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 1dil_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 0.000 174.767 174.700 0.111 0.000 1.109 2 T CA 0.000 62.185 62.100 0.141 0.000 1.349 2 T CB 0.000 68.900 68.868 0.053 0.000 0.612 3 V N 3.119 123.090 119.914 0.095 0.000 2.963 3 V HA 0.213 4.333 4.120 0.000 0.000 0.306 3 V C 1.505 177.695 176.094 0.160 0.000 1.077 3 V CA 0.742 63.102 62.300 0.099 0.000 1.124 3 V CB 1.562 33.430 31.823 0.076 0.000 0.987 3 V HN 0.604 nan 8.190 nan 0.000 0.487 4 E N 3.344 123.608 120.200 0.106 0.000 2.107 4 E HA 0.015 4.365 4.350 0.000 0.000 0.191 4 E C 0.657 177.302 176.600 0.075 0.000 0.982 4 E CA 0.803 57.249 56.400 0.076 0.000 0.809 4 E CB 0.234 29.965 29.700 0.052 0.000 0.756 4 E HN 0.605 nan 8.360 nan 0.000 0.459 5 K N -0.139 120.344 120.400 0.138 0.000 2.557 5 K HA 0.226 4.546 4.320 0.000 0.000 0.261 5 K C -1.780 174.948 176.600 0.214 0.000 0.932 5 K CA -0.392 55.995 56.287 0.166 0.000 0.829 5 K CB 1.786 34.365 32.500 0.132 0.000 1.358 5 K HN 0.102 nan 8.250 nan 0.000 0.430 6 S N 0.406 116.267 115.700 0.269 0.000 2.596 6 S HA 0.494 4.964 4.470 0.000 0.000 0.270 6 S C -1.237 173.403 174.600 0.067 0.000 1.155 6 S CA -0.853 57.471 58.200 0.205 0.000 0.827 6 S CB 1.630 65.027 63.200 0.327 0.000 1.130 6 S HN 0.200 nan 8.310 nan 0.000 0.467 7 V N 2.692 122.586 119.914 -0.034 0.000 2.383 7 V HA 0.289 4.410 4.120 0.000 0.000 0.275 7 V C 1.025 176.844 176.094 -0.458 0.000 1.036 7 V CA -0.385 61.788 62.300 -0.211 0.000 0.889 7 V CB 0.985 32.718 31.823 -0.150 0.000 0.985 7 V HN 0.863 nan 8.190 nan 0.000 0.459 8 V N 4.465 123.906 119.914 -0.789 0.000 2.300 8 V HA 0.096 4.216 4.120 0.000 0.000 0.241 8 V C 0.305 175.663 176.094 -1.226 0.000 1.034 8 V CA 1.340 62.758 62.300 -1.471 0.000 1.021 8 V CB -0.244 30.553 31.823 -1.709 0.000 0.662 8 V HN 0.637 nan 8.190 nan 0.000 0.458 9 F N 0.390 119.899 119.950 -0.736 0.000 2.493 9 F HA 0.662 5.189 4.527 0.000 0.000 0.329 9 F C -0.119 175.237 175.800 -0.739 0.000 1.126 9 F CA -1.415 56.019 58.000 -0.943 0.000 0.937 9 F CB 1.497 39.487 39.000 -1.682 0.000 1.146 9 F HN -0.199 nan 8.300 nan 0.000 0.442 10 K N 2.673 122.902 120.400 -0.286 0.000 2.234 10 K HA 0.726 5.046 4.320 0.000 0.000 0.277 10 K C -0.415 176.249 176.600 0.106 0.000 1.038 10 K CA -0.384 55.843 56.287 -0.100 0.000 0.888 10 K CB 1.052 33.511 32.500 -0.068 0.000 1.091 10 K HN 0.687 nan 8.250 nan 0.000 0.467 11 A N 4.347 127.246 122.820 0.131 0.000 2.546 11 A HA 0.084 4.404 4.320 0.000 0.000 0.243 11 A C -0.147 177.506 177.584 0.115 0.000 1.063 11 A CA 0.619 52.768 52.037 0.185 0.000 0.757 11 A CB -0.469 18.547 19.000 0.025 0.000 0.991 11 A HN 0.985 nan 8.150 nan 0.000 0.503 12 E N 0.542 120.808 120.200 0.110 0.000 2.722 12 E HA -0.254 4.096 4.350 0.000 0.000 0.265 12 E C 0.770 177.367 176.600 -0.005 0.000 1.081 12 E CA 0.844 57.267 56.400 0.038 0.000 0.781 12 E CB -1.814 27.909 29.700 0.038 0.000 1.372 12 E HN 1.072 nan 8.360 nan 0.000 0.423 13 G N -0.156 108.648 108.800 0.007 0.000 3.651 13 G HA2 0.078 4.038 3.960 0.000 0.000 0.267 13 G HA3 0.078 4.038 3.960 0.000 0.000 0.267 13 G C -0.022 174.816 174.900 -0.103 0.000 1.009 13 G CA -0.334 44.738 45.100 -0.048 0.000 0.866 13 G HN -0.011 nan 8.290 nan 0.000 0.488 14 E N 0.621 120.748 120.200 -0.121 0.000 2.238 14 E HA 0.480 4.830 4.350 0.000 0.000 0.267 14 E C -1.443 174.893 176.600 -0.441 0.000 0.887 14 E CA -0.615 55.636 56.400 -0.247 0.000 0.769 14 E CB 1.964 31.574 29.700 -0.150 0.000 1.187 14 E HN 0.341 nan 8.360 nan 0.000 0.416 15 H N 0.849 119.716 119.070 -0.337 0.000 2.547 15 H HA 0.438 4.994 4.556 -0.000 0.000 0.342 15 H C -0.929 174.205 175.328 -0.324 0.000 1.048 15 H CA -0.420 55.504 56.048 -0.207 0.000 1.204 15 H CB 0.886 30.602 29.762 -0.077 0.000 1.493 15 H HN 0.249 nan 8.280 nan 0.000 0.511 16 F N 0.797 120.889 119.950 0.237 0.000 2.556 16 F HA 0.483 5.010 4.527 -0.000 0.000 0.327 16 F C 0.486 176.384 175.800 0.164 0.000 1.059 16 F CA -0.819 57.296 58.000 0.192 0.000 0.953 16 F CB 2.031 41.147 39.000 0.194 0.000 1.227 16 F HN 0.393 nan 8.300 nan 0.000 0.478 17 T N -1.853 112.932 114.554 0.384 0.000 2.885 17 T HA 0.558 4.908 4.350 0.000 0.000 0.285 17 T C -0.711 174.178 174.700 0.315 0.000 1.019 17 T CA -0.967 61.290 62.100 0.261 0.000 1.010 17 T CB 1.743 70.721 68.868 0.183 0.000 1.022 17 T HN 0.497 nan 8.240 nan 0.000 0.466 18 D N 1.392 121.903 120.400 0.185 0.000 2.440 18 D HA 0.140 4.780 4.640 0.000 0.000 0.269 18 D C 1.261 177.469 176.300 -0.153 0.000 1.249 18 D CA -0.546 53.469 54.000 0.025 0.000 1.055 18 D CB 0.247 41.010 40.800 -0.062 0.000 1.104 18 D HN 0.565 nan 8.370 nan 0.000 0.561 19 Q N -0.993 118.493 119.800 -0.523 0.000 2.234 19 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 19 Q C 1.468 177.402 176.000 -0.111 0.000 0.980 19 Q CA 1.378 56.989 55.803 -0.320 0.000 0.869 19 Q CB -0.102 28.410 28.738 -0.378 0.000 0.912 19 Q HN 0.399 nan 8.270 nan 0.000 0.436 20 K N -0.996 119.349 120.400 -0.092 0.000 2.444 20 K HA 0.122 4.442 4.320 0.000 0.000 0.193 20 K C 0.637 177.234 176.600 -0.005 0.000 1.024 20 K CA 0.597 56.861 56.287 -0.038 0.000 1.077 20 K CB 0.602 33.080 32.500 -0.037 0.000 0.833 20 K HN 0.370 nan 8.250 nan 0.000 0.517 21 G N 1.793 110.601 108.800 0.014 0.000 2.157 21 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 21 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 21 G C -0.184 174.739 174.900 0.040 0.000 0.979 21 G CA -0.320 44.805 45.100 0.041 0.000 0.650 21 G HN 0.245 nan 8.290 nan 0.000 0.529 22 N N 0.497 119.215 118.700 0.030 0.000 2.524 22 N HA 0.458 5.198 4.740 0.000 0.000 0.283 22 N C 0.210 175.753 175.510 0.054 0.000 1.142 22 N CA 0.212 53.279 53.050 0.028 0.000 0.984 22 N CB 1.280 39.773 38.487 0.011 0.000 1.155 22 N HN 0.152 nan 8.380 nan 0.000 0.467 23 T N 1.167 115.749 114.554 0.046 0.000 2.919 23 T HA 0.290 4.640 4.350 0.000 0.000 0.302 23 T C 0.496 175.241 174.700 0.074 0.000 1.031 23 T CA -0.348 61.795 62.100 0.071 0.000 1.127 23 T CB -0.020 68.866 68.868 0.031 0.000 0.952 23 T HN 0.235 nan 8.240 nan 0.000 0.540 24 I N 5.417 126.051 120.570 0.108 0.000 2.322 24 I HA 0.193 4.363 4.170 0.000 0.000 0.292 24 I C 0.029 176.173 176.117 0.045 0.000 1.060 24 I CA -0.625 60.699 61.300 0.040 0.000 1.309 24 I CB 1.153 39.126 38.000 -0.045 0.000 1.415 24 I HN 0.281 nan 8.210 nan 0.000 0.492 25 V N 7.205 127.132 119.914 0.021 0.000 2.356 25 V HA 0.255 4.375 4.120 0.000 0.000 0.258 25 V C 1.056 177.167 176.094 0.027 0.000 1.065 25 V CA -0.223 62.104 62.300 0.044 0.000 0.935 25 V CB 0.254 32.090 31.823 0.021 0.000 1.061 25 V HN 0.896 nan 8.190 nan 0.000 0.484 26 G N 3.207 112.049 108.800 0.069 0.000 2.543 26 G HA2 0.319 4.279 3.960 0.000 0.000 0.290 26 G HA3 0.319 4.279 3.960 0.000 0.000 0.290 26 G C 0.810 175.747 174.900 0.063 0.000 1.310 26 G CA -0.275 44.881 45.100 0.094 0.000 1.025 26 G HN 0.557 nan 8.290 nan 0.000 0.502 27 S N -0.713 115.023 115.700 0.060 0.000 2.593 27 S HA 0.192 4.662 4.470 0.000 0.000 0.217 27 S C 1.379 176.000 174.600 0.034 0.000 0.966 27 S CA 0.215 58.436 58.200 0.036 0.000 0.914 27 S CB -0.036 63.179 63.200 0.025 0.000 0.776 27 S HN 0.859 nan 8.310 nan 0.000 0.523 28 G N 1.161 109.983 108.800 0.037 0.000 2.651 28 G HA2 0.324 4.284 3.960 0.000 0.000 0.260 28 G HA3 0.324 4.284 3.960 0.000 0.000 0.260 28 G C -0.264 174.651 174.900 0.026 0.000 1.216 28 G CA -0.481 44.636 45.100 0.028 0.000 0.913 28 G HN 0.284 nan 8.290 nan 0.000 0.535 29 S N -0.605 115.109 115.700 0.024 0.000 2.537 29 S HA 0.389 4.859 4.470 0.000 0.000 0.286 29 S C 1.359 175.984 174.600 0.042 0.000 1.299 29 S CA 0.879 59.097 58.200 0.031 0.000 1.067 29 S CB 0.720 63.937 63.200 0.029 0.000 0.864 29 S HN 1.945 nan 8.310 nan 0.000 0.494 30 G N 2.265 111.105 108.800 0.068 0.000 2.160 30 G HA2 -0.051 3.909 3.960 0.000 0.000 0.251 30 G HA3 -0.051 3.909 3.960 0.000 0.000 0.251 30 G C 0.871 175.888 174.900 0.195 0.000 1.008 30 G CA 0.222 45.395 45.100 0.122 0.000 0.724 30 G HN 1.979 nan 8.290 nan 0.000 0.514 31 G N -1.446 107.425 108.800 0.118 0.000 2.176 31 G HA2 0.097 4.057 3.960 0.000 0.000 0.252 31 G HA3 0.097 4.057 3.960 0.000 0.000 0.252 31 G C 0.725 175.695 174.900 0.116 0.000 1.024 31 G CA 1.366 46.541 45.100 0.125 0.000 0.755 31 G HN 2.389 nan 8.290 nan 0.000 0.507 32 T N -2.185 112.354 114.554 -0.025 0.000 2.847 32 T HA 0.599 4.949 4.350 0.000 0.000 0.279 32 T C 0.640 175.335 174.700 -0.008 0.000 0.984 32 T CA 0.181 62.163 62.100 -0.197 0.000 0.988 32 T CB 1.394 70.085 68.868 -0.295 0.000 1.040 32 T HN 0.305 nan 8.240 nan 0.000 0.528 33 T N 1.832 116.412 114.554 0.042 0.000 2.853 33 T HA 0.131 4.481 4.350 0.000 0.000 0.298 33 T C 1.230 175.906 174.700 -0.040 0.000 0.978 33 T CA -0.331 61.818 62.100 0.080 0.000 1.152 33 T CB 0.921 69.826 68.868 0.061 0.000 0.914 33 T HN 0.757 nan 8.240 nan 0.000 0.539 34 K N 2.968 123.350 120.400 -0.030 0.000 2.025 34 K HA 0.023 4.343 4.320 0.000 0.000 0.207 34 K C -0.102 176.539 176.600 0.068 0.000 1.049 34 K CA 1.360 57.659 56.287 0.019 0.000 0.933 34 K CB 0.026 32.547 32.500 0.035 0.000 0.714 34 K HN 0.673 nan 8.250 nan 0.000 0.438 35 Y N -1.770 118.358 120.300 -0.286 0.000 2.581 35 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 35 Y C -1.527 174.086 175.900 -0.479 0.000 1.108 35 Y CA -1.329 56.636 58.100 -0.226 0.000 1.033 35 Y CB 1.286 39.658 38.460 -0.147 0.000 1.318 35 Y HN -0.161 nan 8.280 nan 0.000 0.459 36 F N 4.283 124.142 119.950 -0.152 0.000 2.520 36 F HA 0.758 5.285 4.527 0.000 0.000 0.322 36 F C -0.115 175.617 175.800 -0.112 0.000 1.103 36 F CA -0.734 57.168 58.000 -0.163 0.000 0.926 36 F CB 1.719 40.604 39.000 -0.191 0.000 1.154 36 F HN 0.224 nan 8.300 nan 0.000 0.453 37 R N 2.130 122.676 120.500 0.076 0.000 2.781 37 R HA 0.511 4.851 4.340 0.000 0.000 0.269 37 R C -1.062 175.242 176.300 0.006 0.000 1.025 37 R CA -0.949 55.164 56.100 0.023 0.000 0.914 37 R CB 2.039 32.326 30.300 -0.022 0.000 1.236 37 R HN 0.650 nan 8.270 nan 0.000 0.465 38 I N 0.070 120.637 120.570 -0.005 0.000 7.474 38 I HA -0.165 4.005 4.170 0.000 0.000 0.126 38 I C -2.267 173.947 176.117 0.162 0.000 1.805 38 I CA -0.092 61.280 61.300 0.120 0.000 2.128 38 I CB -2.179 35.861 38.000 0.066 0.000 3.592 38 I HN 0.382 nan 8.210 nan 0.000 0.196 39 P HA 0.516 nan 4.420 nan 0.000 0.279 39 P C -0.359 177.066 177.300 0.207 0.000 1.239 39 P CA -0.097 63.108 63.100 0.175 0.000 0.789 39 P CB 2.206 33.981 31.700 0.126 0.000 0.933 40 A N 4.083 127.044 122.820 0.235 0.000 2.449 40 A HA 0.782 5.102 4.320 0.000 0.000 0.302 40 A C -0.671 177.090 177.584 0.295 0.000 1.048 40 A CA -0.795 51.408 52.037 0.277 0.000 0.708 40 A CB 1.580 20.765 19.000 0.309 0.000 1.274 40 A HN 0.696 nan 8.150 nan 0.000 0.410 41 M N 1.763 121.524 119.600 0.269 0.000 2.484 41 M HA 0.736 5.216 4.480 0.000 0.000 0.289 41 M C -2.140 174.315 176.300 0.258 0.000 1.206 41 M CA -0.271 55.169 55.300 0.233 0.000 0.892 41 M CB 2.096 34.822 32.600 0.210 0.000 1.712 41 M HN 0.657 nan 8.290 nan 0.000 0.462 42 c N 1.586 120.330 118.600 0.240 0.000 2.686 42 c HA 0.776 5.346 4.570 0.000 0.000 0.318 42 c C -0.529 173.681 174.090 0.199 0.000 1.160 42 c CA -0.284 56.186 56.329 0.237 0.000 1.396 42 c CB 2.500 45.191 42.510 0.301 0.000 1.924 42 c HN 0.926 nan 8.230 nan 0.000 0.471 43 T N 2.424 117.085 114.554 0.178 0.000 2.797 43 T HA 0.625 4.975 4.350 0.000 0.000 0.279 43 T C 0.255 175.014 174.700 0.099 0.000 0.991 43 T CA -0.250 61.943 62.100 0.156 0.000 0.979 43 T CB 1.507 70.477 68.868 0.170 0.000 0.943 43 T HN 0.857 nan 8.240 nan 0.000 0.444 44 T N -0.987 113.614 114.554 0.079 0.000 2.897 44 T HA 0.336 4.686 4.350 0.000 0.000 0.278 44 T C 1.744 176.460 174.700 0.027 0.000 0.981 44 T CA -0.231 61.902 62.100 0.055 0.000 0.973 44 T CB 0.887 69.785 68.868 0.051 0.000 1.092 44 T HN 0.470 nan 8.240 nan 0.000 0.543 45 S N -0.354 115.357 115.700 0.018 0.000 2.507 45 S HA -0.048 4.422 4.470 0.000 0.000 0.235 45 S C 1.357 175.957 174.600 -0.001 0.000 0.988 45 S CA 0.389 58.591 58.200 0.004 0.000 0.944 45 S CB -0.603 62.601 63.200 0.006 0.000 0.762 45 S HN 0.765 nan 8.310 nan 0.000 0.526 46 K N 0.540 120.942 120.400 0.003 0.000 2.404 46 K HA 0.299 4.619 4.320 0.000 0.000 0.194 46 K C 1.266 177.862 176.600 -0.006 0.000 1.023 46 K CA 0.353 56.637 56.287 -0.005 0.000 1.094 46 K CB -0.000 32.495 32.500 -0.008 0.000 0.841 46 K HN 0.510 nan 8.250 nan 0.000 0.523 47 G N 1.506 110.309 108.800 0.006 0.000 2.176 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 47 G C 0.189 175.102 174.900 0.021 0.000 0.979 47 G CA 0.220 45.334 45.100 0.022 0.000 0.641 47 G HN 0.281 nan 8.290 nan 0.000 0.530 48 T N 1.249 115.805 114.554 0.003 0.000 2.901 48 T HA 0.528 4.878 4.350 0.000 0.000 0.301 48 T C 0.714 175.420 174.700 0.009 0.000 1.012 48 T CA 0.295 62.380 62.100 -0.026 0.000 1.135 48 T CB 1.287 70.143 68.868 -0.019 0.000 0.936 48 T HN 0.337 nan 8.240 nan 0.000 0.539 49 I N 3.116 123.652 120.570 -0.056 0.000 2.339 49 I HA 0.414 4.584 4.170 0.000 0.000 0.290 49 I C -0.443 175.694 176.117 0.032 0.000 0.994 49 I CA -0.883 60.417 61.300 0.002 0.000 1.191 49 I CB 1.469 39.376 38.000 -0.155 0.000 1.343 49 I HN 0.246 nan 8.210 nan 0.000 0.458 50 V N 7.235 127.180 119.914 0.051 0.000 2.487 50 V HA 0.440 4.560 4.120 0.000 0.000 0.298 50 V C -0.159 175.817 176.094 -0.197 0.000 1.028 50 V CA -0.658 61.602 62.300 -0.068 0.000 0.860 50 V CB 2.128 33.914 31.823 -0.061 0.000 0.991 50 V HN 0.408 nan 8.190 nan 0.000 0.427 51 V N 5.364 125.097 119.914 -0.302 0.000 2.495 51 V HA 0.604 4.724 4.120 0.000 0.000 0.298 51 V C -0.757 175.111 176.094 -0.377 0.000 1.031 51 V CA -0.530 61.598 62.300 -0.286 0.000 0.871 51 V CB 1.691 33.312 31.823 -0.338 0.000 0.988 51 V HN 0.661 nan 8.190 nan 0.000 0.432 52 F N 2.240 122.247 119.950 0.096 0.000 2.538 52 F HA 0.927 5.454 4.527 0.000 0.000 0.325 52 F C 0.385 176.227 175.800 0.070 0.000 1.066 52 F CA -0.537 57.491 58.000 0.046 0.000 0.946 52 F CB 2.158 41.131 39.000 -0.046 0.000 1.199 52 F HN 0.660 nan 8.300 nan 0.000 0.473 53 A N 0.947 123.862 122.820 0.158 0.000 2.599 53 A HA 0.517 4.837 4.320 0.000 0.000 0.294 53 A C -1.941 175.568 177.584 -0.126 0.000 1.055 53 A CA -0.986 51.074 52.037 0.039 0.000 0.683 53 A CB 0.918 19.971 19.000 0.088 0.000 1.278 53 A HN 0.557 nan 8.150 nan 0.000 0.412 54 D N 1.613 121.941 120.400 -0.120 0.000 2.417 54 D HA 0.440 5.080 4.640 0.000 0.000 0.250 54 D C 0.406 176.501 176.300 -0.342 0.000 1.166 54 D CA 1.130 54.991 54.000 -0.231 0.000 0.881 54 D CB 1.227 41.914 40.800 -0.189 0.000 1.164 54 D HN 0.794 nan 8.370 nan 0.000 0.467 55 A N 4.403 126.890 122.820 -0.555 0.000 2.582 55 A HA 0.228 4.548 4.320 0.000 0.000 0.336 55 A C 0.281 177.297 177.584 -0.948 0.000 1.445 55 A CA -0.691 50.816 52.037 -0.883 0.000 0.997 55 A CB 0.046 18.498 19.000 -0.913 0.000 1.148 55 A HN 0.392 nan 8.150 nan 0.000 0.514 56 R N 2.219 122.313 120.500 -0.676 0.000 2.893 56 R HA 0.155 4.495 4.340 0.000 0.000 0.243 56 R C 0.029 176.130 176.300 -0.332 0.000 1.481 56 R CA -0.117 55.730 56.100 -0.420 0.000 1.250 56 R CB -0.217 29.943 30.300 -0.234 0.000 1.213 56 R HN 0.854 nan 8.270 nan 0.000 0.609 57 H N 0.733 119.728 119.070 -0.125 0.000 2.394 57 H HA -0.168 4.388 4.556 0.000 0.000 0.297 57 H C 1.261 176.593 175.328 0.007 0.000 1.113 57 H CA 1.626 57.661 56.048 -0.022 0.000 1.277 57 H CB 0.288 30.140 29.762 0.149 0.000 1.370 57 H HN 0.446 nan 8.280 nan 0.000 0.506 58 N N -0.828 117.952 118.700 0.134 0.000 2.463 58 N HA 0.078 4.818 4.740 0.000 0.000 0.183 58 N C -0.035 175.474 175.510 -0.001 0.000 1.064 58 N CA 0.726 53.816 53.050 0.066 0.000 0.879 58 N CB 1.257 39.785 38.487 0.069 0.000 1.148 58 N HN 0.154 nan 8.380 nan 0.000 0.451 59 T N -1.094 113.434 114.554 -0.044 0.000 2.802 59 T HA 0.470 4.820 4.350 0.000 0.000 0.311 59 T C 0.245 174.821 174.700 -0.208 0.000 1.405 59 T CA -0.452 61.577 62.100 -0.119 0.000 1.016 59 T CB 2.040 70.843 68.868 -0.109 0.000 1.352 59 T HN -0.025 nan 8.240 nan 0.000 0.498 60 A N 0.913 123.501 122.820 -0.386 0.000 2.208 60 A HA 0.323 4.643 4.320 0.000 0.000 0.209 60 A C 1.270 178.644 177.584 -0.351 0.000 1.161 60 A CA 0.157 51.853 52.037 -0.569 0.000 0.782 60 A CB -0.640 17.617 19.000 -1.238 0.000 0.816 60 A HN 0.878 nan 8.150 nan 0.000 0.477 61 S N 0.589 116.134 115.700 -0.258 0.000 2.568 61 S HA 0.092 4.562 4.470 0.000 0.000 0.282 61 S C 0.205 174.702 174.600 -0.172 0.000 1.338 61 S CA -0.065 58.016 58.200 -0.200 0.000 1.045 61 S CB 0.692 63.801 63.200 -0.152 0.000 0.873 61 S HN 0.353 nan 8.310 nan 0.000 0.516 62 D N 1.461 121.761 120.400 -0.166 0.000 2.097 62 D HA -0.086 4.554 4.640 0.000 0.000 0.195 62 D C 0.413 176.623 176.300 -0.151 0.000 0.989 62 D CA 1.487 55.390 54.000 -0.162 0.000 0.827 62 D CB -0.289 40.417 40.800 -0.156 0.000 0.966 62 D HN 0.651 nan 8.370 nan 0.000 0.456 63 Q N 0.459 120.184 119.800 -0.124 0.000 2.553 63 Q HA 0.348 4.688 4.340 0.000 0.000 0.221 63 Q C -0.352 175.617 176.000 -0.051 0.000 1.219 63 Q CA -0.310 55.436 55.803 -0.094 0.000 0.955 63 Q CB 0.653 29.347 28.738 -0.072 0.000 1.399 63 Q HN 0.143 nan 8.270 nan 0.000 0.551 64 S N -0.413 115.266 115.700 -0.035 0.000 2.752 64 S HA 0.553 5.023 4.470 0.000 0.000 0.284 64 S C -1.121 173.529 174.600 0.083 0.000 1.189 64 S CA -1.014 57.198 58.200 0.021 0.000 0.835 64 S CB 0.421 63.612 63.200 -0.015 0.000 1.192 64 S HN 0.301 nan 8.310 nan 0.000 0.506 65 F N 1.654 121.589 119.950 -0.025 0.000 2.462 65 F HA 0.648 5.175 4.527 0.000 0.000 0.360 65 F C -0.576 175.223 175.800 -0.001 0.000 1.134 65 F CA -0.696 57.314 58.000 0.016 0.000 1.148 65 F CB -0.418 38.614 39.000 0.052 0.000 1.147 65 F HN 0.420 nan 8.300 nan 0.000 0.550 66 I N 5.316 125.649 120.570 -0.395 0.000 2.647 66 I HA 0.353 4.524 4.170 0.000 0.000 0.295 66 I C -1.004 174.823 176.117 -0.483 0.000 1.078 66 I CA -0.868 60.175 61.300 -0.429 0.000 1.048 66 I CB 2.143 39.965 38.000 -0.296 0.000 1.239 66 I HN 0.336 nan 8.210 nan 0.000 0.421 67 D N 2.565 122.662 120.400 -0.505 0.000 2.419 67 D HA 0.387 5.027 4.640 0.000 0.000 0.234 67 D C -0.831 175.178 176.300 -0.485 0.000 1.014 67 D CA -0.340 53.394 54.000 -0.442 0.000 0.919 67 D CB 2.564 43.154 40.800 -0.350 0.000 1.366 67 D HN 0.347 nan 8.370 nan 0.000 0.490 68 T N 0.807 115.077 114.554 -0.474 0.000 2.728 68 T HA 0.576 4.926 4.350 0.000 0.000 0.296 68 T C 0.128 174.556 174.700 -0.453 0.000 0.940 68 T CA -0.515 61.334 62.100 -0.418 0.000 1.013 68 T CB 0.899 69.529 68.868 -0.397 0.000 0.912 68 T HN 0.377 nan 8.240 nan 0.000 0.484 69 A N 2.929 125.480 122.820 -0.448 0.000 2.293 69 A HA 0.876 5.196 4.320 0.000 0.000 0.302 69 A C 0.082 177.614 177.584 -0.087 0.000 1.119 69 A CA -0.774 50.985 52.037 -0.464 0.000 0.823 69 A CB 0.585 19.104 19.000 -0.802 0.000 1.097 69 A HN 1.015 nan 8.150 nan 0.000 0.491 70 A N 0.108 122.969 122.820 0.069 0.000 2.422 70 A HA 0.809 5.129 4.320 0.000 0.000 0.302 70 A C -0.341 177.370 177.584 0.211 0.000 1.041 70 A CA 0.089 52.167 52.037 0.069 0.000 0.708 70 A CB 1.368 20.329 19.000 -0.066 0.000 1.257 70 A HN 2.310 nan 8.150 nan 0.000 0.414 71 A N 1.757 124.600 122.820 0.038 0.000 2.371 71 A HA 0.855 5.175 4.320 0.000 0.000 0.311 71 A C -0.328 177.305 177.584 0.082 0.000 1.068 71 A CA -0.609 51.415 52.037 -0.021 0.000 0.744 71 A CB 1.217 19.871 19.000 -0.577 0.000 1.239 71 A HN 0.898 nan 8.150 nan 0.000 0.435 72 R N 1.038 121.636 120.500 0.163 0.000 2.561 72 R HA 0.643 4.983 4.340 0.000 0.000 0.297 72 R C -1.134 175.126 176.300 -0.066 0.000 0.969 72 R CA -0.112 56.036 56.100 0.079 0.000 0.879 72 R CB 1.816 32.143 30.300 0.045 0.000 1.178 72 R HN 0.736 nan 8.270 nan 0.000 0.445 73 S N 1.163 116.672 115.700 -0.318 0.000 2.561 73 S HA 0.266 4.736 4.470 0.000 0.000 0.303 73 S C 0.265 174.603 174.600 -0.438 0.000 1.110 73 S CA -0.543 57.252 58.200 -0.675 0.000 1.034 73 S CB 1.496 63.720 63.200 -1.627 0.000 1.010 73 S HN 0.712 nan 8.310 nan 0.000 0.482 74 T N -0.015 114.336 114.554 -0.339 0.000 3.044 74 T HA 0.211 4.561 4.350 0.000 0.000 0.260 74 T C 0.066 174.634 174.700 -0.220 0.000 1.019 74 T CA -0.053 61.915 62.100 -0.221 0.000 0.921 74 T CB -0.227 68.554 68.868 -0.144 0.000 1.053 74 T HN 0.608 nan 8.240 nan 0.000 0.533 75 D N 0.695 120.910 120.400 -0.308 0.000 2.772 75 D HA 0.358 4.998 4.640 0.000 0.000 0.272 75 D C 1.310 177.443 176.300 -0.279 0.000 1.314 75 D CA -0.463 53.387 54.000 -0.250 0.000 0.835 75 D CB -0.331 40.332 40.800 -0.228 0.000 1.080 75 D HN 0.343 nan 8.370 nan 0.000 0.482 76 G N -0.303 108.316 108.800 -0.302 0.000 2.160 76 G HA2 -0.041 3.919 3.960 0.000 0.000 0.251 76 G HA3 -0.041 3.919 3.960 0.000 0.000 0.251 76 G C 1.120 175.732 174.900 -0.480 0.000 1.008 76 G CA 0.277 45.215 45.100 -0.268 0.000 0.724 76 G HN 1.474 nan 8.290 nan 0.000 0.514 77 G N -1.273 106.997 108.800 -0.883 0.000 2.141 77 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 77 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 77 G C 1.016 175.454 174.900 -0.769 0.000 0.984 77 G CA 1.245 45.569 45.100 -1.294 0.000 0.660 77 G HN 0.921 nan 8.290 nan 0.000 0.525 78 K N -0.120 119.936 120.400 -0.574 0.000 2.067 78 K HA 0.174 4.494 4.320 0.000 0.000 0.203 78 K C 1.435 177.822 176.600 -0.355 0.000 1.048 78 K CA 1.522 57.620 56.287 -0.315 0.000 0.954 78 K CB 0.020 32.393 32.500 -0.211 0.000 0.737 78 K HN 0.633 nan 8.250 nan 0.000 0.444 79 T N -2.010 112.215 114.554 -0.548 0.000 2.907 79 T HA 0.530 4.880 4.350 0.000 0.000 0.292 79 T C -1.440 172.860 174.700 -0.667 0.000 1.043 79 T CA -0.952 60.908 62.100 -0.400 0.000 1.003 79 T CB 1.224 69.962 68.868 -0.217 0.000 1.084 79 T HN 0.136 nan 8.240 nan 0.000 0.483 80 W N 0.932 122.111 121.300 -0.202 0.000 2.883 80 W HA 0.544 5.204 4.660 0.000 0.000 0.335 80 W C -0.429 176.001 176.519 -0.147 0.000 1.083 80 W CA -0.772 56.437 57.345 -0.226 0.000 1.233 80 W CB 1.712 30.974 29.460 -0.331 0.000 1.412 80 W HN 0.552 nan 8.180 nan 0.000 0.490 81 N N 3.487 122.250 118.700 0.106 0.000 2.425 81 N HA 0.404 5.144 4.740 0.000 0.000 0.268 81 N C -0.690 174.906 175.510 0.144 0.000 0.991 81 N CA -0.688 52.416 53.050 0.090 0.000 0.931 81 N CB 1.867 40.384 38.487 0.051 0.000 1.130 81 N HN 0.373 nan 8.380 nan 0.000 0.493 82 K N 1.413 121.920 120.400 0.178 0.000 2.281 82 K HA 0.589 4.909 4.320 0.000 0.000 0.242 82 K C -0.277 176.539 176.600 0.360 0.000 0.971 82 K CA -0.811 55.656 56.287 0.300 0.000 0.834 82 K CB 2.344 35.077 32.500 0.387 0.000 1.181 82 K HN 0.605 nan 8.250 nan 0.000 0.435 83 K N -0.238 120.415 120.400 0.422 0.000 2.772 83 K HA 0.301 4.621 4.320 0.000 0.000 0.292 83 K C -1.386 175.248 176.600 0.057 0.000 1.049 83 K CA -0.924 55.566 56.287 0.338 0.000 0.846 83 K CB 0.479 33.123 32.500 0.241 0.000 1.514 83 K HN 0.229 nan 8.250 nan 0.000 0.373 84 I N 1.900 122.393 120.570 -0.128 0.000 2.371 84 I HA 0.176 4.346 4.170 0.000 0.000 0.290 84 I C 1.136 177.014 176.117 -0.399 0.000 1.028 84 I CA -0.075 60.921 61.300 -0.506 0.000 1.345 84 I CB 0.653 38.112 38.000 -0.901 0.000 1.407 84 I HN 0.971 nan 8.210 nan 0.000 0.501 85 A N 7.635 130.220 122.820 -0.391 0.000 1.943 85 A HA 0.296 4.616 4.320 0.000 0.000 0.213 85 A C 0.871 178.168 177.584 -0.478 0.000 1.181 85 A CA 0.813 52.650 52.037 -0.333 0.000 0.653 85 A CB 0.203 18.899 19.000 -0.506 0.000 0.833 85 A HN 0.619 nan 8.150 nan 0.000 0.451 86 I N -0.659 119.522 120.570 -0.649 0.000 2.534 86 I HA 0.356 4.526 4.170 0.000 0.000 0.288 86 I C -1.560 174.223 176.117 -0.556 0.000 1.077 86 I CA -0.712 60.160 61.300 -0.714 0.000 1.051 86 I CB 1.840 39.304 38.000 -0.893 0.000 1.234 86 I HN 0.134 nan 8.210 nan 0.000 0.425 87 Y N 3.862 124.015 120.300 -0.244 0.000 2.334 87 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 87 Y C 0.654 176.448 175.900 -0.176 0.000 1.130 87 Y CA -0.572 57.422 58.100 -0.178 0.000 1.163 87 Y CB 1.017 39.426 38.460 -0.085 0.000 1.207 87 Y HN 0.628 nan 8.280 nan 0.000 0.471 88 N N 0.173 118.840 118.700 -0.054 0.000 2.354 88 N HA -0.002 4.738 4.740 0.000 0.000 0.246 88 N C 0.027 175.537 175.510 -0.000 0.000 1.285 88 N CA -0.239 52.756 53.050 -0.092 0.000 0.925 88 N CB 0.571 38.934 38.487 -0.206 0.000 1.174 88 N HN 0.493 nan 8.380 nan 0.000 0.478 89 D N -0.462 119.938 120.400 0.000 0.000 2.309 89 D HA -0.131 4.509 4.640 0.000 0.000 0.212 89 D C 0.186 176.523 176.300 0.062 0.000 0.968 89 D CA 0.659 54.673 54.000 0.024 0.000 0.882 89 D CB -0.330 40.472 40.800 0.004 0.000 0.918 89 D HN 0.635 nan 8.370 nan 0.000 0.503 90 R N -0.944 119.628 120.500 0.120 0.000 3.525 90 R HA -0.174 4.166 4.340 0.000 0.000 0.276 90 R C 0.831 177.207 176.300 0.127 0.000 1.116 90 R CA -0.129 56.096 56.100 0.207 0.000 0.745 90 R CB -1.614 28.796 30.300 0.183 0.000 1.185 90 R HN 0.081 nan 8.270 nan 0.000 0.454 91 V N -0.362 119.615 119.914 0.105 0.000 2.446 91 V HA -0.036 4.084 4.120 0.000 0.000 0.244 91 V C 1.031 177.166 176.094 0.068 0.000 1.039 91 V CA 1.598 63.938 62.300 0.066 0.000 1.045 91 V CB -0.111 31.743 31.823 0.051 0.000 0.681 91 V HN 0.439 nan 8.190 nan 0.000 0.459 92 N N -0.096 118.664 118.700 0.101 0.000 2.442 92 N HA 0.087 4.827 4.740 0.000 0.000 0.274 92 N C 0.962 176.535 175.510 0.105 0.000 1.002 92 N CA 0.573 53.672 53.050 0.081 0.000 0.910 92 N CB 2.011 40.549 38.487 0.084 0.000 1.244 92 N HN 0.211 nan 8.380 nan 0.000 0.492 93 S N 2.843 118.533 115.700 -0.017 0.000 2.500 93 S HA -0.083 4.387 4.470 0.000 0.000 0.239 93 S C 1.341 175.816 174.600 -0.208 0.000 0.989 93 S CA 0.831 58.896 58.200 -0.225 0.000 0.951 93 S CB 0.128 63.161 63.200 -0.280 0.000 0.759 93 S HN 0.672 nan 8.310 nan 0.000 0.523 94 K N 0.401 120.793 120.400 -0.014 0.000 2.335 94 K HA 0.327 4.647 4.320 0.000 0.000 0.195 94 K C 1.317 177.990 176.600 0.121 0.000 1.058 94 K CA 0.330 56.635 56.287 0.030 0.000 0.988 94 K CB 0.139 32.641 32.500 0.004 0.000 0.880 94 K HN 0.426 nan 8.250 nan 0.000 0.513 95 L N 0.326 121.636 121.223 0.146 0.000 2.878 95 L HA 0.248 4.588 4.340 0.000 0.000 0.253 95 L C 0.270 177.232 176.870 0.154 0.000 1.135 95 L CA -0.275 54.642 54.840 0.129 0.000 0.943 95 L CB 1.148 43.255 42.059 0.080 0.000 1.307 95 L HN -0.125 nan 8.230 nan 0.000 0.545 96 S N 2.311 118.147 115.700 0.227 0.000 2.537 96 S HA 0.303 4.773 4.470 0.000 0.000 0.286 96 S C 0.018 174.626 174.600 0.013 0.000 1.299 96 S CA 0.002 58.293 58.200 0.151 0.000 1.067 96 S CB 0.127 63.450 63.200 0.204 0.000 0.864 96 S HN 0.357 nan 8.310 nan 0.000 0.494 97 R N 0.073 120.569 120.500 -0.005 0.000 2.692 97 R HA 0.655 4.995 4.340 0.000 0.000 0.269 97 R C -1.888 174.381 176.300 -0.052 0.000 1.030 97 R CA -1.072 54.979 56.100 -0.081 0.000 0.882 97 R CB 0.804 31.085 30.300 -0.032 0.000 1.250 97 R HN 0.359 nan 8.270 nan 0.000 0.465 98 V N -0.322 119.509 119.914 -0.138 0.000 2.531 98 V HA 0.786 4.906 4.120 0.000 0.000 0.301 98 V C -0.072 175.933 176.094 -0.148 0.000 1.034 98 V CA -0.835 61.372 62.300 -0.155 0.000 0.865 98 V CB 1.289 32.966 31.823 -0.243 0.000 0.995 98 V HN 0.969 nan 8.190 nan 0.000 0.424 99 M N 1.195 120.746 119.600 -0.083 0.000 2.721 99 M HA 0.773 5.253 4.480 0.000 0.000 0.271 99 M C -1.329 174.924 176.300 -0.079 0.000 1.259 99 M CA -0.452 54.795 55.300 -0.088 0.000 0.835 99 M CB 2.252 34.815 32.600 -0.061 0.000 1.689 99 M HN 0.541 nan 8.290 nan 0.000 0.470 100 D N 0.845 121.201 120.400 -0.073 0.000 2.956 100 D HA -0.073 4.567 4.640 0.000 0.000 0.240 100 D C -2.513 173.759 176.300 -0.046 0.000 1.141 100 D CA 0.803 54.784 54.000 -0.032 0.000 0.820 100 D CB -1.080 39.699 40.800 -0.036 0.000 0.988 100 D HN 0.547 nan 8.370 nan 0.000 0.417 101 P HA 0.188 nan 4.420 nan 0.000 0.271 101 P C -0.391 176.912 177.300 0.006 0.000 1.218 101 P CA 0.005 63.056 63.100 -0.082 0.000 0.780 101 P CB 1.109 32.752 31.700 -0.096 0.000 0.901 102 T N 1.936 116.480 114.554 -0.017 0.000 2.937 102 T HA 0.429 4.779 4.350 0.000 0.000 0.297 102 T C -0.074 174.770 174.700 0.240 0.000 0.991 102 T CA -0.384 61.803 62.100 0.144 0.000 0.990 102 T CB 0.430 69.400 68.868 0.170 0.000 0.991 102 T HN 0.659 nan 8.240 nan 0.000 0.440 103 c N 2.612 121.389 118.600 0.295 0.000 2.595 103 c HA 0.954 5.524 4.570 0.000 0.000 0.338 103 c C -0.777 173.480 174.090 0.279 0.000 1.219 103 c CA -0.991 55.521 56.329 0.304 0.000 1.811 103 c CB 0.030 42.743 42.510 0.339 0.000 2.313 103 c HN 0.922 nan 8.230 nan 0.000 0.499 104 I N 1.287 121.990 120.570 0.220 0.000 2.656 104 I HA 0.507 4.677 4.170 0.000 0.000 0.292 104 I C -0.921 175.292 176.117 0.161 0.000 1.144 104 I CA -0.581 60.774 61.300 0.092 0.000 1.038 104 I CB 2.056 39.976 38.000 -0.134 0.000 1.244 104 I HN 0.699 nan 8.210 nan 0.000 0.420 105 V N 5.983 125.982 119.914 0.141 0.000 2.384 105 V HA 0.939 5.059 4.120 0.000 0.000 0.287 105 V C -0.380 175.772 176.094 0.096 0.000 1.020 105 V CA 0.129 62.515 62.300 0.143 0.000 0.850 105 V CB 1.221 33.130 31.823 0.144 0.000 0.987 105 V HN 0.898 nan 8.190 nan 0.000 0.436 106 A N 4.983 127.856 122.820 0.088 0.000 2.593 106 A HA 0.752 5.072 4.320 0.000 0.000 0.290 106 A C -1.048 176.569 177.584 0.054 0.000 1.126 106 A CA -0.927 51.148 52.037 0.062 0.000 0.695 106 A CB 1.599 20.630 19.000 0.053 0.000 1.290 106 A HN 0.793 nan 8.150 nan 0.000 0.414 107 N N 0.269 118.992 118.700 0.039 0.000 2.511 107 N HA 0.535 5.275 4.740 0.000 0.000 0.249 107 N C -1.296 174.228 175.510 0.023 0.000 0.971 107 N CA -0.068 53.000 53.050 0.030 0.000 0.938 107 N CB 0.988 39.489 38.487 0.023 0.000 1.131 107 N HN 0.513 nan 8.380 nan 0.000 0.505 108 I N 2.204 122.789 120.570 0.025 0.000 2.291 108 I HA 0.141 4.311 4.170 0.000 0.000 0.290 108 I C 0.602 176.724 176.117 0.009 0.000 1.050 108 I CA -0.267 61.042 61.300 0.015 0.000 1.245 108 I CB 0.974 38.988 38.000 0.023 0.000 1.405 108 I HN 0.618 nan 8.210 nan 0.000 0.478 109 Q N 5.190 124.991 119.800 0.002 0.000 2.453 109 Q HA -0.265 4.075 4.340 0.000 0.000 0.294 109 Q C 0.936 176.938 176.000 0.003 0.000 1.295 109 Q CA 0.723 56.526 55.803 -0.001 0.000 0.853 109 Q CB -0.940 27.797 28.738 -0.003 0.000 1.193 109 Q HN 1.220 nan 8.270 nan 0.000 0.461 110 G N -0.452 108.351 108.800 0.006 0.000 2.253 110 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 110 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 110 G C -0.145 174.761 174.900 0.010 0.000 0.998 110 G CA 0.258 45.362 45.100 0.007 0.000 0.621 110 G HN 0.299 nan 8.290 nan 0.000 0.524 111 R N 1.280 121.788 120.500 0.013 0.000 2.229 111 R HA 0.421 4.761 4.340 0.000 0.000 0.328 111 R C 0.108 176.423 176.300 0.025 0.000 1.009 111 R CA -0.690 55.420 56.100 0.017 0.000 0.864 111 R CB 1.172 31.483 30.300 0.017 0.000 1.085 111 R HN 0.611 nan 8.270 nan 0.000 0.453 112 E N 1.998 122.213 120.200 0.025 0.000 2.265 112 E HA 0.083 4.433 4.350 0.000 0.000 0.272 112 E C -0.834 175.793 176.600 0.044 0.000 1.067 112 E CA 0.262 56.683 56.400 0.035 0.000 0.900 112 E CB 0.608 30.326 29.700 0.030 0.000 1.017 112 E HN 0.343 nan 8.360 nan 0.000 0.431 113 T N 5.019 119.613 114.554 0.066 0.000 2.876 113 T HA 0.463 4.813 4.350 0.000 0.000 0.289 113 T C -0.215 174.566 174.700 0.136 0.000 1.014 113 T CA -0.603 61.550 62.100 0.088 0.000 0.986 113 T CB 0.853 69.778 68.868 0.095 0.000 1.021 113 T HN 0.380 nan 8.240 nan 0.000 0.458 114 I N 3.341 124.018 120.570 0.178 0.000 2.362 114 I HA 0.362 4.532 4.170 0.000 0.000 0.289 114 I C -0.902 175.428 176.117 0.355 0.000 0.994 114 I CA -0.939 60.536 61.300 0.292 0.000 1.158 114 I CB 1.170 39.407 38.000 0.396 0.000 1.315 114 I HN 0.189 nan 8.210 nan 0.000 0.451 115 L N 7.403 128.827 121.223 0.334 0.000 2.334 115 L HA 0.644 4.984 4.340 0.000 0.000 0.276 115 L C -0.268 176.774 176.870 0.287 0.000 1.014 115 L CA -0.834 54.219 54.840 0.355 0.000 0.815 115 L CB 1.786 44.101 42.059 0.426 0.000 1.268 115 L HN 0.228 nan 8.230 nan 0.000 0.428 116 V N 3.148 123.136 119.914 0.123 0.000 2.577 116 V HA 0.551 4.671 4.120 0.000 0.000 0.303 116 V C -0.246 175.736 176.094 -0.187 0.000 1.042 116 V CA -0.541 61.626 62.300 -0.222 0.000 0.872 116 V CB 2.245 33.595 31.823 -0.788 0.000 0.998 116 V HN 0.820 nan 8.190 nan 0.000 0.423 117 M N 5.936 125.357 119.600 -0.298 0.000 2.253 117 M HA 0.818 5.298 4.480 0.000 0.000 0.314 117 M C -1.195 174.891 176.300 -0.357 0.000 1.019 117 M CA -0.595 54.450 55.300 -0.425 0.000 0.932 117 M CB 1.771 33.843 32.600 -0.881 0.000 1.606 117 M HN 0.726 nan 8.290 nan 0.000 0.430 118 V N 1.782 121.508 119.914 -0.315 0.000 3.040 118 V HA 0.995 5.115 4.120 0.000 0.000 0.312 118 V C -0.093 175.824 176.094 -0.294 0.000 1.115 118 V CA -0.722 61.414 62.300 -0.273 0.000 0.998 118 V CB 1.388 33.047 31.823 -0.273 0.000 1.042 118 V HN 0.887 nan 8.190 nan 0.000 0.433 119 G N 0.918 109.570 108.800 -0.247 0.000 2.420 119 G HA2 0.586 4.546 3.960 0.000 0.000 0.284 119 G HA3 0.586 4.546 3.960 0.000 0.000 0.284 119 G C -0.830 173.801 174.900 -0.448 0.000 1.177 119 G CA -0.627 44.221 45.100 -0.420 0.000 0.841 119 G HN 1.015 nan 8.290 nan 0.000 0.527 120 K N 0.697 120.615 120.400 -0.804 0.000 2.443 120 K HA 0.448 4.768 4.320 0.000 0.000 0.252 120 K C -1.355 174.892 176.600 -0.588 0.000 0.933 120 K CA -0.877 55.119 56.287 -0.484 0.000 0.792 120 K CB 1.658 33.917 32.500 -0.402 0.000 1.185 120 K HN 0.571 nan 8.250 nan 0.000 0.425 121 W N 2.391 123.631 121.300 -0.100 0.000 3.029 121 W HA 0.344 5.004 4.660 -0.000 0.000 0.339 121 W C 0.190 176.678 176.519 -0.051 0.000 1.198 121 W CA -0.692 56.620 57.345 -0.056 0.000 1.148 121 W CB 1.961 31.401 29.460 -0.033 0.000 1.451 121 W HN 0.663 nan 8.180 nan 0.000 0.564 122 N N -0.215 118.607 118.700 0.204 0.000 2.509 122 N HA -0.027 4.713 4.740 0.000 0.000 0.254 122 N C 0.599 176.174 175.510 0.109 0.000 1.064 122 N CA 0.332 53.455 53.050 0.121 0.000 0.865 122 N CB 0.310 38.838 38.487 0.068 0.000 1.659 122 N HN 0.360 nan 8.380 nan 0.000 0.495 123 N N 0.879 119.637 118.700 0.097 0.000 2.197 123 N HA 0.131 4.871 4.740 0.000 0.000 0.201 123 N C -0.416 175.131 175.510 0.061 0.000 1.148 123 N CA -0.039 53.054 53.050 0.072 0.000 0.883 123 N CB 0.705 39.228 38.487 0.060 0.000 1.012 123 N HN 0.225 nan 8.380 nan 0.000 0.507 124 N N 2.236 120.958 118.700 0.037 0.000 2.468 124 N HA -0.031 4.709 4.740 0.000 0.000 0.265 124 N C 0.144 175.681 175.510 0.046 0.000 1.199 124 N CA 0.149 53.182 53.050 -0.029 0.000 0.928 124 N CB 0.709 39.016 38.487 -0.300 0.000 1.059 124 N HN 0.240 nan 8.380 nan 0.000 0.467 125 D N 1.960 122.438 120.400 0.132 0.000 2.398 125 D HA 0.061 4.701 4.640 0.000 0.000 0.210 125 D C 0.009 176.357 176.300 0.080 0.000 1.094 125 D CA 0.387 54.435 54.000 0.079 0.000 0.839 125 D CB 0.596 41.434 40.800 0.064 0.000 0.963 125 D HN 0.293 nan 8.370 nan 0.000 0.506 126 K N -0.177 120.333 120.400 0.182 0.000 2.258 126 K HA 0.351 4.671 4.320 0.000 0.000 0.236 126 K C -0.202 176.477 176.600 0.133 0.000 1.008 126 K CA -0.754 55.597 56.287 0.107 0.000 0.869 126 K CB 1.737 34.233 32.500 -0.006 0.000 1.171 126 K HN -0.190 nan 8.250 nan 0.000 0.447 127 T N 1.527 116.107 114.554 0.043 0.000 2.940 127 T HA -0.034 4.316 4.350 0.000 0.000 0.309 127 T C 1.412 176.215 174.700 0.171 0.000 1.056 127 T CA -0.028 62.109 62.100 0.063 0.000 1.137 127 T CB 0.170 69.058 68.868 0.034 0.000 0.976 127 T HN 0.658 nan 8.240 nan 0.000 0.547 128 W N 4.271 125.491 121.300 -0.134 0.000 2.341 128 W HA -0.017 4.643 4.660 0.000 0.000 0.283 128 W C 1.483 178.074 176.519 0.119 0.000 1.215 128 W CA 1.116 58.455 57.345 -0.010 0.000 1.211 128 W CB -1.631 27.739 29.460 -0.149 0.000 1.131 128 W HN 0.785 nan 8.180 nan 0.000 0.552 129 G N 0.630 109.194 108.800 -0.393 0.000 2.679 129 G HA2 0.067 4.027 3.960 0.000 0.000 0.212 129 G HA3 0.067 4.027 3.960 0.000 0.000 0.212 129 G C 1.700 176.445 174.900 -0.258 0.000 1.137 129 G CA 0.881 45.691 45.100 -0.484 0.000 0.787 129 G HN 0.432 nan 8.290 nan 0.000 0.534 130 A N -0.355 122.345 122.820 -0.199 0.000 2.178 130 A HA 0.363 4.683 4.320 0.000 0.000 0.211 130 A C 0.265 177.590 177.584 -0.432 0.000 1.157 130 A CA -0.074 51.762 52.037 -0.335 0.000 0.780 130 A CB -0.086 18.652 19.000 -0.437 0.000 0.828 130 A HN 0.303 nan 8.150 nan 0.000 0.476 131 Y N 0.272 120.536 120.300 -0.060 0.000 2.594 131 Y HA 0.443 4.993 4.550 0.000 0.000 0.342 131 Y C 1.019 176.883 175.900 -0.060 0.000 1.010 131 Y CA -0.348 57.741 58.100 -0.019 0.000 1.270 131 Y CB 0.690 39.190 38.460 0.067 0.000 1.125 131 Y HN 0.152 nan 8.280 nan 0.000 0.513 132 R N 0.327 120.829 120.500 0.003 0.000 2.572 132 R HA 0.116 4.456 4.340 0.000 0.000 0.370 132 R C -0.014 176.271 176.300 -0.026 0.000 1.005 132 R CA 0.011 56.086 56.100 -0.042 0.000 1.146 132 R CB 0.552 30.791 30.300 -0.100 0.000 1.390 132 R HN 0.522 nan 8.270 nan 0.000 0.553 133 D N 1.053 121.461 120.400 0.013 0.000 2.213 133 D HA 0.015 4.656 4.640 0.000 0.000 0.205 133 D C 0.368 176.680 176.300 0.019 0.000 0.961 133 D CA 1.194 55.201 54.000 0.012 0.000 0.853 133 D CB 0.446 41.264 40.800 0.030 0.000 0.967 133 D HN -0.032 nan 8.370 nan 0.000 0.496 134 K N 0.222 120.646 120.400 0.039 0.000 2.156 134 K HA 0.686 5.006 4.320 0.000 0.000 0.250 134 K C -1.015 175.587 176.600 0.005 0.000 0.955 134 K CA -0.677 55.631 56.287 0.035 0.000 0.855 134 K CB 2.434 34.976 32.500 0.070 0.000 1.101 134 K HN -0.175 nan 8.250 nan 0.000 0.434 135 A N 4.319 127.140 122.820 0.003 0.000 2.709 135 A HA 0.398 4.718 4.320 0.000 0.000 0.332 135 A C -2.426 175.159 177.584 0.002 0.000 1.241 135 A CA -1.203 50.819 52.037 -0.026 0.000 0.782 135 A CB 0.426 19.408 19.000 -0.029 0.000 1.109 135 A HN 0.378 nan 8.150 nan 0.000 0.472 136 P HA 0.366 nan 4.420 nan 0.000 0.289 136 P C -0.884 176.457 177.300 0.070 0.000 1.300 136 P CA -0.454 62.621 63.100 -0.042 0.000 0.828 136 P CB 0.922 32.554 31.700 -0.113 0.000 1.235 137 D N -0.384 120.057 120.400 0.069 0.000 2.458 137 D HA -0.006 4.634 4.640 0.000 0.000 0.243 137 D C 1.149 177.588 176.300 0.232 0.000 1.146 137 D CA 0.436 54.528 54.000 0.154 0.000 0.877 137 D CB 0.552 41.459 40.800 0.179 0.000 1.176 137 D HN 0.286 nan 8.370 nan 0.000 0.461 138 T N 0.432 115.088 114.554 0.170 0.000 3.035 138 T HA -0.139 4.211 4.350 0.000 0.000 0.268 138 T C 1.324 176.098 174.700 0.124 0.000 1.109 138 T CA 0.948 63.141 62.100 0.154 0.000 1.119 138 T CB -0.024 68.906 68.868 0.104 0.000 0.900 138 T HN 0.403 nan 8.240 nan 0.000 0.503 139 D N -0.200 120.274 120.400 0.124 0.000 2.305 139 D HA 0.091 4.731 4.640 0.000 0.000 0.206 139 D C 0.254 176.580 176.300 0.043 0.000 0.974 139 D CA -0.241 53.816 54.000 0.095 0.000 0.871 139 D CB 0.070 40.934 40.800 0.107 0.000 0.947 139 D HN 0.632 nan 8.370 nan 0.000 0.516 140 W N 0.959 122.157 121.300 -0.169 0.000 2.237 140 W HA 0.473 5.133 4.660 -0.000 0.000 0.335 140 W C -0.697 175.621 176.519 -0.335 0.000 1.230 140 W CA -0.299 56.758 57.345 -0.481 0.000 1.253 140 W CB 0.797 30.072 29.460 -0.307 0.000 1.129 140 W HN -0.251 nan 8.180 nan 0.000 0.590 141 D N 3.313 122.695 120.400 -1.696 0.000 2.663 141 D HA 0.254 4.894 4.640 0.000 0.000 0.233 141 D C -2.285 173.019 176.300 -1.659 0.000 1.240 141 D CA -0.634 52.332 54.000 -1.724 0.000 0.774 141 D CB 1.781 42.114 40.800 -0.778 0.000 1.443 141 D HN 0.340 nan 8.370 nan 0.000 0.441 142 L N 3.269 123.753 121.223 -1.231 0.000 2.345 142 L HA 0.549 4.889 4.340 0.000 0.000 0.274 142 L C -0.893 175.703 176.870 -0.457 0.000 0.999 142 L CA -0.738 53.703 54.840 -0.665 0.000 0.849 142 L CB 1.028 42.873 42.059 -0.356 0.000 1.220 142 L HN 0.271 nan 8.230 nan 0.000 0.422 143 V N 3.133 122.833 119.914 -0.357 0.000 2.713 143 V HA 0.646 4.766 4.120 0.000 0.000 0.307 143 V C -0.713 175.299 176.094 -0.135 0.000 1.052 143 V CA -0.801 61.380 62.300 -0.199 0.000 0.967 143 V CB 1.915 33.702 31.823 -0.059 0.000 1.019 143 V HN 0.682 nan 8.190 nan 0.000 0.459 144 L N 3.325 124.508 121.223 -0.065 0.000 2.385 144 L HA 0.645 4.985 4.340 0.000 0.000 0.273 144 L C -1.651 175.274 176.870 0.091 0.000 0.990 144 L CA -0.457 54.375 54.840 -0.014 0.000 0.821 144 L CB 2.126 44.140 42.059 -0.074 0.000 1.279 144 L HN 0.829 nan 8.230 nan 0.000 0.412 145 Y N 3.066 123.357 120.300 -0.014 0.000 2.562 145 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 145 Y C -0.241 175.789 175.900 0.216 0.000 1.025 145 Y CA -0.825 57.331 58.100 0.093 0.000 1.082 145 Y CB 2.103 40.606 38.460 0.071 0.000 1.264 145 Y HN 0.437 nan 8.280 nan 0.000 0.478 146 K N -0.363 120.268 120.400 0.385 0.000 2.482 146 K HA 0.833 5.153 4.320 0.000 0.000 0.257 146 K C -1.463 175.250 176.600 0.189 0.000 0.969 146 K CA -0.946 55.535 56.287 0.323 0.000 0.842 146 K CB 2.374 34.991 32.500 0.195 0.000 1.359 146 K HN 0.463 nan 8.250 nan 0.000 0.441 147 S N 0.284 115.998 115.700 0.023 0.000 2.532 147 S HA 0.339 4.809 4.470 0.000 0.000 0.299 147 S C -0.627 173.914 174.600 -0.098 0.000 1.105 147 S CA -0.508 57.517 58.200 -0.292 0.000 1.018 147 S CB 1.735 64.437 63.200 -0.831 0.000 1.021 147 S HN 0.672 nan 8.310 nan 0.000 0.483 148 T N 2.217 116.717 114.554 -0.090 0.000 3.040 148 T HA 0.175 4.525 4.350 0.000 0.000 0.266 148 T C -0.241 174.433 174.700 -0.044 0.000 1.005 148 T CA -0.033 62.046 62.100 -0.035 0.000 0.906 148 T CB -0.109 68.753 68.868 -0.011 0.000 1.082 148 T HN 0.770 nan 8.240 nan 0.000 0.531 149 D N 0.421 120.772 120.400 -0.081 0.000 2.892 149 D HA 0.229 4.869 4.640 0.000 0.000 0.291 149 D C -0.029 176.233 176.300 -0.062 0.000 1.341 149 D CA -0.395 53.568 54.000 -0.061 0.000 0.844 149 D CB -0.260 40.505 40.800 -0.057 0.000 1.093 149 D HN 0.014 nan 8.370 nan 0.000 0.480 150 D N -0.066 120.305 120.400 -0.049 0.000 2.835 150 D HA -0.132 4.508 4.640 0.000 0.000 0.230 150 D C 1.268 177.553 176.300 -0.025 0.000 1.130 150 D CA 1.698 55.685 54.000 -0.022 0.000 0.738 150 D CB -1.293 39.498 40.800 -0.014 0.000 1.090 150 D HN 0.699 nan 8.370 nan 0.000 0.433 151 G N -2.380 106.363 108.800 -0.094 0.000 2.159 151 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 151 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 151 G C 1.207 176.074 174.900 -0.055 0.000 0.977 151 G CA 0.513 45.572 45.100 -0.068 0.000 0.652 151 G HN 0.752 nan 8.290 nan 0.000 0.531 152 V N 0.724 120.577 119.914 -0.102 0.000 2.407 152 V HA 0.189 4.309 4.120 0.000 0.000 0.245 152 V C 1.711 177.806 176.094 0.002 0.000 1.041 152 V CA 2.503 64.795 62.300 -0.013 0.000 1.040 152 V CB -0.155 31.661 31.823 -0.013 0.000 0.671 152 V HN 1.121 nan 8.190 nan 0.000 0.455 153 T N -2.110 112.360 114.554 -0.141 0.000 2.900 153 T HA 0.679 5.029 4.350 0.000 0.000 0.295 153 T C -1.200 173.345 174.700 -0.258 0.000 1.044 153 T CA -0.466 61.612 62.100 -0.036 0.000 0.995 153 T CB 2.084 70.967 68.868 0.024 0.000 1.072 153 T HN -0.062 nan 8.240 nan 0.000 0.473 154 F N 0.708 120.765 119.950 0.178 0.000 2.546 154 F HA 0.741 5.268 4.527 0.000 0.000 0.320 154 F C 0.449 176.404 175.800 0.258 0.000 1.076 154 F CA -0.622 57.519 58.000 0.236 0.000 0.928 154 F CB 2.734 41.903 39.000 0.281 0.000 1.189 154 F HN 0.681 nan 8.300 nan 0.000 0.465 155 S N 1.255 117.159 115.700 0.340 0.000 2.548 155 S HA 0.375 4.845 4.470 0.000 0.000 0.286 155 S C -0.915 173.551 174.600 -0.224 0.000 1.098 155 S CA -1.081 57.185 58.200 0.110 0.000 0.930 155 S CB 2.076 65.300 63.200 0.040 0.000 1.070 155 S HN 0.530 nan 8.310 nan 0.000 0.480 156 K N 1.685 121.719 120.400 -0.611 0.000 2.382 156 K HA 0.346 4.666 4.320 0.000 0.000 0.275 156 K C -0.999 175.371 176.600 -0.383 0.000 1.009 156 K CA -0.171 55.532 56.287 -0.974 0.000 0.970 156 K CB 0.360 32.396 32.500 -0.772 0.000 0.934 156 K HN 0.386 nan 8.250 nan 0.000 0.479 157 V N 4.595 124.340 119.914 -0.281 0.000 2.394 157 V HA 0.122 4.242 4.120 0.000 0.000 0.282 157 V C -0.330 175.721 176.094 -0.072 0.000 1.031 157 V CA -0.737 61.512 62.300 -0.086 0.000 0.881 157 V CB 1.456 33.301 31.823 0.038 0.000 0.982 157 V HN 0.756 nan 8.190 nan 0.000 0.451 158 E N 2.910 123.086 120.200 -0.039 0.000 2.070 158 E HA 0.304 4.654 4.350 0.000 0.000 0.282 158 E C 0.029 176.648 176.600 0.031 0.000 1.104 158 E CA 0.116 56.500 56.400 -0.026 0.000 0.876 158 E CB 1.363 31.047 29.700 -0.027 0.000 1.055 158 E HN 0.639 nan 8.360 nan 0.000 0.401 159 T N 1.760 116.338 114.554 0.040 0.000 2.938 159 T HA 0.216 4.566 4.350 0.000 0.000 0.285 159 T C 0.948 175.707 174.700 0.099 0.000 1.028 159 T CA -0.739 61.434 62.100 0.121 0.000 1.005 159 T CB 0.641 69.574 68.868 0.108 0.000 1.157 159 T HN 0.449 nan 8.240 nan 0.000 0.550 160 N N 1.438 120.234 118.700 0.160 0.000 2.214 160 N HA 0.103 4.843 4.740 0.000 0.000 0.214 160 N C 1.384 176.969 175.510 0.126 0.000 1.132 160 N CA 0.106 53.231 53.050 0.124 0.000 0.856 160 N CB -0.344 38.213 38.487 0.117 0.000 1.020 160 N HN 0.546 nan 8.380 nan 0.000 0.509 161 I N 0.568 121.198 120.570 0.099 0.000 2.208 161 I HA -0.301 3.869 4.170 0.000 0.000 0.245 161 I C 2.588 178.758 176.117 0.087 0.000 1.097 161 I CA 1.264 62.592 61.300 0.047 0.000 1.363 161 I CB -0.465 37.471 38.000 -0.107 0.000 1.051 161 I HN 0.295 nan 8.210 nan 0.000 0.413 162 H N 1.219 120.286 119.070 -0.006 0.000 2.387 162 H HA -0.177 4.379 4.556 0.000 0.000 0.299 162 H C 1.673 177.054 175.328 0.089 0.000 1.090 162 H CA 1.771 57.843 56.048 0.039 0.000 1.332 162 H CB -0.009 29.711 29.762 -0.070 0.000 1.386 162 H HN 0.339 nan 8.280 nan 0.000 0.516 163 D N 0.829 121.349 120.400 0.200 0.000 2.097 163 D HA -0.148 4.492 4.640 0.000 0.000 0.195 163 D C 2.396 178.750 176.300 0.090 0.000 0.989 163 D CA 1.563 55.649 54.000 0.144 0.000 0.827 163 D CB -0.332 40.531 40.800 0.105 0.000 0.966 163 D HN 0.644 nan 8.370 nan 0.000 0.456 164 I N -1.244 119.372 120.570 0.078 0.000 2.286 164 I HA -0.179 3.991 4.170 0.000 0.000 0.248 164 I C 2.221 178.360 176.117 0.036 0.000 1.115 164 I CA 0.821 62.152 61.300 0.053 0.000 1.392 164 I CB -0.486 37.545 38.000 0.052 0.000 1.065 164 I HN -0.200 nan 8.210 nan 0.000 0.418 165 V N 1.888 121.824 119.914 0.036 0.000 2.307 165 V HA -0.231 3.889 4.120 0.000 0.000 0.245 165 V C 2.729 178.809 176.094 -0.023 0.000 1.045 165 V CA 2.703 65.002 62.300 -0.001 0.000 1.024 165 V CB -1.119 30.712 31.823 0.015 0.000 0.651 165 V HN 0.531 nan 8.190 nan 0.000 0.449 166 T N -0.295 114.250 114.554 -0.014 0.000 2.708 166 T HA -0.230 4.120 4.350 0.000 0.000 0.266 166 T C 1.914 176.631 174.700 0.028 0.000 1.037 166 T CA 1.551 63.660 62.100 0.015 0.000 1.146 166 T CB -0.256 68.662 68.868 0.084 0.000 0.865 166 T HN 0.445 nan 8.240 nan 0.000 0.435 167 K N 1.189 121.611 120.400 0.037 0.000 2.103 167 K HA -0.102 4.218 4.320 0.000 0.000 0.207 167 K C 2.416 179.032 176.600 0.026 0.000 1.048 167 K CA 1.008 57.315 56.287 0.033 0.000 0.930 167 K CB -0.208 32.314 32.500 0.036 0.000 0.716 167 K HN 0.271 nan 8.250 nan 0.000 0.444 168 N N 0.631 119.345 118.700 0.023 0.000 2.084 168 N HA -0.175 4.565 4.740 0.000 0.000 0.190 168 N C 1.371 176.896 175.510 0.025 0.000 1.030 168 N CA 1.951 55.020 53.050 0.031 0.000 0.849 168 N CB -0.004 38.506 38.487 0.039 0.000 1.012 168 N HN 0.315 nan 8.380 nan 0.000 0.423 169 G N -0.845 107.959 108.800 0.007 0.000 2.184 169 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 169 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 169 G C 0.669 175.557 174.900 -0.020 0.000 0.975 169 G CA 1.393 46.492 45.100 -0.003 0.000 0.642 169 G HN 0.710 nan 8.290 nan 0.000 0.536 170 T N -2.183 112.355 114.554 -0.027 0.000 3.170 170 T HA 0.648 4.998 4.350 0.000 0.000 0.288 170 T C 0.365 175.004 174.700 -0.100 0.000 0.992 170 T CA -0.028 62.033 62.100 -0.064 0.000 0.909 170 T CB 0.185 69.010 68.868 -0.070 0.000 1.133 170 T HN 0.455 nan 8.240 nan 0.000 0.530 171 I N 1.593 122.104 120.570 -0.098 0.000 2.389 171 I HA 0.381 4.551 4.170 0.000 0.000 0.288 171 I C 0.837 176.825 176.117 -0.214 0.000 0.999 171 I CA -0.695 60.514 61.300 -0.153 0.000 1.129 171 I CB 2.195 40.117 38.000 -0.130 0.000 1.288 171 I HN 0.018 nan 8.210 nan 0.000 0.444 172 S N 4.098 119.658 115.700 -0.232 0.000 2.406 172 S HA 0.285 4.755 4.470 0.000 0.000 0.224 172 S C 0.587 174.920 174.600 -0.445 0.000 1.030 172 S CA 0.515 58.579 58.200 -0.228 0.000 0.958 172 S CB 0.241 63.360 63.200 -0.135 0.000 0.811 172 S HN 0.779 nan 8.310 nan 0.000 0.489 173 A N 0.339 122.829 122.820 -0.550 0.000 2.612 173 A HA 0.788 5.108 4.320 0.000 0.000 0.293 173 A C -1.214 176.092 177.584 -0.464 0.000 1.075 173 A CA -0.590 50.834 52.037 -1.021 0.000 0.680 173 A CB 1.279 20.043 19.000 -0.393 0.000 1.279 173 A HN 0.233 nan 8.150 nan 0.000 0.411 174 M N 1.518 120.869 119.600 -0.415 0.000 2.550 174 M HA 0.809 5.289 4.480 0.000 0.000 0.292 174 M C -2.210 174.278 176.300 0.314 0.000 1.221 174 M CA -0.678 54.711 55.300 0.149 0.000 0.873 174 M CB 1.949 34.609 32.600 0.100 0.000 1.727 174 M HN 0.788 nan 8.290 nan 0.000 0.459 175 L N 1.308 122.653 121.223 0.203 0.000 2.469 175 L HA 0.759 5.099 4.340 0.000 0.000 0.256 175 L C -0.058 176.824 176.870 0.020 0.000 1.006 175 L CA -0.831 54.021 54.840 0.019 0.000 0.832 175 L CB 2.456 44.377 42.059 -0.230 0.000 1.421 175 L HN 0.864 nan 8.230 nan 0.000 0.410 176 G N -0.205 108.554 108.800 -0.069 0.000 2.636 176 G HA2 0.304 4.264 3.960 0.000 0.000 0.246 176 G HA3 0.304 4.264 3.960 0.000 0.000 0.246 176 G C 0.867 175.814 174.900 0.078 0.000 1.216 176 G CA 0.218 45.297 45.100 -0.035 0.000 0.854 176 G HN 0.886 nan 8.290 nan 0.000 0.572 177 G N -1.761 107.128 108.800 0.148 0.000 2.679 177 G HA2 0.278 4.238 3.960 0.000 0.000 0.212 177 G HA3 0.278 4.238 3.960 0.000 0.000 0.212 177 G C 0.357 175.343 174.900 0.144 0.000 1.137 177 G CA 0.850 46.047 45.100 0.161 0.000 0.787 177 G HN 1.538 nan 8.290 nan 0.000 0.534 178 V N -1.616 118.382 119.914 0.139 0.000 3.345 178 V HA 0.211 4.331 4.120 0.000 0.000 0.481 178 V C 1.028 177.216 176.094 0.156 0.000 0.682 178 V CA 0.370 62.755 62.300 0.142 0.000 2.024 178 V CB -1.306 30.612 31.823 0.158 0.000 2.475 178 V HN 1.962 nan 8.190 nan 0.000 0.501 179 G N 3.392 112.297 108.800 0.175 0.000 3.110 179 G HA2 0.263 4.223 3.960 0.000 0.000 0.238 179 G HA3 0.263 4.223 3.960 0.000 0.000 0.238 179 G C -0.019 175.009 174.900 0.214 0.000 1.647 179 G CA 0.370 45.583 45.100 0.188 0.000 1.146 179 G HN 2.590 nan 8.290 nan 0.000 0.545 180 S N 0.023 115.847 115.700 0.207 0.000 2.549 180 S HA 0.847 5.318 4.470 0.000 0.000 0.280 180 S C 0.239 174.954 174.600 0.192 0.000 1.109 180 S CA 0.582 58.909 58.200 0.212 0.000 0.905 180 S CB 1.827 65.142 63.200 0.192 0.000 1.081 180 S HN 2.119 nan 8.310 nan 0.000 0.477 181 G N 0.594 109.482 108.800 0.146 0.000 2.736 181 G HA2 0.779 4.739 3.960 0.000 0.000 0.229 181 G HA3 0.779 4.739 3.960 0.000 0.000 0.229 181 G C -0.970 173.938 174.900 0.013 0.000 1.380 181 G CA -0.673 44.459 45.100 0.055 0.000 1.040 181 G HN 1.238 nan 8.290 nan 0.000 0.568 182 L N -3.002 118.205 121.223 -0.028 0.000 2.568 182 L HA 0.643 4.983 4.340 0.000 0.000 0.257 182 L C -0.896 175.975 176.870 0.002 0.000 1.024 182 L CA -1.642 53.203 54.840 0.008 0.000 0.854 182 L CB 1.085 43.170 42.059 0.042 0.000 1.460 182 L HN 0.659 nan 8.230 nan 0.000 0.409 183 Q N 1.039 120.851 119.800 0.021 0.000 2.325 183 Q HA 0.710 5.050 4.340 0.000 0.000 0.262 183 Q C -1.016 174.998 176.000 0.022 0.000 0.968 183 Q CA -0.574 55.242 55.803 0.022 0.000 0.877 183 Q CB 1.441 30.194 28.738 0.025 0.000 1.253 183 Q HN 0.738 nan 8.270 nan 0.000 0.448 184 L N 3.059 124.290 121.223 0.014 0.000 2.475 184 L HA 0.131 4.471 4.340 0.000 0.000 0.250 184 L C 1.174 178.038 176.870 -0.010 0.000 1.224 184 L CA -0.227 54.610 54.840 -0.005 0.000 0.821 184 L CB 0.190 42.231 42.059 -0.030 0.000 1.141 184 L HN 0.807 nan 8.230 nan 0.000 0.494 185 N N 0.287 118.975 118.700 -0.021 0.000 2.223 185 N HA -0.197 4.543 4.740 0.000 0.000 0.185 185 N C 1.127 176.619 175.510 -0.031 0.000 1.016 185 N CA 1.226 54.264 53.050 -0.019 0.000 0.863 185 N CB 0.027 38.500 38.487 -0.023 0.000 0.983 185 N HN 0.719 nan 8.380 nan 0.000 0.429 186 D N -1.333 119.035 120.400 -0.054 0.000 2.363 186 D HA 0.061 4.701 4.640 0.000 0.000 0.226 186 D C 1.253 177.528 176.300 -0.042 0.000 1.020 186 D CA 0.847 54.810 54.000 -0.061 0.000 0.892 186 D CB -0.252 40.486 40.800 -0.102 0.000 0.900 186 D HN 0.270 nan 8.370 nan 0.000 0.531 187 G N 0.079 108.863 108.800 -0.026 0.000 2.213 187 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 187 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 187 G C 0.269 175.165 174.900 -0.007 0.000 0.991 187 G CA 0.001 45.093 45.100 -0.013 0.000 0.629 187 G HN 0.437 nan 8.290 nan 0.000 0.517 188 K N 0.285 120.682 120.400 -0.004 0.000 2.382 188 K HA 0.422 4.743 4.320 0.000 0.000 0.275 188 K C 0.077 176.710 176.600 0.056 0.000 1.009 188 K CA -0.343 55.964 56.287 0.035 0.000 0.970 188 K CB 0.470 33.015 32.500 0.076 0.000 0.934 188 K HN 0.086 nan 8.250 nan 0.000 0.479 189 L N 3.008 124.261 121.223 0.051 0.000 2.312 189 L HA 0.307 4.647 4.340 0.000 0.000 0.281 189 L C -0.308 176.698 176.870 0.226 0.000 1.070 189 L CA -0.221 54.662 54.840 0.072 0.000 0.805 189 L CB 1.427 43.503 42.059 0.029 0.000 1.174 189 L HN 0.237 nan 8.230 nan 0.000 0.434 190 V N 3.708 123.726 119.914 0.174 0.000 2.525 190 V HA 0.432 4.552 4.120 0.000 0.000 0.299 190 V C -0.922 175.285 176.094 0.187 0.000 1.034 190 V CA -0.490 61.983 62.300 0.289 0.000 0.863 190 V CB 1.691 33.599 31.823 0.140 0.000 0.999 190 V HN 0.372 nan 8.190 nan 0.000 0.423 191 F N 7.126 127.320 119.950 0.406 0.000 2.402 191 F HA 0.560 5.087 4.527 0.000 0.000 0.355 191 F C -1.967 173.995 175.800 0.270 0.000 1.123 191 F CA -2.583 55.566 58.000 0.248 0.000 1.021 191 F CB 2.158 41.211 39.000 0.087 0.000 1.160 191 F HN 0.291 nan 8.300 nan 0.000 0.451 192 P HA 0.239 nan 4.420 nan 0.000 0.271 192 P C -0.943 176.540 177.300 0.305 0.000 1.218 192 P CA -0.021 63.299 63.100 0.366 0.000 0.780 192 P CB 1.735 33.598 31.700 0.271 0.000 0.901 193 V N 0.170 120.240 119.914 0.261 0.000 3.102 193 V HA 0.604 4.724 4.120 0.000 0.000 0.312 193 V C -0.808 175.388 176.094 0.170 0.000 1.135 193 V CA -1.003 61.409 62.300 0.187 0.000 1.022 193 V CB 1.972 33.888 31.823 0.155 0.000 1.056 193 V HN 0.488 nan 8.190 nan 0.000 0.436 194 Q N 3.708 123.628 119.800 0.200 0.000 2.345 194 Q HA 0.855 5.195 4.340 0.000 0.000 0.268 194 Q C -0.828 175.338 176.000 0.277 0.000 1.054 194 Q CA -0.804 55.143 55.803 0.239 0.000 0.835 194 Q CB 2.625 31.588 28.738 0.376 0.000 1.339 194 Q HN 0.960 nan 8.270 nan 0.000 0.447 195 M N -1.207 118.481 119.600 0.146 0.000 2.371 195 M HA 0.601 5.081 4.480 0.000 0.000 0.287 195 M C -1.613 174.590 176.300 -0.163 0.000 1.149 195 M CA -1.139 54.189 55.300 0.048 0.000 0.929 195 M CB 1.855 34.470 32.600 0.025 0.000 1.683 195 M HN 0.290 nan 8.290 nan 0.000 0.470 196 V N 3.886 123.616 119.914 -0.306 0.000 2.383 196 V HA 0.507 4.627 4.120 0.000 0.000 0.275 196 V C 0.277 176.206 176.094 -0.275 0.000 1.036 196 V CA -0.654 61.402 62.300 -0.408 0.000 0.889 196 V CB 1.030 32.506 31.823 -0.579 0.000 0.985 196 V HN 0.815 nan 8.190 nan 0.000 0.459 197 R N 2.306 122.655 120.500 -0.252 0.000 2.577 197 R HA 0.425 4.765 4.340 0.000 0.000 0.269 197 R C 0.538 176.727 176.300 -0.185 0.000 1.084 197 R CA -0.414 55.553 56.100 -0.222 0.000 1.163 197 R CB 0.579 30.727 30.300 -0.254 0.000 1.100 197 R HN 0.822 nan 8.270 nan 0.000 0.547 198 T N -1.268 113.195 114.554 -0.152 0.000 2.856 198 T HA 0.034 4.384 4.350 0.000 0.000 0.306 198 T C 1.264 175.896 174.700 -0.113 0.000 1.062 198 T CA -0.650 61.381 62.100 -0.115 0.000 1.083 198 T CB 0.740 69.556 68.868 -0.088 0.000 0.984 198 T HN 0.405 nan 8.240 nan 0.000 0.542 199 K N 1.824 122.169 120.400 -0.092 0.000 2.127 199 K HA -0.266 4.054 4.320 0.000 0.000 0.208 199 K C 1.946 178.495 176.600 -0.085 0.000 1.047 199 K CA 2.428 58.663 56.287 -0.087 0.000 0.927 199 K CB -0.904 31.555 32.500 -0.068 0.000 0.716 199 K HN 0.914 nan 8.250 nan 0.000 0.450 200 N N -0.580 118.074 118.700 -0.077 0.000 2.396 200 N HA -0.064 4.676 4.740 0.000 0.000 0.180 200 N C -0.132 175.326 175.510 -0.087 0.000 1.028 200 N CA 0.329 53.336 53.050 -0.072 0.000 0.893 200 N CB -0.055 38.397 38.487 -0.058 0.000 0.967 200 N HN -0.003 nan 8.380 nan 0.000 0.440 201 I N 2.468 122.971 120.570 -0.112 0.000 2.496 201 I HA -0.019 4.151 4.170 0.000 0.000 0.285 201 I C 1.737 177.772 176.117 -0.137 0.000 1.080 201 I CA -0.022 61.195 61.300 -0.139 0.000 1.404 201 I CB 0.680 38.566 38.000 -0.190 0.000 1.403 201 I HN 0.305 nan 8.210 nan 0.000 0.539 202 T N 1.734 116.212 114.554 -0.126 0.000 2.684 202 T HA -0.118 4.232 4.350 0.000 0.000 0.267 202 T C 0.954 175.570 174.700 -0.140 0.000 1.036 202 T CA 1.127 63.157 62.100 -0.117 0.000 1.148 202 T CB -0.777 68.031 68.868 -0.099 0.000 0.863 202 T HN 0.697 nan 8.240 nan 0.000 0.436 203 T N 0.630 115.081 114.554 -0.172 0.000 2.737 203 T HA 0.494 4.844 4.350 0.000 0.000 0.296 203 T C 1.267 175.839 174.700 -0.213 0.000 0.922 203 T CA -0.672 61.308 62.100 -0.199 0.000 1.079 203 T CB 1.359 70.087 68.868 -0.233 0.000 0.892 203 T HN 0.030 nan 8.240 nan 0.000 0.514 204 V N 3.354 123.148 119.914 -0.199 0.000 2.358 204 V HA 0.028 4.148 4.120 0.000 0.000 0.246 204 V C 1.034 176.981 176.094 -0.245 0.000 1.047 204 V CA 1.086 63.260 62.300 -0.211 0.000 1.035 204 V CB -0.632 31.075 31.823 -0.194 0.000 0.658 204 V HN 0.714 nan 8.190 nan 0.000 0.452 205 L N 0.226 121.308 121.223 -0.235 0.000 2.341 205 L HA 0.614 4.954 4.340 0.000 0.000 0.267 205 L C -0.552 176.188 176.870 -0.217 0.000 1.009 205 L CA -0.062 54.644 54.840 -0.224 0.000 0.819 205 L CB 1.638 43.587 42.059 -0.183 0.000 1.323 205 L HN 0.265 nan 8.230 nan 0.000 0.425 206 N N -0.246 118.355 118.700 -0.166 0.000 2.610 206 N HA 0.582 5.322 4.740 0.000 0.000 0.264 206 N C -0.978 174.491 175.510 -0.069 0.000 1.348 206 N CA -0.346 52.616 53.050 -0.147 0.000 0.819 206 N CB 3.045 41.459 38.487 -0.123 0.000 1.521 206 N HN 0.655 nan 8.380 nan 0.000 0.497 207 T N -2.572 111.916 114.554 -0.109 0.000 2.908 207 T HA 0.823 5.173 4.350 0.000 0.000 0.290 207 T C 0.019 174.663 174.700 -0.094 0.000 1.034 207 T CA -0.532 61.521 62.100 -0.079 0.000 1.010 207 T CB 2.235 71.024 68.868 -0.132 0.000 1.068 207 T HN 0.458 nan 8.240 nan 0.000 0.481 208 S N 0.220 115.940 115.700 0.033 0.000 3.047 208 S HA 0.795 5.265 4.470 0.000 0.000 0.308 208 S C -2.127 172.667 174.600 0.323 0.000 1.245 208 S CA -0.694 57.581 58.200 0.125 0.000 1.109 208 S CB 0.224 63.417 63.200 -0.013 0.000 1.417 208 S HN 1.333 nan 8.310 nan 0.000 0.555 209 F N 0.968 121.043 119.950 0.207 0.000 2.713 209 F HA 0.796 5.323 4.527 0.000 0.000 0.311 209 F C -1.190 174.759 175.800 0.248 0.000 1.141 209 F CA -1.253 56.889 58.000 0.237 0.000 0.939 209 F CB 0.792 39.951 39.000 0.265 0.000 1.325 209 F HN 0.623 nan 8.300 nan 0.000 0.453 210 I N 0.855 121.749 120.570 0.539 0.000 2.646 210 I HA 0.835 5.005 4.170 0.000 0.000 0.299 210 I C -1.659 174.983 176.117 0.874 0.000 1.036 210 I CA -1.227 60.372 61.300 0.498 0.000 1.074 210 I CB 2.234 40.447 38.000 0.355 0.000 1.258 210 I HN 0.842 nan 8.210 nan 0.000 0.430 211 Y N 2.177 122.868 120.300 0.652 0.000 2.576 211 Y HA 0.874 5.424 4.550 0.000 0.000 0.346 211 Y C -0.566 175.406 175.900 0.119 0.000 1.018 211 Y CA -1.173 57.227 58.100 0.500 0.000 1.050 211 Y CB 1.584 40.354 38.460 0.518 0.000 1.280 211 Y HN 0.780 nan 8.280 nan 0.000 0.474 212 S N -0.271 115.346 115.700 -0.140 0.000 2.565 212 S HA 0.490 4.960 4.470 0.000 0.000 0.269 212 S C -0.458 173.984 174.600 -0.264 0.000 1.153 212 S CA -0.147 57.726 58.200 -0.545 0.000 0.835 212 S CB 1.639 63.816 63.200 -1.705 0.000 1.122 212 S HN 0.850 nan 8.310 nan 0.000 0.462 213 T N 1.405 115.837 114.554 -0.204 0.000 3.033 213 T HA 0.074 4.424 4.350 0.000 0.000 0.248 213 T C 0.856 175.478 174.700 -0.130 0.000 1.040 213 T CA 1.124 63.161 62.100 -0.105 0.000 1.133 213 T CB -0.254 68.585 68.868 -0.048 0.000 0.895 213 T HN 0.786 nan 8.240 nan 0.000 0.465 214 D N -0.012 120.281 120.400 -0.178 0.000 2.417 214 D HA 0.276 4.916 4.640 0.000 0.000 0.207 214 D C 1.522 177.751 176.300 -0.118 0.000 1.075 214 D CA 0.727 54.656 54.000 -0.118 0.000 0.851 214 D CB -0.362 40.391 40.800 -0.077 0.000 0.976 214 D HN 0.398 nan 8.370 nan 0.000 0.505 215 G N 0.454 109.081 108.800 -0.288 0.000 2.176 215 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 215 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 215 G C 0.842 175.843 174.900 0.168 0.000 0.979 215 G CA 0.531 45.583 45.100 -0.080 0.000 0.641 215 G HN 0.435 nan 8.290 nan 0.000 0.530 216 I N -0.125 120.423 120.570 -0.038 0.000 3.366 216 I HA 0.165 4.335 4.170 0.000 0.000 0.267 216 I C 0.897 177.070 176.117 0.093 0.000 1.149 216 I CA 0.889 62.257 61.300 0.112 0.000 1.436 216 I CB 0.381 38.409 38.000 0.047 0.000 1.379 216 I HN 0.077 nan 8.210 nan 0.000 0.460 217 T N 1.920 116.407 114.554 -0.113 0.000 2.733 217 T HA 0.270 4.620 4.350 0.000 0.000 0.294 217 T C -1.202 173.346 174.700 -0.254 0.000 0.956 217 T CA -0.145 61.915 62.100 -0.066 0.000 0.987 217 T CB 0.307 69.139 68.868 -0.059 0.000 0.920 217 T HN 0.020 nan 8.240 nan 0.000 0.470 218 W N 1.538 122.823 121.300 -0.025 0.000 2.647 218 W HA 0.654 5.314 4.660 -0.000 0.000 0.353 218 W C 0.266 176.677 176.519 -0.181 0.000 1.080 218 W CA -0.596 56.705 57.345 -0.073 0.000 1.208 218 W CB 1.359 30.819 29.460 -0.001 0.000 1.396 218 W HN 0.437 nan 8.180 nan 0.000 0.573 219 S N 1.369 116.959 115.700 -0.184 0.000 2.599 219 S HA 0.695 5.165 4.470 0.000 0.000 0.287 219 S C -1.360 173.053 174.600 -0.311 0.000 1.105 219 S CA -0.842 57.136 58.200 -0.371 0.000 0.899 219 S CB 1.411 64.158 63.200 -0.756 0.000 1.100 219 S HN 0.344 nan 8.310 nan 0.000 0.482 220 L N 2.998 124.121 121.223 -0.167 0.000 2.362 220 L HA 0.537 4.877 4.340 0.000 0.000 0.275 220 L C -2.123 174.665 176.870 -0.138 0.000 0.998 220 L CA -2.063 52.694 54.840 -0.138 0.000 0.820 220 L CB 2.208 44.208 42.059 -0.099 0.000 1.270 220 L HN 0.463 nan 8.230 nan 0.000 0.415 221 P HA 0.127 nan 4.420 nan 0.000 0.274 221 P C 0.246 177.389 177.300 -0.261 0.000 1.256 221 P CA -0.448 62.506 63.100 -0.244 0.000 0.795 221 P CB 0.907 32.290 31.700 -0.529 0.000 1.038 222 S N -0.953 114.634 115.700 -0.189 0.000 2.436 222 S HA 0.068 4.538 4.470 0.000 0.000 0.228 222 S C 1.305 175.720 174.600 -0.308 0.000 1.014 222 S CA 0.435 58.518 58.200 -0.195 0.000 0.950 222 S CB -0.967 62.186 63.200 -0.078 0.000 0.784 222 S HN 0.710 nan 8.310 nan 0.000 0.504 223 G N -0.224 108.425 108.800 -0.250 0.000 2.522 223 G HA2 0.594 4.554 3.960 0.000 0.000 0.304 223 G HA3 0.594 4.554 3.960 0.000 0.000 0.304 223 G C -1.307 173.400 174.900 -0.322 0.000 1.210 223 G CA -0.831 44.171 45.100 -0.163 0.000 0.960 223 G HN 0.335 nan 8.290 nan 0.000 0.497 224 Y N -1.833 118.540 120.300 0.122 0.000 2.512 224 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 224 Y C 0.179 176.014 175.900 -0.108 0.000 0.990 224 Y CA -0.918 57.187 58.100 0.008 0.000 1.033 224 Y CB 1.959 40.378 38.460 -0.069 0.000 1.259 224 Y HN 0.642 nan 8.280 nan 0.000 0.461 225 C N 3.108 122.232 119.300 -0.293 0.000 2.366 225 C HA 0.455 4.915 4.460 0.000 0.000 0.345 225 C C -0.065 174.627 174.990 -0.496 0.000 1.209 225 C CA -0.554 58.018 59.018 -0.744 0.000 2.050 225 C CB 0.119 26.924 27.740 -1.558 0.000 2.359 225 C HN 0.803 nan 8.230 nan 0.000 0.527 226 E N 2.326 122.175 120.200 -0.585 0.000 2.467 226 E HA 0.060 4.410 4.350 0.000 0.000 0.264 226 E C 0.967 177.236 176.600 -0.551 0.000 1.020 226 E CA 0.845 56.885 56.400 -0.600 0.000 0.945 226 E CB 0.540 29.770 29.700 -0.783 0.000 0.942 226 E HN 0.956 nan 8.360 nan 0.000 0.449 227 G N 2.231 110.710 108.800 -0.535 0.000 2.395 227 G HA2 -0.056 3.904 3.960 0.000 0.000 0.214 227 G HA3 -0.056 3.904 3.960 0.000 0.000 0.214 227 G C 0.326 175.147 174.900 -0.131 0.000 1.177 227 G CA 0.426 45.347 45.100 -0.297 0.000 0.794 227 G HN 0.530 nan 8.290 nan 0.000 0.532 228 F N -0.456 119.459 119.950 -0.059 0.000 2.512 228 F HA -0.291 4.236 4.527 0.000 0.000 0.290 228 F C 2.114 177.917 175.800 0.004 0.000 1.459 228 F CA 1.173 59.164 58.000 -0.015 0.000 1.366 228 F CB -1.433 37.572 39.000 0.009 0.000 3.242 228 F HN 0.198 nan 8.300 nan 0.000 0.190 229 G N -0.363 108.599 108.800 0.270 0.000 3.181 229 G HA2 0.369 4.329 3.960 0.000 0.000 0.219 229 G HA3 0.369 4.329 3.960 0.000 0.000 0.219 229 G C 0.881 175.883 174.900 0.170 0.000 1.182 229 G CA 1.521 46.728 45.100 0.180 0.000 0.791 229 G HN 1.688 nan 8.290 nan 0.000 0.537 230 S N -0.725 115.070 115.700 0.158 0.000 2.218 230 S HA -0.340 4.130 4.470 0.000 0.000 0.215 230 S C 0.499 175.197 174.600 0.163 0.000 1.225 230 S CA 1.909 60.196 58.200 0.144 0.000 1.780 230 S CB -1.464 61.822 63.200 0.142 0.000 2.434 230 S HN 0.570 nan 8.310 nan 0.000 0.619 231 E N 4.216 124.519 120.200 0.172 0.000 2.415 231 E HA 0.447 4.797 4.350 0.000 0.000 0.263 231 E C 0.516 177.188 176.600 0.120 0.000 0.995 231 E CA 0.564 57.052 56.400 0.147 0.000 0.915 231 E CB 0.165 29.933 29.700 0.113 0.000 0.951 231 E HN 0.737 nan 8.360 nan 0.000 0.449 232 N N 2.010 120.784 118.700 0.124 0.000 2.961 232 N HA 0.207 4.947 4.740 0.000 0.000 0.245 232 N C -1.456 174.137 175.510 0.139 0.000 1.404 232 N CA -0.746 52.376 53.050 0.120 0.000 0.880 232 N CB 1.269 39.821 38.487 0.108 0.000 1.461 232 N HN 0.382 nan 8.380 nan 0.000 0.510 233 N N -0.401 118.381 118.700 0.137 0.000 2.312 233 N HA 0.606 5.346 4.740 0.000 0.000 0.296 233 N C -1.044 174.545 175.510 0.132 0.000 1.193 233 N CA -0.689 52.449 53.050 0.146 0.000 0.773 233 N CB 2.527 41.102 38.487 0.147 0.000 1.435 233 N HN 0.381 nan 8.380 nan 0.000 0.484 234 I N 2.058 122.705 120.570 0.128 0.000 2.569 234 I HA 0.507 4.677 4.170 0.000 0.000 0.296 234 I C -0.568 175.585 176.117 0.060 0.000 1.028 234 I CA -0.846 60.514 61.300 0.101 0.000 1.082 234 I CB 1.900 39.962 38.000 0.103 0.000 1.264 234 I HN 0.435 nan 8.210 nan 0.000 0.429 235 I N 1.182 121.765 120.570 0.022 0.000 2.785 235 I HA 0.595 4.765 4.170 0.000 0.000 0.302 235 I C -0.744 175.371 176.117 -0.002 0.000 1.069 235 I CA -0.697 60.609 61.300 0.010 0.000 1.045 235 I CB 2.137 40.127 38.000 -0.016 0.000 1.236 235 I HN 0.545 nan 8.210 nan 0.000 0.429 236 E N 3.656 123.872 120.200 0.026 0.000 2.174 236 E HA 0.379 4.729 4.350 0.000 0.000 0.282 236 E C -2.017 174.662 176.600 0.132 0.000 0.992 236 E CA -0.629 55.793 56.400 0.037 0.000 0.803 236 E CB 1.397 31.110 29.700 0.021 0.000 1.090 236 E HN 0.576 nan 8.360 nan 0.000 0.396 237 F N 7.261 127.154 119.950 -0.096 0.000 2.610 237 F HA 0.357 4.884 4.527 -0.000 0.000 0.355 237 F C -0.017 175.753 175.800 -0.050 0.000 1.140 237 F CA -0.658 57.294 58.000 -0.079 0.000 1.037 237 F CB -0.167 38.748 39.000 -0.143 0.000 1.287 237 F HN 0.691 nan 8.300 nan 0.000 0.457 238 N N 2.581 121.150 118.700 -0.219 0.000 1.347 238 N HA -0.280 4.460 4.740 0.000 0.000 0.148 238 N C 0.220 175.642 175.510 -0.146 0.000 0.780 238 N CA 1.805 54.704 53.050 -0.252 0.000 1.015 238 N CB -1.120 37.107 38.487 -0.434 0.000 1.262 238 N HN 0.640 nan 8.380 nan 0.000 0.496 239 A N 0.402 123.135 122.820 -0.146 0.000 3.012 239 A HA 0.587 4.907 4.320 0.000 0.000 0.295 239 A C -0.260 177.270 177.584 -0.089 0.000 1.338 239 A CA 0.241 52.213 52.037 -0.108 0.000 0.981 239 A CB 0.067 19.009 19.000 -0.097 0.000 1.091 239 A HN 0.342 nan 8.150 nan 0.000 0.602 240 S N -0.692 114.960 115.700 -0.079 0.000 2.588 240 S HA 0.695 5.165 4.470 0.000 0.000 0.275 240 S C -0.975 173.585 174.600 -0.065 0.000 1.130 240 S CA -0.500 57.661 58.200 -0.066 0.000 0.855 240 S CB 1.512 64.687 63.200 -0.042 0.000 1.116 240 S HN 0.358 nan 8.310 nan 0.000 0.472 241 L N 2.172 123.334 121.223 -0.103 0.000 2.333 241 L HA 0.694 5.034 4.340 0.000 0.000 0.280 241 L C -1.214 175.629 176.870 -0.046 0.000 1.004 241 L CA -0.778 54.001 54.840 -0.102 0.000 0.820 241 L CB 1.697 43.628 42.059 -0.214 0.000 1.247 241 L HN 0.334 nan 8.230 nan 0.000 0.416 242 V N 2.665 122.556 119.914 -0.040 0.000 2.540 242 V HA 0.387 4.507 4.120 0.000 0.000 0.302 242 V C -0.416 175.718 176.094 0.067 0.000 1.035 242 V CA -0.839 61.419 62.300 -0.071 0.000 0.873 242 V CB 1.998 33.498 31.823 -0.538 0.000 0.992 242 V HN 0.882 nan 8.190 nan 0.000 0.428 243 N N 2.857 121.685 118.700 0.213 0.000 2.483 243 N HA 0.428 5.168 4.740 0.000 0.000 0.285 243 N C -0.879 174.685 175.510 0.089 0.000 1.210 243 N CA -0.931 52.213 53.050 0.157 0.000 0.931 243 N CB 1.328 39.905 38.487 0.150 0.000 1.220 243 N HN 0.658 nan 8.380 nan 0.000 0.542 244 N N -0.374 118.368 118.700 0.070 0.000 2.549 244 N HA 0.431 5.171 4.740 0.000 0.000 0.281 244 N C -1.660 173.884 175.510 0.057 0.000 1.084 244 N CA -0.533 52.532 53.050 0.023 0.000 0.862 244 N CB 0.801 39.284 38.487 -0.007 0.000 1.333 244 N HN 0.550 nan 8.380 nan 0.000 0.523 245 I N 1.512 122.108 120.570 0.045 0.000 2.460 245 I HA 0.391 4.561 4.170 0.000 0.000 0.298 245 I C 0.682 176.824 176.117 0.042 0.000 0.989 245 I CA -1.048 60.293 61.300 0.069 0.000 1.173 245 I CB 1.589 39.663 38.000 0.123 0.000 1.338 245 I HN 0.410 nan 8.210 nan 0.000 0.456 246 R N 3.937 124.484 120.500 0.079 0.000 2.643 246 R HA 0.228 4.568 4.340 0.000 0.000 0.270 246 R C -0.843 175.508 176.300 0.084 0.000 1.061 246 R CA 0.140 56.284 56.100 0.074 0.000 1.107 246 R CB 0.514 30.868 30.300 0.090 0.000 0.999 246 R HN 0.789 nan 8.270 nan 0.000 0.460 247 N N 0.617 119.349 118.700 0.054 0.000 2.555 247 N HA 0.099 4.839 4.740 0.000 0.000 0.265 247 N C -1.937 173.597 175.510 0.040 0.000 1.135 247 N CA -0.445 52.640 53.050 0.058 0.000 0.925 247 N CB 2.304 40.754 38.487 -0.062 0.000 1.662 247 N HN 0.518 nan 8.380 nan 0.000 0.489 248 S N 1.488 117.222 115.700 0.056 0.000 2.481 248 S HA 0.532 5.002 4.470 0.000 0.000 0.282 248 S C 0.947 175.538 174.600 -0.014 0.000 1.243 248 S CA 0.830 59.040 58.200 0.017 0.000 1.078 248 S CB -0.334 62.873 63.200 0.012 0.000 0.916 248 S HN 0.981 nan 8.310 nan 0.000 0.495 249 G N 3.214 111.995 108.800 -0.033 0.000 2.709 249 G HA2 -0.185 3.775 3.960 0.000 0.000 0.228 249 G HA3 -0.185 3.775 3.960 0.000 0.000 0.228 249 G C -0.699 174.169 174.900 -0.053 0.000 1.215 249 G CA -0.767 44.306 45.100 -0.044 0.000 1.003 249 G HN 0.653 nan 8.290 nan 0.000 0.584 250 L N 1.925 123.106 121.223 -0.070 0.000 2.349 250 L HA 0.452 4.792 4.340 0.000 0.000 0.275 250 L C 1.484 178.275 176.870 -0.133 0.000 1.115 250 L CA -0.687 54.094 54.840 -0.098 0.000 0.820 250 L CB 0.759 42.757 42.059 -0.101 0.000 1.135 250 L HN 0.436 nan 8.230 nan 0.000 0.445 251 R N 2.663 123.080 120.500 -0.139 0.000 2.694 251 R HA 0.272 4.612 4.340 0.000 0.000 0.268 251 R C -0.418 175.750 176.300 -0.220 0.000 1.061 251 R CA -0.543 55.461 56.100 -0.159 0.000 1.133 251 R CB 0.500 30.702 30.300 -0.162 0.000 1.020 251 R HN 0.455 nan 8.270 nan 0.000 0.475 252 R N 0.310 120.660 120.500 -0.250 0.000 2.732 252 R HA 0.399 4.739 4.340 0.000 0.000 0.278 252 R C -0.536 175.706 176.300 -0.096 0.000 0.976 252 R CA -0.729 55.206 56.100 -0.275 0.000 0.963 252 R CB 1.990 31.939 30.300 -0.584 0.000 1.150 252 R HN 0.560 nan 8.270 nan 0.000 0.478 253 S N 1.713 117.351 115.700 -0.103 0.000 2.614 253 S HA 0.726 5.196 4.470 0.000 0.000 0.275 253 S C -1.595 172.977 174.600 -0.047 0.000 1.161 253 S CA -0.542 57.668 58.200 0.017 0.000 0.969 253 S CB 0.437 63.635 63.200 -0.002 0.000 1.059 253 S HN 0.339 nan 8.310 nan 0.000 0.482 254 F N 2.074 122.126 119.950 0.171 0.000 2.611 254 F HA 0.642 5.169 4.527 0.000 0.000 0.324 254 F C 0.143 176.189 175.800 0.410 0.000 1.061 254 F CA -0.664 57.525 58.000 0.315 0.000 0.954 254 F CB 1.976 41.169 39.000 0.323 0.000 1.301 254 F HN 0.694 nan 8.300 nan 0.000 0.482 255 E N -0.407 120.150 120.200 0.595 0.000 2.343 255 E HA 0.722 5.072 4.350 0.000 0.000 0.270 255 E C -1.857 174.820 176.600 0.129 0.000 0.895 255 E CA -0.922 55.656 56.400 0.296 0.000 0.767 255 E CB 2.263 32.008 29.700 0.074 0.000 1.248 255 E HN 0.487 nan 8.360 nan 0.000 0.440 256 T N 2.064 116.460 114.554 -0.264 0.000 2.807 256 T HA 0.355 4.705 4.350 0.000 0.000 0.279 256 T C 0.182 174.757 174.700 -0.209 0.000 0.993 256 T CA -0.950 60.864 62.100 -0.478 0.000 0.970 256 T CB 1.567 69.891 68.868 -0.906 0.000 0.950 256 T HN 0.499 nan 8.240 nan 0.000 0.441 257 K N 0.824 121.151 120.400 -0.122 0.000 2.355 257 K HA 0.091 4.411 4.320 0.000 0.000 0.198 257 K C 0.090 176.662 176.600 -0.046 0.000 1.039 257 K CA 0.099 56.350 56.287 -0.060 0.000 1.075 257 K CB 0.402 32.889 32.500 -0.021 0.000 0.870 257 K HN 0.591 nan 8.250 nan 0.000 0.540 258 D N -0.497 119.868 120.400 -0.057 0.000 2.696 258 D HA 0.013 4.653 4.640 0.000 0.000 0.269 258 D C -0.216 176.131 176.300 0.078 0.000 1.319 258 D CA -0.918 53.080 54.000 -0.004 0.000 0.826 258 D CB -0.448 40.343 40.800 -0.015 0.000 1.086 258 D HN -0.051 nan 8.370 nan 0.000 0.481 259 F N 1.844 121.712 119.950 -0.136 0.000 2.797 259 F HA -0.034 4.493 4.527 0.000 0.000 0.273 259 F C 1.452 177.279 175.800 0.045 0.000 1.020 259 F CA 1.084 59.053 58.000 -0.051 0.000 0.961 259 F CB -1.167 37.786 39.000 -0.077 0.000 1.020 259 F HN 0.539 nan 8.300 nan 0.000 0.840 260 G N 1.043 109.747 108.800 -0.160 0.000 2.179 260 G HA2 -0.434 3.526 3.960 0.000 0.000 0.260 260 G HA3 -0.434 3.526 3.960 0.000 0.000 0.260 260 G C 1.135 175.917 174.900 -0.197 0.000 0.977 260 G CA 0.660 45.614 45.100 -0.244 0.000 0.641 260 G HN 0.588 nan 8.290 nan 0.000 0.533 261 K N 0.340 120.648 120.400 -0.153 0.000 2.044 261 K HA 0.235 4.555 4.320 0.000 0.000 0.204 261 K C 1.589 178.176 176.600 -0.021 0.000 1.049 261 K CA 1.699 57.945 56.287 -0.068 0.000 0.945 261 K CB -0.050 32.433 32.500 -0.028 0.000 0.724 261 K HN 0.771 nan 8.250 nan 0.000 0.440 262 T N -2.803 111.703 114.554 -0.079 0.000 2.906 262 T HA 0.621 4.971 4.350 0.000 0.000 0.295 262 T C -1.378 173.300 174.700 -0.036 0.000 1.061 262 T CA -0.970 61.155 62.100 0.042 0.000 1.000 262 T CB 1.255 70.161 68.868 0.063 0.000 1.103 262 T HN 0.109 nan 8.240 nan 0.000 0.486 263 W N 1.105 122.482 121.300 0.128 0.000 2.915 263 W HA 0.625 5.285 4.660 -0.000 0.000 0.337 263 W C -0.200 176.509 176.519 0.316 0.000 1.102 263 W CA -0.519 56.951 57.345 0.209 0.000 1.224 263 W CB 2.366 31.922 29.460 0.160 0.000 1.416 263 W HN 1.056 nan 8.180 nan 0.000 0.503 264 T N -1.351 113.569 114.554 0.611 0.000 2.906 264 T HA 0.465 4.815 4.350 0.000 0.000 0.295 264 T C -0.357 174.572 174.700 0.382 0.000 1.061 264 T CA -1.136 61.251 62.100 0.477 0.000 1.000 264 T CB 1.832 70.856 68.868 0.260 0.000 1.103 264 T HN 0.392 nan 8.240 nan 0.000 0.486 265 E N 1.399 121.600 120.200 0.002 0.000 2.413 265 E HA 0.118 4.468 4.350 0.000 0.000 0.263 265 E C -1.187 175.365 176.600 -0.079 0.000 1.015 265 E CA -0.521 55.582 56.400 -0.495 0.000 0.916 265 E CB 0.434 29.777 29.700 -0.595 0.000 0.947 265 E HN 0.606 nan 8.360 nan 0.000 0.440 266 F N 4.895 124.694 119.950 -0.251 0.000 2.303 266 F HA 0.244 4.771 4.527 -0.000 0.000 0.368 266 F C -1.719 173.986 175.800 -0.159 0.000 1.105 266 F CA -3.004 54.925 58.000 -0.119 0.000 1.153 266 F CB 1.015 39.975 39.000 -0.066 0.000 1.362 266 F HN 0.235 nan 8.300 nan 0.000 0.511 267 P HA -0.170 nan 4.420 nan 0.000 0.216 267 P C -1.392 175.640 177.300 -0.448 0.000 1.154 267 P CA 1.744 64.625 63.100 -0.365 0.000 0.865 267 P CB -0.861 30.681 31.700 -0.265 0.000 0.789 268 P HA -0.042 nan 4.420 nan 0.000 0.219 268 P C 1.717 178.826 177.300 -0.318 0.000 1.146 268 P CA 1.710 64.483 63.100 -0.544 0.000 0.808 268 P CB -0.317 30.913 31.700 -0.783 0.000 0.779 269 M N -3.031 116.391 119.600 -0.297 0.000 2.279 269 M HA 0.122 4.602 4.480 0.000 0.000 0.299 269 M C 0.015 176.186 176.300 -0.214 0.000 0.970 269 M CA -0.204 54.929 55.300 -0.279 0.000 1.065 269 M CB 0.375 32.788 32.600 -0.312 0.000 1.669 269 M HN -0.232 nan 8.290 nan 0.000 0.582 270 D N 2.330 122.618 120.400 -0.187 0.000 2.417 270 D HA 0.066 4.706 4.640 0.000 0.000 0.250 270 D C 0.019 176.212 176.300 -0.179 0.000 1.166 270 D CA 0.997 54.875 54.000 -0.204 0.000 0.881 270 D CB 0.481 41.130 40.800 -0.253 0.000 1.164 270 D HN 0.107 nan 8.370 nan 0.000 0.467 271 K N 2.035 122.328 120.400 -0.179 0.000 3.088 271 K HA -0.210 4.110 4.320 0.000 0.000 0.273 271 K C 0.604 177.135 176.600 -0.116 0.000 1.111 271 K CA 0.406 56.606 56.287 -0.145 0.000 0.803 271 K CB -0.536 31.888 32.500 -0.127 0.000 1.226 271 K HN 0.406 nan 8.250 nan 0.000 0.485 272 K N 0.137 120.469 120.400 -0.114 0.000 2.211 272 K HA 0.098 4.418 4.320 0.000 0.000 0.201 272 K C 0.858 177.386 176.600 -0.120 0.000 1.052 272 K CA 0.687 56.932 56.287 -0.071 0.000 0.973 272 K CB 0.566 33.083 32.500 0.029 0.000 0.766 272 K HN 0.075 nan 8.250 nan 0.000 0.466 273 V N 2.312 122.117 119.914 -0.181 0.000 2.555 273 V HA 0.171 4.291 4.120 0.000 0.000 0.302 273 V C -0.804 175.190 176.094 -0.165 0.000 1.038 273 V CA -1.195 60.939 62.300 -0.277 0.000 0.887 273 V CB 2.029 33.568 31.823 -0.474 0.000 0.991 273 V HN 0.046 nan 8.190 nan 0.000 0.434 274 D N 2.974 123.303 120.400 -0.118 0.000 2.280 274 D HA 0.319 4.959 4.640 0.000 0.000 0.236 274 D C 0.442 176.723 176.300 -0.031 0.000 1.082 274 D CA -0.102 53.859 54.000 -0.065 0.000 0.834 274 D CB 1.183 41.955 40.800 -0.046 0.000 1.100 274 D HN 0.570 nan 8.370 nan 0.000 0.486 275 N N 2.740 121.428 118.700 -0.020 0.000 2.236 275 N HA 0.128 4.868 4.740 0.000 0.000 0.196 275 N C 0.050 175.559 175.510 -0.001 0.000 1.114 275 N CA -0.390 52.667 53.050 0.012 0.000 0.859 275 N CB 0.375 38.883 38.487 0.035 0.000 0.982 275 N HN 0.286 nan 8.380 nan 0.000 0.493 276 R N 0.162 120.646 120.500 -0.027 0.000 3.888 276 R HA -0.197 4.143 4.340 0.000 0.000 0.463 276 R C -0.543 175.700 176.300 -0.095 0.000 0.241 276 R CA 0.209 56.275 56.100 -0.056 0.000 1.458 276 R CB -1.088 29.183 30.300 -0.050 0.000 1.053 276 R HN 0.214 nan 8.270 nan 0.000 0.540 277 N N 1.863 120.459 118.700 -0.174 0.000 2.217 277 N HA -0.101 4.639 4.740 0.000 0.000 0.268 277 N C 0.553 175.822 175.510 -0.402 0.000 1.290 277 N CA 1.939 54.764 53.050 -0.376 0.000 0.831 277 N CB -0.087 38.081 38.487 -0.531 0.000 1.057 277 N HN 0.643 nan 8.380 nan 0.000 0.481 278 H N -0.567 118.429 119.070 -0.123 0.000 4.820 278 H HA -0.242 4.314 4.556 0.000 0.000 0.092 278 H C 1.080 176.405 175.328 -0.004 0.000 0.591 278 H CA 1.659 57.638 56.048 -0.115 0.000 1.165 278 H CB -1.419 28.125 29.762 -0.363 0.000 0.547 278 H HN 0.981 nan 8.280 nan 0.000 0.670 279 G N -0.536 108.319 108.800 0.092 0.000 2.795 279 G HA2 0.149 4.109 3.960 0.000 0.000 0.664 279 G HA3 0.149 4.109 3.960 0.000 0.000 0.664 279 G C -0.495 174.495 174.900 0.150 0.000 1.381 279 G CA 0.112 45.271 45.100 0.098 0.000 0.853 279 G HN 1.129 nan 8.290 nan 0.000 0.545 280 V N -2.255 117.727 119.914 0.114 0.000 3.216 280 V HA 0.783 4.903 4.120 0.000 0.000 0.302 280 V C 0.153 176.211 176.094 -0.060 0.000 1.286 280 V CA -0.658 61.699 62.300 0.094 0.000 1.048 280 V CB 1.614 33.496 31.823 0.098 0.000 1.081 280 V HN 1.290 nan 8.190 nan 0.000 0.442 281 Q N 0.891 120.452 119.800 -0.398 0.000 2.373 281 Q HA 0.582 4.922 4.340 0.000 0.000 0.255 281 Q C -0.208 175.652 176.000 -0.234 0.000 0.980 281 Q CA 0.580 56.108 55.803 -0.458 0.000 0.882 281 Q CB 1.442 29.503 28.738 -1.129 0.000 1.249 281 Q HN 1.242 nan 8.270 nan 0.000 0.438 282 G N 1.112 109.879 108.800 -0.056 0.000 2.659 282 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 282 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 282 G C -1.616 173.309 174.900 0.042 0.000 1.369 282 G CA -0.479 44.626 45.100 0.008 0.000 0.937 282 G HN 0.514 nan 8.290 nan 0.000 0.485 283 S N -0.335 115.346 115.700 -0.032 0.000 2.451 283 S HA 0.777 5.247 4.470 0.000 0.000 0.301 283 S C -0.357 174.323 174.600 0.134 0.000 1.116 283 S CA -0.383 57.859 58.200 0.070 0.000 1.093 283 S CB 1.026 64.273 63.200 0.078 0.000 1.017 283 S HN 0.618 nan 8.310 nan 0.000 0.482 284 T N 5.884 120.565 114.554 0.211 0.000 2.937 284 T HA 0.566 4.916 4.350 0.000 0.000 0.297 284 T C -0.411 174.385 174.700 0.161 0.000 0.991 284 T CA -0.535 61.715 62.100 0.250 0.000 0.990 284 T CB 0.566 69.587 68.868 0.254 0.000 0.991 284 T HN 0.735 nan 8.240 nan 0.000 0.440 285 I N -0.307 120.349 120.570 0.144 0.000 3.174 285 I HA 0.876 5.046 4.170 0.000 0.000 0.313 285 I C -0.323 175.838 176.117 0.074 0.000 1.155 285 I CA -1.243 60.124 61.300 0.112 0.000 0.977 285 I CB 2.511 40.590 38.000 0.132 0.000 1.248 285 I HN 0.567 nan 8.210 nan 0.000 0.453 286 T N 0.637 115.221 114.554 0.050 0.000 2.925 286 T HA 0.774 5.124 4.350 0.000 0.000 0.285 286 T C -0.503 174.150 174.700 -0.078 0.000 1.021 286 T CA -0.611 61.493 62.100 0.006 0.000 1.042 286 T CB 1.852 70.737 68.868 0.029 0.000 1.037 286 T HN 0.541 nan 8.240 nan 0.000 0.481 287 I N 2.467 122.941 120.570 -0.159 0.000 2.499 287 I HA 0.374 4.544 4.170 0.000 0.000 0.288 287 I C -2.675 173.324 176.117 -0.197 0.000 1.048 287 I CA -2.869 58.175 61.300 -0.427 0.000 1.062 287 I CB 2.833 40.510 38.000 -0.538 0.000 1.238 287 I HN 0.418 nan 8.210 nan 0.000 0.426 288 P HA 0.207 nan 4.420 nan 0.000 0.275 288 P C -1.049 176.257 177.300 0.010 0.000 1.227 288 P CA -0.319 62.783 63.100 0.004 0.000 0.781 288 P CB 0.784 32.522 31.700 0.063 0.000 0.906 289 S N 1.996 117.727 115.700 0.053 0.000 2.620 289 S HA 0.588 5.058 4.470 0.000 0.000 0.244 289 S C 0.461 175.094 174.600 0.054 0.000 1.192 289 S CA 0.039 58.270 58.200 0.052 0.000 1.148 289 S CB 0.808 64.047 63.200 0.065 0.000 1.106 289 S HN 0.911 nan 8.310 nan 0.000 0.474 290 G N 4.100 112.927 108.800 0.046 0.000 2.561 290 G HA2 -0.341 3.619 3.960 0.000 0.000 0.289 290 G HA3 -0.341 3.619 3.960 0.000 0.000 0.289 290 G C 0.350 175.275 174.900 0.042 0.000 1.169 290 G CA 0.452 45.573 45.100 0.035 0.000 0.980 290 G HN 0.849 nan 8.290 nan 0.000 0.550 291 N N 1.429 120.149 118.700 0.033 0.000 2.279 291 N HA 0.178 4.918 4.740 0.000 0.000 0.226 291 N C 0.398 175.951 175.510 0.072 0.000 1.126 291 N CA 0.546 53.621 53.050 0.042 0.000 0.846 291 N CB 0.286 38.785 38.487 0.021 0.000 1.050 291 N HN 0.757 nan 8.380 nan 0.000 0.502 292 K N -0.185 120.272 120.400 0.095 0.000 2.313 292 K HA 0.517 4.837 4.320 0.000 0.000 0.235 292 K C -0.821 175.929 176.600 0.250 0.000 1.035 292 K CA -0.899 55.507 56.287 0.199 0.000 0.868 292 K CB 1.602 34.164 32.500 0.103 0.000 1.232 292 K HN -0.094 nan 8.250 nan 0.000 0.459 293 L N 1.247 122.709 121.223 0.397 0.000 2.354 293 L HA 0.597 4.937 4.340 0.000 0.000 0.264 293 L C -0.779 176.212 176.870 0.202 0.000 1.008 293 L CA -0.906 54.084 54.840 0.250 0.000 0.819 293 L CB 1.853 44.068 42.059 0.260 0.000 1.339 293 L HN 0.370 nan 8.230 nan 0.000 0.420 294 V N 0.620 120.589 119.914 0.091 0.000 2.841 294 V HA 0.766 4.886 4.120 0.000 0.000 0.310 294 V C -0.153 175.963 176.094 0.035 0.000 1.090 294 V CA -0.901 61.448 62.300 0.082 0.000 0.930 294 V CB 1.979 33.872 31.823 0.116 0.000 1.014 294 V HN 0.885 nan 8.190 nan 0.000 0.425 295 A N 2.868 125.727 122.820 0.065 0.000 2.276 295 A HA 0.905 5.226 4.320 0.000 0.000 0.316 295 A C 0.121 177.814 177.584 0.182 0.000 1.229 295 A CA -0.138 51.956 52.037 0.095 0.000 0.851 295 A CB 0.955 19.998 19.000 0.072 0.000 1.165 295 A HN 1.421 nan 8.150 nan 0.000 0.513 296 A N 2.456 125.367 122.820 0.152 0.000 2.312 296 A HA 0.712 5.032 4.320 0.000 0.000 0.326 296 A C -0.353 177.395 177.584 0.274 0.000 1.172 296 A CA -0.406 51.730 52.037 0.165 0.000 0.821 296 A CB 0.532 19.584 19.000 0.087 0.000 1.166 296 A HN 1.032 nan 8.150 nan 0.000 0.493 297 H N 1.363 120.554 119.070 0.201 0.000 2.894 297 H HA 0.619 5.175 4.556 -0.000 0.000 0.367 297 H C -1.368 174.131 175.328 0.286 0.000 1.144 297 H CA 0.025 56.219 56.048 0.242 0.000 1.180 297 H CB 2.152 32.105 29.762 0.318 0.000 1.758 297 H HN 0.772 nan 8.280 nan 0.000 0.541 298 S N 3.043 118.463 115.700 -0.467 0.000 2.557 298 S HA 0.706 5.176 4.470 0.000 0.000 0.291 298 S C -0.851 173.533 174.600 -0.359 0.000 1.116 298 S CA -0.453 57.655 58.200 -0.153 0.000 0.992 298 S CB 1.934 65.252 63.200 0.197 0.000 1.028 298 S HN 0.830 nan 8.310 nan 0.000 0.484 299 S N 1.087 116.754 115.700 -0.054 0.000 2.615 299 S HA 0.816 5.286 4.470 0.000 0.000 0.268 299 S C -0.744 173.915 174.600 0.098 0.000 1.146 299 S CA -0.824 57.400 58.200 0.040 0.000 0.818 299 S CB 0.687 63.981 63.200 0.156 0.000 1.111 299 S HN 1.775 nan 8.310 nan 0.000 0.465 300 A N 0.554 123.427 122.820 0.088 0.000 2.331 300 A HA 0.526 4.846 4.320 0.000 0.000 0.283 300 A C 0.937 178.570 177.584 0.082 0.000 1.142 300 A CA -0.598 51.480 52.037 0.068 0.000 0.812 300 A CB 0.201 19.256 19.000 0.093 0.000 1.074 300 A HN 0.842 nan 8.150 nan 0.000 0.497 301 Q N 0.951 120.785 119.800 0.056 0.000 2.172 301 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 301 Q C -0.014 176.006 176.000 0.034 0.000 0.964 301 Q CA 0.763 56.602 55.803 0.060 0.000 0.855 301 Q CB -0.029 28.727 28.738 0.031 0.000 0.918 301 Q HN 0.883 nan 8.270 nan 0.000 0.444 302 N N 0.754 119.473 118.700 0.032 0.000 2.671 302 N HA -0.185 4.555 4.740 0.000 0.000 0.261 302 N C -0.177 175.340 175.510 0.011 0.000 1.053 302 N CA 0.567 53.636 53.050 0.032 0.000 0.732 302 N CB -0.552 37.957 38.487 0.037 0.000 0.887 302 N HN 0.253 nan 8.380 nan 0.000 0.546 303 K N 0.088 120.490 120.400 0.003 0.000 2.209 303 K HA -0.040 4.280 4.320 0.000 0.000 0.204 303 K C 1.040 177.637 176.600 -0.004 0.000 1.048 303 K CA 1.511 57.794 56.287 -0.006 0.000 0.940 303 K CB -0.082 32.408 32.500 -0.016 0.000 0.729 303 K HN 0.554 nan 8.250 nan 0.000 0.451 304 N N 0.938 119.642 118.700 0.007 0.000 2.461 304 N HA -0.067 4.673 4.740 0.000 0.000 0.188 304 N C -0.264 175.247 175.510 0.001 0.000 1.134 304 N CA -0.198 52.858 53.050 0.010 0.000 0.878 304 N CB 0.074 38.577 38.487 0.028 0.000 0.972 304 N HN 0.096 nan 8.380 nan 0.000 0.456 305 N N 1.377 120.069 118.700 -0.012 0.000 2.725 305 N HA -0.176 4.564 4.740 0.000 0.000 0.251 305 N C -1.593 173.876 175.510 -0.069 0.000 1.031 305 N CA 1.259 54.280 53.050 -0.048 0.000 0.720 305 N CB -0.913 37.541 38.487 -0.055 0.000 0.930 305 N HN 0.557 nan 8.380 nan 0.000 0.543 306 D N -2.733 117.656 120.400 -0.018 0.000 3.103 306 D HA 0.161 4.801 4.640 0.000 0.000 0.337 306 D C 0.356 176.721 176.300 0.108 0.000 1.356 306 D CA -0.512 53.505 54.000 0.030 0.000 0.951 306 D CB -0.562 40.288 40.800 0.085 0.000 1.438 306 D HN -0.113 nan 8.370 nan 0.000 0.562 307 Y N 0.014 120.457 120.300 0.238 0.000 2.632 307 Y HA 0.044 4.594 4.550 -0.000 0.000 0.301 307 Y C 2.337 178.313 175.900 0.127 0.000 1.172 307 Y CA 1.464 59.657 58.100 0.156 0.000 1.328 307 Y CB -0.521 37.962 38.460 0.039 0.000 1.016 307 Y HN 0.576 nan 8.280 nan 0.000 0.529 308 T N -2.913 111.784 114.554 0.239 0.000 2.995 308 T HA -0.086 4.264 4.350 0.000 0.000 0.269 308 T C 0.984 175.792 174.700 0.180 0.000 1.091 308 T CA 0.096 62.308 62.100 0.187 0.000 1.128 308 T CB -0.369 68.578 68.868 0.131 0.000 0.891 308 T HN 0.240 nan 8.240 nan 0.000 0.492 309 R N 2.160 122.762 120.500 0.170 0.000 3.038 309 R HA -0.137 4.203 4.340 0.000 0.000 0.242 309 R C 0.259 176.637 176.300 0.129 0.000 0.866 309 R CA 0.322 56.516 56.100 0.155 0.000 0.601 309 R CB -2.143 28.286 30.300 0.216 0.000 1.107 309 R HN 0.819 nan 8.270 nan 0.000 0.492 310 S N 0.365 116.111 115.700 0.076 0.000 2.608 310 S HA 0.144 4.614 4.470 0.000 0.000 0.261 310 S C 0.251 174.842 174.600 -0.015 0.000 1.314 310 S CA -0.473 57.743 58.200 0.026 0.000 0.992 310 S CB 0.962 64.154 63.200 -0.013 0.000 0.935 310 S HN 0.445 nan 8.310 nan 0.000 0.564 311 D N 0.200 120.544 120.400 -0.092 0.000 2.956 311 D HA -0.134 4.506 4.640 0.000 0.000 0.240 311 D C -0.709 175.470 176.300 -0.201 0.000 1.141 311 D CA 0.574 54.476 54.000 -0.163 0.000 0.820 311 D CB -1.258 39.465 40.800 -0.129 0.000 0.988 311 D HN 0.615 nan 8.370 nan 0.000 0.417 312 I N 1.136 121.543 120.570 -0.271 0.000 2.517 312 I HA -0.005 4.165 4.170 0.000 0.000 0.285 312 I C 0.968 176.505 176.117 -0.967 0.000 1.106 312 I CA 0.585 61.618 61.300 -0.446 0.000 1.402 312 I CB 0.626 38.386 38.000 -0.400 0.000 1.399 312 I HN -0.026 nan 8.210 nan 0.000 0.535 313 S N 6.438 121.783 115.700 -0.591 0.000 2.600 313 S HA 0.625 5.095 4.470 0.000 0.000 0.300 313 S C -0.749 173.731 174.600 -0.199 0.000 1.087 313 S CA -0.674 57.189 58.200 -0.562 0.000 0.965 313 S CB 2.282 65.183 63.200 -0.498 0.000 1.089 313 S HN 0.406 nan 8.310 nan 0.000 0.496 314 L N 2.416 123.560 121.223 -0.131 0.000 2.295 314 L HA 0.626 4.966 4.340 0.000 0.000 0.285 314 L C -1.836 174.852 176.870 -0.305 0.000 1.035 314 L CA -0.097 54.745 54.840 0.003 0.000 0.806 314 L CB 0.151 42.244 42.059 0.057 0.000 1.214 314 L HN 0.644 nan 8.230 nan 0.000 0.426 315 Y N 3.171 123.458 120.300 -0.021 0.000 2.562 315 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 315 Y C 0.050 175.857 175.900 -0.154 0.000 1.025 315 Y CA -0.689 57.337 58.100 -0.125 0.000 1.082 315 Y CB 2.091 40.468 38.460 -0.139 0.000 1.264 315 Y HN 0.712 nan 8.280 nan 0.000 0.478 316 A N 0.971 123.725 122.820 -0.110 0.000 2.355 316 A HA 0.717 5.037 4.320 0.000 0.000 0.317 316 A C -1.800 175.736 177.584 -0.080 0.000 1.094 316 A CA -0.609 51.366 52.037 -0.103 0.000 0.764 316 A CB 0.350 19.195 19.000 -0.259 0.000 1.230 316 A HN 0.914 nan 8.150 nan 0.000 0.448 317 H N 1.572 120.753 119.070 0.185 0.000 2.539 317 H HA 0.306 4.862 4.556 0.000 0.000 0.332 317 H C -0.221 175.219 175.328 0.187 0.000 1.031 317 H CA -0.426 55.727 56.048 0.176 0.000 1.206 317 H CB 1.332 31.124 29.762 0.051 0.000 1.446 317 H HN 0.642 nan 8.280 nan 0.000 0.496 318 N N 4.395 123.270 118.700 0.292 0.000 2.439 318 N HA -0.033 4.707 4.740 0.000 0.000 0.243 318 N C 0.435 175.917 175.510 -0.046 0.000 1.088 318 N CA -0.207 52.883 53.050 0.066 0.000 0.940 318 N CB 0.607 38.962 38.487 -0.220 0.000 1.180 318 N HN 0.517 nan 8.380 nan 0.000 0.505 319 L N 4.195 125.296 121.223 -0.204 0.000 2.353 319 L HA -0.097 4.243 4.340 0.000 0.000 0.220 319 L C 0.965 177.530 176.870 -0.507 0.000 1.133 319 L CA 1.290 55.826 54.840 -0.507 0.000 0.798 319 L CB -1.259 40.190 42.059 -1.017 0.000 0.922 319 L HN 0.602 nan 8.230 nan 0.000 0.445 320 Y N -1.220 119.084 120.300 0.007 0.000 2.301 320 Y HA -0.035 4.515 4.550 0.000 0.000 0.295 320 Y C 2.701 178.580 175.900 -0.035 0.000 1.126 320 Y CA 0.908 59.032 58.100 0.041 0.000 1.154 320 Y CB -0.667 37.827 38.460 0.056 0.000 1.075 320 Y HN 0.203 nan 8.280 nan 0.000 0.534 321 S N -1.291 114.449 115.700 0.067 0.000 2.470 321 S HA 0.304 4.774 4.470 0.000 0.000 0.222 321 S C 1.857 176.419 174.600 -0.063 0.000 1.024 321 S CA 0.555 58.746 58.200 -0.014 0.000 0.931 321 S CB 0.053 63.221 63.200 -0.053 0.000 0.791 321 S HN 0.648 nan 8.310 nan 0.000 0.513 322 G N 0.883 109.632 108.800 -0.084 0.000 2.157 322 G HA2 -0.218 3.742 3.960 0.000 0.000 0.239 322 G HA3 -0.218 3.742 3.960 0.000 0.000 0.239 322 G C -0.273 174.620 174.900 -0.011 0.000 0.982 322 G CA 0.068 45.115 45.100 -0.088 0.000 0.650 322 G HN 0.607 nan 8.290 nan 0.000 0.527 323 E N -0.238 119.955 120.200 -0.012 0.000 2.383 323 E HA 0.475 4.825 4.350 0.000 0.000 0.264 323 E C 0.145 176.909 176.600 0.273 0.000 1.050 323 E CA -0.045 56.395 56.400 0.065 0.000 0.896 323 E CB 1.664 31.320 29.700 -0.074 0.000 0.982 323 E HN 0.226 nan 8.360 nan 0.000 0.424 324 V N 2.175 122.246 119.914 0.262 0.000 2.735 324 V HA 0.512 4.632 4.120 0.000 0.000 0.310 324 V C -0.522 175.640 176.094 0.114 0.000 1.061 324 V CA -0.921 61.475 62.300 0.159 0.000 0.913 324 V CB 1.919 33.745 31.823 0.006 0.000 1.005 324 V HN 0.529 nan 8.190 nan 0.000 0.428 325 K N 2.552 122.902 120.400 -0.084 0.000 2.501 325 K HA 0.634 4.954 4.320 0.000 0.000 0.252 325 K C -1.481 175.027 176.600 -0.153 0.000 0.934 325 K CA -0.583 55.604 56.287 -0.167 0.000 0.797 325 K CB 1.870 34.076 32.500 -0.489 0.000 1.270 325 K HN 0.620 nan 8.250 nan 0.000 0.431 326 L N 6.058 127.192 121.223 -0.148 0.000 2.361 326 L HA 0.278 4.618 4.340 0.000 0.000 0.278 326 L C 0.105 176.771 176.870 -0.340 0.000 1.113 326 L CA 0.319 54.929 54.840 -0.382 0.000 0.849 326 L CB 0.265 42.128 42.059 -0.326 0.000 1.155 326 L HN 0.789 nan 8.230 nan 0.000 0.452 327 I N 2.406 122.743 120.570 -0.390 0.000 2.628 327 I HA 0.238 4.408 4.170 0.000 0.000 0.255 327 I C 0.060 175.935 176.117 -0.403 0.000 1.119 327 I CA 0.652 61.746 61.300 -0.343 0.000 1.448 327 I CB -0.649 37.160 38.000 -0.319 0.000 1.133 327 I HN 0.685 nan 8.210 nan 0.000 0.438 328 D N 0.211 120.371 120.400 -0.400 0.000 2.795 328 D HA 0.067 4.707 4.640 0.000 0.000 0.206 328 D C -1.316 174.846 176.300 -0.230 0.000 1.278 328 D CA -0.383 53.425 54.000 -0.320 0.000 0.839 328 D CB 1.439 41.938 40.800 -0.502 0.000 1.700 328 D HN -0.147 nan 8.370 nan 0.000 0.549 329 D N 3.318 123.585 120.400 -0.221 0.000 2.522 329 D HA 0.098 4.738 4.640 0.000 0.000 0.218 329 D C 1.119 177.284 176.300 -0.225 0.000 1.149 329 D CA -0.609 53.213 54.000 -0.297 0.000 0.981 329 D CB -0.362 40.298 40.800 -0.233 0.000 1.041 329 D HN 0.419 nan 8.370 nan 0.000 0.518 330 F N 1.677 121.526 119.950 -0.168 0.000 2.365 330 F HA 0.058 4.585 4.527 0.000 0.000 0.300 330 F C 0.271 175.994 175.800 -0.130 0.000 1.090 330 F CA -0.071 57.843 58.000 -0.142 0.000 1.408 330 F CB -0.540 38.365 39.000 -0.159 0.000 1.060 330 F HN 0.141 nan 8.300 nan 0.000 0.534 331 Y N 3.716 123.679 120.300 -0.563 0.000 2.662 331 Y HA 0.439 4.989 4.550 -0.000 0.000 0.358 331 Y C -2.705 173.031 175.900 -0.273 0.000 1.041 331 Y CA -3.877 53.999 58.100 -0.374 0.000 1.184 331 Y CB 0.870 39.015 38.460 -0.524 0.000 1.114 331 Y HN -0.152 nan 8.280 nan 0.000 0.650 332 P HA 0.135 nan 4.420 nan 0.000 0.228 332 P C -0.997 176.084 177.300 -0.364 0.000 1.748 332 P CA 0.320 63.238 63.100 -0.303 0.000 0.909 332 P CB -0.152 31.431 31.700 -0.195 0.000 1.882 333 K N -0.511 119.548 120.400 -0.567 0.000 2.443 333 K HA 0.472 4.792 4.320 0.000 0.000 0.251 333 K C -0.608 175.831 176.600 -0.268 0.000 0.972 333 K CA -1.205 54.787 56.287 -0.493 0.000 0.833 333 K CB 2.440 34.457 32.500 -0.805 0.000 1.317 333 K HN -0.231 nan 8.250 nan 0.000 0.441 334 V N 2.066 121.910 119.914 -0.116 0.000 2.508 334 V HA 0.202 4.322 4.120 0.000 0.000 0.281 334 V C 0.770 176.912 176.094 0.079 0.000 1.041 334 V CA -0.059 62.239 62.300 -0.003 0.000 1.016 334 V CB 0.940 32.769 31.823 0.010 0.000 0.984 334 V HN 0.909 nan 8.190 nan 0.000 0.478 335 G N 3.296 112.188 108.800 0.153 0.000 2.547 335 G HA2 0.214 4.174 3.960 0.000 0.000 0.291 335 G HA3 0.214 4.174 3.960 0.000 0.000 0.291 335 G C -0.162 174.850 174.900 0.188 0.000 1.211 335 G CA -0.702 44.536 45.100 0.229 0.000 0.950 335 G HN 0.759 nan 8.290 nan 0.000 0.504 336 N N -0.030 118.793 118.700 0.206 0.000 2.420 336 N HA 0.329 5.069 4.740 0.000 0.000 0.262 336 N C 1.423 177.036 175.510 0.172 0.000 1.144 336 N CA 0.093 53.257 53.050 0.191 0.000 0.952 336 N CB 0.910 39.551 38.487 0.257 0.000 1.081 336 N HN 0.440 nan 8.380 nan 0.000 0.480 337 A N 2.610 125.510 122.820 0.133 0.000 2.131 337 A HA -0.132 4.188 4.320 0.000 0.000 0.220 337 A C 2.003 179.590 177.584 0.004 0.000 1.158 337 A CA 1.254 53.360 52.037 0.116 0.000 0.665 337 A CB -0.312 18.759 19.000 0.118 0.000 0.795 337 A HN 0.703 nan 8.150 nan 0.000 0.460 338 S N -1.193 114.495 115.700 -0.020 0.000 2.447 338 S HA 0.277 4.748 4.470 0.000 0.000 0.233 338 S C 0.934 175.413 174.600 -0.202 0.000 1.006 338 S CA 0.893 58.993 58.200 -0.167 0.000 0.957 338 S CB -0.061 62.983 63.200 -0.260 0.000 0.773 338 S HN 1.335 nan 8.310 nan 0.000 0.507 339 G N -0.047 108.750 108.800 -0.005 0.000 1.788 339 G HA2 0.540 4.500 3.960 0.000 0.000 0.267 339 G HA3 0.540 4.500 3.960 0.000 0.000 0.267 339 G C -0.997 174.019 174.900 0.193 0.000 1.786 339 G CA -0.123 45.003 45.100 0.043 0.000 0.915 339 G HN 0.470 nan 8.290 nan 0.000 0.625 340 A N 0.594 123.510 122.820 0.161 0.000 2.557 340 A HA 1.065 5.385 4.320 0.000 0.000 0.292 340 A C 1.065 178.826 177.584 0.295 0.000 1.139 340 A CA 0.680 52.847 52.037 0.217 0.000 0.665 340 A CB 0.849 19.992 19.000 0.239 0.000 1.285 340 A HN 2.591 nan 8.150 nan 0.000 0.433 341 G N -1.965 107.024 108.800 0.314 0.000 2.253 341 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 341 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 341 G C 0.056 175.203 174.900 0.412 0.000 0.998 341 G CA 0.679 45.986 45.100 0.346 0.000 0.621 341 G HN 1.159 nan 8.290 nan 0.000 0.524 342 Y N 2.030 122.429 120.300 0.165 0.000 2.326 342 Y HA 0.538 5.088 4.550 0.000 0.000 0.333 342 Y C 1.048 177.066 175.900 0.197 0.000 1.240 342 Y CA -0.608 57.590 58.100 0.163 0.000 1.365 342 Y CB 1.464 40.008 38.460 0.140 0.000 1.289 342 Y HN 0.696 nan 8.280 nan 0.000 0.548 343 S N 0.325 116.196 115.700 0.284 0.000 2.615 343 S HA 0.688 5.158 4.470 0.000 0.000 0.269 343 S C -1.555 173.168 174.600 0.205 0.000 1.161 343 S CA -0.978 57.393 58.200 0.286 0.000 0.817 343 S CB 1.712 65.126 63.200 0.355 0.000 1.131 343 S HN 0.835 nan 8.310 nan 0.000 0.467 344 C N 1.835 121.253 119.300 0.197 0.000 2.752 344 C HA 0.659 5.119 4.460 0.000 0.000 0.360 344 C C -1.103 173.977 174.990 0.151 0.000 1.081 344 C CA -0.496 58.623 59.018 0.168 0.000 1.272 344 C CB -0.243 27.609 27.740 0.187 0.000 1.754 344 C HN 0.939 nan 8.230 nan 0.000 0.483 345 L N 3.835 125.139 121.223 0.135 0.000 2.375 345 L HA 0.763 5.103 4.340 0.000 0.000 0.268 345 L C 0.294 177.264 176.870 0.167 0.000 1.058 345 L CA 0.018 54.932 54.840 0.124 0.000 0.803 345 L CB 1.805 43.926 42.059 0.104 0.000 1.212 345 L HN 0.702 nan 8.230 nan 0.000 0.451 346 S N 1.085 116.894 115.700 0.182 0.000 2.720 346 S HA 0.385 4.855 4.470 0.000 0.000 0.278 346 S C -1.523 173.158 174.600 0.136 0.000 1.172 346 S CA -0.511 57.803 58.200 0.190 0.000 1.019 346 S CB 0.598 63.947 63.200 0.247 0.000 1.049 346 S HN 0.412 nan 8.310 nan 0.000 0.483 347 Y N 4.477 124.790 120.300 0.022 0.000 2.409 347 Y HA 0.818 5.368 4.550 -0.000 0.000 0.339 347 Y C -0.380 175.506 175.900 -0.024 0.000 1.033 347 Y CA -0.662 57.419 58.100 -0.033 0.000 1.094 347 Y CB 1.291 39.750 38.460 -0.000 0.000 1.210 347 Y HN 0.848 nan 8.280 nan 0.000 0.456 348 R N 4.417 124.274 120.500 -1.072 0.000 2.594 348 R HA 0.363 4.703 4.340 0.000 0.000 0.265 348 R C -2.143 173.653 176.300 -0.841 0.000 1.070 348 R CA -0.905 54.723 56.100 -0.785 0.000 0.909 348 R CB 1.398 31.506 30.300 -0.319 0.000 1.243 348 R HN 0.745 nan 8.270 nan 0.000 0.455 349 K N 3.415 123.508 120.400 -0.511 0.000 2.507 349 K HA 0.373 4.693 4.320 0.000 0.000 0.253 349 K C -1.301 175.221 176.600 -0.129 0.000 0.969 349 K CA -0.712 55.421 56.287 -0.256 0.000 0.908 349 K CB 0.836 33.290 32.500 -0.076 0.000 1.127 349 K HN 0.507 nan 8.250 nan 0.000 0.437 350 N N 3.719 122.355 118.700 -0.106 0.000 2.437 350 N HA 0.107 4.847 4.740 0.000 0.000 0.259 350 N C 0.656 176.145 175.510 -0.036 0.000 0.983 350 N CA -0.113 52.902 53.050 -0.058 0.000 0.937 350 N CB 1.479 39.935 38.487 -0.052 0.000 1.122 350 N HN 0.562 nan 8.380 nan 0.000 0.499 351 V N 2.680 122.582 119.914 -0.020 0.000 0.686 351 V HA -0.411 3.709 4.120 0.000 0.000 0.092 351 V C 0.710 176.800 176.094 -0.006 0.000 0.856 351 V CA 2.972 65.266 62.300 -0.009 0.000 3.113 351 V CB -0.836 30.982 31.823 -0.008 0.000 0.236 351 V HN 0.927 nan 8.190 nan 0.000 0.173 352 D N 0.015 120.411 120.400 -0.006 0.000 2.431 352 D HA 0.180 4.820 4.640 0.000 0.000 0.213 352 D C 0.540 176.838 176.300 -0.005 0.000 1.130 352 D CA 0.502 54.502 54.000 0.001 0.000 0.834 352 D CB 0.081 40.884 40.800 0.005 0.000 0.985 352 D HN 0.793 nan 8.370 nan 0.000 0.504 353 K N 1.185 121.572 120.400 -0.022 0.000 2.253 353 K HA 0.224 4.544 4.320 0.000 0.000 0.277 353 K C -0.595 175.961 176.600 -0.073 0.000 1.053 353 K CA -0.404 55.863 56.287 -0.033 0.000 0.892 353 K CB 1.031 33.513 32.500 -0.031 0.000 1.102 353 K HN -0.098 nan 8.250 nan 0.000 0.469 354 E N 2.303 122.467 120.200 -0.059 0.000 2.204 354 E HA 0.241 4.591 4.350 0.000 0.000 0.276 354 E C -0.837 175.677 176.600 -0.143 0.000 0.974 354 E CA -0.738 55.599 56.400 -0.105 0.000 0.815 354 E CB 1.853 31.595 29.700 0.069 0.000 1.119 354 E HN 0.702 nan 8.360 nan 0.000 0.393 355 T N -0.072 114.300 114.554 -0.302 0.000 2.916 355 T HA 0.579 4.929 4.350 0.000 0.000 0.305 355 T C -1.133 173.319 174.700 -0.412 0.000 1.119 355 T CA -0.908 60.945 62.100 -0.412 0.000 1.008 355 T CB 1.226 69.661 68.868 -0.723 0.000 1.129 355 T HN 0.222 nan 8.240 nan 0.000 0.480 356 L N 2.829 123.857 121.223 -0.325 0.000 2.406 356 L HA 0.701 5.041 4.340 0.000 0.000 0.270 356 L C -2.078 174.742 176.870 -0.084 0.000 0.982 356 L CA -0.669 54.105 54.840 -0.110 0.000 0.843 356 L CB 0.879 42.981 42.059 0.070 0.000 1.225 356 L HN 0.767 nan 8.230 nan 0.000 0.412 357 Y N 3.689 124.006 120.300 0.030 0.000 2.549 357 Y HA 0.850 5.400 4.550 -0.000 0.000 0.339 357 Y C -0.060 175.780 175.900 -0.099 0.000 1.053 357 Y CA -1.384 56.678 58.100 -0.064 0.000 1.105 357 Y CB 2.124 40.689 38.460 0.175 0.000 1.258 357 Y HN 0.387 nan 8.280 nan 0.000 0.478 358 V N 0.062 119.929 119.914 -0.078 0.000 3.007 358 V HA 0.817 4.937 4.120 0.000 0.000 0.311 358 V C -1.167 174.919 176.094 -0.014 0.000 1.120 358 V CA -1.006 61.237 62.300 -0.094 0.000 0.980 358 V CB 1.792 33.367 31.823 -0.414 0.000 1.033 358 V HN 0.502 nan 8.190 nan 0.000 0.429 359 V N 3.777 123.752 119.914 0.102 0.000 2.709 359 V HA 0.876 4.996 4.120 0.000 0.000 0.308 359 V C -1.388 174.781 176.094 0.124 0.000 1.062 359 V CA -0.346 61.975 62.300 0.034 0.000 0.901 359 V CB 1.977 33.835 31.823 0.058 0.000 1.003 359 V HN 1.132 nan 8.190 nan 0.000 0.425 360 Y N 1.849 122.166 120.300 0.027 0.000 2.670 360 Y HA 0.680 5.230 4.550 -0.000 0.000 0.334 360 Y C -0.612 175.265 175.900 -0.039 0.000 1.185 360 Y CA -1.421 56.715 58.100 0.061 0.000 1.053 360 Y CB 1.092 39.653 38.460 0.168 0.000 1.298 360 Y HN 0.541 nan 8.280 nan 0.000 0.459 361 E N 1.152 121.432 120.200 0.135 0.000 2.289 361 E HA 0.589 4.939 4.350 0.000 0.000 0.278 361 E C -0.966 175.586 176.600 -0.081 0.000 1.032 361 E CA -0.461 55.945 56.400 0.010 0.000 0.854 361 E CB 1.194 30.955 29.700 0.101 0.000 1.046 361 E HN 0.726 nan 8.360 nan 0.000 0.409 362 A N 4.181 126.887 122.820 -0.189 0.000 2.702 362 A HA 0.289 4.609 4.320 0.000 0.000 0.305 362 A C -0.071 177.487 177.584 -0.045 0.000 1.213 362 A CA -0.740 51.172 52.037 -0.208 0.000 0.745 362 A CB 0.157 18.963 19.000 -0.324 0.000 1.161 362 A HN 0.690 nan 8.150 nan 0.000 0.445 363 N N 1.214 119.944 118.700 0.050 0.000 2.705 363 N HA -0.181 4.559 4.740 0.000 0.000 0.255 363 N C 1.159 176.559 175.510 -0.184 0.000 1.008 363 N CA 2.424 55.494 53.050 0.033 0.000 0.742 363 N CB -1.000 37.551 38.487 0.107 0.000 0.906 363 N HN 2.252 nan 8.380 nan 0.000 0.541 364 G N -2.392 106.078 108.800 -0.550 0.000 2.241 364 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 364 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 364 G C 0.284 174.906 174.900 -0.462 0.000 0.998 364 G CA 0.513 44.901 45.100 -1.186 0.000 0.621 364 G HN 0.749 nan 8.290 nan 0.000 0.519 365 S N 0.213 115.771 115.700 -0.238 0.000 2.718 365 S HA 0.815 5.285 4.470 0.000 0.000 0.300 365 S C -0.173 174.307 174.600 -0.200 0.000 1.117 365 S CA -0.592 57.517 58.200 -0.152 0.000 1.002 365 S CB 1.436 64.548 63.200 -0.146 0.000 1.092 365 S HN 0.301 nan 8.310 nan 0.000 0.542 366 I N 2.158 122.577 120.570 -0.252 0.000 2.382 366 I HA 0.411 4.581 4.170 0.000 0.000 0.286 366 I C 0.125 175.964 176.117 -0.463 0.000 1.002 366 I CA -0.298 60.821 61.300 -0.303 0.000 1.135 366 I CB 1.199 39.102 38.000 -0.163 0.000 1.288 366 I HN 0.652 nan 8.210 nan 0.000 0.448 367 E N 4.698 124.505 120.200 -0.656 0.000 2.222 367 E HA 0.500 4.850 4.350 0.000 0.000 0.267 367 E C -1.457 174.771 176.600 -0.620 0.000 0.963 367 E CA -0.672 55.330 56.400 -0.663 0.000 0.837 367 E CB 2.842 32.115 29.700 -0.712 0.000 1.183 367 E HN 0.380 nan 8.360 nan 0.000 0.403 368 F N 1.225 120.933 119.950 -0.404 0.000 2.520 368 F HA 0.372 4.899 4.527 -0.000 0.000 0.322 368 F C -0.973 174.830 175.800 0.005 0.000 1.103 368 F CA -0.325 57.567 58.000 -0.180 0.000 0.926 368 F CB 1.430 40.394 39.000 -0.061 0.000 1.154 368 F HN 0.274 nan 8.300 nan 0.000 0.453 369 Q N 3.693 122.998 119.800 -0.824 0.000 2.359 369 Q HA 0.201 4.541 4.340 0.000 0.000 0.274 369 Q C -1.955 173.551 176.000 -0.823 0.000 1.074 369 Q CA -1.057 54.398 55.803 -0.580 0.000 0.810 369 Q CB 2.410 31.071 28.738 -0.129 0.000 1.342 369 Q HN 0.618 nan 8.270 nan 0.000 0.427 370 D N 2.796 122.934 120.400 -0.438 0.000 2.313 370 D HA 0.197 4.837 4.640 0.000 0.000 0.239 370 D C -0.105 176.179 176.300 -0.025 0.000 1.142 370 D CA -0.090 53.860 54.000 -0.084 0.000 0.847 370 D CB 0.831 41.703 40.800 0.120 0.000 1.082 370 D HN 0.520 nan 8.370 nan 0.000 0.480 371 L N 2.895 124.123 121.223 0.008 0.000 2.741 371 L HA 0.102 4.442 4.340 0.000 0.000 0.237 371 L C 1.826 178.719 176.870 0.038 0.000 1.178 371 L CA -0.196 54.677 54.840 0.055 0.000 0.973 371 L CB 0.075 42.179 42.059 0.074 0.000 1.255 371 L HN 0.250 nan 8.230 nan 0.000 0.498 372 S N 0.985 116.690 115.700 0.008 0.000 2.419 372 S HA -0.202 4.268 4.470 0.000 0.000 0.235 372 S C 2.050 176.626 174.600 -0.040 0.000 1.019 372 S CA 1.465 59.662 58.200 -0.004 0.000 0.982 372 S CB -0.244 62.954 63.200 -0.003 0.000 0.789 372 S HN 0.597 nan 8.310 nan 0.000 0.490 373 R N 0.992 121.409 120.500 -0.138 0.000 2.193 373 R HA -0.057 4.283 4.340 0.000 0.000 0.229 373 R C 1.205 177.375 176.300 -0.216 0.000 1.110 373 R CA 1.678 57.658 56.100 -0.200 0.000 0.988 373 R CB -0.680 29.453 30.300 -0.278 0.000 0.871 373 R HN 0.497 nan 8.270 nan 0.000 0.458 374 H N 0.199 119.270 119.070 0.002 0.000 2.548 374 H HA 0.171 4.727 4.556 0.000 0.000 0.265 374 H C 1.765 177.093 175.328 -0.001 0.000 0.969 374 H CA 0.316 56.360 56.048 -0.007 0.000 1.155 374 H CB 0.249 30.000 29.762 -0.018 0.000 1.394 374 H HN 0.056 nan 8.280 nan 0.000 0.570 375 L N 0.795 122.075 121.223 0.095 0.000 2.042 375 L HA -0.140 4.200 4.340 0.000 0.000 0.210 375 L C -0.532 176.374 176.870 0.060 0.000 1.076 375 L CA 1.294 56.179 54.840 0.075 0.000 0.749 375 L CB -1.023 41.087 42.059 0.084 0.000 0.893 375 L HN 0.270 nan 8.230 nan 0.000 0.432 376 P HA -0.132 nan 4.420 nan 0.000 0.216 376 P C 1.859 179.193 177.300 0.056 0.000 1.150 376 P CA 1.131 64.260 63.100 0.049 0.000 0.837 376 P CB 0.084 31.807 31.700 0.038 0.000 0.786 377 V N -0.608 119.342 119.914 0.059 0.000 2.358 377 V HA -0.208 3.912 4.120 0.000 0.000 0.246 377 V C 2.317 178.436 176.094 0.041 0.000 1.047 377 V CA 1.556 63.885 62.300 0.050 0.000 1.035 377 V CB -1.087 30.759 31.823 0.040 0.000 0.658 377 V HN 0.046 nan 8.190 nan 0.000 0.452 378 I N -0.099 120.491 120.570 0.033 0.000 2.179 378 I HA -0.244 3.926 4.170 0.000 0.000 0.242 378 I C 2.449 178.616 176.117 0.084 0.000 1.088 378 I CA 1.645 62.962 61.300 0.027 0.000 1.357 378 I CB -0.435 37.573 38.000 0.014 0.000 1.051 378 I HN 0.218 nan 8.210 nan 0.000 0.409 379 K N 0.646 121.084 120.400 0.063 0.000 2.360 379 K HA -0.117 4.203 4.320 0.000 0.000 0.201 379 K C 1.993 178.651 176.600 0.098 0.000 1.046 379 K CA 1.512 57.839 56.287 0.066 0.000 0.945 379 K CB -0.171 32.354 32.500 0.042 0.000 0.750 379 K HN 0.409 nan 8.250 nan 0.000 0.464 380 S N -0.638 115.135 115.700 0.122 0.000 2.558 380 S HA -0.038 4.432 4.470 0.000 0.000 0.217 380 S C 0.618 175.333 174.600 0.193 0.000 0.975 380 S CA -0.180 58.097 58.200 0.129 0.000 0.912 380 S CB -0.067 63.203 63.200 0.116 0.000 0.776 380 S HN 0.197 nan 8.310 nan 0.000 0.526 381 Y N 5.093 125.421 120.300 0.047 0.000 2.851 381 Y HA 0.379 4.929 4.550 -0.000 0.000 0.369 381 Y C 0.470 176.433 175.900 0.105 0.000 1.226 381 Y CA -1.467 56.669 58.100 0.060 0.000 1.949 381 Y CB -0.913 37.575 38.460 0.048 0.000 2.059 381 Y HN 0.564 nan 8.280 nan 0.000 0.420 382 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 53.122 53.050 0.121 0.000 0.885 382 N CB 0.000 38.592 38.487 0.176 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667