 176.900 176.094 -0.349 0.000 1.043 7 V CA -0.370 61.838 62.300 -0.153 0.000 0.925 7 V CB 1.033 32.788 31.823 -0.113 0.000 0.985 7 V HN 0.869 nan 8.190 nan 0.000 0.466 8 V N 4.310 123.816 119.914 -0.680 0.000 2.374 8 V HA 0.140 4.260 4.120 0.000 0.000 0.241 8 V C 0.239 175.642 176.094 -1.150 0.000 1.034 8 V CA 1.274 62.764 62.300 -1.349 0.000 1.037 8 V CB -0.201 30.674 31.823 -1.581 0.000 0.682 8 V HN 0.641 nan 8.190 nan 0.000 0.463 9 F N 0.172 119.713 119.950 -0.682 0.000 2.529 9 F HA 0.664 5.191 4.527 0.000 0.000 0.320 9 F C -0.174 175.216 175.800 -0.683 0.000 1.118 9 F CA -1.316 56.169 58.000 -0.859 0.000 0.915 9 F CB 1.664 39.695 39.000 -1.614 0.000 1.161 9 F HN -0.211 nan 8.300 nan 0.000 0.445 10 K N 2.565 122.815 120.400 -0.250 0.000 2.263 10 K HA 0.750 5.070 4.320 0.000 0.000 0.272 10 K C -0.474 176.193 176.600 0.113 0.000 1.033 10 K CA -0.366 55.874 56.287 -0.079 0.000 0.884 10 K CB 1.113 33.582 32.500 -0.052 0.000 1.107 10 K HN 0.700 nan 8.250 nan 0.000 0.460 11 A N 4.205 127.110 122.820 0.141 0.000 2.546 11 A HA 0.078 4.398 4.320 0.000 0.000 0.243 11 A C -0.092 177.561 177.584 0.116 0.000 1.063 11 A CA 0.628 52.778 52.037 0.189 0.000 0.757 11 A CB -0.419 18.601 19.000 0.033 0.000 0.991 11 A HN 1.005 nan 8.150 nan 0.000 0.503 12 E N 0.472 120.737 120.200 0.108 0.000 2.660 12 E HA -0.265 4.085 4.350 0.000 0.000 0.260 12 E C 0.801 177.402 176.600 0.002 0.000 1.122 12 E CA 0.878 57.304 56.400 0.042 0.000 0.755 12 E CB -1.730 27.995 29.700 0.041 0.000 1.345 12 E HN 1.056 nan 8.360 nan 0.000 0.421 13 G N -0.227 108.583 108.800 0.017 0.000 3.651 13 G HA2 0.073 4.033 3.960 0.000 0.000 0.267 13 G HA3 0.073 4.033 3.960 0.000 0.000 0.267 13 G C -0.018 174.834 174.900 -0.081 0.000 1.009 13 G CA -0.335 44.745 45.100 -0.034 0.000 0.866 13 G HN -0.035 nan 8.290 nan 0.000 0.488 14 E N 0.637 120.784 120.200 -0.088 0.000 2.212 14 E HA 0.482 4.832 4.350 0.000 0.000 0.268 14 E C -1.383 174.980 176.600 -0.395 0.000 0.902 14 E CA -0.586 55.696 56.400 -0.197 0.000 0.779 14 E CB 1.922 31.600 29.700 -0.038 0.000 1.172 14 E HN 0.351 nan 8.360 nan 0.000 0.409 15 H N 0.928 119.795 119.070 -0.337 0.000 2.547 15 H HA 0.440 4.996 4.556 -0.000 0.000 0.342 15 H C -0.862 174.228 175.328 -0.396 0.000 1.048 15 H CA -0.440 55.470 56.048 -0.230 0.000 1.204 15 H CB 0.905 30.612 29.762 -0.091 0.000 1.493 15 H HN 0.252 nan 8.280 nan 0.000 0.511 16 F N 0.771 120.856 119.950 0.226 0.000 2.556 16 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 16 F C 0.521 176.413 175.800 0.152 0.000 1.059 16 F CA -0.791 57.317 58.000 0.181 0.000 0.953 16 F CB 1.978 41.085 39.000 0.177 0.000 1.227 16 F HN 0.404 nan 8.300 nan 0.000 0.478 17 T N -1.994 112.778 114.554 0.364 0.000 2.940 17 T HA 0.571 4.921 4.350 0.000 0.000 0.288 17 T C -0.681 174.211 174.700 0.320 0.000 1.033 17 T CA -0.947 61.305 62.100 0.253 0.000 1.033 17 T CB 1.814 70.788 68.868 0.176 0.000 1.079 17 T HN 0.501 nan 8.240 nan 0.000 0.496 18 D N 0.667 121.186 120.400 0.197 0.000 2.469 18 D HA 0.152 4.792 4.640 0.000 0.000 0.278 18 D C 1.347 177.574 176.300 -0.121 0.000 1.231 18 D CA -0.542 53.493 54.000 0.058 0.000 1.075 18 D CB 0.209 40.984 40.800 -0.043 0.000 1.121 18 D HN 0.611 nan 8.370 nan 0.000 0.571 19 Q N -1.305 118.224 119.800 -0.452 0.000 2.170 19 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 19 Q C 1.330 177.268 176.000 -0.103 0.000 0.976 19 Q CA 0.910 56.536 55.803 -0.295 0.000 0.858 19 Q CB 0.041 28.551 28.738 -0.379 0.000 0.907 19 Q HN 0.274 nan 8.270 nan 0.000 0.433 20 K N -1.004 119.347 120.400 -0.082 0.000 2.444 20 K HA 0.086 4.406 4.320 0.000 0.000 0.193 20 K C 1.063 177.661 176.600 -0.003 0.000 1.024 20 K CA 0.804 57.072 56.287 -0.033 0.000 1.077 20 K CB 0.953 33.436 32.500 -0.029 0.000 0.833 20 K HN 0.369 nan 8.250 nan 0.000 0.517 21 G N 1.416 110.225 108.800 0.015 0.000 2.176 21 G HA2 -0.206 3.754 3.960 0.000 0.000 0.232 21 G HA3 -0.206 3.754 3.960 0.000 0.000 0.232 21 G C 0.001 174.923 174.900 0.037 0.000 0.986 21 G CA -0.384 44.739 45.100 0.038 0.000 0.643 21 G HN 0.264 nan 8.290 nan 0.000 0.522 22 N N 0.818 119.535 118.700 0.028 0.000 2.530 22 N HA 0.404 5.144 4.740 0.000 0.000 0.277 22 N C 0.244 175.785 175.510 0.052 0.000 1.168 22 N CA 0.350 53.417 53.050 0.027 0.000 0.979 22 N CB 1.149 39.644 38.487 0.013 0.000 1.141 22 N HN 0.167 nan 8.380 nan 0.000 0.459 23 T N 1.028 115.606 114.554 0.040 0.000 2.926 23 T HA 0.256 4.606 4.350 0.000 0.000 0.307 23 T C 0.476 175.219 174.700 0.072 0.000 1.059 23 T CA -0.269 61.869 62.100 0.062 0.000 1.122 23 T CB 0.050 68.924 68.868 0.011 0.000 0.972 23 T HN 0.232 nan 8.240 nan 0.000 0.545 24 I N 5.010 125.642 120.570 0.104 0.000 2.301 24 I HA 0.219 4.389 4.170 0.000 0.000 0.292 24 I C -0.083 176.067 176.117 0.055 0.000 1.046 24 I CA -0.690 60.638 61.300 0.046 0.000 1.282 24 I CB 1.306 39.287 38.000 -0.032 0.000 1.409 24 I HN 0.285 nan 8.210 nan 0.000 0.484 25 V N 7.009 126.945 119.914 0.038 0.000 2.387 25 V HA 0.291 4.411 4.120 0.000 0.000 0.260 25 V C 1.010 177.130 176.094 0.043 0.000 1.054 25 V CA -0.219 62.116 62.300 0.058 0.000 0.967 25 V CB 0.360 32.200 31.823 0.030 0.000 1.036 25 V HN 0.886 nan 8.190 nan 0.000 0.481 26 G N 3.185 112.033 108.800 0.080 0.000 2.532 26 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 26 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 26 G C 0.681 175.623 174.900 0.071 0.000 1.349 26 G CA -0.323 44.839 45.100 0.103 0.000 1.038 26 G HN 0.558 nan 8.290 nan 0.000 0.518 27 S N -0.743 114.997 115.700 0.066 0.000 2.575 27 S HA 0.238 4.708 4.470 0.000 0.000 0.215 27 S C 1.232 175.855 174.600 0.039 0.000 0.966 27 S CA 0.126 58.351 58.200 0.041 0.000 0.911 27 S CB 0.020 63.237 63.200 0.029 0.000 0.780 27 S HN 0.852 nan 8.310 nan 0.000 0.514 28 G N 1.245 110.070 108.800 0.042 0.000 2.599 28 G HA2 0.352 4.312 3.960 0.000 0.000 0.264 28 G HA3 0.352 4.312 3.960 0.000 0.000 0.264 28 G C -0.248 174.670 174.900 0.030 0.000 1.200 28 G CA -0.511 44.609 45.100 0.033 0.000 0.896 28 G HN 0.302 nan 8.290 nan 0.000 0.536 29 S N -0.565 115.152 115.700 0.028 0.000 2.563 29 S HA 0.357 4.827 4.470 0.000 0.000 0.294 29 S C 1.438 176.064 174.600 0.042 0.000 1.279 29 S CA 0.842 59.062 58.200 0.033 0.000 1.069 29 S CB 0.686 63.904 63.200 0.031 0.000 0.828 29 S HN 2.019 nan 8.310 nan 0.000 0.497 30 G N 2.076 110.916 108.800 0.067 0.000 2.143 30 G HA2 0.005 3.965 3.960 0.000 0.000 0.248 30 G HA3 0.005 3.965 3.960 0.000 0.000 0.248 30 G C 0.884 175.901 174.900 0.195 0.000 0.991 30 G CA 0.220 45.392 45.100 0.119 0.000 0.689 30 G HN 2.079 nan 8.290 nan 0.000 0.522 31 G N -1.346 107.528 108.800 0.123 0.000 2.176 31 G HA2 0.095 4.055 3.960 0.000 0.000 0.252 31 G HA3 0.095 4.055 3.960 0.000 0.000 0.252 31 G C 0.785 175.763 174.900 0.130 0.000 1.024 31 G CA 1.434 46.616 45.100 0.137 0.000 0.755 31 G HN 2.423 nan 8.290 nan 0.000 0.507 32 T N -2.271 112.273 114.554 -0.017 0.000 2.788 32 T HA 0.592 4.942 4.350 0.000 0.000 0.280 32 T C 0.674 175.377 174.700 0.005 0.000 0.984 32 T CA 0.237 62.221 62.100 -0.193 0.000 0.972 32 T CB 1.303 69.999 68.868 -0.287 0.000 1.039 32 T HN 0.323 nan 8.240 nan 0.000 0.530 33 T N 1.822 116.416 114.554 0.067 0.000 2.853 33 T HA 0.136 4.486 4.350 0.000 0.000 0.298 33 T C 1.188 175.876 174.700 -0.021 0.000 0.978 33 T CA -0.347 61.813 62.100 0.100 0.000 1.152 33 T CB 0.929 69.869 68.868 0.119 0.000 0.914 33 T HN 0.733 nan 8.240 nan 0.000 0.539 34 K N 2.675 123.062 120.400 -0.022 0.000 2.057 34 K HA 0.051 4.371 4.320 0.000 0.000 0.206 34 K C -0.186 176.455 176.600 0.068 0.000 1.050 34 K CA 1.293 57.597 56.287 0.028 0.000 0.935 34 K CB 0.030 32.553 32.500 0.038 0.000 0.715 34 K HN 0.685 nan 8.250 nan 0.000 0.439 35 Y N -1.589 118.531 120.300 -0.300 0.000 2.521 35 Y HA 0.352 4.902 4.550 0.000 0.000 0.332 35 Y C -1.586 174.004 175.900 -0.517 0.000 1.121 35 Y CA -1.285 56.669 58.100 -0.243 0.000 1.037 35 Y CB 1.168 39.537 38.460 -0.152 0.000 1.330 35 Y HN -0.175 nan 8.280 nan 0.000 0.452 36 F N 4.880 124.742 119.950 -0.147 0.000 2.495 36 F HA 0.752 5.279 4.527 0.000 0.000 0.327 36 F C -0.062 175.669 175.800 -0.114 0.000 1.103 36 F CA -0.696 57.206 58.000 -0.162 0.000 0.949 36 F CB 1.551 40.439 39.000 -0.188 0.000 1.142 36 F HN 0.231 nan 8.300 nan 0.000 0.457 37 R N 2.384 122.922 120.500 0.063 0.000 2.817 37 R HA 0.528 4.868 4.340 0.000 0.000 0.268 37 R C -1.063 175.234 176.300 -0.005 0.000 1.027 37 R CA -0.966 55.142 56.100 0.012 0.000 0.928 37 R CB 2.089 32.369 30.300 -0.033 0.000 1.228 37 R HN 0.640 nan 8.270 nan 0.000 0.469 38 I N 0.075 120.643 120.570 -0.004 0.000 7.356 38 I HA -0.154 4.016 4.170 0.000 0.000 0.126 38 I C -2.304 173.897 176.117 0.141 0.000 1.829 38 I CA -0.259 61.104 61.300 0.106 0.000 2.068 38 I CB -2.089 35.941 38.000 0.050 0.000 3.620 38 I HN 0.410 nan 8.210 nan 0.000 0.179 39 P HA 0.486 nan 4.420 nan 0.000 0.280 39 P C -0.353 177.060 177.300 0.188 0.000 1.244 39 P CA -0.035 63.157 63.100 0.153 0.000 0.784 39 P CB 2.022 33.786 31.700 0.105 0.000 0.913 40 A N 4.310 127.262 122.820 0.220 0.000 2.374 40 A HA 0.743 5.063 4.320 0.000 0.000 0.305 40 A C -0.742 177.018 177.584 0.293 0.000 1.053 40 A CA -0.828 51.366 52.037 0.261 0.000 0.726 40 A CB 1.374 20.542 19.000 0.280 0.000 1.229 40 A HN 0.641 nan 8.150 nan 0.000 0.431 41 M N 2.308 122.064 119.600 0.259 0.000 2.393 41 M HA 0.652 5.132 4.480 0.000 0.000 0.299 41 M C -1.939 174.518 176.300 0.261 0.000 1.103 41 M CA -0.177 55.263 55.300 0.234 0.000 0.910 41 M CB 1.686 34.420 32.600 0.223 0.000 1.659 41 M HN 0.654 nan 8.290 nan 0.000 0.445 42 c N 2.226 120.980 118.600 0.257 0.000 2.482 42 c HA 0.766 5.336 4.570 0.000 0.000 0.317 42 c C -0.422 173.794 174.090 0.211 0.000 1.197 42 c CA -0.389 56.088 56.329 0.247 0.000 1.432 42 c CB 2.294 44.985 42.510 0.302 0.000 2.062 42 c HN 0.893 nan 8.230 nan 0.000 0.471 43 T N 2.506 117.170 114.554 0.183 0.000 2.823 43 T HA 0.622 4.972 4.350 0.000 0.000 0.279 43 T C 0.287 175.050 174.700 0.105 0.000 0.998 43 T CA -0.233 61.961 62.100 0.157 0.000 0.994 43 T CB 1.525 70.500 68.868 0.177 0.000 0.960 43 T HN 0.846 nan 8.240 nan 0.000 0.448 44 T N -1.024 113.582 114.554 0.086 0.000 2.897 44 T HA 0.345 4.695 4.350 0.000 0.000 0.278 44 T C 1.738 176.458 174.700 0.032 0.000 0.981 44 T CA -0.209 61.929 62.100 0.062 0.000 0.973 44 T CB 0.893 69.796 68.868 0.058 0.000 1.092 44 T HN 0.466 nan 8.240 nan 0.000 0.543 45 S N -0.075 115.639 115.700 0.023 0.000 2.474 45 S HA -0.038 4.432 4.470 0.000 0.000 0.235 45 S C 1.424 176.025 174.600 0.002 0.000 0.997 45 S CA 0.074 58.278 58.200 0.006 0.000 0.949 45 S CB -0.437 62.768 63.200 0.009 0.000 0.766 45 S HN 0.634 nan 8.310 nan 0.000 0.517 46 K N 0.912 121.316 120.400 0.007 0.000 2.459 46 K HA 0.237 4.557 4.320 0.000 0.000 0.193 46 K C 1.546 178.145 176.600 -0.002 0.000 1.030 46 K CA 0.670 56.956 56.287 -0.001 0.000 1.026 46 K CB -0.626 31.872 32.500 -0.003 0.000 0.809 46 K HN 0.617 nan 8.250 nan 0.000 0.504 47 G N 1.237 110.043 108.800 0.010 0.000 2.175 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 47 G C 0.187 175.104 174.900 0.029 0.000 0.982 47 G CA 0.413 45.528 45.100 0.024 0.000 0.641 47 G HN 0.272 nan 8.290 nan 0.000 0.527 48 T N 1.383 115.946 114.554 0.015 0.000 2.901 48 T HA 0.513 4.863 4.350 0.000 0.000 0.301 48 T C 0.704 175.425 174.700 0.036 0.000 1.012 48 T CA 0.348 62.445 62.100 -0.005 0.000 1.135 48 T CB 1.285 70.154 68.868 0.001 0.000 0.936 48 T HN 0.345 nan 8.240 nan 0.000 0.539 49 I N 3.145 123.708 120.570 -0.011 0.000 2.321 49 I HA 0.393 4.563 4.170 0.000 0.000 0.291 49 I C -0.364 175.807 176.117 0.090 0.000 0.998 49 I CA -0.853 60.483 61.300 0.061 0.000 1.227 49 I CB 1.382 39.350 38.000 -0.053 0.000 1.368 49 I HN 0.254 nan 8.210 nan 0.000 0.466 50 V N 7.244 127.211 119.914 0.088 0.000 2.448 50 V HA 0.443 4.563 4.120 0.000 0.000 0.295 50 V C -0.154 175.845 176.094 -0.159 0.000 1.025 50 V CA -0.682 61.596 62.300 -0.038 0.000 0.859 50 V CB 2.179 33.980 31.823 -0.035 0.000 0.988 50 V HN 0.402 nan 8.190 nan 0.000 0.431 51 V N 5.449 125.189 119.914 -0.291 0.000 2.487 51 V HA 0.566 4.686 4.120 0.000 0.000 0.298 51 V C -0.722 175.167 176.094 -0.341 0.000 1.028 51 V CA -0.482 61.663 62.300 -0.258 0.000 0.860 51 V CB 1.583 33.193 31.823 -0.355 0.000 0.991 51 V HN 0.667 nan 8.190 nan 0.000 0.427 52 F N 2.649 122.644 119.950 0.074 0.000 2.470 52 F HA 0.907 5.434 4.527 0.000 0.000 0.329 52 F C 0.470 176.292 175.800 0.038 0.000 1.072 52 F CA -0.461 57.552 58.000 0.022 0.000 0.989 52 F CB 2.003 40.962 39.000 -0.069 0.000 1.193 52 F HN 0.616 nan 8.300 nan 0.000 0.481 53 A N 0.824 123.711 122.820 0.112 0.000 2.605 53 A HA 0.526 4.846 4.320 0.000 0.000 0.294 53 A C -1.891 175.603 177.584 -0.150 0.000 1.062 53 A CA -1.006 51.031 52.037 -0.000 0.000 0.682 53 A CB 0.953 19.953 19.000 -0.000 0.000 1.278 53 A HN 0.559 nan 8.150 nan 0.000 0.410 54 D N 1.720 122.037 120.400 -0.137 0.000 2.401 54 D HA 0.428 5.068 4.640 0.000 0.000 0.254 54 D C 0.397 176.489 176.300 -0.346 0.000 1.192 54 D CA 1.025 54.878 54.000 -0.244 0.000 0.885 54 D CB 1.193 41.870 40.800 -0.205 0.000 1.147 54 D HN 0.770 nan 8.370 nan 0.000 0.478 55 A N 4.439 126.925 122.820 -0.556 0.000 2.506 55 A HA 0.244 4.564 4.320 0.000 0.000 0.320 55 A C 0.315 177.328 177.584 -0.953 0.000 1.424 55 A CA -0.651 50.856 52.037 -0.884 0.000 1.044 55 A CB 0.089 18.548 19.000 -0.903 0.000 1.140 55 A HN 0.384 nan 8.150 nan 0.000 0.538 56 R N 2.414 122.486 120.500 -0.713 0.000 2.593 56 R HA 0.206 4.546 4.340 0.000 0.000 0.282 56 R C -0.113 175.983 176.300 -0.340 0.000 1.300 56 R CA -0.180 55.656 56.100 -0.440 0.000 1.221 56 R CB 0.036 30.186 30.300 -0.250 0.000 1.157 56 R HN 0.880 nan 8.270 nan 0.000 0.555 57 H N 0.438 119.435 119.070 -0.122 0.000 2.422 57 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 57 H C 1.231 176.564 175.328 0.009 0.000 1.098 57 H CA 1.254 57.287 56.048 -0.025 0.000 1.315 57 H CB 0.371 30.214 29.762 0.135 0.000 1.382 57 H HN 0.425 nan 8.280 nan 0.000 0.523 58 N N -0.508 118.266 118.700 0.124 0.000 2.510 58 N HA 0.038 4.778 4.740 0.000 0.000 0.186 58 N C 0.121 175.630 175.510 -0.001 0.000 1.051 58 N CA 1.125 54.216 53.050 0.068 0.000 0.877 58 N CB 1.120 39.653 38.487 0.077 0.000 1.183 58 N HN 0.292 nan 8.380 nan 0.000 0.443 59 T N -2.967 111.557 114.554 -0.050 0.000 2.821 59 T HA 0.583 4.933 4.350 0.000 0.000 0.306 59 T C 0.452 175.019 174.700 -0.220 0.000 1.313 59 T CA -0.540 61.486 62.100 -0.124 0.000 1.012 59 T CB 1.851 70.644 68.868 -0.126 0.000 1.298 59 T HN -0.021 nan 8.240 nan 0.000 0.502 60 A N 0.759 123.320 122.820 -0.433 0.000 2.216 60 A HA 0.330 4.650 4.320 0.000 0.000 0.214 60 A C 1.405 178.763 177.584 -0.377 0.000 1.160 60 A CA 0.573 52.218 52.037 -0.653 0.000 0.725 60 A CB -0.707 17.513 19.000 -1.300 0.000 0.784 60 A HN 0.882 nan 8.150 nan 0.000 0.472 61 S N -0.007 115.533 115.700 -0.267 0.000 2.562 61 S HA 0.079 4.549 4.470 0.000 0.000 0.281 61 S C 0.711 175.203 174.600 -0.181 0.000 1.333 61 S CA -0.332 57.744 58.200 -0.206 0.000 1.052 61 S CB 0.294 63.402 63.200 -0.153 0.000 0.884 61 S HN 0.432 nan 8.310 nan 0.000 0.506 62 D N 2.561 122.856 120.400 -0.176 0.000 2.144 62 D HA -0.054 4.586 4.640 0.000 0.000 0.199 62 D C 0.404 176.605 176.300 -0.165 0.000 0.984 62 D CA 1.350 55.245 54.000 -0.174 0.000 0.834 62 D CB -0.073 40.627 40.800 -0.167 0.000 0.955 62 D HN 0.551 nan 8.370 nan 0.000 0.465 63 Q N 0.351 120.070 119.800 -0.134 0.000 2.673 63 Q HA 0.337 4.677 4.340 0.000 0.000 0.224 63 Q C -0.377 175.585 176.000 -0.063 0.000 1.226 63 Q CA -0.347 55.392 55.803 -0.107 0.000 1.019 63 Q CB 0.808 29.496 28.738 -0.082 0.000 1.312 63 Q HN 0.119 nan 8.270 nan 0.000 0.566 64 S N -0.492 115.179 115.700 -0.048 0.000 2.843 64 S HA 0.556 5.026 4.470 0.000 0.000 0.301 64 S C -1.198 173.444 174.600 0.070 0.000 1.206 64 S CA -0.945 57.261 58.200 0.011 0.000 0.875 64 S CB 0.446 63.630 63.200 -0.027 0.000 1.248 64 S HN 0.271 nan 8.310 nan 0.000 0.555 65 F N 1.687 121.614 119.950 -0.038 0.000 2.413 65 F HA 0.696 5.223 4.527 0.000 0.000 0.359 65 F C -0.669 175.116 175.800 -0.025 0.000 1.122 65 F CA -0.968 57.033 58.000 0.001 0.000 1.160 65 F CB -0.248 38.777 39.000 0.042 0.000 1.146 65 F HN 0.428 nan 8.300 nan 0.000 0.514 66 I N 5.353 125.656 120.570 -0.444 0.000 2.619 66 I HA 0.341 4.511 4.170 0.000 0.000 0.292 66 I C -1.061 174.763 176.117 -0.488 0.000 1.100 66 I CA -0.862 60.167 61.300 -0.452 0.000 1.043 66 I CB 2.139 39.955 38.000 -0.308 0.000 1.239 66 I HN 0.336 nan 8.210 nan 0.000 0.420 67 D N 2.867 122.961 120.400 -0.511 0.000 2.419 67 D HA 0.385 5.025 4.640 0.000 0.000 0.234 67 D C -0.713 175.300 176.300 -0.479 0.000 1.014 67 D CA -0.326 53.409 54.000 -0.442 0.000 0.919 67 D CB 2.505 43.087 40.800 -0.365 0.000 1.366 67 D HN 0.353 nan 8.370 nan 0.000 0.490 68 T N 0.780 115.059 114.554 -0.458 0.000 2.728 68 T HA 0.561 4.911 4.350 0.000 0.000 0.296 68 T C 0.145 174.581 174.700 -0.441 0.000 0.940 68 T CA -0.539 61.321 62.100 -0.401 0.000 1.013 68 T CB 0.939 69.585 68.868 -0.370 0.000 0.912 68 T HN 0.375 nan 8.240 nan 0.000 0.484 69 A N 2.873 125.423 122.820 -0.450 0.000 2.293 69 A HA 0.856 5.176 4.320 0.000 0.000 0.302 69 A C 0.113 177.629 177.584 -0.114 0.000 1.119 69 A CA -0.776 50.978 52.037 -0.472 0.000 0.823 69 A CB 0.560 19.068 19.000 -0.820 0.000 1.097 69 A HN 1.025 nan 8.150 nan 0.000 0.491 70 A N 0.279 123.126 122.820 0.045 0.000 2.414 70 A HA 0.827 5.147 4.320 0.000 0.000 0.306 70 A C -0.272 177.417 177.584 0.176 0.000 1.054 70 A CA 0.044 52.090 52.037 0.014 0.000 0.724 70 A CB 1.410 20.325 19.000 -0.142 0.000 1.267 70 A HN 2.288 nan 8.150 nan 0.000 0.418 71 A N 1.534 124.356 122.820 0.002 0.000 2.371 71 A HA 0.841 5.161 4.320 0.000 0.000 0.311 71 A C -0.315 177.310 177.584 0.068 0.000 1.068 71 A CA -0.626 51.377 52.037 -0.057 0.000 0.744 71 A CB 1.156 19.795 19.000 -0.602 0.000 1.239 71 A HN 0.943 nan 8.150 nan 0.000 0.435 72 R N 1.174 121.776 120.500 0.169 0.000 2.561 72 R HA 0.632 4.972 4.340 0.000 0.000 0.297 72 R C -1.136 175.155 176.300 -0.015 0.000 0.969 72 R CA -0.054 56.107 56.100 0.102 0.000 0.879 72 R CB 1.695 32.030 30.300 0.058 0.000 1.178 72 R HN 0.718 nan 8.270 nan 0.000 0.445 73 S N 1.389 116.939 115.700 -0.249 0.000 2.532 73 S HA 0.279 4.749 4.470 0.000 0.000 0.299 73 S C 0.240 174.607 174.600 -0.388 0.000 1.105 73 S CA -0.561 57.275 58.200 -0.607 0.000 1.018 73 S CB 1.515 63.834 63.200 -1.468 0.000 1.021 73 S HN 0.715 nan 8.310 nan 0.000 0.483 74 T N -0.009 114.360 114.554 -0.309 0.000 3.085 74 T HA 0.212 4.562 4.350 0.000 0.000 0.264 74 T C 0.044 174.617 174.700 -0.210 0.000 1.019 74 T CA -0.114 61.865 62.100 -0.201 0.000 0.910 74 T CB -0.229 68.561 68.868 -0.132 0.000 1.059 74 T HN 0.609 nan 8.240 nan 0.000 0.542 75 D N 0.599 120.817 120.400 -0.303 0.000 2.788 75 D HA 0.353 4.993 4.640 0.000 0.000 0.289 75 D C 1.299 177.426 176.300 -0.288 0.000 1.340 75 D CA -0.453 53.397 54.000 -0.249 0.000 0.831 75 D CB -0.312 40.346 40.800 -0.237 0.000 1.103 75 D HN 0.339 nan 8.370 nan 0.000 0.476 76 G N -0.329 108.286 108.800 -0.309 0.000 2.147 76 G HA2 -0.031 3.929 3.960 0.000 0.000 0.244 76 G HA3 -0.031 3.929 3.960 0.000 0.000 0.244 76 G C 1.109 175.693 174.900 -0.526 0.000 1.005 76 G CA 0.266 45.199 45.100 -0.278 0.000 0.713 76 G HN 1.473 nan 8.290 nan 0.000 0.515 77 G N -1.235 107.020 108.800 -0.908 0.000 2.141 77 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 77 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 77 G C 0.992 175.371 174.900 -0.867 0.000 0.984 77 G CA 1.256 45.539 45.100 -1.362 0.000 0.660 77 G HN 0.865 nan 8.290 nan 0.000 0.525 78 K N -0.187 119.824 120.400 -0.648 0.000 2.098 78 K HA 0.162 4.482 4.320 0.000 0.000 0.203 78 K C 1.400 177.736 176.600 -0.440 0.000 1.051 78 K CA 1.551 57.606 56.287 -0.387 0.000 0.957 78 K CB 0.081 32.427 32.500 -0.256 0.000 0.738 78 K HN 0.655 nan 8.250 nan 0.000 0.447 79 T N -2.550 111.628 114.554 -0.628 0.000 2.896 79 T HA 0.522 4.872 4.350 0.000 0.000 0.297 79 T C -1.572 172.702 174.700 -0.709 0.000 1.108 79 T CA -0.955 60.869 62.100 -0.459 0.000 1.004 79 T CB 1.347 70.066 68.868 -0.248 0.000 1.159 79 T HN 0.148 nan 8.240 nan 0.000 0.499 80 W N 0.908 122.083 121.300 -0.208 0.000 2.883 80 W HA 0.541 5.201 4.660 0.000 0.000 0.335 80 W C -0.510 175.911 176.519 -0.164 0.000 1.083 80 W CA -0.731 56.470 57.345 -0.241 0.000 1.233 80 W CB 1.970 31.224 29.460 -0.344 0.000 1.412 80 W HN 0.586 nan 8.180 nan 0.000 0.490 81 N N 3.629 122.384 118.700 0.092 0.000 2.424 81 N HA 0.393 5.133 4.740 0.000 0.000 0.271 81 N C -0.810 174.773 175.510 0.122 0.000 0.985 81 N CA -0.721 52.372 53.050 0.073 0.000 0.921 81 N CB 2.024 40.533 38.487 0.037 0.000 1.149 81 N HN 0.337 nan 8.380 nan 0.000 0.492 82 K N 1.605 122.095 120.400 0.151 0.000 2.259 82 K HA 0.510 4.830 4.320 0.000 0.000 0.249 82 K C -0.259 176.538 176.600 0.329 0.000 0.942 82 K CA -0.698 55.747 56.287 0.262 0.000 0.816 82 K CB 2.094 34.779 32.500 0.307 0.000 1.155 82 K HN 0.616 nan 8.250 nan 0.000 0.428 83 K N 0.344 120.973 120.400 0.382 0.000 2.614 83 K HA 0.389 4.709 4.320 0.000 0.000 0.293 83 K C -1.164 175.501 176.600 0.109 0.000 1.045 83 K CA -0.979 55.508 56.287 0.333 0.000 0.880 83 K CB 0.546 33.183 32.500 0.228 0.000 1.552 83 K HN 0.169 nan 8.250 nan 0.000 0.404 84 I N 1.733 122.262 120.570 -0.068 0.000 2.352 84 I HA 0.175 4.345 4.170 0.000 0.000 0.290 84 I C 1.037 176.951 176.117 -0.338 0.000 1.036 84 I CA -0.171 60.866 61.300 -0.437 0.000 1.336 84 I CB 0.697 38.194 38.000 -0.839 0.000 1.407 84 I HN 0.985 nan 8.210 nan 0.000 0.497 85 A N 7.582 130.203 122.820 -0.332 0.000 1.943 85 A HA 0.280 4.600 4.320 0.000 0.000 0.213 85 A C 0.878 178.207 177.584 -0.424 0.000 1.181 85 A CA 0.874 52.750 52.037 -0.268 0.000 0.653 85 A CB 0.187 18.952 19.000 -0.392 0.000 0.833 85 A HN 0.620 nan 8.150 nan 0.000 0.451 86 I N -0.911 119.301 120.570 -0.597 0.000 2.534 86 I HA 0.368 4.538 4.170 0.000 0.000 0.288 86 I C -1.572 174.227 176.117 -0.530 0.000 1.077 86 I CA -0.721 60.187 61.300 -0.652 0.000 1.051 86 I CB 1.944 39.446 38.000 -0.829 0.000 1.234 86 I HN 0.141 nan 8.210 nan 0.000 0.425 87 Y N 3.706 123.874 120.300 -0.219 0.000 2.361 87 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 87 Y C 0.583 176.389 175.900 -0.157 0.000 1.101 87 Y CA -0.641 57.363 58.100 -0.159 0.000 1.137 87 Y CB 1.105 39.522 38.460 -0.071 0.000 1.207 87 Y HN 0.631 nan 8.280 nan 0.000 0.463 88 N N 0.104 118.780 118.700 -0.041 0.000 2.354 88 N HA -0.001 4.739 4.740 0.000 0.000 0.246 88 N C -0.039 175.481 175.510 0.016 0.000 1.285 88 N CA -0.208 52.798 53.050 -0.072 0.000 0.925 88 N CB 0.580 38.958 38.487 -0.183 0.000 1.174 88 N HN 0.497 nan 8.380 nan 0.000 0.478 89 D N -0.525 119.884 120.400 0.015 0.000 2.348 89 D HA -0.065 4.575 4.640 0.000 0.000 0.216 89 D C 0.086 176.428 176.300 0.070 0.000 0.970 89 D CA 0.468 54.489 54.000 0.034 0.000 0.889 89 D CB -0.294 40.514 40.800 0.013 0.000 0.912 89 D HN 0.598 nan 8.370 nan 0.000 0.524 90 R N -0.861 119.718 120.500 0.132 0.000 3.531 90 R HA -0.159 4.181 4.340 0.000 0.000 0.280 90 R C 0.905 177.278 176.300 0.121 0.000 1.130 90 R CA -0.181 56.040 56.100 0.202 0.000 0.757 90 R CB -1.814 28.588 30.300 0.171 0.000 1.218 90 R HN 0.095 nan 8.270 nan 0.000 0.454 91 V N -0.229 119.748 119.914 0.103 0.000 2.446 91 V HA -0.049 4.071 4.120 0.000 0.000 0.244 91 V C 1.008 177.142 176.094 0.066 0.000 1.039 91 V CA 1.616 63.956 62.300 0.066 0.000 1.045 91 V CB -0.124 31.731 31.823 0.053 0.000 0.681 91 V HN 0.430 nan 8.190 nan 0.000 0.459 92 N N -0.341 118.419 118.700 0.100 0.000 2.461 92 N HA 0.092 4.832 4.740 0.000 0.000 0.284 92 N C 0.716 176.279 175.510 0.088 0.000 1.049 92 N CA 0.484 53.578 53.050 0.074 0.000 0.889 92 N CB 2.136 40.670 38.487 0.079 0.000 1.365 92 N HN 0.166 nan 8.380 nan 0.000 0.499 93 S N 2.599 118.270 115.700 -0.047 0.000 2.555 93 S HA 0.007 4.477 4.470 0.000 0.000 0.230 93 S C 1.336 175.764 174.600 -0.287 0.000 0.978 93 S CA 0.472 58.484 58.200 -0.314 0.000 0.934 93 S CB 0.264 63.233 63.200 -0.386 0.000 0.766 93 S HN 0.470 nan 8.310 nan 0.000 0.533 94 K N 0.993 121.371 120.400 -0.037 0.000 2.276 94 K HA 0.359 4.679 4.320 0.000 0.000 0.198 94 K C 1.336 178.008 176.600 0.120 0.000 1.052 94 K CA 0.601 56.898 56.287 0.017 0.000 0.984 94 K CB -0.003 32.495 32.500 -0.003 0.000 0.836 94 K HN 0.440 nan 8.250 nan 0.000 0.490 95 L N 0.074 121.388 121.223 0.152 0.000 2.878 95 L HA 0.215 4.555 4.340 0.000 0.000 0.253 95 L C 0.286 177.249 176.870 0.154 0.000 1.135 95 L CA -0.120 54.796 54.840 0.127 0.000 0.943 95 L CB 0.817 42.920 42.059 0.074 0.000 1.307 95 L HN -0.196 nan 8.230 nan 0.000 0.545 96 S N 2.396 118.236 115.700 0.233 0.000 2.525 96 S HA 0.277 4.747 4.470 0.000 0.000 0.285 96 S C -0.013 174.592 174.600 0.009 0.000 1.283 96 S CA -0.015 58.275 58.200 0.150 0.000 1.072 96 S CB 0.105 63.425 63.200 0.200 0.000 0.867 96 S HN 0.330 nan 8.310 nan 0.000 0.492 97 R N 0.204 120.704 120.500 -0.001 0.000 2.643 97 R HA 0.668 5.008 4.340 0.000 0.000 0.269 97 R C -1.723 174.553 176.300 -0.040 0.000 1.037 97 R CA -1.046 55.011 56.100 -0.072 0.000 0.894 97 R CB 0.818 31.101 30.300 -0.028 0.000 1.238 97 R HN 0.361 nan 8.270 nan 0.000 0.459 98 V N 0.201 120.036 119.914 -0.130 0.000 2.540 98 V HA 0.801 4.921 4.120 0.000 0.000 0.302 98 V C -0.059 175.950 176.094 -0.141 0.000 1.035 98 V CA -0.899 61.318 62.300 -0.139 0.000 0.873 98 V CB 1.345 33.032 31.823 -0.225 0.000 0.992 98 V HN 0.987 nan 8.190 nan 0.000 0.428 99 M N 1.081 120.631 119.600 -0.083 0.000 2.644 99 M HA 0.769 5.249 4.480 0.000 0.000 0.273 99 M C -1.350 174.899 176.300 -0.086 0.000 1.253 99 M CA -0.454 54.791 55.300 -0.091 0.000 0.852 99 M CB 2.279 34.841 32.600 -0.064 0.000 1.708 99 M HN 0.558 nan 8.290 nan 0.000 0.471 100 D N 0.773 121.121 120.400 -0.086 0.000 2.990 100 D HA -0.067 4.573 4.640 0.000 0.000 0.245 100 D C -2.561 173.703 176.300 -0.061 0.000 1.120 100 D CA 0.757 54.729 54.000 -0.047 0.000 0.838 100 D CB -0.979 39.790 40.800 -0.051 0.000 1.000 100 D HN 0.550 nan 8.370 nan 0.000 0.420 101 P HA 0.177 nan 4.420 nan 0.000 0.271 101 P C -0.337 176.950 177.300 -0.020 0.000 1.216 101 P CA 0.026 63.061 63.100 -0.107 0.000 0.776 101 P CB 1.048 32.669 31.700 -0.132 0.000 0.881 102 T N 2.372 116.901 114.554 -0.042 0.000 2.848 102 T HA 0.459 4.809 4.350 0.000 0.000 0.285 102 T C 0.025 174.851 174.700 0.209 0.000 0.995 102 T CA -0.347 61.828 62.100 0.124 0.000 0.970 102 T CB 0.515 69.489 68.868 0.176 0.000 0.976 102 T HN 0.618 nan 8.240 nan 0.000 0.441 103 c N 2.537 121.290 118.600 0.255 0.000 2.562 103 c HA 0.935 5.505 4.570 0.000 0.000 0.332 103 c C -0.602 173.639 174.090 0.251 0.000 1.201 103 c CA -1.055 55.431 56.329 0.260 0.000 1.803 103 c CB -0.178 42.523 42.510 0.317 0.000 2.328 103 c HN 0.900 nan 8.230 nan 0.000 0.500 104 I N 1.419 122.106 120.570 0.194 0.000 2.619 104 I HA 0.533 4.703 4.170 0.000 0.000 0.292 104 I C -0.788 175.418 176.117 0.148 0.000 1.100 104 I CA -0.636 60.707 61.300 0.071 0.000 1.043 104 I CB 2.028 39.935 38.000 -0.156 0.000 1.239 104 I HN 0.678 nan 8.210 nan 0.000 0.420 105 V N 5.959 125.954 119.914 0.134 0.000 2.384 105 V HA 0.920 5.040 4.120 0.000 0.000 0.287 105 V C -0.397 175.751 176.094 0.090 0.000 1.020 105 V CA 0.073 62.454 62.300 0.135 0.000 0.850 105 V CB 1.231 33.138 31.823 0.140 0.000 0.987 105 V HN 0.877 nan 8.190 nan 0.000 0.436 106 A N 5.482 128.351 122.820 0.083 0.000 2.566 106 A HA 0.770 5.090 4.320 0.000 0.000 0.292 106 A C -1.087 176.527 177.584 0.051 0.000 1.112 106 A CA -0.899 51.173 52.037 0.059 0.000 0.707 106 A CB 1.710 20.741 19.000 0.051 0.000 1.302 106 A HN 0.720 nan 8.150 nan 0.000 0.409 107 N N 1.202 119.924 118.700 0.036 0.000 2.457 107 N HA 0.447 5.187 4.740 0.000 0.000 0.250 107 N C -1.204 174.319 175.510 0.022 0.000 0.982 107 N CA 0.074 53.141 53.050 0.028 0.000 0.941 107 N CB 1.080 39.580 38.487 0.020 0.000 1.120 107 N HN 0.537 nan 8.380 nan 0.000 0.505 108 I N 1.451 122.035 120.570 0.024 0.000 2.328 108 I HA 0.144 4.314 4.170 0.000 0.000 0.287 108 I C 0.989 177.111 176.117 0.008 0.000 1.012 108 I CA -0.379 60.930 61.300 0.014 0.000 1.195 108 I CB 0.959 38.972 38.000 0.022 0.000 1.350 108 I HN 0.425 nan 8.210 nan 0.000 0.464 109 Q N 4.792 124.593 119.800 0.001 0.000 2.434 109 Q HA -0.286 4.054 4.340 0.000 0.000 0.299 109 Q C 1.025 177.027 176.000 0.003 0.000 1.286 109 Q CA 0.838 56.641 55.803 -0.000 0.000 0.872 109 Q CB -0.829 27.908 28.738 -0.002 0.000 1.193 109 Q HN 1.247 nan 8.270 nan 0.000 0.466 110 G N -0.667 108.136 108.800 0.005 0.000 2.234 110 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 110 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 110 G C -0.174 174.732 174.900 0.010 0.000 0.997 110 G CA 0.138 45.242 45.100 0.006 0.000 0.623 110 G HN 0.245 nan 8.290 nan 0.000 0.514 111 R N 1.259 121.767 120.500 0.013 0.000 2.265 111 R HA 0.443 4.783 4.340 0.000 0.000 0.319 111 R C 0.014 176.329 176.300 0.025 0.000 1.006 111 R CA -0.678 55.431 56.100 0.017 0.000 0.880 111 R CB 1.291 31.602 30.300 0.017 0.000 1.077 111 R HN 0.581 nan 8.270 nan 0.000 0.454 112 E N 1.879 122.094 120.200 0.025 0.000 2.290 112 E HA 0.107 4.457 4.350 0.000 0.000 0.277 112 E C -0.849 175.778 176.600 0.044 0.000 1.035 112 E CA 0.198 56.619 56.400 0.035 0.000 0.873 112 E CB 0.703 30.422 29.700 0.031 0.000 1.029 112 E HN 0.357 nan 8.360 nan 0.000 0.419 113 T N 5.051 119.645 114.554 0.066 0.000 2.893 113 T HA 0.441 4.791 4.350 0.000 0.000 0.293 113 T C -0.289 174.492 174.700 0.136 0.000 1.027 113 T CA -0.599 61.554 62.100 0.088 0.000 0.988 113 T CB 0.776 69.701 68.868 0.095 0.000 1.043 113 T HN 0.374 nan 8.240 nan 0.000 0.461 114 I N 3.180 123.858 120.570 0.180 0.000 2.354 114 I HA 0.437 4.607 4.170 0.000 0.000 0.292 114 I C -0.591 175.750 176.117 0.374 0.000 0.989 114 I CA -0.762 60.718 61.300 0.299 0.000 1.188 114 I CB 1.142 39.391 38.000 0.414 0.000 1.342 114 I HN 0.311 nan 8.210 nan 0.000 0.457 115 L N 6.955 128.384 121.223 0.343 0.000 2.334 115 L HA 0.724 5.064 4.340 0.000 0.000 0.276 115 L C -0.790 176.248 176.870 0.280 0.000 1.014 115 L CA -1.000 54.056 54.840 0.360 0.000 0.815 115 L CB 2.014 44.321 42.059 0.414 0.000 1.268 115 L HN 0.287 nan 8.230 nan 0.000 0.428 116 V N 1.953 121.934 119.914 0.111 0.000 2.623 116 V HA 0.523 4.643 4.120 0.000 0.000 0.304 116 V C -0.489 175.489 176.094 -0.193 0.000 1.054 116 V CA -0.542 61.609 62.300 -0.248 0.000 0.882 116 V CB 1.904 33.208 31.823 -0.864 0.000 1.002 116 V HN 0.809 nan 8.190 nan 0.000 0.424 117 M N 5.477 124.899 119.600 -0.298 0.000 2.321 117 M HA 0.846 5.326 4.480 0.000 0.000 0.315 117 M C -1.243 174.844 176.300 -0.355 0.000 1.052 117 M CA -0.636 54.416 55.300 -0.413 0.000 0.936 117 M CB 1.926 34.022 32.600 -0.839 0.000 1.639 117 M HN 0.783 nan 8.290 nan 0.000 0.433 118 V N 1.647 121.375 119.914 -0.311 0.000 3.007 118 V HA 0.971 5.091 4.120 0.000 0.000 0.311 118 V C -0.070 175.851 176.094 -0.289 0.000 1.120 118 V CA -0.755 61.383 62.300 -0.270 0.000 0.980 118 V CB 1.316 32.979 31.823 -0.266 0.000 1.033 118 V HN 0.904 nan 8.190 nan 0.000 0.429 119 G N 1.011 109.662 108.800 -0.248 0.000 2.476 119 G HA2 0.571 4.531 3.960 0.000 0.000 0.269 119 G HA3 0.571 4.531 3.960 0.000 0.000 0.269 119 G C -0.762 173.883 174.900 -0.425 0.000 1.195 119 G CA -0.561 44.289 45.100 -0.416 0.000 0.843 119 G HN 1.029 nan 8.290 nan 0.000 0.545 120 K N 0.680 120.632 120.400 -0.748 0.000 2.507 120 K HA 0.428 4.748 4.320 0.000 0.000 0.251 120 K C -1.408 174.868 176.600 -0.540 0.000 0.943 120 K CA -0.877 55.156 56.287 -0.425 0.000 0.794 120 K CB 1.669 33.951 32.500 -0.363 0.000 1.188 120 K HN 0.580 nan 8.250 nan 0.000 0.428 121 W N 2.579 123.821 121.300 -0.097 0.000 3.031 121 W HA 0.348 5.008 4.660 -0.000 0.000 0.337 121 W C 0.197 176.686 176.519 -0.051 0.000 1.187 121 W CA -0.723 56.588 57.345 -0.056 0.000 1.166 121 W CB 1.954 31.390 29.460 -0.041 0.000 1.437 121 W HN 0.661 nan 8.180 nan 0.000 0.551 122 N N -0.078 118.742 118.700 0.199 0.000 2.486 122 N HA -0.027 4.713 4.740 0.000 0.000 0.242 122 N C 0.582 176.155 175.510 0.104 0.000 1.083 122 N CA 0.370 53.492 53.050 0.121 0.000 0.844 122 N CB 0.365 38.895 38.487 0.071 0.000 1.527 122 N HN 0.362 nan 8.380 nan 0.000 0.462 123 N N 0.759 119.515 118.700 0.093 0.000 2.181 123 N HA 0.143 4.883 4.740 0.000 0.000 0.207 123 N C -0.439 175.103 175.510 0.054 0.000 1.182 123 N CA -0.049 53.042 53.050 0.068 0.000 0.893 123 N CB 0.723 39.245 38.487 0.060 0.000 1.032 123 N HN 0.220 nan 8.380 nan 0.000 0.513 124 N N 1.929 120.642 118.700 0.022 0.000 2.483 124 N HA -0.022 4.718 4.740 0.000 0.000 0.264 124 N C 0.062 175.587 175.510 0.025 0.000 1.197 124 N CA 0.170 53.187 53.050 -0.056 0.000 0.927 124 N CB 0.733 39.005 38.487 -0.358 0.000 1.065 124 N HN 0.217 nan 8.380 nan 0.000 0.461 125 D N 1.535 122.012 120.400 0.128 0.000 2.433 125 D HA 0.072 4.712 4.640 0.000 0.000 0.211 125 D C -0.102 176.250 176.300 0.087 0.000 1.114 125 D CA 0.341 54.386 54.000 0.075 0.000 0.837 125 D CB 0.545 41.383 40.800 0.064 0.000 0.984 125 D HN 0.303 nan 8.370 nan 0.000 0.505 126 K N -0.310 120.214 120.400 0.206 0.000 2.280 126 K HA 0.401 4.721 4.320 0.000 0.000 0.234 126 K C -0.101 176.593 176.600 0.156 0.000 1.028 126 K CA -0.791 55.576 56.287 0.133 0.000 0.882 126 K CB 1.497 34.018 32.500 0.035 0.000 1.194 126 K HN -0.205 nan 8.250 nan 0.000 0.458 127 T N 1.116 115.711 114.554 0.068 0.000 2.932 127 T HA -0.027 4.323 4.350 0.000 0.000 0.312 127 T C 1.251 176.073 174.700 0.203 0.000 1.071 127 T CA -0.102 62.048 62.100 0.084 0.000 1.128 127 T CB 0.196 69.098 68.868 0.058 0.000 0.984 127 T HN 0.682 nan 8.240 nan 0.000 0.549 128 W N 3.932 125.164 121.300 -0.114 0.000 2.387 128 W HA 0.063 4.723 4.660 0.000 0.000 0.272 128 W C 1.521 178.120 176.519 0.135 0.000 1.224 128 W CA 0.918 58.268 57.345 0.009 0.000 1.210 128 W CB -1.635 27.770 29.460 -0.092 0.000 1.125 128 W HN 0.793 nan 8.180 nan 0.000 0.572 129 G N 0.866 109.458 108.800 -0.347 0.000 2.559 129 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 129 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 129 G C 1.673 176.436 174.900 -0.229 0.000 1.126 129 G CA 0.978 45.807 45.100 -0.451 0.000 0.778 129 G HN 0.410 nan 8.290 nan 0.000 0.543 130 A N -0.523 122.205 122.820 -0.153 0.000 2.251 130 A HA 0.419 4.739 4.320 0.000 0.000 0.209 130 A C 0.060 177.405 177.584 -0.399 0.000 1.187 130 A CA -0.163 51.698 52.037 -0.294 0.000 0.823 130 A CB -0.072 18.687 19.000 -0.402 0.000 0.846 130 A HN 0.297 nan 8.150 nan 0.000 0.486 131 Y N 0.053 120.315 120.300 -0.064 0.000 2.717 131 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 131 Y C 1.013 176.877 175.900 -0.061 0.000 1.017 131 Y CA -0.469 57.619 58.100 -0.021 0.000 1.275 131 Y CB 0.875 39.374 38.460 0.066 0.000 1.109 131 Y HN 0.153 nan 8.280 nan 0.000 0.511 132 R N 0.257 120.753 120.500 -0.007 0.000 2.565 132 R HA 0.109 4.449 4.340 0.000 0.000 0.347 132 R C 0.030 176.310 176.300 -0.033 0.000 1.010 132 R CA 0.042 56.112 56.100 -0.050 0.000 1.126 132 R CB 0.552 30.790 30.300 -0.102 0.000 1.331 132 R HN 0.531 nan 8.270 nan 0.000 0.552 133 D N 0.763 121.166 120.400 0.005 0.000 2.194 133 D HA -0.020 4.620 4.640 0.000 0.000 0.204 133 D C 0.453 176.759 176.300 0.010 0.000 0.964 133 D CA 1.305 55.308 54.000 0.005 0.000 0.846 133 D CB 0.376 41.190 40.800 0.024 0.000 0.962 133 D HN -0.153 nan 8.370 nan 0.000 0.490 134 K N 0.276 120.692 120.400 0.026 0.000 2.267 134 K HA 0.703 5.023 4.320 0.000 0.000 0.246 134 K C -1.353 175.246 176.600 -0.001 0.000 0.954 134 K CA -1.032 55.272 56.287 0.028 0.000 0.824 134 K CB 2.145 34.684 32.500 0.065 0.000 1.167 134 K HN -0.160 nan 8.250 nan 0.000 0.431 135 A N 5.187 128.004 122.820 -0.004 0.000 2.431 135 A HA 0.472 4.792 4.320 0.000 0.000 0.318 135 A C -2.365 175.212 177.584 -0.012 0.000 1.330 135 A CA -1.245 50.771 52.037 -0.035 0.000 0.804 135 A CB 0.349 19.327 19.000 -0.036 0.000 1.135 135 A HN 0.466 nan 8.150 nan 0.000 0.483 136 P HA 0.305 nan 4.420 nan 0.000 0.297 136 P C -0.687 176.642 177.300 0.049 0.000 1.307 136 P CA -0.375 62.682 63.100 -0.071 0.000 0.773 136 P CB 0.705 32.297 31.700 -0.180 0.000 1.265 137 D N -0.743 119.690 120.400 0.055 0.000 2.455 137 D HA 0.000 4.640 4.640 0.000 0.000 0.241 137 D C 1.093 177.528 176.300 0.224 0.000 1.138 137 D CA 0.317 54.405 54.000 0.146 0.000 0.877 137 D CB 0.505 41.406 40.800 0.169 0.000 1.187 137 D HN 0.296 nan 8.370 nan 0.000 0.451 138 T N 0.353 115.009 114.554 0.170 0.000 3.035 138 T HA -0.119 4.231 4.350 0.000 0.000 0.268 138 T C 1.341 176.119 174.700 0.130 0.000 1.109 138 T CA 0.846 63.040 62.100 0.157 0.000 1.119 138 T CB -0.069 68.863 68.868 0.108 0.000 0.900 138 T HN 0.407 nan 8.240 nan 0.000 0.503 139 D N 0.011 120.489 120.400 0.129 0.000 2.277 139 D HA 0.058 4.698 4.640 0.000 0.000 0.208 139 D C 0.296 176.625 176.300 0.049 0.000 0.962 139 D CA -0.037 54.025 54.000 0.103 0.000 0.865 139 D CB 0.022 40.894 40.800 0.120 0.000 0.939 139 D HN 0.635 nan 8.370 nan 0.000 0.510 140 W N 0.948 122.153 121.300 -0.159 0.000 2.237 140 W HA 0.460 5.120 4.660 -0.000 0.000 0.335 140 W C -0.461 175.866 176.519 -0.320 0.000 1.230 140 W CA -0.298 56.769 57.345 -0.464 0.000 1.253 140 W CB 0.750 30.028 29.460 -0.303 0.000 1.129 140 W HN -0.249 nan 8.180 nan 0.000 0.590 141 D N 2.741 122.232 120.400 -1.516 0.000 2.622 141 D HA 0.327 4.967 4.640 0.000 0.000 0.255 141 D C -2.279 173.065 176.300 -1.593 0.000 1.246 141 D CA -0.649 52.350 54.000 -1.669 0.000 0.795 141 D CB 1.800 42.142 40.800 -0.763 0.000 1.369 141 D HN 0.334 nan 8.370 nan 0.000 0.425 142 L N 2.399 122.952 121.223 -1.116 0.000 2.415 142 L HA 0.551 4.891 4.340 0.000 0.000 0.268 142 L C -1.112 175.500 176.870 -0.430 0.000 0.984 142 L CA -0.690 53.778 54.840 -0.620 0.000 0.853 142 L CB 1.103 42.950 42.059 -0.353 0.000 1.215 142 L HN 0.266 nan 8.230 nan 0.000 0.419 143 V N 2.886 122.600 119.914 -0.333 0.000 2.667 143 V HA 0.668 4.788 4.120 0.000 0.000 0.308 143 V C -0.850 175.176 176.094 -0.114 0.000 1.048 143 V CA -0.818 61.371 62.300 -0.185 0.000 0.928 143 V CB 2.055 33.840 31.823 -0.063 0.000 1.004 143 V HN 0.668 nan 8.190 nan 0.000 0.444 144 L N 3.585 124.783 121.223 -0.041 0.000 2.381 144 L HA 0.638 4.978 4.340 0.000 0.000 0.274 144 L C -1.669 175.275 176.870 0.124 0.000 0.988 144 L CA -0.386 54.456 54.840 0.005 0.000 0.824 144 L CB 2.008 44.039 42.059 -0.046 0.000 1.263 144 L HN 0.811 nan 8.230 nan 0.000 0.410 145 Y N 3.263 123.563 120.300 0.001 0.000 2.509 145 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 145 Y C -0.088 175.956 175.900 0.239 0.000 1.038 145 Y CA -0.862 57.305 58.100 0.112 0.000 1.089 145 Y CB 2.009 40.531 38.460 0.103 0.000 1.241 145 Y HN 0.429 nan 8.280 nan 0.000 0.468 146 K N -0.321 120.316 120.400 0.395 0.000 2.443 146 K HA 0.847 5.167 4.320 0.000 0.000 0.251 146 K C -1.341 175.379 176.600 0.199 0.000 0.972 146 K CA -0.961 55.524 56.287 0.330 0.000 0.833 146 K CB 2.395 35.013 32.500 0.196 0.000 1.317 146 K HN 0.466 nan 8.250 nan 0.000 0.441 147 S N 0.212 115.922 115.700 0.017 0.000 2.557 147 S HA 0.329 4.799 4.470 0.000 0.000 0.291 147 S C -0.631 173.909 174.600 -0.100 0.000 1.116 147 S CA -0.518 57.496 58.200 -0.309 0.000 0.992 147 S CB 1.744 64.426 63.200 -0.864 0.000 1.028 147 S HN 0.677 nan 8.310 nan 0.000 0.484 148 T N 2.130 116.630 114.554 -0.090 0.000 3.040 148 T HA 0.170 4.520 4.350 0.000 0.000 0.266 148 T C -0.232 174.443 174.700 -0.042 0.000 1.005 148 T CA -0.033 62.047 62.100 -0.034 0.000 0.906 148 T CB -0.086 68.775 68.868 -0.011 0.000 1.082 148 T HN 0.762 nan 8.240 nan 0.000 0.531 149 D N 0.475 120.828 120.400 -0.078 0.000 2.891 149 D HA 0.220 4.860 4.640 0.000 0.000 0.312 149 D C -0.049 176.216 176.300 -0.059 0.000 1.354 149 D CA -0.401 53.564 54.000 -0.058 0.000 0.838 149 D CB -0.321 40.445 40.800 -0.057 0.000 1.117 149 D HN 0.026 nan 8.370 nan 0.000 0.473 150 D N -0.034 120.338 120.400 -0.046 0.000 2.800 150 D HA -0.135 4.505 4.640 0.000 0.000 0.232 150 D C 1.239 177.529 176.300 -0.017 0.000 1.137 150 D CA 1.799 55.788 54.000 -0.017 0.000 0.718 150 D CB -1.261 39.535 40.800 -0.008 0.000 1.084 150 D HN 0.725 nan 8.370 nan 0.000 0.432 151 G N -2.628 106.121 108.800 -0.085 0.000 2.157 151 G HA2 -0.328 3.632 3.960 0.000 0.000 0.239 151 G HA3 -0.328 3.632 3.960 0.000 0.000 0.239 151 G C 1.123 176.011 174.900 -0.020 0.000 0.982 151 G CA 0.422 45.503 45.100 -0.030 0.000 0.650 151 G HN 0.700 nan 8.290 nan 0.000 0.527 152 V N 0.895 120.755 119.914 -0.091 0.000 2.331 152 V HA 0.199 4.319 4.120 0.000 0.000 0.242 152 V C 1.810 177.903 176.094 -0.001 0.000 1.034 152 V CA 2.460 64.757 62.300 -0.005 0.000 1.027 152 V CB -0.085 31.734 31.823 -0.007 0.000 0.667 152 V HN 1.012 nan 8.190 nan 0.000 0.457 153 T N -1.721 112.759 114.554 -0.123 0.000 2.856 153 T HA 0.672 5.022 4.350 0.000 0.000 0.283 153 T C -1.146 173.406 174.700 -0.247 0.000 1.008 153 T CA -0.406 61.672 62.100 -0.036 0.000 0.997 153 T CB 1.788 70.662 68.868 0.009 0.000 0.992 153 T HN -0.033 nan 8.240 nan 0.000 0.454 154 F N 1.499 121.555 119.950 0.178 0.000 2.532 154 F HA 0.679 5.206 4.527 -0.000 0.000 0.321 154 F C 0.594 176.557 175.800 0.271 0.000 1.089 154 F CA -0.486 57.657 58.000 0.237 0.000 0.926 154 F CB 2.570 41.735 39.000 0.275 0.000 1.168 154 F HN 0.945 nan 8.300 nan 0.000 0.459 155 S N 1.645 117.562 115.700 0.362 0.000 2.599 155 S HA 0.521 4.991 4.470 0.000 0.000 0.287 155 S C -1.053 173.447 174.600 -0.166 0.000 1.105 155 S CA -1.213 57.084 58.200 0.162 0.000 0.899 155 S CB 2.024 65.263 63.200 0.064 0.000 1.100 155 S HN 0.626 nan 8.310 nan 0.000 0.482 156 K N 1.150 121.203 120.400 -0.578 0.000 2.350 156 K HA 0.411 4.731 4.320 0.000 0.000 0.279 156 K C -0.999 175.383 176.600 -0.363 0.000 1.027 156 K CA -0.454 55.267 56.287 -0.944 0.000 0.969 156 K CB 0.448 32.453 32.500 -0.825 0.000 0.954 156 K HN 0.548 nan 8.250 nan 0.000 0.474 157 V N 4.422 124.182 119.914 -0.256 0.000 2.439 157 V HA 0.132 4.252 4.120 0.000 0.000 0.282 157 V C -0.169 175.883 176.094 -0.070 0.000 1.039 157 V CA -0.701 61.554 62.300 -0.074 0.000 0.913 157 V CB 1.437 33.289 31.823 0.049 0.000 0.983 157 V HN 0.753 nan 8.190 nan 0.000 0.460 158 E N 2.795 122.974 120.200 -0.035 0.000 2.105 158 E HA 0.347 4.697 4.350 0.000 0.000 0.285 158 E C -0.064 176.556 176.600 0.033 0.000 1.055 158 E CA 0.060 56.446 56.400 -0.024 0.000 0.843 158 E CB 1.536 31.220 29.700 -0.025 0.000 1.067 158 E HN 0.653 nan 8.360 nan 0.000 0.398 159 T N 1.832 116.411 114.554 0.042 0.000 2.938 159 T HA 0.210 4.560 4.350 0.000 0.000 0.285 159 T C 0.844 175.607 174.700 0.104 0.000 1.028 159 T CA -0.778 61.396 62.100 0.124 0.000 1.005 159 T CB 0.630 69.547 68.868 0.082 0.000 1.157 159 T HN 0.437 nan 8.240 nan 0.000 0.550 160 N N 1.437 120.234 118.700 0.161 0.000 2.279 160 N HA 0.127 4.867 4.740 0.000 0.000 0.226 160 N C 1.128 176.709 175.510 0.119 0.000 1.126 160 N CA 0.054 53.175 53.050 0.119 0.000 0.846 160 N CB -0.320 38.234 38.487 0.110 0.000 1.050 160 N HN 0.507 nan 8.380 nan 0.000 0.502 161 I N 0.202 120.825 120.570 0.087 0.000 2.252 161 I HA -0.226 3.944 4.170 0.000 0.000 0.245 161 I C 2.516 178.681 176.117 0.079 0.000 1.102 161 I CA 0.931 62.253 61.300 0.037 0.000 1.385 161 I CB -0.375 37.555 38.000 -0.117 0.000 1.064 161 I HN 0.292 nan 8.210 nan 0.000 0.414 162 H N 1.314 120.377 119.070 -0.011 0.000 2.421 162 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 162 H C 1.500 176.879 175.328 0.084 0.000 1.087 162 H CA 1.627 57.697 56.048 0.037 0.000 1.330 162 H CB 0.053 29.767 29.762 -0.080 0.000 1.388 162 H HN 0.334 nan 8.280 nan 0.000 0.526 163 D N 0.863 121.373 120.400 0.183 0.000 2.117 163 D HA -0.121 4.519 4.640 0.000 0.000 0.198 163 D C 2.357 178.703 176.300 0.076 0.000 0.982 163 D CA 1.367 55.444 54.000 0.129 0.000 0.828 163 D CB -0.152 40.706 40.800 0.098 0.000 0.967 163 D HN 0.644 nan 8.370 nan 0.000 0.464 164 I N -1.382 119.228 120.570 0.066 0.000 2.546 164 I HA -0.126 4.044 4.170 0.000 0.000 0.255 164 I C 2.154 178.286 176.117 0.025 0.000 1.163 164 I CA 0.563 61.888 61.300 0.041 0.000 1.457 164 I CB -0.412 37.611 38.000 0.039 0.000 1.092 164 I HN -0.213 nan 8.210 nan 0.000 0.434 165 V N 2.010 121.940 119.914 0.027 0.000 2.270 165 V HA -0.231 3.889 4.120 0.000 0.000 0.245 165 V C 2.737 178.813 176.094 -0.030 0.000 1.043 165 V CA 2.740 65.035 62.300 -0.008 0.000 1.014 165 V CB -1.142 30.692 31.823 0.017 0.000 0.645 165 V HN 0.498 nan 8.190 nan 0.000 0.447 166 T N -0.243 114.296 114.554 -0.026 0.000 2.684 166 T HA -0.256 4.094 4.350 0.000 0.000 0.267 166 T C 1.922 176.632 174.700 0.017 0.000 1.036 166 T CA 1.723 63.823 62.100 0.001 0.000 1.148 166 T CB -0.278 68.626 68.868 0.060 0.000 0.863 166 T HN 0.433 nan 8.240 nan 0.000 0.436 167 K N 1.123 121.539 120.400 0.027 0.000 2.147 167 K HA -0.066 4.254 4.320 0.000 0.000 0.205 167 K C 2.398 179.008 176.600 0.017 0.000 1.049 167 K CA 0.863 57.165 56.287 0.025 0.000 0.936 167 K CB -0.151 32.366 32.500 0.028 0.000 0.722 167 K HN 0.261 nan 8.250 nan 0.000 0.446 168 N N 0.528 119.236 118.700 0.013 0.000 2.120 168 N HA -0.164 4.576 4.740 0.000 0.000 0.188 168 N C 1.364 176.884 175.510 0.018 0.000 1.024 168 N CA 1.864 54.926 53.050 0.020 0.000 0.852 168 N CB 0.081 38.583 38.487 0.026 0.000 1.003 168 N HN 0.298 nan 8.380 nan 0.000 0.424 169 G N -0.808 107.992 108.800 0.000 0.000 2.184 169 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 169 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 169 G C 0.698 175.585 174.900 -0.023 0.000 0.975 169 G CA 1.338 46.433 45.100 -0.008 0.000 0.642 169 G HN 0.694 nan 8.290 nan 0.000 0.536 170 T N -1.961 112.577 114.554 -0.028 0.000 3.231 170 T HA 0.670 5.020 4.350 0.000 0.000 0.292 170 T C 0.397 175.038 174.700 -0.099 0.000 1.001 170 T CA -0.042 62.023 62.100 -0.060 0.000 0.920 170 T CB 0.179 69.012 68.868 -0.058 0.000 1.140 170 T HN 0.452 nan 8.240 nan 0.000 0.525 171 I N 1.289 121.797 120.570 -0.103 0.000 2.406 171 I HA 0.389 4.559 4.170 0.000 0.000 0.290 171 I C 0.827 176.810 176.117 -0.223 0.000 0.999 171 I CA -0.709 60.495 61.300 -0.160 0.000 1.124 171 I CB 2.269 40.188 38.000 -0.134 0.000 1.289 171 I HN 0.008 nan 8.210 nan 0.000 0.441 172 S N 3.955 119.508 115.700 -0.246 0.000 2.406 172 S HA 0.341 4.811 4.470 0.000 0.000 0.224 172 S C 0.483 174.797 174.600 -0.476 0.000 1.030 172 S CA 0.463 58.516 58.200 -0.246 0.000 0.958 172 S CB 0.291 63.401 63.200 -0.150 0.000 0.811 172 S HN 0.784 nan 8.310 nan 0.000 0.489 173 A N 0.388 122.851 122.820 -0.595 0.000 2.608 173 A HA 0.767 5.087 4.320 0.000 0.000 0.292 173 A C -1.279 176.019 177.584 -0.475 0.000 1.066 173 A CA -0.603 50.770 52.037 -1.107 0.000 0.676 173 A CB 1.184 19.898 19.000 -0.477 0.000 1.277 173 A HN 0.233 nan 8.150 nan 0.000 0.413 174 M N 1.512 120.899 119.600 -0.355 0.000 2.484 174 M HA 0.808 5.288 4.480 0.000 0.000 0.289 174 M C -2.321 174.161 176.300 0.303 0.000 1.206 174 M CA -0.663 54.727 55.300 0.149 0.000 0.892 174 M CB 1.922 34.573 32.600 0.086 0.000 1.712 174 M HN 0.818 nan 8.290 nan 0.000 0.462 175 L N 1.636 122.972 121.223 0.188 0.000 2.465 175 L HA 0.776 5.116 4.340 0.000 0.000 0.257 175 L C 0.001 176.871 176.870 -0.000 0.000 0.988 175 L CA -0.796 54.047 54.840 0.006 0.000 0.827 175 L CB 2.435 44.352 42.059 -0.237 0.000 1.397 175 L HN 0.888 nan 8.230 nan 0.000 0.410 176 G N 0.084 108.832 108.800 -0.087 0.000 2.636 176 G HA2 0.284 4.244 3.960 0.000 0.000 0.246 176 G HA3 0.284 4.244 3.960 0.000 0.000 0.246 176 G C 0.887 175.823 174.900 0.060 0.000 1.216 176 G CA 0.221 45.294 45.100 -0.045 0.000 0.854 176 G HN 0.900 nan 8.290 nan 0.000 0.572 177 G N -1.711 107.167 108.800 0.130 0.000 2.598 177 G HA2 0.264 4.224 3.960 0.000 0.000 0.215 177 G HA3 0.264 4.224 3.960 0.000 0.000 0.215 177 G C 0.396 175.372 174.900 0.126 0.000 1.131 177 G CA 0.874 46.059 45.100 0.143 0.000 0.785 177 G HN 1.525 nan 8.290 nan 0.000 0.539 178 V N -1.556 118.431 119.914 0.121 0.000 3.345 178 V HA 0.212 4.332 4.120 0.000 0.000 0.481 178 V C 0.994 177.172 176.094 0.139 0.000 0.682 178 V CA 0.477 62.850 62.300 0.122 0.000 2.024 178 V CB -1.265 30.637 31.823 0.132 0.000 2.475 178 V HN 1.947 nan 8.190 nan 0.000 0.501 179 G N 3.420 112.315 108.800 0.157 0.000 2.955 179 G HA2 0.306 4.266 3.960 0.000 0.000 0.230 179 G HA3 0.306 4.266 3.960 0.000 0.000 0.230 179 G C -0.058 174.961 174.900 0.198 0.000 1.587 179 G CA 0.356 45.560 45.100 0.173 0.000 1.216 179 G HN 2.559 nan 8.290 nan 0.000 0.527 180 S N -0.051 115.765 115.700 0.194 0.000 2.569 180 S HA 0.855 5.325 4.470 0.000 0.000 0.280 180 S C 0.250 174.958 174.600 0.180 0.000 1.111 180 S CA 0.563 58.882 58.200 0.198 0.000 0.887 180 S CB 1.797 65.105 63.200 0.180 0.000 1.095 180 S HN 2.112 nan 8.310 nan 0.000 0.476 181 G N 0.340 109.217 108.800 0.128 0.000 2.736 181 G HA2 0.759 4.719 3.960 0.000 0.000 0.229 181 G HA3 0.759 4.719 3.960 0.000 0.000 0.229 181 G C -1.200 173.704 174.900 0.007 0.000 1.380 181 G CA -0.823 44.298 45.100 0.035 0.000 1.040 181 G HN 0.990 nan 8.290 nan 0.000 0.568 182 L N -2.572 118.632 121.223 -0.031 0.000 2.568 182 L HA 0.637 4.977 4.340 0.000 0.000 0.257 182 L C -0.677 176.193 176.870 -0.001 0.000 1.024 182 L CA -1.551 53.294 54.840 0.009 0.000 0.854 182 L CB 1.237 43.318 42.059 0.036 0.000 1.460 182 L HN 0.637 nan 8.230 nan 0.000 0.409 183 Q N 0.796 120.607 119.800 0.018 0.000 2.322 183 Q HA 0.736 5.076 4.340 0.000 0.000 0.265 183 Q C -1.153 174.856 176.000 0.016 0.000 0.985 183 Q CA -0.568 55.246 55.803 0.018 0.000 0.849 183 Q CB 1.625 30.376 28.738 0.022 0.000 1.274 183 Q HN 0.716 nan 8.270 nan 0.000 0.449 184 L N 2.936 124.162 121.223 0.005 0.000 2.475 184 L HA 0.153 4.493 4.340 0.000 0.000 0.250 184 L C 1.254 178.112 176.870 -0.019 0.000 1.224 184 L CA -0.019 54.811 54.840 -0.016 0.000 0.821 184 L CB 0.224 42.254 42.059 -0.050 0.000 1.141 184 L HN 0.835 nan 8.230 nan 0.000 0.494 185 N N 0.328 119.011 118.700 -0.029 0.000 2.309 185 N HA -0.173 4.567 4.740 0.000 0.000 0.182 185 N C 0.851 176.338 175.510 -0.039 0.000 1.018 185 N CA 0.926 53.961 53.050 -0.025 0.000 0.876 185 N CB 0.037 38.508 38.487 -0.027 0.000 0.972 185 N HN 0.697 nan 8.380 nan 0.000 0.434 186 D N -0.563 119.798 120.400 -0.064 0.000 2.349 186 D HA 0.021 4.661 4.640 0.000 0.000 0.224 186 D C 1.292 177.563 176.300 -0.048 0.000 1.029 186 D CA 0.813 54.772 54.000 -0.069 0.000 0.879 186 D CB -0.010 40.723 40.800 -0.111 0.000 0.906 186 D HN 0.286 nan 8.370 nan 0.000 0.528 187 G N 0.009 108.790 108.800 -0.032 0.000 2.238 187 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 187 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 187 G C 0.260 175.154 174.900 -0.011 0.000 0.996 187 G CA -0.078 45.012 45.100 -0.018 0.000 0.632 187 G HN 0.415 nan 8.290 nan 0.000 0.503 188 K N 1.079 121.473 120.400 -0.011 0.000 2.382 188 K HA 0.379 4.699 4.320 0.000 0.000 0.275 188 K C 0.357 176.989 176.600 0.053 0.000 1.009 188 K CA -0.356 55.949 56.287 0.029 0.000 0.970 188 K CB 0.485 33.025 32.500 0.066 0.000 0.934 188 K HN 0.075 nan 8.250 nan 0.000 0.479 189 L N 3.465 124.718 121.223 0.051 0.000 2.326 189 L HA 0.319 4.659 4.340 0.000 0.000 0.278 189 L C 0.006 177.021 176.870 0.241 0.000 1.092 189 L CA -0.323 54.566 54.840 0.082 0.000 0.810 189 L CB 0.949 43.047 42.059 0.065 0.000 1.153 189 L HN 0.287 nan 8.230 nan 0.000 0.439 190 V N 4.047 124.074 119.914 0.188 0.000 2.482 190 V HA 0.387 4.507 4.120 0.000 0.000 0.295 190 V C -0.617 175.592 176.094 0.192 0.000 1.026 190 V CA -0.497 61.984 62.300 0.302 0.000 0.856 190 V CB 1.799 33.710 31.823 0.147 0.000 1.001 190 V HN 0.390 nan 8.190 nan 0.000 0.424 191 F N 7.285 127.475 119.950 0.399 0.000 2.405 191 F HA 0.524 5.051 4.527 0.000 0.000 0.355 191 F C -1.817 174.145 175.800 0.270 0.000 1.121 191 F CA -2.585 55.558 58.000 0.238 0.000 1.112 191 F CB 1.744 40.790 39.000 0.076 0.000 1.126 191 F HN 0.294 nan 8.300 nan 0.000 0.481 192 P HA 0.143 nan 4.420 nan 0.000 0.268 192 P C -0.873 176.600 177.300 0.288 0.000 1.205 192 P CA 0.113 63.421 63.100 0.347 0.000 0.771 192 P CB 1.256 33.111 31.700 0.258 0.000 0.858 193 V N 0.620 120.676 119.914 0.237 0.000 3.102 193 V HA 0.645 4.765 4.120 0.000 0.000 0.312 193 V C -0.755 175.426 176.094 0.146 0.000 1.135 193 V CA -1.046 61.352 62.300 0.163 0.000 1.022 193 V CB 1.922 33.822 31.823 0.127 0.000 1.056 193 V HN 0.531 nan 8.190 nan 0.000 0.436 194 Q N 3.557 123.460 119.800 0.171 0.000 2.377 194 Q HA 0.861 5.201 4.340 0.000 0.000 0.271 194 Q C -0.850 175.300 176.000 0.250 0.000 1.077 194 Q CA -0.863 55.066 55.803 0.210 0.000 0.820 194 Q CB 2.687 31.620 28.738 0.326 0.000 1.347 194 Q HN 0.963 nan 8.270 nan 0.000 0.444 195 M N -1.012 118.666 119.600 0.130 0.000 2.421 195 M HA 0.635 5.115 4.480 0.000 0.000 0.287 195 M C -1.674 174.526 176.300 -0.167 0.000 1.183 195 M CA -1.150 54.171 55.300 0.034 0.000 0.916 195 M CB 1.997 34.603 32.600 0.009 0.000 1.701 195 M HN 0.351 nan 8.290 nan 0.000 0.470 196 V N 3.559 123.288 119.914 -0.309 0.000 2.407 196 V HA 0.552 4.672 4.120 0.000 0.000 0.278 196 V C 0.182 176.108 176.094 -0.280 0.000 1.037 196 V CA -0.641 61.415 62.300 -0.407 0.000 0.900 196 V CB 1.272 32.745 31.823 -0.584 0.000 0.983 196 V HN 0.807 nan 8.190 nan 0.000 0.459 197 R N 2.100 122.445 120.500 -0.259 0.000 2.573 197 R HA 0.478 4.818 4.340 0.000 0.000 0.272 197 R C 0.430 176.617 176.300 -0.188 0.000 1.009 197 R CA -0.483 55.481 56.100 -0.227 0.000 1.059 197 R CB 1.142 31.284 30.300 -0.263 0.000 1.112 197 R HN 0.857 nan 8.270 nan 0.000 0.517 198 T N -1.489 112.973 114.554 -0.155 0.000 2.795 198 T HA 0.022 4.372 4.350 0.000 0.000 0.314 198 T C 1.270 175.900 174.700 -0.118 0.000 1.069 198 T CA -0.489 61.540 62.100 -0.119 0.000 1.071 198 T CB 0.892 69.705 68.868 -0.092 0.000 0.988 198 T HN 0.496 nan 8.240 nan 0.000 0.543 199 K N 1.078 121.420 120.400 -0.095 0.000 2.218 199 K HA -0.186 4.134 4.320 0.000 0.000 0.205 199 K C 1.934 178.482 176.600 -0.086 0.000 1.046 199 K CA 1.648 57.880 56.287 -0.091 0.000 0.933 199 K CB -0.256 32.201 32.500 -0.072 0.000 0.728 199 K HN 0.809 nan 8.250 nan 0.000 0.454 200 N N 0.353 119.005 118.700 -0.080 0.000 2.412 200 N HA -0.066 4.674 4.740 0.000 0.000 0.184 200 N C 0.249 175.707 175.510 -0.087 0.000 1.101 200 N CA 0.148 53.154 53.050 -0.073 0.000 0.881 200 N CB 0.172 38.624 38.487 -0.058 0.000 0.969 200 N HN 0.006 nan 8.380 nan 0.000 0.459 201 I N 1.945 122.447 120.570 -0.113 0.000 2.474 201 I HA 0.042 4.212 4.170 0.000 0.000 0.287 201 I C 1.336 177.371 176.117 -0.137 0.000 1.048 201 I CA -0.039 61.178 61.300 -0.139 0.000 1.383 201 I CB 1.262 39.148 38.000 -0.189 0.000 1.412 201 I HN -0.042 nan 8.210 nan 0.000 0.531 202 T N 3.330 117.808 114.554 -0.128 0.000 2.867 202 T HA -0.058 4.292 4.350 0.000 0.000 0.268 202 T C 0.942 175.557 174.700 -0.143 0.000 1.057 202 T CA 0.971 63.000 62.100 -0.118 0.000 1.136 202 T CB -0.217 68.593 68.868 -0.098 0.000 0.874 202 T HN 0.786 nan 8.240 nan 0.000 0.466 203 T N 0.638 115.084 114.554 -0.181 0.000 2.780 203 T HA 0.435 4.785 4.350 0.000 0.000 0.294 203 T C 1.396 175.967 174.700 -0.216 0.000 0.949 203 T CA -0.721 61.256 62.100 -0.204 0.000 1.074 203 T CB 1.643 70.364 68.868 -0.245 0.000 0.910 203 T HN -0.120 nan 8.240 nan 0.000 0.501 204 V N 2.470 122.263 119.914 -0.202 0.000 2.358 204 V HA 0.037 4.157 4.120 0.000 0.000 0.246 204 V C 0.859 176.802 176.094 -0.251 0.000 1.047 204 V CA 1.065 63.236 62.300 -0.214 0.000 1.035 204 V CB -0.579 31.127 31.823 -0.195 0.000 0.658 204 V HN 0.697 nan 8.190 nan 0.000 0.452 205 L N 0.497 121.574 121.223 -0.243 0.000 2.354 205 L HA 0.612 4.952 4.340 0.000 0.000 0.269 205 L C -0.611 176.121 176.870 -0.230 0.000 1.005 205 L CA -0.024 54.676 54.840 -0.233 0.000 0.819 205 L CB 1.674 43.621 42.059 -0.187 0.000 1.311 205 L HN 0.260 nan 8.230 nan 0.000 0.423 206 N N -0.037 118.554 118.700 -0.182 0.000 2.525 206 N HA 0.597 5.337 4.740 0.000 0.000 0.270 206 N C -0.858 174.598 175.510 -0.089 0.000 1.321 206 N CA -0.354 52.595 53.050 -0.168 0.000 0.797 206 N CB 2.905 41.306 38.487 -0.143 0.000 1.529 206 N HN 0.627 nan 8.380 nan 0.000 0.491 207 T N -2.595 111.879 114.554 -0.132 0.000 2.912 207 T HA 0.815 5.165 4.350 0.000 0.000 0.288 207 T C 0.050 174.673 174.700 -0.128 0.000 1.030 207 T CA -0.544 61.493 62.100 -0.105 0.000 1.020 207 T CB 2.146 70.915 68.868 -0.164 0.000 1.056 207 T HN 0.438 nan 8.240 nan 0.000 0.480 208 S N 0.321 116.010 115.700 -0.017 0.000 2.862 208 S HA 0.804 5.274 4.470 0.000 0.000 0.300 208 S C -2.088 172.648 174.600 0.227 0.000 1.240 208 S CA -0.828 57.395 58.200 0.038 0.000 1.025 208 S CB 0.329 63.497 63.200 -0.053 0.000 1.340 208 S HN 1.175 nan 8.310 nan 0.000 0.544 209 F N 1.030 121.091 119.950 0.185 0.000 2.686 209 F HA 0.829 5.357 4.527 0.000 0.000 0.311 209 F C -0.952 174.987 175.800 0.231 0.000 1.128 209 F CA -1.275 56.857 58.000 0.221 0.000 0.946 209 F CB 0.811 39.966 39.000 0.259 0.000 1.336 209 F HN 0.623 nan 8.300 nan 0.000 0.457 210 I N 0.724 121.582 120.570 0.480 0.000 2.693 210 I HA 0.823 4.993 4.170 0.000 0.000 0.303 210 I C -1.614 175.027 176.117 0.874 0.000 1.025 210 I CA -1.264 60.317 61.300 0.468 0.000 1.086 210 I CB 2.179 40.373 38.000 0.322 0.000 1.268 210 I HN 0.855 nan 8.210 nan 0.000 0.440 211 Y N 1.850 122.562 120.300 0.686 0.000 2.581 211 Y HA 0.853 5.403 4.550 0.000 0.000 0.345 211 Y C -0.667 175.319 175.900 0.143 0.000 1.036 211 Y CA -1.106 57.314 58.100 0.533 0.000 1.042 211 Y CB 1.586 40.370 38.460 0.539 0.000 1.289 211 Y HN 0.767 nan 8.280 nan 0.000 0.471 212 S N -0.069 115.568 115.700 -0.104 0.000 2.550 212 S HA 0.478 4.948 4.470 0.000 0.000 0.270 212 S C -0.387 174.076 174.600 -0.229 0.000 1.145 212 S CA -0.162 57.732 58.200 -0.510 0.000 0.852 212 S CB 1.695 63.917 63.200 -1.630 0.000 1.119 212 S HN 0.847 nan 8.310 nan 0.000 0.465 213 T N 1.566 116.022 114.554 -0.164 0.000 3.010 213 T HA 0.048 4.398 4.350 0.000 0.000 0.252 213 T C 0.905 175.530 174.700 -0.125 0.000 1.047 213 T CA 1.165 63.212 62.100 -0.090 0.000 1.140 213 T CB -0.271 68.573 68.868 -0.040 0.000 0.885 213 T HN 0.793 nan 8.240 nan 0.000 0.464 214 D N -0.004 120.291 120.400 -0.175 0.000 2.398 214 D HA 0.267 4.907 4.640 0.000 0.000 0.210 214 D C 1.555 177.785 176.300 -0.117 0.000 1.094 214 D CA 0.668 54.598 54.000 -0.117 0.000 0.839 214 D CB -0.341 40.412 40.800 -0.079 0.000 0.963 214 D HN 0.402 nan 8.370 nan 0.000 0.506 215 G N 0.595 109.242 108.800 -0.256 0.000 2.225 215 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 215 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 215 G C 0.909 175.892 174.900 0.138 0.000 0.988 215 G CA 0.566 45.653 45.100 -0.022 0.000 0.625 215 G HN 0.433 nan 8.290 nan 0.000 0.527 216 I N 0.290 120.831 120.570 -0.048 0.000 2.900 216 I HA 0.181 4.351 4.170 0.000 0.000 0.251 216 I C 1.120 177.275 176.117 0.063 0.000 1.102 216 I CA 1.085 62.435 61.300 0.083 0.000 1.457 216 I CB 0.117 38.137 38.000 0.033 0.000 1.285 216 I HN 0.079 nan 8.210 nan 0.000 0.459 217 T N 1.700 116.186 114.554 -0.113 0.000 2.743 217 T HA 0.237 4.587 4.350 0.000 0.000 0.293 217 T C -1.205 173.341 174.700 -0.258 0.000 0.945 217 T CA -0.082 61.977 62.100 -0.068 0.000 1.030 217 T CB 0.238 69.074 68.868 -0.053 0.000 0.912 217 T HN 0.040 nan 8.240 nan 0.000 0.483 218 W N 1.392 122.677 121.300 -0.025 0.000 2.719 218 W HA 0.635 5.295 4.660 -0.000 0.000 0.352 218 W C 0.116 176.526 176.519 -0.183 0.000 1.085 218 W CA -0.604 56.697 57.345 -0.073 0.000 1.187 218 W CB 1.539 30.998 29.460 -0.003 0.000 1.417 218 W HN 0.447 nan 8.180 nan 0.000 0.557 219 S N 1.415 117.015 115.700 -0.168 0.000 2.569 219 S HA 0.651 5.121 4.470 0.000 0.000 0.280 219 S C -1.259 173.142 174.600 -0.331 0.000 1.111 219 S CA -0.834 57.142 58.200 -0.372 0.000 0.887 219 S CB 1.329 64.075 63.200 -0.757 0.000 1.095 219 S HN 0.310 nan 8.310 nan 0.000 0.476 220 L N 3.405 124.520 121.223 -0.180 0.000 2.317 220 L HA 0.513 4.853 4.340 0.000 0.000 0.281 220 L C -1.934 174.846 176.870 -0.150 0.000 1.024 220 L CA -2.102 52.643 54.840 -0.159 0.000 0.810 220 L CB 1.644 43.625 42.059 -0.130 0.000 1.240 220 L HN 0.446 nan 8.230 nan 0.000 0.427 221 P HA 0.036 nan 4.420 nan 0.000 0.271 221 P C 0.280 177.431 177.300 -0.248 0.000 1.244 221 P CA -0.317 62.645 63.100 -0.230 0.000 0.793 221 P CB 0.715 32.127 31.700 -0.481 0.000 0.984 222 S N -0.650 114.943 115.700 -0.177 0.000 2.436 222 S HA 0.084 4.554 4.470 0.000 0.000 0.228 222 S C 1.273 175.687 174.600 -0.311 0.000 1.014 222 S CA 0.425 58.510 58.200 -0.192 0.000 0.950 222 S CB -0.797 62.355 63.200 -0.079 0.000 0.784 222 S HN 0.722 nan 8.310 nan 0.000 0.504 223 G N -0.353 108.290 108.800 -0.263 0.000 2.557 223 G HA2 0.635 4.595 3.960 0.000 0.000 0.302 223 G HA3 0.635 4.595 3.960 0.000 0.000 0.302 223 G C -1.389 173.301 174.900 -0.350 0.000 1.311 223 G CA -0.929 44.057 45.100 -0.189 0.000 1.030 223 G HN 0.318 nan 8.290 nan 0.000 0.509 224 Y N -2.044 118.321 120.300 0.108 0.000 2.504 224 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 224 Y C 0.115 175.943 175.900 -0.120 0.000 1.023 224 Y CA -0.931 57.159 58.100 -0.017 0.000 1.020 224 Y CB 1.795 40.205 38.460 -0.085 0.000 1.282 224 Y HN 0.647 nan 8.280 nan 0.000 0.454 225 C N 2.643 121.751 119.300 -0.321 0.000 2.364 225 C HA 0.509 4.969 4.460 0.000 0.000 0.356 225 C C 0.035 174.746 174.990 -0.467 0.000 1.201 225 C CA -0.406 58.186 59.018 -0.711 0.000 2.227 225 C CB 0.199 27.079 27.740 -1.433 0.000 2.387 225 C HN 0.777 nan 8.230 nan 0.000 0.546 226 E N 1.615 121.481 120.200 -0.556 0.000 2.408 226 E HA 0.191 4.541 4.350 0.000 0.000 0.259 226 E C 0.887 177.133 176.600 -0.590 0.000 1.110 226 E CA 0.582 56.640 56.400 -0.570 0.000 0.929 226 E CB 0.745 30.046 29.700 -0.665 0.000 0.971 226 E HN 0.942 nan 8.360 nan 0.000 0.438 227 G N 0.790 109.233 108.800 -0.594 0.000 2.437 227 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 227 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 227 G C 0.262 175.043 174.900 -0.199 0.000 1.174 227 G CA 0.316 45.210 45.100 -0.344 0.000 0.811 227 G HN 0.472 nan 8.290 nan 0.000 0.537 228 F N -0.096 119.817 119.950 -0.062 0.000 2.958 228 F HA -0.302 4.225 4.527 0.000 0.000 0.240 228 F C 2.140 177.942 175.800 0.004 0.000 1.487 228 F CA 1.304 59.294 58.000 -0.017 0.000 1.873 228 F CB -1.433 37.572 39.000 0.008 0.000 0.531 228 F HN 0.203 nan 8.300 nan 0.000 0.277 229 G N -0.495 108.457 108.800 0.254 0.000 3.314 229 G HA2 0.381 4.341 3.960 0.000 0.000 0.238 229 G HA3 0.381 4.341 3.960 0.000 0.000 0.238 229 G C 0.853 175.853 174.900 0.167 0.000 1.184 229 G CA 1.333 46.538 45.100 0.176 0.000 0.806 229 G HN 1.560 nan 8.290 nan 0.000 0.536 230 S N -0.640 115.149 115.700 0.149 0.000 2.426 230 S HA -0.349 4.121 4.470 0.000 0.000 0.246 230 S C 0.518 175.210 174.600 0.153 0.000 1.339 230 S CA 1.994 60.274 58.200 0.133 0.000 1.672 230 S CB -1.391 61.889 63.200 0.132 0.000 2.267 230 S HN 0.595 nan 8.310 nan 0.000 0.708 231 E N 3.905 124.202 120.200 0.161 0.000 2.414 231 E HA 0.460 4.810 4.350 0.000 0.000 0.263 231 E C 0.529 177.194 176.600 0.109 0.000 1.000 231 E CA 0.463 56.942 56.400 0.132 0.000 0.914 231 E CB 0.211 29.967 29.700 0.094 0.000 0.948 231 E HN 0.751 nan 8.360 nan 0.000 0.444 232 N N 1.811 120.578 118.700 0.113 0.000 2.961 232 N HA 0.209 4.949 4.740 0.000 0.000 0.245 232 N C -1.458 174.130 175.510 0.131 0.000 1.404 232 N CA -0.748 52.371 53.050 0.114 0.000 0.880 232 N CB 1.243 39.791 38.487 0.102 0.000 1.461 232 N HN 0.398 nan 8.380 nan 0.000 0.510 233 N N -0.449 118.331 118.700 0.134 0.000 2.312 233 N HA 0.622 5.362 4.740 0.000 0.000 0.296 233 N C -1.054 174.536 175.510 0.134 0.000 1.193 233 N CA -0.703 52.433 53.050 0.144 0.000 0.773 233 N CB 2.542 41.115 38.487 0.144 0.000 1.435 233 N HN 0.383 nan 8.380 nan 0.000 0.484 234 I N 1.808 122.457 120.570 0.131 0.000 2.569 234 I HA 0.501 4.671 4.170 0.000 0.000 0.296 234 I C -0.602 175.555 176.117 0.068 0.000 1.028 234 I CA -0.821 60.545 61.300 0.111 0.000 1.082 234 I CB 1.850 39.923 38.000 0.122 0.000 1.264 234 I HN 0.436 nan 8.210 nan 0.000 0.429 235 I N 1.177 121.764 120.570 0.029 0.000 2.785 235 I HA 0.604 4.774 4.170 0.000 0.000 0.302 235 I C -0.684 175.432 176.117 -0.001 0.000 1.069 235 I CA -0.709 60.599 61.300 0.013 0.000 1.045 235 I CB 2.067 40.057 38.000 -0.017 0.000 1.236 235 I HN 0.545 nan 8.210 nan 0.000 0.429 236 E N 3.437 123.652 120.200 0.024 0.000 2.174 236 E HA 0.377 4.727 4.350 0.000 0.000 0.282 236 E C -1.995 174.674 176.600 0.116 0.000 0.992 236 E CA -0.610 55.807 56.400 0.028 0.000 0.803 236 E CB 1.330 31.038 29.700 0.014 0.000 1.090 236 E HN 0.573 nan 8.360 nan 0.000 0.396 237 F N 6.072 125.953 119.950 -0.114 0.000 2.610 237 F HA 0.329 4.856 4.527 -0.000 0.000 0.355 237 F C -0.685 175.073 175.800 -0.070 0.000 1.140 237 F CA -1.109 56.831 58.000 -0.101 0.000 1.037 237 F CB 0.505 39.396 39.000 -0.181 0.000 1.287 237 F HN 0.586 nan 8.300 nan 0.000 0.457 238 N N 4.138 122.675 118.700 -0.271 0.000 2.725 238 N HA -0.237 4.503 4.740 0.000 0.000 0.251 238 N C 0.622 176.040 175.510 -0.154 0.000 1.031 238 N CA 0.909 53.801 53.050 -0.263 0.000 0.720 238 N CB -1.246 37.013 38.487 -0.380 0.000 0.930 238 N HN 1.210 nan 8.380 nan 0.000 0.543 239 A N -1.600 121.158 122.820 -0.104 0.000 2.681 239 A HA -0.283 4.037 4.320 0.000 0.000 0.304 239 A C 0.765 178.296 177.584 -0.089 0.000 1.516 239 A CA 1.594 53.572 52.037 -0.099 0.000 0.837 239 A CB -1.404 17.525 19.000 -0.118 0.000 0.998 239 A HN 0.498 nan 8.150 nan 0.000 0.466 240 S N -1.438 114.217 115.700 -0.075 0.000 2.672 240 S HA 0.757 5.227 4.470 0.000 0.000 0.276 240 S C 0.197 174.757 174.600 -0.067 0.000 1.207 240 S CA -0.537 57.624 58.200 -0.065 0.000 1.002 240 S CB 1.092 64.267 63.200 -0.040 0.000 0.998 240 S HN 0.494 nan 8.310 nan 0.000 0.542 241 L N 1.934 123.098 121.223 -0.098 0.000 2.329 241 L HA 0.674 5.014 4.340 0.000 0.000 0.279 241 L C -1.143 175.711 176.870 -0.027 0.000 1.014 241 L CA -0.718 54.073 54.840 -0.081 0.000 0.814 241 L CB 1.739 43.710 42.059 -0.148 0.000 1.257 241 L HN 0.296 nan 8.230 nan 0.000 0.424 242 V N 2.270 122.177 119.914 -0.011 0.000 2.638 242 V HA 0.400 4.520 4.120 0.000 0.000 0.306 242 V C -0.615 175.538 176.094 0.098 0.000 1.052 242 V CA -0.818 61.463 62.300 -0.032 0.000 0.885 242 V CB 2.012 33.525 31.823 -0.518 0.000 0.999 242 V HN 0.902 nan 8.190 nan 0.000 0.424 243 N N 2.917 121.762 118.700 0.242 0.000 2.518 243 N HA 0.482 5.222 4.740 0.000 0.000 0.284 243 N C -0.851 174.728 175.510 0.115 0.000 1.230 243 N CA -0.974 52.178 53.050 0.170 0.000 0.941 243 N CB 1.355 39.927 38.487 0.141 0.000 1.219 243 N HN 0.682 nan 8.380 nan 0.000 0.560 244 N N -0.693 118.062 118.700 0.091 0.000 2.549 244 N HA 0.413 5.153 4.740 0.000 0.000 0.290 244 N C -1.856 173.699 175.510 0.075 0.000 1.122 244 N CA -0.515 52.564 53.050 0.048 0.000 0.885 244 N CB 0.907 39.399 38.487 0.009 0.000 1.455 244 N HN 0.559 nan 8.380 nan 0.000 0.521 245 I N 1.717 122.327 120.570 0.067 0.000 2.493 245 I HA 0.396 4.566 4.170 0.000 0.000 0.298 245 I C 0.584 176.736 176.117 0.059 0.000 0.998 245 I CA -1.044 60.311 61.300 0.090 0.000 1.137 245 I CB 1.704 39.799 38.000 0.159 0.000 1.310 245 I HN 0.434 nan 8.210 nan 0.000 0.445 246 R N 4.108 124.660 120.500 0.087 0.000 2.623 246 R HA 0.182 4.522 4.340 0.000 0.000 0.271 246 R C -0.850 175.506 176.300 0.095 0.000 1.043 246 R CA 0.254 56.402 56.100 0.080 0.000 1.083 246 R CB 0.473 30.827 30.300 0.089 0.000 0.974 246 R HN 0.776 nan 8.270 nan 0.000 0.436 247 N N 0.789 119.523 118.700 0.057 0.000 2.504 247 N HA 0.125 4.865 4.740 0.000 0.000 0.268 247 N C -1.865 173.670 175.510 0.041 0.000 1.184 247 N CA -0.473 52.613 53.050 0.060 0.000 0.875 247 N CB 2.396 40.843 38.487 -0.067 0.000 1.630 247 N HN 0.513 nan 8.380 nan 0.000 0.486 248 S N 1.259 116.990 115.700 0.052 0.000 2.498 248 S HA 0.515 4.985 4.470 0.000 0.000 0.281 248 S C 0.903 175.489 174.600 -0.024 0.000 1.265 248 S CA 0.919 59.123 58.200 0.007 0.000 1.071 248 S CB -0.370 62.825 63.200 -0.009 0.000 0.894 248 S HN 0.970 nan 8.310 nan 0.000 0.491 249 G N 3.183 111.959 108.800 -0.040 0.000 2.662 249 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 249 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 249 G C -0.703 174.164 174.900 -0.055 0.000 1.212 249 G CA -0.684 44.386 45.100 -0.049 0.000 0.968 249 G HN 0.670 nan 8.290 nan 0.000 0.576 250 L N 1.967 123.146 121.223 -0.074 0.000 2.331 250 L HA 0.462 4.802 4.340 0.000 0.000 0.278 250 L C 1.484 178.276 176.870 -0.129 0.000 1.106 250 L CA -0.720 54.061 54.840 -0.097 0.000 0.824 250 L CB 0.861 42.860 42.059 -0.100 0.000 1.142 250 L HN 0.469 nan 8.230 nan 0.000 0.443 251 R N 2.635 123.059 120.500 -0.127 0.000 2.734 251 R HA 0.253 4.593 4.340 0.000 0.000 0.266 251 R C -0.411 175.772 176.300 -0.195 0.000 1.044 251 R CA -0.483 55.533 56.100 -0.140 0.000 1.128 251 R CB 0.374 30.590 30.300 -0.140 0.000 1.010 251 R HN 0.446 nan 8.270 nan 0.000 0.461 252 R N 0.199 120.575 120.500 -0.207 0.000 2.832 252 R HA 0.433 4.773 4.340 0.000 0.000 0.271 252 R C -0.646 175.633 176.300 -0.035 0.000 0.996 252 R CA -0.810 55.163 56.100 -0.213 0.000 0.977 252 R CB 2.043 32.063 30.300 -0.466 0.000 1.168 252 R HN 0.589 nan 8.270 nan 0.000 0.482 253 S N 1.480 117.161 115.700 -0.031 0.000 2.668 253 S HA 0.685 5.155 4.470 0.000 0.000 0.277 253 S C -1.613 172.995 174.600 0.013 0.000 1.170 253 S CA -0.553 57.695 58.200 0.079 0.000 0.994 253 S CB 0.347 63.567 63.200 0.034 0.000 1.051 253 S HN 0.324 nan 8.310 nan 0.000 0.484 254 F N 2.077 122.156 119.950 0.215 0.000 2.598 254 F HA 0.635 5.162 4.527 0.000 0.000 0.327 254 F C 0.290 176.361 175.800 0.452 0.000 1.057 254 F CA -0.771 57.443 58.000 0.357 0.000 0.957 254 F CB 1.751 40.984 39.000 0.389 0.000 1.278 254 F HN 0.605 nan 8.300 nan 0.000 0.484 255 E N 0.366 120.927 120.200 0.601 0.000 2.222 255 E HA 0.546 4.896 4.350 0.000 0.000 0.267 255 E C -1.699 174.960 176.600 0.098 0.000 0.884 255 E CA -0.709 55.868 56.400 0.294 0.000 0.764 255 E CB 1.753 31.580 29.700 0.212 0.000 1.169 255 E HN 0.654 nan 8.360 nan 0.000 0.413 256 T N 3.099 117.459 114.554 -0.324 0.000 2.779 256 T HA 0.370 4.720 4.350 0.000 0.000 0.280 256 T C 0.472 175.034 174.700 -0.231 0.000 0.987 256 T CA -0.904 60.867 62.100 -0.549 0.000 0.966 256 T CB 1.666 70.007 68.868 -0.879 0.000 0.933 256 T HN 0.445 nan 8.240 nan 0.000 0.442 257 K N 0.906 121.225 120.400 -0.135 0.000 2.354 257 K HA 0.064 4.384 4.320 0.000 0.000 0.194 257 K C 0.080 176.650 176.600 -0.050 0.000 1.038 257 K CA 0.230 56.478 56.287 -0.066 0.000 1.052 257 K CB 0.348 32.832 32.500 -0.026 0.000 0.861 257 K HN 0.654 nan 8.250 nan 0.000 0.535 258 D N -0.440 119.924 120.400 -0.060 0.000 2.772 258 D HA 0.009 4.649 4.640 0.000 0.000 0.272 258 D C -0.129 176.220 176.300 0.081 0.000 1.314 258 D CA -0.945 53.054 54.000 -0.001 0.000 0.835 258 D CB -0.526 40.266 40.800 -0.014 0.000 1.080 258 D HN -0.065 nan 8.370 nan 0.000 0.482 259 F N 1.901 121.780 119.950 -0.118 0.000 2.943 259 F HA -0.086 4.441 4.527 0.000 0.000 0.258 259 F C 1.427 177.294 175.800 0.112 0.000 0.995 259 F CA 1.186 59.174 58.000 -0.020 0.000 0.896 259 F CB -1.174 37.794 39.000 -0.052 0.000 0.821 259 F HN 0.576 nan 8.300 nan 0.000 0.828 260 G N 0.364 109.098 108.800 -0.109 0.000 2.176 260 G HA2 -0.381 3.579 3.960 0.000 0.000 0.253 260 G HA3 -0.381 3.579 3.960 0.000 0.000 0.253 260 G C 1.044 175.866 174.900 -0.130 0.000 0.979 260 G CA 0.436 45.445 45.100 -0.152 0.000 0.641 260 G HN 0.520 nan 8.290 nan 0.000 0.530 261 K N 0.411 120.741 120.400 -0.116 0.000 2.098 261 K HA 0.239 4.559 4.320 0.000 0.000 0.203 261 K C 1.514 178.108 176.600 -0.010 0.000 1.051 261 K CA 1.715 57.973 56.287 -0.049 0.000 0.957 261 K CB -0.041 32.447 32.500 -0.019 0.000 0.738 261 K HN 0.858 nan 8.250 nan 0.000 0.447 262 T N -2.994 111.516 114.554 -0.072 0.000 2.909 262 T HA 0.604 4.954 4.350 0.000 0.000 0.299 262 T C -1.404 173.279 174.700 -0.028 0.000 1.073 262 T CA -0.954 61.176 62.100 0.050 0.000 0.999 262 T CB 1.209 70.114 68.868 0.062 0.000 1.098 262 T HN 0.083 nan 8.240 nan 0.000 0.477 263 W N 1.514 122.898 121.300 0.139 0.000 2.702 263 W HA 0.627 5.287 4.660 -0.000 0.000 0.331 263 W C 0.018 176.738 176.519 0.335 0.000 1.049 263 W CA -0.444 57.036 57.345 0.225 0.000 1.230 263 W CB 2.335 31.901 29.460 0.177 0.000 1.408 263 W HN 1.048 nan 8.180 nan 0.000 0.492 264 T N -1.239 113.653 114.554 0.565 0.000 2.916 264 T HA 0.531 4.881 4.350 0.000 0.000 0.292 264 T C -0.456 174.440 174.700 0.326 0.000 1.055 264 T CA -1.137 61.238 62.100 0.460 0.000 1.009 264 T CB 1.684 70.697 68.868 0.242 0.000 1.118 264 T HN 0.242 nan 8.240 nan 0.000 0.497 265 E N 0.786 120.944 120.200 -0.071 0.000 2.502 265 E HA 0.209 4.559 4.350 0.000 0.000 0.261 265 E C -1.026 175.496 176.600 -0.129 0.000 0.974 265 E CA 0.177 56.247 56.400 -0.550 0.000 0.936 265 E CB 0.028 29.462 29.700 -0.443 0.000 0.926 265 E HN 0.525 nan 8.360 nan 0.000 0.459 266 F N 5.956 125.745 119.950 -0.268 0.000 2.303 266 F HA 0.337 4.864 4.527 -0.000 0.000 0.368 266 F C -1.990 173.711 175.800 -0.165 0.000 1.105 266 F CA -2.915 55.008 58.000 -0.129 0.000 1.153 266 F CB 1.009 39.969 39.000 -0.067 0.000 1.362 266 F HN 0.364 nan 8.300 nan 0.000 0.511 267 P HA -0.121 nan 4.420 nan 0.000 0.216 267 P C -1.454 175.542 177.300 -0.507 0.000 1.150 267 P CA 1.486 64.344 63.100 -0.404 0.000 0.843 267 P CB -0.641 30.884 31.700 -0.292 0.000 0.787 268 P HA -0.064 nan 4.420 nan 0.000 0.219 268 P C 1.305 178.396 177.300 -0.349 0.000 1.146 268 P CA 1.666 64.429 63.100 -0.561 0.000 0.808 268 P CB -0.324 30.957 31.700 -0.698 0.000 0.779 269 M N -3.023 116.382 119.600 -0.325 0.000 2.279 269 M HA 0.129 4.609 4.480 0.000 0.000 0.299 269 M C 0.054 176.226 176.300 -0.214 0.000 0.970 269 M CA -0.221 54.907 55.300 -0.286 0.000 1.065 269 M CB 0.385 32.794 32.600 -0.319 0.000 1.669 269 M HN -0.226 nan 8.290 nan 0.000 0.582 270 D N 2.215 122.497 120.400 -0.196 0.000 2.383 270 D HA 0.083 4.723 4.640 0.000 0.000 0.252 270 D C 0.078 176.272 176.300 -0.176 0.000 1.166 270 D CA 0.995 54.874 54.000 -0.201 0.000 0.879 270 D CB 0.542 41.190 40.800 -0.254 0.000 1.164 270 D HN 0.101 nan 8.370 nan 0.000 0.462 271 K N 1.889 122.187 120.400 -0.170 0.000 3.160 271 K HA -0.206 4.114 4.320 0.000 0.000 0.280 271 K C 0.646 177.178 176.600 -0.113 0.000 1.154 271 K CA 0.509 56.712 56.287 -0.141 0.000 0.822 271 K CB -0.483 31.942 32.500 -0.125 0.000 1.239 271 K HN 0.418 nan 8.250 nan 0.000 0.489 272 K N 0.058 120.393 120.400 -0.109 0.000 2.211 272 K HA 0.101 4.421 4.320 0.000 0.000 0.201 272 K C 0.875 177.408 176.600 -0.110 0.000 1.052 272 K CA 0.653 56.900 56.287 -0.066 0.000 0.973 272 K CB 0.567 33.084 32.500 0.028 0.000 0.766 272 K HN 0.060 nan 8.250 nan 0.000 0.466 273 V N 2.028 121.839 119.914 -0.171 0.000 2.628 273 V HA 0.186 4.306 4.120 0.000 0.000 0.306 273 V C -0.948 175.052 176.094 -0.157 0.000 1.045 273 V CA -1.153 60.990 62.300 -0.261 0.000 0.905 273 V CB 2.160 33.710 31.823 -0.456 0.000 0.997 273 V HN 0.044 nan 8.190 nan 0.000 0.436 274 D N 2.670 123.001 120.400 -0.115 0.000 2.303 274 D HA 0.355 4.995 4.640 0.000 0.000 0.236 274 D C 0.247 176.528 176.300 -0.032 0.000 1.068 274 D CA -0.292 53.669 54.000 -0.064 0.000 0.830 274 D CB 1.291 42.062 40.800 -0.047 0.000 1.109 274 D HN 0.416 nan 8.370 nan 0.000 0.496 275 N N 3.188 121.878 118.700 -0.017 0.000 2.205 275 N HA 0.135 4.875 4.740 0.000 0.000 0.201 275 N C 0.349 175.862 175.510 0.005 0.000 1.128 275 N CA -0.174 52.886 53.050 0.017 0.000 0.867 275 N CB 0.338 38.850 38.487 0.041 0.000 0.996 275 N HN 0.460 nan 8.380 nan 0.000 0.503 276 R N 0.241 120.727 120.500 -0.023 0.000 3.840 276 R HA -0.242 4.098 4.340 0.000 0.000 0.475 276 R C -0.206 176.042 176.300 -0.087 0.000 0.241 276 R CA 0.656 56.726 56.100 -0.050 0.000 1.492 276 R CB -1.221 29.055 30.300 -0.039 0.000 1.021 276 R HN 0.226 nan 8.270 nan 0.000 0.556 277 N N 0.882 119.486 118.700 -0.159 0.000 2.292 277 N HA -0.049 4.691 4.740 0.000 0.000 0.258 277 N C 0.276 175.554 175.510 -0.387 0.000 1.261 277 N CA 1.565 54.399 53.050 -0.360 0.000 0.845 277 N CB 0.026 38.215 38.487 -0.496 0.000 1.064 277 N HN 0.579 nan 8.380 nan 0.000 0.471 278 H N -0.306 118.701 119.070 -0.105 0.000 4.820 278 H HA -0.220 4.336 4.556 -0.000 0.000 0.092 278 H C 0.912 176.253 175.328 0.021 0.000 0.591 278 H CA 1.283 57.282 56.048 -0.083 0.000 1.165 278 H CB -1.476 28.122 29.762 -0.274 0.000 0.547 278 H HN 0.980 nan 8.280 nan 0.000 0.670 279 G N -0.662 108.200 108.800 0.104 0.000 2.781 279 G HA2 0.176 4.136 3.960 0.000 0.000 0.683 279 G HA3 0.176 4.136 3.960 0.000 0.000 0.683 279 G C -0.550 174.453 174.900 0.172 0.000 1.390 279 G CA -0.072 45.096 45.100 0.114 0.000 0.850 279 G HN 1.091 nan 8.290 nan 0.000 0.557 280 V N -1.708 118.282 119.914 0.126 0.000 3.147 280 V HA 0.781 4.901 4.120 0.000 0.000 0.306 280 V C 0.363 176.421 176.094 -0.060 0.000 1.209 280 V CA -0.772 61.593 62.300 0.108 0.000 1.023 280 V CB 1.657 33.541 31.823 0.102 0.000 1.059 280 V HN 1.248 nan 8.190 nan 0.000 0.435 281 Q N 0.876 120.423 119.800 -0.421 0.000 2.432 281 Q HA 0.497 4.837 4.340 0.000 0.000 0.264 281 Q C -0.104 175.767 176.000 -0.216 0.000 1.035 281 Q CA 0.837 56.356 55.803 -0.472 0.000 0.908 281 Q CB 1.330 29.381 28.738 -1.145 0.000 1.280 281 Q HN 1.229 nan 8.270 nan 0.000 0.455 282 G N 0.908 109.678 108.800 -0.050 0.000 2.672 282 G HA2 0.419 4.379 3.960 0.000 0.000 0.292 282 G HA3 0.419 4.379 3.960 0.000 0.000 0.292 282 G C -1.678 173.252 174.900 0.050 0.000 1.375 282 G CA -0.444 44.664 45.100 0.014 0.000 0.890 282 G HN 0.518 nan 8.290 nan 0.000 0.476 283 S N -0.641 115.049 115.700 -0.016 0.000 2.454 283 S HA 0.802 5.272 4.470 0.000 0.000 0.306 283 S C -0.441 174.241 174.600 0.136 0.000 1.100 283 S CA -0.391 57.854 58.200 0.075 0.000 1.087 283 S CB 1.256 64.504 63.200 0.080 0.000 1.019 283 S HN 0.656 nan 8.310 nan 0.000 0.480 284 T N 5.580 120.259 114.554 0.209 0.000 2.921 284 T HA 0.617 4.967 4.350 0.000 0.000 0.297 284 T C -0.476 174.322 174.700 0.164 0.000 1.013 284 T CA -0.552 61.701 62.100 0.255 0.000 0.990 284 T CB 0.789 69.816 68.868 0.266 0.000 1.023 284 T HN 0.760 nan 8.240 nan 0.000 0.447 285 I N -0.565 120.092 120.570 0.145 0.000 3.191 285 I HA 0.864 5.034 4.170 0.000 0.000 0.313 285 I C -0.460 175.702 176.117 0.076 0.000 1.193 285 I CA -1.256 60.111 61.300 0.111 0.000 0.968 285 I CB 2.504 40.581 38.000 0.129 0.000 1.262 285 I HN 0.604 nan 8.210 nan 0.000 0.456 286 T N 0.459 115.045 114.554 0.055 0.000 2.918 286 T HA 0.764 5.114 4.350 0.000 0.000 0.286 286 T C -0.512 174.150 174.700 -0.063 0.000 1.026 286 T CA -0.617 61.492 62.100 0.015 0.000 1.031 286 T CB 1.886 70.778 68.868 0.040 0.000 1.046 286 T HN 0.533 nan 8.240 nan 0.000 0.479 287 I N 2.640 123.122 120.570 -0.146 0.000 2.447 287 I HA 0.366 4.536 4.170 0.000 0.000 0.287 287 I C -2.574 173.451 176.117 -0.154 0.000 1.023 287 I CA -2.899 58.165 61.300 -0.393 0.000 1.083 287 I CB 2.516 40.215 38.000 -0.503 0.000 1.245 287 I HN 0.417 nan 8.210 nan 0.000 0.434 288 P HA 0.074 nan 4.420 nan 0.000 0.271 288 P C -0.627 176.688 177.300 0.026 0.000 1.216 288 P CA -0.237 62.882 63.100 0.031 0.000 0.776 288 P CB 0.834 32.582 31.700 0.080 0.000 0.881 289 S N 2.299 118.035 115.700 0.059 0.000 2.496 289 S HA 0.559 5.029 4.470 0.000 0.000 0.221 289 S C 0.536 175.167 174.600 0.051 0.000 1.260 289 S CA 0.323 58.554 58.200 0.053 0.000 1.181 289 S CB -0.735 62.504 63.200 0.065 0.000 1.136 289 S HN 0.859 nan 8.310 nan 0.000 0.467 290 G N 5.327 114.153 108.800 0.044 0.000 2.596 290 G HA2 -0.392 3.568 3.960 0.000 0.000 0.304 290 G HA3 -0.392 3.568 3.960 0.000 0.000 0.304 290 G C 0.430 175.352 174.900 0.038 0.000 1.189 290 G CA 0.860 45.980 45.100 0.033 0.000 0.986 290 G HN 1.166 nan 8.290 nan 0.000 0.548 291 N N 0.327 119.043 118.700 0.026 0.000 2.230 291 N HA 0.390 5.130 4.740 0.000 0.000 0.202 291 N C 0.665 176.211 175.510 0.060 0.000 1.119 291 N CA 0.650 53.720 53.050 0.034 0.000 0.851 291 N CB 0.523 39.019 38.487 0.014 0.000 0.990 291 N HN 0.640 nan 8.380 nan 0.000 0.497 292 K N -0.407 120.037 120.400 0.072 0.000 2.419 292 K HA 0.524 4.844 4.320 0.000 0.000 0.246 292 K C -1.120 175.625 176.600 0.241 0.000 1.037 292 K CA -0.723 55.665 56.287 0.168 0.000 0.982 292 K CB 0.726 33.244 32.500 0.030 0.000 1.283 292 K HN -0.073 nan 8.250 nan 0.000 0.500 293 L N 0.171 121.635 121.223 0.401 0.000 2.354 293 L HA 0.574 4.914 4.340 0.000 0.000 0.264 293 L C -1.463 175.557 176.870 0.249 0.000 1.008 293 L CA -0.727 54.279 54.840 0.277 0.000 0.819 293 L CB 2.240 44.485 42.059 0.308 0.000 1.339 293 L HN 0.320 nan 8.230 nan 0.000 0.420 294 V N 1.133 121.120 119.914 0.123 0.000 2.789 294 V HA 0.859 4.979 4.120 0.000 0.000 0.311 294 V C -0.414 175.715 176.094 0.058 0.000 1.073 294 V CA -0.986 61.382 62.300 0.113 0.000 0.921 294 V CB 1.783 33.683 31.823 0.128 0.000 1.009 294 V HN 0.855 nan 8.190 nan 0.000 0.426 295 A N 2.630 125.501 122.820 0.084 0.000 2.276 295 A HA 0.900 5.220 4.320 0.000 0.000 0.316 295 A C 0.110 177.807 177.584 0.188 0.000 1.229 295 A CA -0.155 51.946 52.037 0.105 0.000 0.851 295 A CB 0.922 19.977 19.000 0.092 0.000 1.165 295 A HN 1.427 nan 8.150 nan 0.000 0.513 296 A N 2.426 125.340 122.820 0.156 0.000 2.305 296 A HA 0.708 5.028 4.320 0.000 0.000 0.322 296 A C -0.392 177.352 177.584 0.267 0.000 1.187 296 A CA -0.417 51.720 52.037 0.165 0.000 0.825 296 A CB 0.539 19.590 19.000 0.085 0.000 1.164 296 A HN 1.039 nan 8.150 nan 0.000 0.498 297 H N 1.564 120.754 119.070 0.200 0.000 2.865 297 H HA 0.596 5.152 4.556 -0.000 0.000 0.362 297 H C -1.335 174.167 175.328 0.289 0.000 1.114 297 H CA -0.006 56.187 56.048 0.243 0.000 1.208 297 H CB 2.079 32.028 29.762 0.312 0.000 1.727 297 H HN 0.745 nan 8.280 nan 0.000 0.534 298 S N 3.352 118.804 115.700 -0.413 0.000 2.500 298 S HA 0.742 5.213 4.470 0.000 0.000 0.301 298 S C -0.726 173.676 174.600 -0.330 0.000 1.092 298 S CA -0.467 57.648 58.200 -0.141 0.000 1.030 298 S CB 2.014 65.335 63.200 0.200 0.000 1.031 298 S HN 0.804 nan 8.310 nan 0.000 0.483 299 S N 0.966 116.650 115.700 -0.027 0.000 2.636 299 S HA 0.819 5.289 4.470 0.000 0.000 0.268 299 S C -0.751 173.909 174.600 0.100 0.000 1.159 299 S CA -0.887 57.348 58.200 0.058 0.000 0.815 299 S CB 0.647 63.945 63.200 0.163 0.000 1.130 299 S HN 1.675 nan 8.310 nan 0.000 0.471 300 A N 0.505 123.381 122.820 0.094 0.000 2.366 300 A HA 0.472 4.792 4.320 0.000 0.000 0.272 300 A C 0.975 178.609 177.584 0.083 0.000 1.135 300 A CA -0.534 51.548 52.037 0.074 0.000 0.804 300 A CB 0.019 19.082 19.000 0.104 0.000 1.064 300 A HN 0.815 nan 8.150 nan 0.000 0.499 301 Q N 1.229 121.065 119.800 0.060 0.000 2.170 301 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 301 Q C 0.120 176.143 176.000 0.038 0.000 0.976 301 Q CA 0.944 56.782 55.803 0.060 0.000 0.858 301 Q CB -0.069 28.688 28.738 0.030 0.000 0.907 301 Q HN 0.908 nan 8.270 nan 0.000 0.433 302 N N 0.541 119.264 118.700 0.039 0.000 2.671 302 N HA -0.193 4.547 4.740 0.000 0.000 0.261 302 N C -0.152 175.369 175.510 0.019 0.000 1.053 302 N CA 0.601 53.675 53.050 0.041 0.000 0.732 302 N CB -0.556 37.960 38.487 0.049 0.000 0.887 302 N HN 0.256 nan 8.380 nan 0.000 0.546 303 K N -0.013 120.394 120.400 0.011 0.000 2.209 303 K HA -0.047 4.273 4.320 0.000 0.000 0.204 303 K C 0.950 177.552 176.600 0.003 0.000 1.048 303 K CA 1.511 57.799 56.287 0.001 0.000 0.940 303 K CB -0.086 32.409 32.500 -0.010 0.000 0.729 303 K HN 0.561 nan 8.250 nan 0.000 0.451 304 N N 0.978 119.686 118.700 0.014 0.000 2.461 304 N HA -0.069 4.671 4.740 0.000 0.000 0.188 304 N C -0.316 175.200 175.510 0.009 0.000 1.134 304 N CA -0.201 52.859 53.050 0.016 0.000 0.878 304 N CB 0.071 38.577 38.487 0.032 0.000 0.972 304 N HN 0.079 nan 8.380 nan 0.000 0.456 305 N N 1.338 120.038 118.700 -0.001 0.000 2.714 305 N HA -0.175 4.565 4.740 0.000 0.000 0.253 305 N C -1.628 173.857 175.510 -0.042 0.000 1.024 305 N CA 1.229 54.259 53.050 -0.033 0.000 0.726 305 N CB -0.918 37.543 38.487 -0.043 0.000 0.908 305 N HN 0.567 nan 8.380 nan 0.000 0.542 306 D N -2.450 117.954 120.400 0.007 0.000 3.376 306 D HA 0.145 4.785 4.640 0.000 0.000 0.344 306 D C 0.294 176.660 176.300 0.109 0.000 1.428 306 D CA -0.486 53.545 54.000 0.052 0.000 0.949 306 D CB -0.555 40.296 40.800 0.085 0.000 1.451 306 D HN -0.106 nan 8.370 nan 0.000 0.578 307 Y N 0.016 120.434 120.300 0.197 0.000 2.632 307 Y HA 0.075 4.625 4.550 -0.000 0.000 0.301 307 Y C 2.294 178.259 175.900 0.108 0.000 1.172 307 Y CA 1.344 59.513 58.100 0.115 0.000 1.328 307 Y CB -0.502 37.959 38.460 0.001 0.000 1.016 307 Y HN 0.572 nan 8.280 nan 0.000 0.529 308 T N -3.162 111.531 114.554 0.233 0.000 3.055 308 T HA -0.039 4.311 4.350 0.000 0.000 0.265 308 T C 1.006 175.812 174.700 0.176 0.000 1.111 308 T CA 0.033 62.242 62.100 0.182 0.000 1.118 308 T CB -0.309 68.636 68.868 0.128 0.000 0.909 308 T HN 0.230 nan 8.240 nan 0.000 0.501 309 R N 2.023 122.625 120.500 0.171 0.000 3.158 309 R HA -0.140 4.200 4.340 0.000 0.000 0.244 309 R C 0.264 176.644 176.300 0.133 0.000 0.900 309 R CA 0.342 56.539 56.100 0.162 0.000 0.618 309 R CB -2.236 28.199 30.300 0.225 0.000 1.061 309 R HN 0.824 nan 8.270 nan 0.000 0.471 310 S N 0.313 116.063 115.700 0.084 0.000 2.596 310 S HA 0.116 4.586 4.470 0.000 0.000 0.260 310 S C 0.327 174.928 174.600 0.002 0.000 1.336 310 S CA -0.298 57.925 58.200 0.040 0.000 0.993 310 S CB 0.922 64.122 63.200 -0.001 0.000 0.923 310 S HN 0.420 nan 8.310 nan 0.000 0.567 311 D N 0.182 120.542 120.400 -0.066 0.000 2.828 311 D HA -0.128 4.512 4.640 0.000 0.000 0.241 311 D C -0.683 175.509 176.300 -0.180 0.000 1.142 311 D CA 0.600 54.517 54.000 -0.138 0.000 0.755 311 D CB -1.290 39.448 40.800 -0.104 0.000 1.014 311 D HN 0.630 nan 8.370 nan 0.000 0.420 312 I N 0.972 121.394 120.570 -0.247 0.000 2.517 312 I HA 0.023 4.193 4.170 0.000 0.000 0.285 312 I C 0.946 176.466 176.117 -0.996 0.000 1.106 312 I CA 0.534 61.571 61.300 -0.438 0.000 1.402 312 I CB 0.729 38.511 38.000 -0.363 0.000 1.399 312 I HN -0.057 nan 8.210 nan 0.000 0.535 313 S N 6.361 121.682 115.700 -0.631 0.000 2.599 313 S HA 0.603 5.073 4.470 0.000 0.000 0.294 313 S C -0.739 173.748 174.600 -0.188 0.000 1.094 313 S CA -0.656 57.201 58.200 -0.573 0.000 0.931 313 S CB 2.287 65.220 63.200 -0.446 0.000 1.093 313 S HN 0.410 nan 8.310 nan 0.000 0.488 314 L N 2.632 123.793 121.223 -0.103 0.000 2.289 314 L HA 0.623 4.963 4.340 0.000 0.000 0.285 314 L C -1.838 174.809 176.870 -0.373 0.000 1.049 314 L CA -0.014 54.823 54.840 -0.006 0.000 0.804 314 L CB 0.120 42.220 42.059 0.068 0.000 1.195 314 L HN 0.639 nan 8.230 nan 0.000 0.428 315 Y N 3.266 123.554 120.300 -0.019 0.000 2.536 315 Y HA 0.803 5.353 4.550 0.000 0.000 0.347 315 Y C 0.030 175.848 175.900 -0.136 0.000 1.000 315 Y CA -0.709 57.321 58.100 -0.117 0.000 1.051 315 Y CB 2.061 40.433 38.460 -0.147 0.000 1.259 315 Y HN 0.716 nan 8.280 nan 0.000 0.468 316 A N 1.090 123.862 122.820 -0.079 0.000 2.350 316 A HA 0.751 5.071 4.320 0.000 0.000 0.324 316 A C -1.776 175.802 177.584 -0.010 0.000 1.118 316 A CA -0.652 51.359 52.037 -0.043 0.000 0.783 316 A CB 0.422 19.334 19.000 -0.147 0.000 1.236 316 A HN 0.913 nan 8.150 nan 0.000 0.457 317 H N 1.480 120.688 119.070 0.229 0.000 2.539 317 H HA 0.285 4.841 4.556 0.000 0.000 0.332 317 H C -0.208 175.245 175.328 0.210 0.000 1.031 317 H CA -0.483 55.689 56.048 0.206 0.000 1.206 317 H CB 1.286 31.090 29.762 0.069 0.000 1.446 317 H HN 0.649 nan 8.280 nan 0.000 0.496 318 N N 4.144 123.018 118.700 0.290 0.000 2.399 318 N HA -0.046 4.694 4.740 0.000 0.000 0.259 318 N C 0.428 175.927 175.510 -0.018 0.000 1.160 318 N CA -0.128 52.950 53.050 0.047 0.000 0.946 318 N CB 0.645 38.963 38.487 -0.283 0.000 1.156 318 N HN 0.518 nan 8.380 nan 0.000 0.489 319 L N 4.522 125.664 121.223 -0.135 0.000 2.456 319 L HA -0.046 4.294 4.340 0.000 0.000 0.224 319 L C 0.844 177.424 176.870 -0.483 0.000 1.148 319 L CA 1.175 55.753 54.840 -0.436 0.000 0.825 319 L CB -1.072 40.464 42.059 -0.872 0.000 0.937 319 L HN 0.604 nan 8.230 nan 0.000 0.450 320 Y N -1.537 118.783 120.300 0.034 0.000 2.314 320 Y HA -0.020 4.530 4.550 0.000 0.000 0.294 320 Y C 2.651 178.534 175.900 -0.028 0.000 1.139 320 Y CA 0.879 59.013 58.100 0.056 0.000 1.162 320 Y CB -0.654 37.841 38.460 0.060 0.000 1.121 320 Y HN 0.176 nan 8.280 nan 0.000 0.529 321 S N -1.165 114.579 115.700 0.074 0.000 2.478 321 S HA 0.276 4.746 4.470 0.000 0.000 0.222 321 S C 1.898 176.461 174.600 -0.061 0.000 1.008 321 S CA 0.589 58.782 58.200 -0.012 0.000 0.928 321 S CB -0.030 63.137 63.200 -0.056 0.000 0.781 321 S HN 0.673 nan 8.310 nan 0.000 0.518 322 G N 0.967 109.718 108.800 -0.082 0.000 2.176 322 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 322 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 322 G C -0.230 174.662 174.900 -0.014 0.000 0.979 322 G CA 0.123 45.170 45.100 -0.087 0.000 0.641 322 G HN 0.622 nan 8.290 nan 0.000 0.530 323 E N -0.167 120.020 120.200 -0.021 0.000 2.398 323 E HA 0.440 4.790 4.350 0.000 0.000 0.263 323 E C 0.092 176.849 176.600 0.261 0.000 1.046 323 E CA 0.153 56.585 56.400 0.054 0.000 0.908 323 E CB 1.546 31.198 29.700 -0.079 0.000 0.963 323 E HN 0.234 nan 8.360 nan 0.000 0.431 324 V N 2.285 122.367 119.914 0.281 0.000 2.789 324 V HA 0.445 4.565 4.120 0.000 0.000 0.311 324 V C -0.512 175.668 176.094 0.142 0.000 1.073 324 V CA -0.932 61.492 62.300 0.206 0.000 0.921 324 V CB 1.932 33.773 31.823 0.031 0.000 1.009 324 V HN 0.501 nan 8.190 nan 0.000 0.426 325 K N 2.750 123.113 120.400 -0.061 0.000 2.482 325 K HA 0.648 4.968 4.320 0.000 0.000 0.251 325 K C -1.311 175.199 176.600 -0.150 0.000 0.936 325 K CA -0.618 55.556 56.287 -0.189 0.000 0.791 325 K CB 1.797 33.921 32.500 -0.626 0.000 1.213 325 K HN 0.616 nan 8.250 nan 0.000 0.428 326 L N 6.097 127.234 121.223 -0.143 0.000 2.369 326 L HA 0.256 4.596 4.340 0.000 0.000 0.279 326 L C 0.192 176.855 176.870 -0.345 0.000 1.108 326 L CA 0.357 54.966 54.840 -0.385 0.000 0.852 326 L CB 0.207 42.065 42.059 -0.334 0.000 1.169 326 L HN 0.755 nan 8.230 nan 0.000 0.452 327 I N 2.393 122.728 120.570 -0.392 0.000 2.494 327 I HA 0.210 4.380 4.170 0.000 0.000 0.250 327 I C 0.158 176.025 176.117 -0.416 0.000 1.112 327 I CA 0.684 61.770 61.300 -0.357 0.000 1.438 327 I CB -0.750 37.048 38.000 -0.338 0.000 1.111 327 I HN 0.680 nan 8.210 nan 0.000 0.431 328 D N 0.229 120.389 120.400 -0.399 0.000 2.871 328 D HA 0.102 4.742 4.640 0.000 0.000 0.209 328 D C -1.333 174.833 176.300 -0.223 0.000 1.292 328 D CA -0.411 53.408 54.000 -0.301 0.000 0.869 328 D CB 1.570 42.147 40.800 -0.372 0.000 1.663 328 D HN -0.134 nan 8.370 nan 0.000 0.557 329 D N 3.126 123.399 120.400 -0.212 0.000 2.468 329 D HA 0.103 4.743 4.640 0.000 0.000 0.218 329 D C 0.852 177.023 176.300 -0.216 0.000 1.155 329 D CA -0.577 53.252 54.000 -0.286 0.000 0.924 329 D CB -0.233 40.431 40.800 -0.225 0.000 1.029 329 D HN 0.400 nan 8.370 nan 0.000 0.515 330 F N 2.162 122.019 119.950 -0.155 0.000 2.615 330 F HA 0.186 4.713 4.527 0.000 0.000 0.297 330 F C 0.031 175.754 175.800 -0.127 0.000 1.124 330 F CA -0.463 57.457 58.000 -0.135 0.000 1.451 330 F CB -0.484 38.422 39.000 -0.156 0.000 1.103 330 F HN 0.145 nan 8.300 nan 0.000 0.569 331 Y N 4.017 123.984 120.300 -0.555 0.000 2.705 331 Y HA 0.465 5.015 4.550 -0.000 0.000 0.355 331 Y C -2.809 172.941 175.900 -0.249 0.000 1.039 331 Y CA -3.700 54.193 58.100 -0.344 0.000 1.233 331 Y CB 1.230 39.403 38.460 -0.477 0.000 1.103 331 Y HN -0.147 nan 8.280 nan 0.000 0.624 332 P HA 0.201 nan 4.420 nan 0.000 0.214 332 P C -1.057 176.045 177.300 -0.329 0.000 1.807 332 P CA 0.146 63.075 63.100 -0.284 0.000 0.921 332 P CB -0.013 31.576 31.700 -0.186 0.000 1.835 333 K N -0.437 119.667 120.400 -0.493 0.000 2.435 333 K HA 0.453 4.773 4.320 0.000 0.000 0.251 333 K C -0.577 175.890 176.600 -0.221 0.000 0.954 333 K CA -1.195 54.833 56.287 -0.432 0.000 0.820 333 K CB 2.640 34.694 32.500 -0.742 0.000 1.292 333 K HN -0.218 nan 8.250 nan 0.000 0.436 334 V N 2.002 121.861 119.914 -0.092 0.000 2.572 334 V HA 0.173 4.293 4.120 0.000 0.000 0.291 334 V C 0.830 176.977 176.094 0.089 0.000 1.039 334 V CA 0.021 62.328 62.300 0.012 0.000 1.055 334 V CB 0.940 32.773 31.823 0.016 0.000 0.969 334 V HN 0.924 nan 8.190 nan 0.000 0.482 335 G N 3.255 112.147 108.800 0.155 0.000 2.535 335 G HA2 0.249 4.209 3.960 0.000 0.000 0.303 335 G HA3 0.249 4.209 3.960 0.000 0.000 0.303 335 G C -0.236 174.771 174.900 0.179 0.000 1.237 335 G CA -0.752 44.482 45.100 0.223 0.000 0.986 335 G HN 0.751 nan 8.290 nan 0.000 0.494 336 N N -0.236 118.582 118.700 0.195 0.000 2.430 336 N HA 0.349 5.089 4.740 0.000 0.000 0.265 336 N C 1.326 176.931 175.510 0.158 0.000 1.100 336 N CA 0.069 53.228 53.050 0.181 0.000 0.961 336 N CB 1.040 39.673 38.487 0.244 0.000 1.075 336 N HN 0.417 nan 8.380 nan 0.000 0.478 337 A N 2.533 125.423 122.820 0.117 0.000 2.125 337 A HA -0.092 4.228 4.320 0.000 0.000 0.219 337 A C 1.976 179.550 177.584 -0.016 0.000 1.156 337 A CA 0.996 53.090 52.037 0.095 0.000 0.671 337 A CB -0.295 18.767 19.000 0.104 0.000 0.794 337 A HN 0.711 nan 8.150 nan 0.000 0.459 338 S N -0.969 114.712 115.700 -0.033 0.000 2.440 338 S HA 0.223 4.693 4.470 0.000 0.000 0.238 338 S C 0.963 175.443 174.600 -0.199 0.000 1.010 338 S CA 0.977 59.075 58.200 -0.170 0.000 0.972 338 S CB -0.138 62.900 63.200 -0.271 0.000 0.774 338 S HN 1.371 nan 8.310 nan 0.000 0.501 339 G N -0.075 108.713 108.800 -0.019 0.000 1.787 339 G HA2 0.515 4.475 3.960 0.000 0.000 0.235 339 G HA3 0.515 4.475 3.960 0.000 0.000 0.235 339 G C -1.016 173.973 174.900 0.147 0.000 1.736 339 G CA -0.207 44.894 45.100 0.003 0.000 0.927 339 G HN 0.467 nan 8.290 nan 0.000 0.646 340 A N 0.581 123.474 122.820 0.122 0.000 2.569 340 A HA 1.073 5.393 4.320 0.000 0.000 0.290 340 A C 1.049 178.788 177.584 0.258 0.000 1.136 340 A CA 0.394 52.544 52.037 0.188 0.000 0.710 340 A CB 1.305 20.434 19.000 0.216 0.000 1.303 340 A HN 2.591 nan 8.150 nan 0.000 0.413 341 G N -1.532 107.441 108.800 0.288 0.000 2.217 341 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 341 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 341 G C 0.016 175.162 174.900 0.411 0.000 0.990 341 G CA 0.520 45.817 45.100 0.329 0.000 0.627 341 G HN 0.968 nan 8.290 nan 0.000 0.522 342 Y N 1.921 122.314 120.300 0.155 0.000 2.314 342 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 342 Y C 1.062 177.072 175.900 0.184 0.000 1.266 342 Y CA -0.678 57.513 58.100 0.152 0.000 1.391 342 Y CB 1.508 40.045 38.460 0.128 0.000 1.306 342 Y HN 0.669 nan 8.280 nan 0.000 0.558 343 S N -0.034 115.836 115.700 0.283 0.000 2.625 343 S HA 0.693 5.163 4.470 0.000 0.000 0.271 343 S C -1.540 173.178 174.600 0.197 0.000 1.161 343 S CA -0.964 57.401 58.200 0.276 0.000 0.820 343 S CB 1.723 65.125 63.200 0.336 0.000 1.137 343 S HN 0.831 nan 8.310 nan 0.000 0.470 344 C N 1.776 121.188 119.300 0.186 0.000 2.752 344 C HA 0.634 5.094 4.460 0.000 0.000 0.360 344 C C -1.092 173.981 174.990 0.139 0.000 1.081 344 C CA -0.521 58.592 59.018 0.158 0.000 1.272 344 C CB -0.177 27.668 27.740 0.175 0.000 1.754 344 C HN 0.951 nan 8.230 nan 0.000 0.483 345 L N 3.814 125.113 121.223 0.126 0.000 2.379 345 L HA 0.739 5.079 4.340 0.000 0.000 0.269 345 L C 0.336 177.303 176.870 0.162 0.000 1.084 345 L CA 0.091 55.001 54.840 0.116 0.000 0.802 345 L CB 1.742 43.861 42.059 0.099 0.000 1.175 345 L HN 0.710 nan 8.230 nan 0.000 0.448 346 S N 1.093 116.900 115.700 0.178 0.000 2.668 346 S HA 0.410 4.880 4.470 0.000 0.000 0.277 346 S C -1.572 173.114 174.600 0.144 0.000 1.170 346 S CA -0.499 57.815 58.200 0.190 0.000 0.994 346 S CB 0.719 64.065 63.200 0.242 0.000 1.051 346 S HN 0.400 nan 8.310 nan 0.000 0.484 347 Y N 4.388 124.702 120.300 0.023 0.000 2.377 347 Y HA 0.801 5.351 4.550 -0.000 0.000 0.339 347 Y C -0.392 175.496 175.900 -0.020 0.000 1.011 347 Y CA -0.678 57.404 58.100 -0.030 0.000 1.093 347 Y CB 1.299 39.760 38.460 0.002 0.000 1.201 347 Y HN 0.828 nan 8.280 nan 0.000 0.455 348 R N 4.555 124.487 120.500 -0.948 0.000 2.626 348 R HA 0.403 4.743 4.340 0.000 0.000 0.274 348 R C -1.985 173.807 176.300 -0.848 0.000 1.031 348 R CA -0.936 54.735 56.100 -0.714 0.000 0.898 348 R CB 1.511 31.630 30.300 -0.301 0.000 1.222 348 R HN 0.731 nan 8.270 nan 0.000 0.455 349 K N 3.210 123.305 120.400 -0.508 0.000 2.450 349 K HA 0.369 4.689 4.320 0.000 0.000 0.257 349 K C -1.351 175.171 176.600 -0.129 0.000 0.953 349 K CA -0.715 55.414 56.287 -0.263 0.000 0.844 349 K CB 0.998 33.445 32.500 -0.087 0.000 1.103 349 K HN 0.513 nan 8.250 nan 0.000 0.429 350 N N 3.564 122.202 118.700 -0.104 0.000 2.476 350 N HA 0.171 4.911 4.740 0.000 0.000 0.257 350 N C 0.585 176.073 175.510 -0.035 0.000 0.970 350 N CA -0.251 52.765 53.050 -0.057 0.000 0.938 350 N CB 1.394 39.849 38.487 -0.052 0.000 1.144 350 N HN 0.483 nan 8.380 nan 0.000 0.500 351 V N 1.523 121.425 119.914 -0.020 0.000 0.683 351 V HA -0.437 3.683 4.120 0.000 0.000 0.092 351 V C 1.126 177.216 176.094 -0.007 0.000 0.896 351 V CA 2.479 64.773 62.300 -0.009 0.000 3.121 351 V CB -0.942 30.876 31.823 -0.009 0.000 0.258 351 V HN 0.859 nan 8.190 nan 0.000 0.207 352 D N -0.017 120.379 120.400 -0.007 0.000 2.469 352 D HA 0.168 4.808 4.640 0.000 0.000 0.215 352 D C 0.366 176.663 176.300 -0.006 0.000 1.154 352 D CA 0.341 54.341 54.000 0.000 0.000 0.832 352 D CB 0.195 40.998 40.800 0.005 0.000 1.008 352 D HN 0.745 nan 8.370 nan 0.000 0.506 353 K N 1.266 121.653 120.400 -0.023 0.000 2.253 353 K HA 0.213 4.533 4.320 0.000 0.000 0.277 353 K C -0.645 175.909 176.600 -0.077 0.000 1.053 353 K CA -0.379 55.887 56.287 -0.034 0.000 0.892 353 K CB 0.847 33.328 32.500 -0.032 0.000 1.102 353 K HN -0.091 nan 8.250 nan 0.000 0.469 354 E N 2.714 122.876 120.200 -0.063 0.000 2.197 354 E HA 0.160 4.510 4.350 0.000 0.000 0.281 354 E C -0.810 175.702 176.600 -0.147 0.000 0.995 354 E CA -0.658 55.674 56.400 -0.113 0.000 0.808 354 E CB 1.666 31.412 29.700 0.076 0.000 1.093 354 E HN 0.659 nan 8.360 nan 0.000 0.394 355 T N 0.454 114.813 114.554 -0.325 0.000 2.876 355 T HA 0.582 4.932 4.350 0.000 0.000 0.289 355 T C -0.826 173.634 174.700 -0.399 0.000 1.014 355 T CA -0.936 60.910 62.100 -0.424 0.000 0.986 355 T CB 1.235 69.673 68.868 -0.716 0.000 1.021 355 T HN 0.206 nan 8.240 nan 0.000 0.458 356 L N 3.257 124.313 121.223 -0.277 0.000 2.372 356 L HA 0.671 5.011 4.340 0.000 0.000 0.273 356 L C -1.987 174.836 176.870 -0.079 0.000 0.989 356 L CA -0.707 54.083 54.840 -0.084 0.000 0.841 356 L CB 0.666 42.776 42.059 0.085 0.000 1.225 356 L HN 0.727 nan 8.230 nan 0.000 0.414 357 Y N 3.675 123.995 120.300 0.033 0.000 2.549 357 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 357 Y C -0.112 175.708 175.900 -0.132 0.000 1.053 357 Y CA -1.395 56.654 58.100 -0.084 0.000 1.105 357 Y CB 2.085 40.627 38.460 0.137 0.000 1.258 357 Y HN 0.378 nan 8.280 nan 0.000 0.478 358 V N 0.182 120.010 119.914 -0.143 0.000 2.925 358 V HA 0.801 4.921 4.120 0.000 0.000 0.311 358 V C -1.049 174.996 176.094 -0.081 0.000 1.104 358 V CA -0.966 61.248 62.300 -0.144 0.000 0.954 358 V CB 1.695 33.265 31.823 -0.423 0.000 1.022 358 V HN 0.511 nan 8.190 nan 0.000 0.427 359 V N 3.982 123.933 119.914 0.062 0.000 2.735 359 V HA 0.883 5.003 4.120 0.000 0.000 0.310 359 V C -1.249 174.901 176.094 0.093 0.000 1.061 359 V CA -0.378 61.916 62.300 -0.009 0.000 0.913 359 V CB 2.093 33.944 31.823 0.048 0.000 1.005 359 V HN 1.111 nan 8.190 nan 0.000 0.428 360 Y N 1.338 121.646 120.300 0.012 0.000 2.656 360 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 360 Y C -0.662 175.208 175.900 -0.050 0.000 1.179 360 Y CA -1.432 56.696 58.100 0.047 0.000 1.050 360 Y CB 1.023 39.574 38.460 0.152 0.000 1.308 360 Y HN 0.543 nan 8.280 nan 0.000 0.456 361 E N 1.194 121.455 120.200 0.102 0.000 2.259 361 E HA 0.594 4.944 4.350 0.000 0.000 0.281 361 E C -0.948 175.603 176.600 -0.081 0.000 1.037 361 E CA -0.455 55.942 56.400 -0.004 0.000 0.854 361 E CB 1.201 30.949 29.700 0.081 0.000 1.051 361 E HN 0.726 nan 8.360 nan 0.000 0.409 362 A N 4.183 126.899 122.820 -0.174 0.000 2.702 362 A HA 0.271 4.591 4.320 0.000 0.000 0.305 362 A C -0.050 177.518 177.584 -0.026 0.000 1.213 362 A CA -0.771 51.160 52.037 -0.176 0.000 0.745 362 A CB 0.210 19.044 19.000 -0.277 0.000 1.161 362 A HN 0.677 nan 8.150 nan 0.000 0.445 363 N N 1.338 120.078 118.700 0.067 0.000 2.699 363 N HA -0.198 4.542 4.740 0.000 0.000 0.256 363 N C 1.200 176.605 175.510 -0.174 0.000 0.993 363 N CA 2.443 55.516 53.050 0.038 0.000 0.759 363 N CB -0.996 37.558 38.487 0.112 0.000 0.906 363 N HN 2.230 nan 8.380 nan 0.000 0.541 364 G N -2.266 106.220 108.800 -0.523 0.000 2.253 364 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 364 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 364 G C 0.299 174.918 174.900 -0.468 0.000 0.998 364 G CA 0.517 44.903 45.100 -1.190 0.000 0.621 364 G HN 0.738 nan 8.290 nan 0.000 0.524 365 S N 0.522 116.088 115.700 -0.224 0.000 2.713 365 S HA 0.778 5.248 4.470 0.000 0.000 0.283 365 S C 0.064 174.551 174.600 -0.188 0.000 1.161 365 S CA -0.550 57.566 58.200 -0.140 0.000 0.999 365 S CB 1.275 64.398 63.200 -0.128 0.000 1.039 365 S HN 0.310 nan 8.310 nan 0.000 0.548 366 I N 2.142 122.572 120.570 -0.235 0.000 2.362 366 I HA 0.417 4.587 4.170 0.000 0.000 0.289 366 I C 0.295 176.150 176.117 -0.436 0.000 0.994 366 I CA -0.250 60.876 61.300 -0.290 0.000 1.158 366 I CB 1.128 39.025 38.000 -0.172 0.000 1.315 366 I HN 0.648 nan 8.210 nan 0.000 0.451 367 E N 4.444 124.263 120.200 -0.634 0.000 2.222 367 E HA 0.479 4.829 4.350 0.000 0.000 0.267 367 E C -1.500 174.735 176.600 -0.608 0.000 0.963 367 E CA -0.686 55.336 56.400 -0.629 0.000 0.837 367 E CB 2.836 32.115 29.700 -0.702 0.000 1.183 367 E HN 0.375 nan 8.360 nan 0.000 0.403 368 F N 1.333 121.056 119.950 -0.379 0.000 2.495 368 F HA 0.366 4.893 4.527 -0.000 0.000 0.327 368 F C -0.873 174.936 175.800 0.014 0.000 1.103 368 F CA -0.305 57.596 58.000 -0.164 0.000 0.949 368 F CB 1.362 40.355 39.000 -0.012 0.000 1.142 368 F HN 0.283 nan 8.300 nan 0.000 0.457 369 Q N 3.671 123.004 119.800 -0.778 0.000 2.331 369 Q HA 0.206 4.546 4.340 0.000 0.000 0.272 369 Q C -1.887 173.643 176.000 -0.782 0.000 1.062 369 Q CA -1.079 54.404 55.803 -0.534 0.000 0.806 369 Q CB 2.332 30.993 28.738 -0.128 0.000 1.312 369 Q HN 0.577 nan 8.270 nan 0.000 0.431 370 D N 2.570 122.751 120.400 -0.365 0.000 2.316 370 D HA 0.194 4.834 4.640 0.000 0.000 0.245 370 D C -0.137 176.160 176.300 -0.004 0.000 1.171 370 D CA 0.014 53.996 54.000 -0.031 0.000 0.856 370 D CB 0.885 41.790 40.800 0.175 0.000 1.090 370 D HN 0.515 nan 8.370 nan 0.000 0.476 371 L N 2.696 123.931 121.223 0.021 0.000 2.769 371 L HA 0.107 4.447 4.340 0.000 0.000 0.240 371 L C 1.948 178.839 176.870 0.035 0.000 1.163 371 L CA -0.195 54.672 54.840 0.045 0.000 0.962 371 L CB 0.176 42.274 42.059 0.065 0.000 1.258 371 L HN 0.232 nan 8.230 nan 0.000 0.513 372 S N 1.070 116.782 115.700 0.021 0.000 2.420 372 S HA -0.214 4.256 4.470 0.000 0.000 0.237 372 S C 2.052 176.634 174.600 -0.030 0.000 1.023 372 S CA 1.587 59.792 58.200 0.008 0.000 0.991 372 S CB -0.271 62.935 63.200 0.009 0.000 0.792 372 S HN 0.587 nan 8.310 nan 0.000 0.488 373 R N 0.885 121.309 120.500 -0.125 0.000 2.241 373 R HA -0.049 4.292 4.340 0.000 0.000 0.224 373 R C 1.192 177.362 176.300 -0.217 0.000 1.101 373 R CA 1.662 57.649 56.100 -0.189 0.000 0.995 373 R CB -0.672 29.463 30.300 -0.274 0.000 0.870 373 R HN 0.498 nan 8.270 nan 0.000 0.463 374 H N 0.133 119.206 119.070 0.006 0.000 2.548 374 H HA 0.181 4.737 4.556 0.000 0.000 0.265 374 H C 1.734 177.063 175.328 0.001 0.000 0.969 374 H CA 0.240 56.286 56.048 -0.004 0.000 1.155 374 H CB 0.270 30.022 29.762 -0.016 0.000 1.394 374 H HN 0.045 nan 8.280 nan 0.000 0.570 375 L N 0.852 122.132 121.223 0.094 0.000 2.043 375 L HA -0.142 4.198 4.340 0.000 0.000 0.212 375 L C -0.546 176.360 176.870 0.060 0.000 1.075 375 L CA 1.237 56.122 54.840 0.074 0.000 0.752 375 L CB -1.001 41.108 42.059 0.084 0.000 0.891 375 L HN 0.265 nan 8.230 nan 0.000 0.432 376 P HA -0.165 nan 4.420 nan 0.000 0.216 376 P C 1.841 179.175 177.300 0.056 0.000 1.153 376 P CA 1.298 64.427 63.100 0.049 0.000 0.858 376 P CB 0.079 31.802 31.700 0.038 0.000 0.789 377 V N -0.880 119.069 119.914 0.060 0.000 2.407 377 V HA -0.172 3.948 4.120 0.000 0.000 0.245 377 V C 2.308 178.424 176.094 0.038 0.000 1.041 377 V CA 1.427 63.755 62.300 0.046 0.000 1.040 377 V CB -1.038 30.805 31.823 0.034 0.000 0.671 377 V HN 0.026 nan 8.190 nan 0.000 0.455 378 I N -0.075 120.514 120.570 0.033 0.000 2.226 378 I HA -0.249 3.921 4.170 0.000 0.000 0.245 378 I C 2.412 178.580 176.117 0.085 0.000 1.100 378 I CA 1.656 62.975 61.300 0.032 0.000 1.374 378 I CB -0.428 37.582 38.000 0.017 0.000 1.057 378 I HN 0.208 nan 8.210 nan 0.000 0.413 379 K N 0.580 121.019 120.400 0.065 0.000 2.362 379 K HA -0.092 4.228 4.320 0.000 0.000 0.200 379 K C 2.130 178.788 176.600 0.095 0.000 1.046 379 K CA 1.425 57.751 56.287 0.066 0.000 0.952 379 K CB -0.116 32.411 32.500 0.044 0.000 0.753 379 K HN 0.397 nan 8.250 nan 0.000 0.466 380 S N -0.467 115.302 115.700 0.116 0.000 2.527 380 S HA -0.075 4.395 4.470 0.000 0.000 0.222 380 S C 0.673 175.390 174.600 0.195 0.000 0.985 380 S CA 0.030 58.306 58.200 0.126 0.000 0.921 380 S CB -0.107 63.163 63.200 0.116 0.000 0.772 380 S HN 0.205 nan 8.310 nan 0.000 0.529 381 Y N 5.042 125.371 120.300 0.049 0.000 2.735 381 Y HA 0.396 4.946 4.550 -0.000 0.000 0.354 381 Y C 0.414 176.381 175.900 0.112 0.000 1.288 381 Y CA -1.512 56.627 58.100 0.066 0.000 1.836 381 Y CB -0.819 37.674 38.460 0.055 0.000 1.920 381 Y HN 0.575 nan 8.280 nan 0.000 0.438 382 N N 0.000 118.734 118.700 0.056 0.000 1.763 382 N HA 0.000 4.740 4.740 0.000 0.000 0.220 382 N CA 0.000 53.114 53.050 0.106 0.000 0.885 382 N CB 0.000 38.562 38.487 0.126 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667