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 1kkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 1 I CB 0.000 37.814 38.000 -0.309 0.000 1.214 2 T N 2.231 116.763 114.554 -0.038 0.000 2.771 2 T HA 0.831 5.181 4.350 -0.000 0.000 0.291 2 T C 0.181 174.868 174.700 -0.022 0.000 0.954 2 T CA 0.299 62.392 62.100 -0.013 0.000 1.045 2 T CB 0.889 69.751 68.868 -0.011 0.000 0.917 2 T HN 1.208 nan 8.240 nan 0.000 0.484 3 G N 1.789 110.590 108.800 0.002 0.000 2.570 3 G HA2 0.516 4.476 3.960 -0.000 0.000 0.310 3 G HA3 0.516 4.476 3.960 -0.000 0.000 0.310 3 G C -1.195 173.733 174.900 0.047 0.000 1.266 3 G CA -0.677 44.428 45.100 0.008 0.000 0.825 3 G HN 0.537 nan 8.290 nan 0.000 0.483 4 T N 1.450 116.059 114.554 0.090 0.000 2.767 4 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 4 T C 0.247 175.032 174.700 0.141 0.000 0.973 4 T CA -0.069 62.103 62.100 0.121 0.000 0.996 4 T CB 1.229 70.201 68.868 0.174 0.000 0.927 4 T HN 0.466 nan 8.240 nan 0.000 0.456 5 S N 2.768 118.528 115.700 0.099 0.000 2.531 5 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 5 S C 0.539 175.206 174.600 0.110 0.000 1.305 5 S CA -0.393 57.862 58.200 0.093 0.000 1.058 5 S CB 0.868 64.097 63.200 0.048 0.000 0.899 5 S HN 0.803 nan 8.310 nan 0.000 0.493 6 T N 1.735 116.370 114.554 0.136 0.000 2.647 6 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 6 T C -1.677 173.090 174.700 0.111 0.000 1.126 6 T CA -0.505 61.674 62.100 0.132 0.000 1.040 6 T CB 0.995 69.979 68.868 0.193 0.000 1.472 6 T HN 0.294 nan 8.240 nan 0.000 0.500 7 V N 1.456 121.421 119.914 0.086 0.000 2.531 7 V HA 0.780 4.900 4.120 -0.000 0.000 0.301 7 V C 0.752 176.871 176.094 0.042 0.000 1.034 7 V CA -0.389 61.946 62.300 0.058 0.000 0.865 7 V CB 1.263 33.108 31.823 0.036 0.000 0.995 7 V HN 1.090 nan 8.190 nan 0.000 0.424 8 G N 2.030 110.857 108.800 0.046 0.000 2.705 8 G HA2 0.738 4.698 3.960 -0.000 0.000 0.299 8 G HA3 0.738 4.698 3.960 -0.000 0.000 0.299 8 G C -1.299 173.611 174.900 0.016 0.000 1.315 8 G CA -0.747 44.385 45.100 0.053 0.000 1.045 8 G HN 0.749 nan 8.290 nan 0.000 0.517 9 V N -0.999 118.926 119.914 0.018 0.000 2.925 9 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 9 V C 0.129 176.027 176.094 -0.327 0.000 1.104 9 V CA 0.549 62.800 62.300 -0.083 0.000 0.954 9 V CB 1.793 33.635 31.823 0.030 0.000 1.022 9 V HN 1.587 nan 8.190 nan 0.000 0.427 10 G N 4.751 113.260 108.800 -0.485 0.000 2.606 10 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 10 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 10 G C -1.780 172.835 174.900 -0.474 0.000 1.360 10 G CA -0.971 43.656 45.100 -0.787 0.000 0.783 10 G HN 0.730 nan 8.290 nan 0.000 0.484 11 R N -0.605 119.712 120.500 -0.305 0.000 2.599 11 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 11 R C 0.401 176.630 176.300 -0.119 0.000 0.963 11 R CA -0.460 55.598 56.100 -0.070 0.000 0.883 11 R CB 2.135 32.527 30.300 0.152 0.000 1.171 11 R HN 0.723 nan 8.270 nan 0.000 0.450 12 G N 0.305 109.022 108.800 -0.138 0.000 2.563 12 G HA2 0.192 4.152 3.960 -0.000 0.000 0.283 12 G HA3 0.192 4.152 3.960 -0.000 0.000 0.283 12 G C 1.023 175.886 174.900 -0.063 0.000 1.309 12 G CA -0.613 44.396 45.100 -0.152 0.000 1.022 12 G HN 0.321 nan 8.290 nan 0.000 0.501 13 V N -0.076 119.809 119.914 -0.048 0.000 2.392 13 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 13 V C 2.425 178.533 176.094 0.025 0.000 1.059 13 V CA 1.380 63.681 62.300 0.002 0.000 1.051 13 V CB -0.557 31.275 31.823 0.015 0.000 0.658 13 V HN 0.446 nan 8.190 nan 0.000 0.455 14 L N 0.196 121.431 121.223 0.021 0.000 2.627 14 L HA 0.321 4.661 4.340 -0.000 0.000 0.232 14 L C 1.664 178.545 176.870 0.018 0.000 1.150 14 L CA 0.724 55.579 54.840 0.026 0.000 0.917 14 L CB -0.478 41.599 42.059 0.030 0.000 1.104 14 L HN 0.548 nan 8.230 nan 0.000 0.445 15 G N 0.618 109.428 108.800 0.017 0.000 2.143 15 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.249 15 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.249 15 G C -0.031 174.880 174.900 0.018 0.000 0.981 15 G CA 0.330 45.447 45.100 0.027 0.000 0.665 15 G HN 0.553 nan 8.290 nan 0.000 0.528 16 D N 0.032 120.424 120.400 -0.013 0.000 2.255 16 D HA 0.432 5.072 4.640 -0.000 0.000 0.249 16 D C 0.205 176.471 176.300 -0.056 0.000 1.078 16 D CA -0.449 53.531 54.000 -0.034 0.000 0.896 16 D CB 1.190 41.956 40.800 -0.056 0.000 1.194 16 D HN 0.421 nan 8.370 nan 0.000 0.429 17 Q N 1.031 120.815 119.800 -0.027 0.000 2.261 17 Q HA 0.275 4.615 4.340 -0.000 0.000 0.252 17 Q C -0.593 175.334 176.000 -0.121 0.000 0.915 17 Q CA -0.607 55.188 55.803 -0.013 0.000 0.915 17 Q CB 0.772 29.564 28.738 0.090 0.000 1.204 17 Q HN 0.563 nan 8.270 nan 0.000 0.421 18 K N 2.259 122.544 120.400 -0.192 0.000 2.556 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 18 K C -1.268 175.221 176.600 -0.186 0.000 0.966 18 K CA -0.973 55.148 56.287 -0.276 0.000 0.865 18 K CB 1.050 33.157 32.500 -0.655 0.000 1.444 18 K HN 0.469 nan 8.250 nan 0.000 0.433 19 N N 1.728 120.377 118.700 -0.084 0.000 2.498 19 N HA 0.473 5.213 4.740 -0.000 0.000 0.287 19 N C -0.223 175.312 175.510 0.041 0.000 1.097 19 N CA -0.430 52.610 53.050 -0.016 0.000 0.973 19 N CB 1.249 39.752 38.487 0.027 0.000 1.153 19 N HN 0.577 nan 8.380 nan 0.000 0.472 20 I N -1.351 119.214 120.570 -0.009 0.000 2.647 20 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 20 I C -0.540 175.590 176.117 0.022 0.000 1.078 20 I CA -1.080 60.231 61.300 0.019 0.000 1.048 20 I CB 1.979 39.919 38.000 -0.099 0.000 1.239 20 I HN 0.054 nan 8.210 nan 0.000 0.421 21 N N 4.176 122.909 118.700 0.054 0.000 2.442 21 N HA 0.316 5.056 4.740 -0.000 0.000 0.265 21 N C -0.183 175.400 175.510 0.122 0.000 1.138 21 N CA 0.117 53.202 53.050 0.058 0.000 0.956 21 N CB 1.585 40.067 38.487 -0.009 0.000 1.067 21 N HN 0.882 nan 8.380 nan 0.000 0.474 22 T N -1.383 113.239 114.554 0.114 0.000 2.858 22 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 22 T C -0.170 174.649 174.700 0.199 0.000 1.052 22 T CA -0.704 61.491 62.100 0.159 0.000 1.009 22 T CB 1.729 70.747 68.868 0.251 0.000 1.241 22 T HN 0.177 nan 8.240 nan 0.000 0.542 23 T N 1.362 116.073 114.554 0.261 0.000 2.881 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 23 T C -1.940 172.961 174.700 0.335 0.000 1.000 23 T CA -0.454 61.792 62.100 0.243 0.000 0.978 23 T CB 0.967 69.928 68.868 0.155 0.000 0.997 23 T HN 0.623 nan 8.240 nan 0.000 0.443 24 Y N 2.257 122.607 120.300 0.084 0.000 2.328 24 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 24 Y C -0.027 175.853 175.900 -0.033 0.000 1.008 24 Y CA -0.816 57.219 58.100 -0.108 0.000 1.129 24 Y CB 1.317 39.621 38.460 -0.260 0.000 1.185 24 Y HN 0.583 nan 8.280 nan 0.000 0.476 25 S N 4.664 120.044 115.700 -0.533 0.000 2.417 25 S HA 0.358 4.828 4.470 -0.000 0.000 0.189 25 S C 0.041 174.427 174.600 -0.356 0.000 1.005 25 S CA 0.320 58.257 58.200 -0.437 0.000 1.116 25 S CB -0.375 62.770 63.200 -0.093 0.000 1.343 25 S HN 1.023 nan 8.310 nan 0.000 0.406 26 T N 1.901 116.020 114.554 -0.725 0.000 13.029 26 T HA -0.253 4.097 4.350 -0.000 0.000 0.417 26 T C -0.061 174.395 174.700 -0.406 0.000 1.457 26 T CA 2.030 63.872 62.100 -0.430 0.000 2.388 26 T CB -1.435 67.326 68.868 -0.178 0.000 2.799 26 T HN 0.654 nan 8.240 nan 0.000 0.661 27 Y N -0.416 119.753 120.300 -0.219 0.000 2.568 27 Y HA 0.633 5.183 4.550 -0.000 0.000 0.327 27 Y C -0.208 175.535 175.900 -0.262 0.000 1.163 27 Y CA -1.101 56.857 58.100 -0.236 0.000 1.219 27 Y CB 0.865 39.031 38.460 -0.490 0.000 1.308 27 Y HN 0.243 nan 8.280 nan 0.000 0.503 28 Y N 0.741 121.133 120.300 0.153 0.000 2.335 28 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 28 Y C -1.058 174.890 175.900 0.079 0.000 0.987 28 Y CA -0.771 57.470 58.100 0.234 0.000 1.140 28 Y CB 0.412 39.019 38.460 0.246 0.000 1.173 28 Y HN 0.373 nan 8.280 nan 0.000 0.486 29 Y N 2.278 122.784 120.300 0.343 0.000 2.457 29 Y HA 0.399 4.949 4.550 -0.000 0.000 0.333 29 Y C -0.022 175.949 175.900 0.119 0.000 1.119 29 Y CA -1.184 57.058 58.100 0.236 0.000 1.143 29 Y CB 1.162 39.701 38.460 0.132 0.000 1.230 29 Y HN 0.401 nan 8.280 nan 0.000 0.469 30 L N 3.370 124.686 121.223 0.156 0.000 2.384 30 L HA 0.187 4.527 4.340 -0.000 0.000 0.258 30 L C -0.314 176.437 176.870 -0.198 0.000 1.266 30 L CA 0.316 54.937 54.840 -0.365 0.000 1.162 30 L CB -0.356 41.320 42.059 -0.638 0.000 1.375 30 L HN 0.566 nan 8.230 nan 0.000 0.420 31 Q N 1.830 121.606 119.800 -0.041 0.000 2.294 31 Q HA 0.177 4.517 4.340 -0.000 0.000 0.264 31 Q C -1.379 174.565 176.000 -0.093 0.000 0.992 31 Q CA -0.707 55.004 55.803 -0.154 0.000 0.747 31 Q CB 2.143 30.785 28.738 -0.161 0.000 1.262 31 Q HN 0.262 nan 8.270 nan 0.000 0.452 32 D N 3.050 123.355 120.400 -0.158 0.000 2.396 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 32 D C -0.058 176.088 176.300 -0.256 0.000 1.121 32 D CA -0.216 53.684 54.000 -0.167 0.000 0.853 32 D CB 0.894 41.521 40.800 -0.288 0.000 1.043 32 D HN 0.542 nan 8.370 nan 0.000 0.500 33 N N 1.867 120.469 118.700 -0.164 0.000 2.336 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 33 N C 1.359 176.795 175.510 -0.123 0.000 1.113 33 N CA 0.335 53.303 53.050 -0.137 0.000 0.858 33 N CB 0.423 38.870 38.487 -0.068 0.000 0.970 33 N HN 0.536 nan 8.380 nan 0.000 0.471 34 T N -2.025 112.444 114.554 -0.142 0.000 3.088 34 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 34 T C 0.791 175.375 174.700 -0.194 0.000 1.122 34 T CA 0.173 62.197 62.100 -0.128 0.000 1.095 34 T CB 0.237 69.044 68.868 -0.101 0.000 0.930 34 T HN -0.004 nan 8.240 nan 0.000 0.508 35 R N 1.056 121.361 120.500 -0.326 0.000 2.388 35 R HA 0.552 4.892 4.340 -0.000 0.000 0.314 35 R C 1.136 177.112 176.300 -0.540 0.000 0.959 35 R CA -0.171 55.555 56.100 -0.625 0.000 0.851 35 R CB 1.333 31.017 30.300 -1.027 0.000 1.168 35 R HN 0.354 nan 8.270 nan 0.000 0.472 36 G N 2.973 111.617 108.800 -0.260 0.000 2.614 36 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.303 36 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.303 36 G C 0.402 175.276 174.900 -0.043 0.000 1.270 36 G CA 0.252 45.329 45.100 -0.038 0.000 0.988 36 G HN 0.625 nan 8.290 nan 0.000 0.551 37 N N 3.197 121.901 118.700 0.008 0.000 2.449 37 N HA 0.383 5.123 4.740 -0.000 0.000 0.191 37 N C 1.023 176.607 175.510 0.123 0.000 1.161 37 N CA 1.743 54.831 53.050 0.063 0.000 0.863 37 N CB 0.090 38.627 38.487 0.084 0.000 0.980 37 N HN 1.873 nan 8.380 nan 0.000 0.458 38 G N 0.418 109.209 108.800 -0.015 0.000 2.587 38 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 38 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 38 G C -1.173 173.643 174.900 -0.140 0.000 1.236 38 G CA -0.911 44.089 45.100 -0.168 0.000 0.820 38 G HN 0.090 nan 8.290 nan 0.000 0.645 39 I N 0.593 120.934 120.570 -0.381 0.000 2.418 39 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 39 I C -0.562 175.405 176.117 -0.250 0.000 1.008 39 I CA -0.630 60.573 61.300 -0.163 0.000 1.104 39 I CB 1.475 39.313 38.000 -0.270 0.000 1.264 39 I HN 0.349 nan 8.210 nan 0.000 0.438 40 F N 3.279 123.334 119.950 0.175 0.000 2.507 40 F HA 0.492 5.019 4.527 0.000 0.000 0.325 40 F C 0.247 176.152 175.800 0.176 0.000 1.116 40 F CA -0.676 57.408 58.000 0.139 0.000 0.930 40 F CB 2.229 41.296 39.000 0.113 0.000 1.146 40 F HN 0.214 nan 8.300 nan 0.000 0.447 41 T N 2.598 117.267 114.554 0.191 0.000 2.792 41 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 41 T C -1.178 173.591 174.700 0.116 0.000 0.990 41 T CA -0.640 61.586 62.100 0.210 0.000 0.960 41 T CB 0.638 69.567 68.868 0.101 0.000 0.939 41 T HN 0.240 nan 8.240 nan 0.000 0.439 42 Y N 0.881 121.363 120.300 0.303 0.000 2.528 42 Y HA 0.537 5.087 4.550 0.000 0.000 0.335 42 Y C 0.267 176.407 175.900 0.399 0.000 1.093 42 Y CA -1.469 56.825 58.100 0.324 0.000 1.134 42 Y CB 1.036 39.619 38.460 0.205 0.000 1.253 42 Y HN 0.459 nan 8.280 nan 0.000 0.478 43 D N 0.550 121.247 120.400 0.495 0.000 2.329 43 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 43 D C 0.135 176.582 176.300 0.245 0.000 1.088 43 D CA -0.242 53.976 54.000 0.364 0.000 0.835 43 D CB 1.617 42.394 40.800 -0.038 0.000 1.078 43 D HN 0.666 nan 8.370 nan 0.000 0.495 44 A N 3.963 126.937 122.820 0.256 0.000 2.251 44 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 44 A C 0.909 178.557 177.584 0.106 0.000 1.187 44 A CA 0.053 52.202 52.037 0.187 0.000 0.823 44 A CB -0.399 18.751 19.000 0.250 0.000 0.846 44 A HN 0.748 nan 8.150 nan 0.000 0.486 45 K N -1.972 118.457 120.400 0.048 0.000 3.012 45 K HA -0.291 4.029 4.320 -0.000 0.000 0.259 45 K C -0.455 176.107 176.600 -0.064 0.000 0.989 45 K CA 0.721 56.941 56.287 -0.111 0.000 0.728 45 K CB -2.151 30.318 32.500 -0.052 0.000 1.260 45 K HN 0.587 nan 8.250 nan 0.000 0.480 46 Y N -3.480 116.905 120.300 0.141 0.000 4.881 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.241 46 Y C 0.809 176.687 175.900 -0.036 0.000 0.985 46 Y CA 1.112 59.252 58.100 0.066 0.000 1.976 46 Y CB -1.509 36.986 38.460 0.060 0.000 1.528 46 Y HN 0.293 nan 8.280 nan 0.000 0.581 47 R N -0.119 120.421 120.500 0.067 0.000 2.705 47 R HA 0.655 4.995 4.340 -0.000 0.000 0.246 47 R C 1.385 177.575 176.300 -0.183 0.000 1.142 47 R CA 0.300 56.380 56.100 -0.033 0.000 1.114 47 R CB 0.273 30.576 30.300 0.006 0.000 1.256 47 R HN 0.217 nan 8.270 nan 0.000 0.536 48 T N -3.853 110.590 114.554 -0.186 0.000 3.044 48 T HA 0.042 4.392 4.350 -0.000 0.000 0.260 48 T C 0.557 175.304 174.700 0.078 0.000 1.019 48 T CA -0.378 61.592 62.100 -0.216 0.000 0.921 48 T CB -0.150 68.576 68.868 -0.237 0.000 1.053 48 T HN 0.601 nan 8.240 nan 0.000 0.533 49 T N 1.774 116.354 114.554 0.043 0.000 2.832 49 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 49 T C -0.173 174.565 174.700 0.062 0.000 0.968 49 T CA -0.768 61.360 62.100 0.047 0.000 1.107 49 T CB 0.819 69.698 68.868 0.019 0.000 0.916 49 T HN 0.273 nan 8.240 nan 0.000 0.517 50 L N 4.575 125.815 121.223 0.028 0.000 2.330 50 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 50 L C -1.036 175.769 176.870 -0.108 0.000 1.013 50 L CA -2.418 52.401 54.840 -0.035 0.000 0.816 50 L CB 2.322 44.343 42.059 -0.064 0.000 1.287 50 L HN 0.510 nan 8.230 nan 0.000 0.435 51 P HA 0.147 nan 4.420 nan 0.000 0.245 51 P C 0.551 177.779 177.300 -0.120 0.000 1.203 51 P CA 0.689 63.602 63.100 -0.312 0.000 0.792 51 P CB 1.043 32.250 31.700 -0.821 0.000 0.997 52 G N 0.748 109.533 108.800 -0.023 0.000 2.451 52 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.208 52 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.208 52 G C -0.733 174.288 174.900 0.202 0.000 1.248 52 G CA -0.135 45.027 45.100 0.103 0.000 0.989 52 G HN 0.514 nan 8.290 nan 0.000 0.559 53 S N -0.476 115.370 115.700 0.244 0.000 2.475 53 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 53 S C -0.087 174.693 174.600 0.300 0.000 1.119 53 S CA -0.293 58.053 58.200 0.244 0.000 1.085 53 S CB 1.941 65.188 63.200 0.078 0.000 1.028 53 S HN 1.860 nan 8.310 nan 0.000 0.489 54 L N 4.310 125.663 121.223 0.217 0.000 2.559 54 L HA 0.133 4.473 4.340 -0.000 0.000 0.274 54 L C 0.174 177.145 176.870 0.169 0.000 1.205 54 L CA -0.061 54.740 54.840 -0.066 0.000 0.907 54 L CB -0.189 41.836 42.059 -0.057 0.000 1.153 54 L HN 0.876 nan 8.230 nan 0.000 0.490 55 W N 7.086 128.389 121.300 0.006 0.000 2.489 55 W HA 0.338 4.998 4.660 -0.000 0.000 0.327 55 W C -0.443 176.109 176.519 0.054 0.000 1.436 55 W CA -0.122 57.256 57.345 0.056 0.000 1.315 55 W CB 0.301 29.774 29.460 0.022 0.000 1.373 55 W HN 0.746 nan 8.180 nan 0.000 0.557 56 A N 5.210 127.930 122.820 -0.167 0.000 2.330 56 A HA 0.477 4.797 4.320 -0.000 0.000 0.327 56 A C -1.379 176.086 177.584 -0.199 0.000 1.155 56 A CA -0.561 51.224 52.037 -0.420 0.000 0.803 56 A CB 1.523 20.006 19.000 -0.860 0.000 1.208 56 A HN 0.599 nan 8.150 nan 0.000 0.477 57 D N 0.849 121.262 120.400 0.022 0.000 2.819 57 D HA 0.601 5.241 4.640 -0.000 0.000 0.232 57 D C 0.687 177.140 176.300 0.254 0.000 1.160 57 D CA 0.171 54.219 54.000 0.080 0.000 0.858 57 D CB 1.975 42.691 40.800 -0.141 0.000 1.610 57 D HN 0.466 nan 8.370 nan 0.000 0.481 58 A N 2.597 125.544 122.820 0.213 0.000 1.970 58 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 58 A C 1.140 178.845 177.584 0.201 0.000 1.170 58 A CA 1.511 53.689 52.037 0.235 0.000 0.645 58 A CB -0.117 18.967 19.000 0.139 0.000 0.816 58 A HN 0.683 nan 8.150 nan 0.000 0.447 59 D N -3.824 116.575 120.400 -0.001 0.000 2.503 59 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 59 D C 0.354 176.340 176.300 -0.523 0.000 1.183 59 D CA 0.143 54.051 54.000 -0.153 0.000 0.827 59 D CB -0.601 40.135 40.800 -0.107 0.000 1.034 59 D HN 0.130 nan 8.370 nan 0.000 0.510 60 N N 0.185 118.475 118.700 -0.683 0.000 2.782 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 60 N C -1.184 174.091 175.510 -0.391 0.000 1.101 60 N CA 0.786 53.423 53.050 -0.689 0.000 0.764 60 N CB -1.130 36.616 38.487 -1.235 0.000 1.122 60 N HN 0.544 nan 8.380 nan 0.000 0.561 61 Q N -0.405 119.081 119.800 -0.523 0.000 2.325 61 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 61 Q C -0.853 174.828 176.000 -0.532 0.000 1.020 61 Q CA -0.459 55.172 55.803 -0.285 0.000 0.785 61 Q CB 0.809 29.550 28.738 0.005 0.000 1.259 61 Q HN 0.224 nan 8.270 nan 0.000 0.452 62 F N 2.239 121.919 119.950 -0.450 0.000 2.438 62 F HA 0.329 4.856 4.527 -0.000 0.000 0.315 62 F C -0.095 175.426 175.800 -0.464 0.000 1.258 62 F CA -0.440 57.357 58.000 -0.339 0.000 1.180 62 F CB 0.222 39.027 39.000 -0.325 0.000 1.412 62 F HN 0.543 nan 8.300 nan 0.000 0.544 63 F N 0.574 120.586 119.950 0.103 0.000 2.678 63 F HA 0.444 4.971 4.527 0.000 0.000 0.305 63 F C 1.369 177.221 175.800 0.087 0.000 1.090 63 F CA -0.565 57.479 58.000 0.073 0.000 1.272 63 F CB -0.194 38.827 39.000 0.034 0.000 1.060 63 F HN 0.214 nan 8.300 nan 0.000 0.576 64 A N 0.243 123.211 122.820 0.246 0.000 2.371 64 A HA 0.380 4.700 4.320 -0.000 0.000 0.257 64 A C 1.570 179.298 177.584 0.240 0.000 1.089 64 A CA 0.349 52.525 52.037 0.231 0.000 0.794 64 A CB 0.275 19.420 19.000 0.240 0.000 1.029 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 1.038 116.875 115.700 0.227 0.000 2.383 65 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 65 S C 1.668 176.449 174.600 0.302 0.000 1.030 65 S CA 1.907 60.241 58.200 0.223 0.000 1.002 65 S CB -0.758 62.562 63.200 0.201 0.000 0.829 65 S HN 0.837 nan 8.310 nan 0.000 0.467 66 Y N 2.848 123.294 120.300 0.244 0.000 2.333 66 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 66 Y C 1.452 177.666 175.900 0.522 0.000 1.144 66 Y CA 1.535 59.850 58.100 0.359 0.000 1.228 66 Y CB -0.349 38.255 38.460 0.240 0.000 0.985 66 Y HN 0.250 nan 8.280 nan 0.000 0.542 67 D N -0.359 120.292 120.400 0.419 0.000 2.234 67 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 67 D C 2.314 178.549 176.300 -0.109 0.000 0.962 67 D CA 1.006 55.136 54.000 0.216 0.000 0.855 67 D CB -0.565 40.406 40.800 0.286 0.000 0.951 67 D HN 0.411 nan 8.370 nan 0.000 0.500 68 A N 2.018 124.824 122.820 -0.023 0.000 1.896 68 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 68 A C -0.151 177.306 177.584 -0.212 0.000 1.206 68 A CA 1.871 53.848 52.037 -0.100 0.000 0.647 68 A CB -1.698 17.297 19.000 -0.009 0.000 0.828 68 A HN 0.212 nan 8.150 nan 0.000 0.455 69 P HA -0.075 nan 4.420 nan 0.000 0.218 69 P C 1.650 178.698 177.300 -0.419 0.000 1.149 69 P CA 1.811 64.719 63.100 -0.320 0.000 0.817 69 P CB -0.109 31.342 31.700 -0.415 0.000 0.785 70 A N -0.650 121.817 122.820 -0.589 0.000 1.898 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 70 A C 2.316 179.538 177.584 -0.603 0.000 1.181 70 A CA 1.526 53.114 52.037 -0.750 0.000 0.620 70 A CB -1.656 16.363 19.000 -1.636 0.000 0.819 70 A HN -0.001 nan 8.150 nan 0.000 0.442 71 V N 0.765 120.333 119.914 -0.575 0.000 2.287 71 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 71 V C 2.204 178.075 176.094 -0.373 0.000 1.053 71 V CA 2.462 64.467 62.300 -0.493 0.000 1.027 71 V CB -0.763 30.803 31.823 -0.429 0.000 0.646 71 V HN 0.502 nan 8.190 nan 0.000 0.447 72 D N -0.018 120.161 120.400 -0.369 0.000 2.144 72 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 72 D C 2.215 178.351 176.300 -0.274 0.000 0.978 72 D CA 1.508 55.260 54.000 -0.413 0.000 0.833 72 D CB -0.301 40.349 40.800 -0.249 0.000 0.961 72 D HN 0.429 nan 8.370 nan 0.000 0.470 73 A N 0.242 122.908 122.820 -0.257 0.000 1.902 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 73 A C 2.049 179.609 177.584 -0.040 0.000 1.181 73 A CA 1.812 53.723 52.037 -0.210 0.000 0.623 73 A CB -0.795 18.052 19.000 -0.255 0.000 0.818 73 A HN 0.267 nan 8.150 nan 0.000 0.443 74 H N -2.396 116.560 119.070 -0.189 0.000 2.299 74 H HA -0.146 4.410 4.556 -0.000 0.000 0.302 74 H C 1.863 177.119 175.328 -0.120 0.000 1.078 74 H CA 2.197 58.152 56.048 -0.156 0.000 1.323 74 H CB -0.422 29.181 29.762 -0.265 0.000 1.381 74 H HN 0.554 nan 8.280 nan 0.000 0.498 75 Y N -0.423 119.727 120.300 -0.251 0.000 2.145 75 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 75 Y C 1.693 177.483 175.900 -0.183 0.000 1.145 75 Y CA 1.698 59.615 58.100 -0.305 0.000 1.148 75 Y CB -0.435 37.752 38.460 -0.455 0.000 0.981 75 Y HN 0.232 nan 8.280 nan 0.000 0.507 76 Y N -0.408 119.942 120.300 0.083 0.000 2.352 76 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 76 Y C 2.518 178.418 175.900 0.000 0.000 1.136 76 Y CA 0.455 58.578 58.100 0.039 0.000 1.227 76 Y CB -1.276 37.219 38.460 0.060 0.000 0.991 76 Y HN 0.252 nan 8.280 nan 0.000 0.545 77 A N -0.000 122.893 122.820 0.122 0.000 1.930 77 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 77 A C 2.640 180.263 177.584 0.064 0.000 1.175 77 A CA 1.624 53.732 52.037 0.119 0.000 0.627 77 A CB -1.308 17.748 19.000 0.093 0.000 0.815 77 A HN 0.433 nan 8.150 nan 0.000 0.443 78 G N -0.515 108.226 108.800 -0.097 0.000 2.402 78 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 78 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 78 G C 1.494 176.385 174.900 -0.015 0.000 1.162 78 G CA 1.196 46.211 45.100 -0.141 0.000 0.777 78 G HN 0.301 nan 8.290 nan 0.000 0.539 79 V N 1.119 121.002 119.914 -0.051 0.000 2.343 79 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 79 V C 3.156 179.371 176.094 0.202 0.000 1.051 79 V CA 2.338 64.693 62.300 0.091 0.000 1.036 79 V CB -0.927 30.980 31.823 0.139 0.000 0.654 79 V HN 0.387 nan 8.190 nan 0.000 0.451 80 T N -0.857 113.813 114.554 0.193 0.000 2.821 80 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 80 T C 1.753 176.631 174.700 0.298 0.000 1.046 80 T CA 1.962 64.195 62.100 0.222 0.000 1.139 80 T CB -0.384 68.628 68.868 0.240 0.000 0.871 80 T HN 0.591 nan 8.240 nan 0.000 0.454 81 Y N 2.458 122.845 120.300 0.146 0.000 2.181 81 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 81 Y C 1.941 177.885 175.900 0.074 0.000 1.146 81 Y CA 1.449 59.619 58.100 0.117 0.000 1.164 81 Y CB -0.457 38.026 38.460 0.038 0.000 0.982 81 Y HN 0.111 nan 8.280 nan 0.000 0.515 82 D N -0.785 119.779 120.400 0.274 0.000 2.117 82 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 82 D C 1.933 178.162 176.300 -0.117 0.000 0.987 82 D CA 1.725 55.815 54.000 0.151 0.000 0.829 82 D CB -0.893 40.057 40.800 0.250 0.000 0.961 82 D HN 0.523 nan 8.370 nan 0.000 0.460 83 Y N 0.500 120.569 120.300 -0.386 0.000 2.097 83 Y HA -0.331 4.218 4.550 -0.000 0.000 0.282 83 Y C 2.130 177.678 175.900 -0.586 0.000 1.152 83 Y CA 1.634 59.209 58.100 -0.875 0.000 1.136 83 Y CB -0.733 37.237 38.460 -0.816 0.000 0.975 83 Y HN -0.046 nan 8.280 nan 0.000 0.498 84 Y N 0.711 120.791 120.300 -0.367 0.000 2.224 84 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 84 Y C 2.678 178.290 175.900 -0.480 0.000 1.146 84 Y CA 2.061 59.911 58.100 -0.416 0.000 1.182 84 Y CB -0.484 37.831 38.460 -0.242 0.000 0.983 84 Y HN 0.176 nan 8.280 nan 0.000 0.524 85 K N -0.042 120.153 120.400 -0.342 0.000 2.031 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 85 K C 1.654 178.089 176.600 -0.275 0.000 1.049 85 K CA 1.458 57.550 56.287 -0.324 0.000 0.939 85 K CB -0.039 32.249 32.500 -0.353 0.000 0.717 85 K HN 0.205 nan 8.250 nan 0.000 0.438 86 N N 0.287 118.815 118.700 -0.288 0.000 2.216 86 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 86 N C 1.752 177.051 175.510 -0.351 0.000 1.017 86 N CA 1.065 53.974 53.050 -0.236 0.000 0.861 86 N CB 0.086 38.507 38.487 -0.110 0.000 0.986 86 N HN 0.045 nan 8.380 nan 0.000 0.428 87 V N 0.294 119.825 119.914 -0.637 0.000 2.685 87 V HA -0.016 4.104 4.120 -0.000 0.000 0.244 87 V C 1.182 176.721 176.094 -0.925 0.000 1.054 87 V CA 1.050 62.849 62.300 -0.834 0.000 1.076 87 V CB -0.231 30.801 31.823 -1.320 0.000 0.725 87 V HN 0.335 nan 8.190 nan 0.000 0.467 88 H N -0.743 117.966 119.070 -0.602 0.000 2.755 88 H HA 0.258 4.814 4.556 0.000 0.000 0.273 88 H C 0.934 176.017 175.328 -0.409 0.000 1.055 88 H CA 0.224 55.893 56.048 -0.632 0.000 1.191 88 H CB 0.086 29.145 29.762 -1.170 0.000 1.536 88 H HN 0.461 nan 8.280 nan 0.000 0.529 89 N N 1.485 120.044 118.700 -0.236 0.000 2.735 89 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 89 N C -0.312 175.129 175.510 -0.115 0.000 1.083 89 N CA 0.304 53.264 53.050 -0.151 0.000 0.703 89 N CB -0.784 37.645 38.487 -0.098 0.000 1.005 89 N HN 0.376 nan 8.380 nan 0.000 0.550 90 R N 0.688 121.103 120.500 -0.142 0.000 2.387 90 R HA 0.433 4.773 4.340 -0.000 0.000 0.314 90 R C -0.512 175.657 176.300 -0.218 0.000 0.958 90 R CA -0.726 55.307 56.100 -0.112 0.000 0.846 90 R CB 0.640 30.914 30.300 -0.043 0.000 1.147 90 R HN 0.230 nan 8.270 nan 0.000 0.447 91 L N 4.338 125.441 121.223 -0.200 0.000 2.282 91 L HA 0.224 4.564 4.340 -0.000 0.000 0.287 91 L C 0.461 177.180 176.870 -0.251 0.000 1.075 91 L CA 0.023 54.722 54.840 -0.236 0.000 0.839 91 L CB 0.887 42.882 42.059 -0.106 0.000 1.219 91 L HN 0.963 nan 8.230 nan 0.000 0.434 92 S N 1.863 117.354 115.700 -0.349 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.869 175.262 174.600 -0.345 0.000 2.340 92 S CA 1.075 59.135 58.200 -0.233 0.000 2.517 92 S CB -0.395 62.685 63.200 -0.199 0.000 0.329 92 S HN 0.718 nan 8.310 nan 0.000 1.795 93 Y N 0.978 121.109 120.300 -0.281 0.000 2.373 93 Y HA 0.155 4.704 4.550 -0.000 0.000 0.293 93 Y C 1.842 177.456 175.900 -0.476 0.000 1.129 93 Y CA 1.372 59.222 58.100 -0.415 0.000 1.226 93 Y CB -0.560 37.650 38.460 -0.416 0.000 1.000 93 Y HN 0.622 nan 8.280 nan 0.000 0.549 94 D N -0.655 119.299 120.400 -0.742 0.000 2.349 94 D HA 0.151 4.791 4.640 -0.000 0.000 0.214 94 D C 1.822 177.936 176.300 -0.311 0.000 1.063 94 D CA 0.518 54.117 54.000 -0.668 0.000 0.847 94 D CB -0.038 40.205 40.800 -0.928 0.000 0.933 94 D HN 0.514 nan 8.370 nan 0.000 0.513 95 G N 1.063 109.694 108.800 -0.281 0.000 2.179 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G C 0.571 175.386 174.900 -0.142 0.000 0.977 95 G CA 0.345 45.343 45.100 -0.168 0.000 0.641 95 G HN 0.525 nan 8.290 nan 0.000 0.533 96 N N 0.499 119.091 118.700 -0.181 0.000 2.433 96 N HA 0.213 4.953 4.740 -0.000 0.000 0.270 96 N C 0.525 175.964 175.510 -0.119 0.000 1.354 96 N CA 0.301 53.278 53.050 -0.121 0.000 0.889 96 N CB -0.557 37.874 38.487 -0.095 0.000 1.285 96 N HN 0.425 nan 8.380 nan 0.000 0.503 97 N N -0.469 118.155 118.700 -0.127 0.000 2.754 97 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 97 N C -0.655 174.792 175.510 -0.105 0.000 1.093 97 N CA 0.360 53.380 53.050 -0.049 0.000 0.699 97 N CB -0.775 37.724 38.487 0.019 0.000 1.016 97 N HN 0.401 nan 8.380 nan 0.000 0.552 98 A N 0.359 123.001 122.820 -0.297 0.000 2.531 98 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 98 A C 1.004 178.509 177.584 -0.131 0.000 1.062 98 A CA 0.478 52.329 52.037 -0.310 0.000 0.760 98 A CB 0.316 18.888 19.000 -0.713 0.000 0.995 98 A HN 0.522 nan 8.150 nan 0.000 0.501 99 A N 2.298 125.161 122.820 0.072 0.000 2.511 99 A HA 0.463 4.782 4.320 -0.000 0.000 0.242 99 A C 0.121 177.932 177.584 0.378 0.000 1.069 99 A CA 0.071 52.263 52.037 0.257 0.000 0.763 99 A CB -0.224 18.966 19.000 0.317 0.000 1.001 99 A HN 0.731 nan 8.150 nan 0.000 0.498 100 I N 2.708 123.532 120.570 0.423 0.000 2.321 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 100 I C 0.351 176.757 176.117 0.481 0.000 0.998 100 I CA -0.079 61.514 61.300 0.488 0.000 1.227 100 I CB 1.135 39.361 38.000 0.378 0.000 1.368 100 I HN 0.682 nan 8.210 nan 0.000 0.466 101 R N 4.315 125.080 120.500 0.442 0.000 2.599 101 R HA 0.696 5.036 4.340 -0.000 0.000 0.295 101 R C -1.089 175.413 176.300 0.337 0.000 0.963 101 R CA -0.670 55.693 56.100 0.439 0.000 0.883 101 R CB 2.320 32.807 30.300 0.312 0.000 1.171 101 R HN 0.511 nan 8.270 nan 0.000 0.450 102 S N 0.542 116.486 115.700 0.406 0.000 2.536 102 S HA 0.486 4.956 4.470 -0.000 0.000 0.287 102 S C -0.964 173.852 174.600 0.361 0.000 1.101 102 S CA -0.769 57.631 58.200 0.334 0.000 0.950 102 S CB 2.215 65.660 63.200 0.408 0.000 1.056 102 S HN 0.462 nan 8.310 nan 0.000 0.481 103 S N 1.671 117.504 115.700 0.221 0.000 2.502 103 S HA 0.740 5.210 4.470 -0.000 0.000 0.304 103 S C -0.093 174.653 174.600 0.243 0.000 1.097 103 S CA -0.745 57.599 58.200 0.239 0.000 1.045 103 S CB 1.413 64.674 63.200 0.102 0.000 1.019 103 S HN 0.686 nan 8.310 nan 0.000 0.481 104 V N 0.264 120.329 119.914 0.252 0.000 3.166 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.317 104 V C 0.022 176.227 176.094 0.185 0.000 1.136 104 V CA -0.773 61.614 62.300 0.145 0.000 1.035 104 V CB 0.745 32.504 31.823 -0.107 0.000 1.110 104 V HN 0.986 nan 8.190 nan 0.000 0.450 105 H N -1.406 117.781 119.070 0.194 0.000 2.791 105 H HA -0.210 4.346 4.556 -0.000 0.000 0.302 105 H C -0.530 174.944 175.328 0.243 0.000 1.198 105 H CA 1.176 57.324 56.048 0.167 0.000 1.145 105 H CB -1.694 28.017 29.762 -0.085 0.000 1.385 105 H HN 0.932 nan 8.280 nan 0.000 0.409 106 Y N 1.141 121.578 120.300 0.227 0.000 2.436 106 Y HA 0.335 4.885 4.550 -0.000 0.000 0.336 106 Y C 1.142 177.121 175.900 0.131 0.000 1.049 106 Y CA 1.143 59.318 58.100 0.125 0.000 1.294 106 Y CB 0.624 39.098 38.460 0.023 0.000 1.179 106 Y HN 0.509 nan 8.280 nan 0.000 0.520 107 S N 3.562 119.029 115.700 -0.388 0.000 3.307 107 S HA -0.267 4.203 4.470 -0.000 0.000 0.634 107 S C -0.947 173.701 174.600 0.081 0.000 2.711 107 S CA 0.907 58.933 58.200 -0.291 0.000 2.940 107 S CB -0.646 62.210 63.200 -0.572 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.210 120.048 119.800 0.064 0.000 2.330 108 Q HA 0.518 4.858 4.340 -0.000 0.000 0.269 108 Q C 0.581 176.664 176.000 0.139 0.000 1.022 108 Q CA -0.099 55.748 55.803 0.074 0.000 0.796 108 Q CB 1.572 30.293 28.738 -0.029 0.000 1.271 108 Q HN 1.722 nan 8.270 nan 0.000 0.450 109 G N 1.914 110.811 108.800 0.161 0.000 2.341 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 109 G C -0.605 174.442 174.900 0.245 0.000 1.021 109 G CA 0.349 45.554 45.100 0.174 0.000 0.905 109 G HN 0.610 nan 8.290 nan 0.000 0.508 110 Y N 1.124 121.519 120.300 0.157 0.000 2.436 110 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 110 Y C 0.593 176.593 175.900 0.167 0.000 1.008 110 Y CA -1.298 56.910 58.100 0.180 0.000 1.241 110 Y CB 0.531 39.148 38.460 0.261 0.000 1.153 110 Y HN 0.160 nan 8.280 nan 0.000 0.521 111 N N 5.746 124.334 118.700 -0.187 0.000 3.250 111 N HA 0.072 4.812 4.740 -0.000 0.000 0.307 111 N C -1.012 174.213 175.510 -0.475 0.000 1.355 111 N CA 0.012 52.968 53.050 -0.157 0.000 1.192 111 N CB -0.400 38.178 38.487 0.152 0.000 1.478 111 N HN 0.661 nan 8.380 nan 0.000 0.543 112 N N -0.432 117.921 118.700 -0.579 0.000 2.961 112 N HA 0.632 5.372 4.740 -0.000 0.000 0.245 112 N C -2.017 173.468 175.510 -0.041 0.000 1.404 112 N CA -0.595 52.194 53.050 -0.435 0.000 0.880 112 N CB 1.521 39.639 38.487 -0.615 0.000 1.461 112 N HN 0.092 nan 8.380 nan 0.000 0.510 113 A N 0.719 123.564 122.820 0.042 0.000 2.515 113 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 113 A C -1.666 176.009 177.584 0.152 0.000 1.059 113 A CA -0.498 51.542 52.037 0.005 0.000 0.698 113 A CB 0.551 19.525 19.000 -0.043 0.000 1.289 113 A HN 0.804 nan 8.150 nan 0.000 0.404 114 F N -1.533 118.311 119.950 -0.176 0.000 2.773 114 F HA 0.725 5.252 4.527 -0.000 0.000 0.314 114 F C -1.437 174.327 175.800 -0.059 0.000 1.160 114 F CA -1.399 56.559 58.000 -0.069 0.000 0.920 114 F CB 1.048 40.004 39.000 -0.074 0.000 1.323 114 F HN 0.791 nan 8.300 nan 0.000 0.457 115 W N 4.692 126.008 121.300 0.025 0.000 2.376 115 W HA 0.332 4.992 4.660 0.000 0.000 0.312 115 W C -0.648 175.895 176.519 0.041 0.000 1.060 115 W CA -0.709 56.589 57.345 -0.078 0.000 1.221 115 W CB 1.844 31.275 29.460 -0.049 0.000 1.281 115 W HN 0.835 nan 8.180 nan 0.000 0.456 116 N N 4.135 122.510 118.700 -0.543 0.000 2.276 116 N HA 0.126 4.866 4.740 -0.000 0.000 0.212 116 N C 1.065 176.235 175.510 -0.567 0.000 1.127 116 N CA 0.533 53.384 53.050 -0.332 0.000 0.834 116 N CB 0.206 38.614 38.487 -0.132 0.000 1.014 116 N HN 0.805 nan 8.380 nan 0.000 0.491 117 G N -1.167 106.975 108.800 -1.097 0.000 2.234 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 117 G C 0.748 175.293 174.900 -0.591 0.000 0.997 117 G CA 0.379 45.154 45.100 -0.542 0.000 0.623 117 G HN 0.449 nan 8.290 nan 0.000 0.514 118 S N -0.591 114.489 115.700 -1.034 0.000 2.648 118 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 118 S C 0.346 174.446 174.600 -0.834 0.000 1.082 118 S CA 0.982 58.795 58.200 -0.645 0.000 1.116 118 S CB 0.822 63.830 63.200 -0.320 0.000 1.040 118 S HN 1.213 nan 8.310 nan 0.000 0.572 119 Q N -0.161 118.918 119.800 -1.202 0.000 2.685 119 Q HA 0.624 4.964 4.340 -0.000 0.000 0.301 119 Q C -1.626 174.078 176.000 -0.494 0.000 0.924 119 Q CA -0.949 54.489 55.803 -0.609 0.000 0.755 119 Q CB 0.903 29.452 28.738 -0.314 0.000 1.470 119 Q HN 0.075 nan 8.270 nan 0.000 0.434 120 M N 1.217 120.763 119.600 -0.090 0.000 2.367 120 M HA 0.638 5.118 4.480 -0.000 0.000 0.339 120 M C -1.065 174.949 176.300 -0.477 0.000 1.177 120 M CA -0.953 54.240 55.300 -0.179 0.000 1.068 120 M CB 1.999 34.624 32.600 0.041 0.000 1.602 120 M HN 0.482 nan 8.290 nan 0.000 0.457 121 V N 2.570 121.932 119.914 -0.921 0.000 2.638 121 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 121 V C -1.594 173.928 176.094 -0.953 0.000 1.052 121 V CA -0.789 60.925 62.300 -0.976 0.000 0.885 121 V CB 1.900 32.713 31.823 -1.682 0.000 0.999 121 V HN 0.659 nan 8.190 nan 0.000 0.424 122 Y N 1.762 121.963 120.300 -0.164 0.000 2.361 122 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 122 Y C 0.765 176.768 175.900 0.171 0.000 0.965 122 Y CA -0.455 57.646 58.100 0.003 0.000 1.091 122 Y CB 2.252 40.709 38.460 -0.005 0.000 1.182 122 Y HN 0.773 nan 8.280 nan 0.000 0.450 123 G N 0.913 109.979 108.800 0.444 0.000 2.547 123 G HA2 0.167 4.127 3.960 -0.000 0.000 0.291 123 G HA3 0.167 4.127 3.960 -0.000 0.000 0.291 123 G C 0.017 175.120 174.900 0.339 0.000 1.211 123 G CA -0.477 44.947 45.100 0.541 0.000 0.950 123 G HN 0.658 nan 8.290 nan 0.000 0.504 124 D N -0.465 120.141 120.400 0.343 0.000 2.350 124 D HA 0.241 4.881 4.640 -0.000 0.000 0.213 124 D C 1.564 178.007 176.300 0.238 0.000 1.031 124 D CA 1.227 55.392 54.000 0.276 0.000 0.861 124 D CB 0.387 41.405 40.800 0.363 0.000 0.926 124 D HN 0.900 nan 8.370 nan 0.000 0.520 125 G N 2.091 111.035 108.800 0.239 0.000 2.795 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.664 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.664 125 G C 0.099 175.122 174.900 0.204 0.000 1.381 125 G CA 0.032 45.273 45.100 0.235 0.000 0.853 125 G HN 0.183 nan 8.290 nan 0.000 0.545 126 D N -0.849 119.660 120.400 0.181 0.000 2.349 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.214 126 D C 1.878 178.234 176.300 0.095 0.000 1.063 126 D CA 1.169 55.243 54.000 0.124 0.000 0.847 126 D CB -0.041 40.819 40.800 0.100 0.000 0.933 126 D HN 2.194 nan 8.370 nan 0.000 0.513 127 G N -0.199 108.665 108.800 0.107 0.000 2.205 127 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 127 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 127 G C 1.150 176.065 174.900 0.025 0.000 0.980 127 G CA 0.551 45.695 45.100 0.072 0.000 0.632 127 G HN 0.354 nan 8.290 nan 0.000 0.533 128 Q N -0.953 118.851 119.800 0.007 0.000 2.606 128 Q HA 0.136 4.476 4.340 -0.000 0.000 0.215 128 Q C 2.569 178.484 176.000 -0.142 0.000 0.908 128 Q CA 1.594 57.365 55.803 -0.054 0.000 0.908 128 Q CB -0.417 28.298 28.738 -0.039 0.000 1.120 128 Q HN 0.440 nan 8.270 nan 0.000 0.628 129 T N 0.405 114.887 114.554 -0.121 0.000 2.894 129 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 129 T C 0.079 174.504 174.700 -0.459 0.000 1.043 129 T CA 0.958 62.880 62.100 -0.297 0.000 1.141 129 T CB 0.077 68.888 68.868 -0.095 0.000 0.873 129 T HN -0.066 nan 8.240 nan 0.000 0.449 130 F N -0.095 119.854 119.950 -0.001 0.000 2.613 130 F HA 0.573 5.100 4.527 -0.000 0.000 0.310 130 F C -0.334 175.497 175.800 0.052 0.000 1.085 130 F CA -1.899 56.132 58.000 0.052 0.000 0.945 130 F CB 1.537 40.592 39.000 0.091 0.000 1.298 130 F HN -0.051 nan 8.300 nan 0.000 0.455 131 I N -0.849 119.903 120.570 0.304 0.000 3.076 131 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 131 I C -2.673 173.567 176.117 0.204 0.000 1.053 131 I CA -3.035 58.383 61.300 0.197 0.000 1.048 131 I CB 1.312 39.392 38.000 0.134 0.000 1.264 131 I HN 0.233 nan 8.210 nan 0.000 0.498 132 P HA -0.032 nan 4.420 nan 0.000 0.255 132 P C 0.344 177.697 177.300 0.087 0.000 1.161 132 P CA 0.299 63.464 63.100 0.109 0.000 0.768 132 P CB 0.217 31.948 31.700 0.051 0.000 0.746 133 L N 3.509 124.787 121.223 0.092 0.000 2.187 133 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 133 L C 2.169 179.060 176.870 0.034 0.000 1.100 133 L CA 2.119 57.007 54.840 0.080 0.000 0.765 133 L CB -1.238 40.872 42.059 0.084 0.000 0.904 133 L HN 0.371 nan 8.230 nan 0.000 0.437 134 S N -1.366 114.241 115.700 -0.155 0.000 2.555 134 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 134 S C 1.966 176.535 174.600 -0.053 0.000 0.978 134 S CA 0.504 58.461 58.200 -0.405 0.000 0.934 134 S CB -0.731 62.039 63.200 -0.715 0.000 0.766 134 S HN 0.403 nan 8.310 nan 0.000 0.533 135 G N 1.032 109.843 108.800 0.018 0.000 2.744 135 G HA2 0.362 4.322 3.960 -0.000 0.000 0.211 135 G HA3 0.362 4.322 3.960 -0.000 0.000 0.211 135 G C 0.503 175.470 174.900 0.112 0.000 1.143 135 G CA 0.134 45.301 45.100 0.113 0.000 0.788 135 G HN 0.677 nan 8.290 nan 0.000 0.534 136 G N -0.143 108.673 108.800 0.027 0.000 2.384 136 G HA2 0.437 4.397 3.960 -0.000 0.000 0.316 136 G HA3 0.437 4.397 3.960 -0.000 0.000 0.316 136 G C 0.623 175.382 174.900 -0.235 0.000 1.160 136 G CA -0.686 44.372 45.100 -0.071 0.000 0.936 136 G HN 0.120 nan 8.290 nan 0.000 0.455 137 I N 1.834 122.090 120.570 -0.522 0.000 2.394 137 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 137 I C 2.174 178.133 176.117 -0.264 0.000 1.136 137 I CA 1.611 62.502 61.300 -0.682 0.000 1.425 137 I CB 0.225 37.725 38.000 -0.833 0.000 1.079 137 I HN 0.594 nan 8.210 nan 0.000 0.425 138 D N 0.106 120.401 120.400 -0.176 0.000 2.269 138 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 138 D C 2.017 178.333 176.300 0.027 0.000 0.963 138 D CA 0.977 54.933 54.000 -0.072 0.000 0.864 138 D CB -0.779 39.977 40.800 -0.073 0.000 0.936 138 D HN 0.284 nan 8.370 nan 0.000 0.505 139 V N 0.569 120.495 119.914 0.021 0.000 2.283 139 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 139 V C 2.783 179.004 176.094 0.211 0.000 1.039 139 V CA 1.165 63.521 62.300 0.093 0.000 1.016 139 V CB -0.384 31.492 31.823 0.089 0.000 0.650 139 V HN 0.125 nan 8.190 nan 0.000 0.449 140 V N 0.518 120.542 119.914 0.183 0.000 2.287 140 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 140 V C 2.722 178.956 176.094 0.234 0.000 1.053 140 V CA 2.175 64.642 62.300 0.278 0.000 1.027 140 V CB -1.165 30.774 31.823 0.194 0.000 0.646 140 V HN 0.558 nan 8.190 nan 0.000 0.447 141 A N -0.769 122.136 122.820 0.142 0.000 1.969 141 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 141 A C 2.075 179.752 177.584 0.155 0.000 1.169 141 A CA 2.123 54.240 52.037 0.133 0.000 0.635 141 A CB -0.856 18.165 19.000 0.035 0.000 0.810 141 A HN 0.794 nan 8.150 nan 0.000 0.445 142 H N -0.361 118.746 119.070 0.061 0.000 2.321 142 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 142 H C 1.950 177.278 175.328 -0.000 0.000 1.087 142 H CA 1.844 57.905 56.048 0.022 0.000 1.319 142 H CB 0.138 29.930 29.762 0.050 0.000 1.379 142 H HN 0.375 nan 8.280 nan 0.000 0.501 143 E N 0.327 120.719 120.200 0.320 0.000 2.072 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 143 E C 2.306 178.961 176.600 0.092 0.000 0.985 143 E CA 0.581 57.161 56.400 0.301 0.000 0.801 143 E CB -0.450 29.409 29.700 0.265 0.000 0.750 143 E HN 0.402 nan 8.360 nan 0.000 0.452 144 L N 1.213 122.477 121.223 0.068 0.000 2.201 144 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 144 L C 2.014 178.759 176.870 -0.208 0.000 1.105 144 L CA 1.614 56.409 54.840 -0.075 0.000 0.775 144 L CB -0.719 41.393 42.059 0.089 0.000 0.913 144 L HN 0.025 nan 8.230 nan 0.000 0.440 145 T N -1.742 112.748 114.554 -0.106 0.000 2.915 145 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 145 T C 1.699 176.246 174.700 -0.256 0.000 1.071 145 T CA 0.998 63.012 62.100 -0.143 0.000 1.132 145 T CB -0.347 68.513 68.868 -0.014 0.000 0.878 145 T HN 0.406 nan 8.240 nan 0.000 0.479 146 H N 1.076 119.981 119.070 -0.275 0.000 2.387 146 H HA 0.116 4.672 4.556 0.000 0.000 0.299 146 H C 2.542 177.531 175.328 -0.566 0.000 1.090 146 H CA 1.283 57.145 56.048 -0.309 0.000 1.332 146 H CB -0.439 29.199 29.762 -0.207 0.000 1.386 146 H HN 0.403 nan 8.280 nan 0.000 0.516 147 A N 0.418 122.698 122.820 -0.901 0.000 1.898 147 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 147 A C 2.839 180.201 177.584 -0.370 0.000 1.181 147 A CA 1.424 52.736 52.037 -1.207 0.000 0.620 147 A CB -0.766 16.979 19.000 -2.091 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.256 119.463 119.914 -0.324 0.000 2.295 148 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 148 V C 2.750 178.786 176.094 -0.096 0.000 1.049 148 V CA 2.508 64.683 62.300 -0.208 0.000 1.024 148 V CB -1.270 30.313 31.823 -0.400 0.000 0.648 148 V HN 0.598 nan 8.190 nan 0.000 0.447 149 T N -0.426 114.069 114.554 -0.098 0.000 2.746 149 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 149 T C 1.649 176.351 174.700 0.003 0.000 1.039 149 T CA 1.718 63.804 62.100 -0.024 0.000 1.142 149 T CB -0.419 68.469 68.868 0.032 0.000 0.866 149 T HN 0.458 nan 8.240 nan 0.000 0.444 150 D N 0.167 120.563 120.400 -0.007 0.000 2.149 150 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 150 D C 1.398 177.653 176.300 -0.076 0.000 0.990 150 D CA 1.106 55.093 54.000 -0.021 0.000 0.839 150 D CB -0.262 40.535 40.800 -0.004 0.000 0.948 150 D HN 0.490 nan 8.370 nan 0.000 0.460 151 Y N -0.092 120.197 120.300 -0.019 0.000 2.511 151 Y HA 0.039 4.589 4.550 0.000 0.000 0.279 151 Y C 2.027 177.906 175.900 -0.035 0.000 1.157 151 Y CA 0.701 58.803 58.100 0.004 0.000 1.300 151 Y CB 0.238 38.721 38.460 0.037 0.000 1.052 151 Y HN 0.037 nan 8.280 nan 0.000 0.529 152 T N -4.528 110.056 114.554 0.050 0.000 3.066 152 T HA 0.330 4.680 4.350 -0.000 0.000 0.176 152 T C 2.158 176.840 174.700 -0.031 0.000 0.826 152 T CA 0.366 62.454 62.100 -0.020 0.000 1.280 152 T CB -0.785 68.027 68.868 -0.093 0.000 2.214 152 T HN -0.086 nan 8.240 nan 0.000 0.399 153 A N 1.151 123.951 122.820 -0.034 0.000 1.940 153 A HA 0.354 4.674 4.320 -0.000 0.000 0.219 153 A C 2.224 179.812 177.584 0.007 0.000 1.176 153 A CA 1.992 54.022 52.037 -0.011 0.000 0.631 153 A CB -1.779 17.227 19.000 0.010 0.000 0.814 153 A HN 2.066 nan 8.150 nan 0.000 0.446 154 G N -1.434 107.373 108.800 0.012 0.000 2.176 154 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 154 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 154 G C 0.044 174.973 174.900 0.048 0.000 1.024 154 G CA 0.210 45.319 45.100 0.015 0.000 0.755 154 G HN 0.570 nan 8.290 nan 0.000 0.507 155 L N 0.199 121.468 121.223 0.076 0.000 2.667 155 L HA 0.096 4.436 4.340 -0.000 0.000 0.278 155 L C 1.567 178.518 176.870 0.135 0.000 1.217 155 L CA 0.060 54.965 54.840 0.108 0.000 0.935 155 L CB 0.206 42.349 42.059 0.141 0.000 1.193 155 L HN 0.202 nan 8.230 nan 0.000 0.493 156 I N 3.464 124.103 120.570 0.114 0.000 2.710 156 I HA -0.159 4.011 4.170 -0.000 0.000 0.286 156 I C 0.281 176.512 176.117 0.189 0.000 1.181 156 I CA 0.116 61.492 61.300 0.127 0.000 1.430 156 I CB 0.128 38.178 38.000 0.083 0.000 1.367 156 I HN 0.450 nan 8.210 nan 0.000 0.577 157 Y N 6.377 126.701 120.300 0.041 0.000 2.971 157 Y HA 0.189 4.738 4.550 -0.000 0.000 0.384 157 Y C 0.284 176.210 175.900 0.042 0.000 1.166 157 Y CA 0.252 58.377 58.100 0.041 0.000 1.973 157 Y CB -0.365 38.110 38.460 0.025 0.000 2.082 157 Y HN 0.506 nan 8.280 nan 0.000 0.420 158 Q N 1.595 121.384 119.800 -0.019 0.000 2.426 158 Q HA 0.271 4.611 4.340 -0.000 0.000 0.278 158 Q C -0.355 175.623 176.000 -0.037 0.000 1.007 158 Q CA -0.716 55.062 55.803 -0.042 0.000 0.850 158 Q CB 1.149 29.896 28.738 0.016 0.000 1.427 158 Q HN 0.481 nan 8.270 nan 0.000 0.391 159 N N 1.209 119.883 118.700 -0.044 0.000 1.189 159 N HA -0.313 4.427 4.740 -0.000 0.000 0.105 159 N C 0.477 175.961 175.510 -0.043 0.000 0.794 159 N CA 1.718 54.740 53.050 -0.046 0.000 0.837 159 N CB -0.633 37.824 38.487 -0.049 0.000 0.971 159 N HN 0.824 nan 8.380 nan 0.000 0.657 160 E N 0.543 120.692 120.200 -0.085 0.000 2.110 160 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 160 E C 1.982 178.677 176.600 0.158 0.000 0.988 160 E CA 1.749 58.095 56.400 -0.091 0.000 0.804 160 E CB -0.158 29.354 29.700 -0.314 0.000 0.745 160 E HN 0.615 nan 8.360 nan 0.000 0.458 161 S N 0.083 115.846 115.700 0.105 0.000 2.382 161 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 161 S C 2.173 176.859 174.600 0.143 0.000 1.027 161 S CA 0.996 59.281 58.200 0.141 0.000 0.991 161 S CB -0.583 62.676 63.200 0.098 0.000 0.823 161 S HN 0.310 nan 8.310 nan 0.000 0.469 162 G N 1.373 110.213 108.800 0.067 0.000 2.408 162 G HA2 0.148 4.108 3.960 -0.000 0.000 0.217 162 G HA3 0.148 4.108 3.960 -0.000 0.000 0.217 162 G C 1.631 176.521 174.900 -0.017 0.000 1.150 162 G CA 0.643 45.718 45.100 -0.040 0.000 0.776 162 G HN 0.752 nan 8.290 nan 0.000 0.542 163 A N 0.695 123.573 122.820 0.096 0.000 1.930 163 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 163 A C 2.360 180.089 177.584 0.240 0.000 1.175 163 A CA 1.065 53.221 52.037 0.198 0.000 0.627 163 A CB -0.289 18.961 19.000 0.416 0.000 0.815 163 A HN 0.376 nan 8.150 nan 0.000 0.443 164 I N -0.095 120.652 120.570 0.295 0.000 2.252 164 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 164 I C 2.510 178.746 176.117 0.198 0.000 1.102 164 I CA 1.268 62.702 61.300 0.225 0.000 1.385 164 I CB -0.447 37.697 38.000 0.240 0.000 1.064 164 I HN 0.404 nan 8.210 nan 0.000 0.414 165 N N 1.078 119.905 118.700 0.212 0.000 2.061 165 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 165 N C 1.788 177.436 175.510 0.230 0.000 1.030 165 N CA 1.703 54.903 53.050 0.250 0.000 0.856 165 N CB -0.074 38.632 38.487 0.366 0.000 1.023 165 N HN 0.247 nan 8.380 nan 0.000 0.424 166 E N 0.665 121.006 120.200 0.235 0.000 2.051 166 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 166 E C 1.887 178.559 176.600 0.120 0.000 0.991 166 E CA 1.061 57.583 56.400 0.204 0.000 0.799 166 E CB -0.540 29.226 29.700 0.111 0.000 0.748 166 E HN 0.467 nan 8.360 nan 0.000 0.449 167 A N 1.419 124.310 122.820 0.117 0.000 1.902 167 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 167 A C 2.200 179.814 177.584 0.050 0.000 1.181 167 A CA 1.108 53.194 52.037 0.082 0.000 0.623 167 A CB -0.480 18.560 19.000 0.067 0.000 0.818 167 A HN 0.163 nan 8.150 nan 0.000 0.443 168 I N 0.107 120.739 120.570 0.103 0.000 2.208 168 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 168 I C 2.543 178.729 176.117 0.115 0.000 1.097 168 I CA 1.716 63.120 61.300 0.174 0.000 1.363 168 I CB -1.424 36.731 38.000 0.259 0.000 1.051 168 I HN 0.229 nan 8.210 nan 0.000 0.413 169 S N 0.412 116.036 115.700 -0.127 0.000 2.383 169 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 169 S C 1.559 176.058 174.600 -0.169 0.000 1.026 169 S CA 1.120 59.069 58.200 -0.420 0.000 0.981 169 S CB -0.106 62.245 63.200 -1.416 0.000 0.818 169 S HN 0.422 nan 8.310 nan 0.000 0.472 170 D N 1.272 121.677 120.400 0.008 0.000 2.123 170 D HA 0.049 4.689 4.640 -0.000 0.000 0.200 170 D C 1.834 178.145 176.300 0.018 0.000 0.976 170 D CA 0.646 54.731 54.000 0.142 0.000 0.831 170 D CB -0.261 40.636 40.800 0.161 0.000 0.974 170 D HN 0.340 nan 8.370 nan 0.000 0.469 171 I N 0.014 120.538 120.570 -0.076 0.000 2.142 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 171 I C 1.996 177.914 176.117 -0.330 0.000 1.078 171 I CA 1.008 62.156 61.300 -0.253 0.000 1.343 171 I CB -0.229 37.472 38.000 -0.497 0.000 1.046 171 I HN -0.095 nan 8.210 nan 0.000 0.405 172 F N 0.805 120.724 119.950 -0.052 0.000 2.325 172 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 172 F C 2.454 178.150 175.800 -0.173 0.000 1.090 172 F CA 1.114 59.060 58.000 -0.089 0.000 1.392 172 F CB -1.131 37.893 39.000 0.041 0.000 1.053 172 F HN 0.005 nan 8.300 nan 0.000 0.521 173 G N -0.888 107.936 108.800 0.040 0.000 2.418 173 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 173 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 173 G C 1.773 176.616 174.900 -0.094 0.000 1.158 173 G CA 1.478 46.581 45.100 0.005 0.000 0.771 173 G HN 0.276 nan 8.290 nan 0.000 0.545 174 T N 1.201 115.686 114.554 -0.115 0.000 2.857 174 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 174 T C 2.413 177.013 174.700 -0.166 0.000 1.048 174 T CA 0.597 62.589 62.100 -0.180 0.000 1.139 174 T CB -0.151 68.578 68.868 -0.232 0.000 0.874 174 T HN 0.132 nan 8.240 nan 0.000 0.455 175 L N 0.729 121.816 121.223 -0.225 0.000 2.141 175 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 175 L C 2.534 179.214 176.870 -0.318 0.000 1.094 175 L CA 0.733 55.443 54.840 -0.216 0.000 0.763 175 L CB -0.534 41.403 42.059 -0.204 0.000 0.908 175 L HN 0.159 nan 8.230 nan 0.000 0.437 176 V N -0.207 119.418 119.914 -0.482 0.000 2.453 176 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 176 V C 2.428 178.438 176.094 -0.140 0.000 1.048 176 V CA 1.688 63.712 62.300 -0.461 0.000 1.049 176 V CB -0.297 31.289 31.823 -0.395 0.000 0.672 176 V HN 0.482 nan 8.190 nan 0.000 0.457 177 E N -0.215 119.881 120.200 -0.173 0.000 2.077 177 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 177 E C 2.053 178.520 176.600 -0.221 0.000 0.989 177 E CA 1.532 57.801 56.400 -0.218 0.000 0.800 177 E CB -0.153 29.364 29.700 -0.305 0.000 0.746 177 E HN 0.573 nan 8.360 nan 0.000 0.452 178 F N -0.484 119.358 119.950 -0.180 0.000 2.186 178 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 178 F C 2.164 177.946 175.800 -0.030 0.000 1.090 178 F CA 1.234 59.157 58.000 -0.130 0.000 1.307 178 F CB -0.489 38.406 39.000 -0.175 0.000 1.019 178 F HN 0.171 nan 8.300 nan 0.000 0.489 179 Y N 0.652 120.985 120.300 0.055 0.000 2.128 179 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 179 Y C 2.256 178.180 175.900 0.041 0.000 1.154 179 Y CA 1.427 59.567 58.100 0.066 0.000 1.149 179 Y CB -0.666 37.844 38.460 0.084 0.000 0.976 179 Y HN -0.036 nan 8.280 nan 0.000 0.505 180 A N -0.146 122.667 122.820 -0.013 0.000 2.167 180 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 180 A C 1.188 178.723 177.584 -0.081 0.000 1.151 180 A CA 0.836 52.828 52.037 -0.075 0.000 0.735 180 A CB -0.574 18.453 19.000 0.046 0.000 0.802 180 A HN 0.644 nan 8.150 nan 0.000 0.467 181 N N -0.799 117.849 118.700 -0.087 0.000 2.727 181 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 181 N C -0.086 175.364 175.510 -0.100 0.000 1.048 181 N CA 1.177 54.172 53.050 -0.091 0.000 0.714 181 N CB -1.075 37.377 38.487 -0.059 0.000 0.959 181 N HN 0.754 nan 8.380 nan 0.000 0.544 182 K N 1.542 121.864 120.400 -0.129 0.000 2.231 182 K HA 0.106 4.426 4.320 -0.000 0.000 0.255 182 K C -0.116 176.387 176.600 -0.161 0.000 1.108 182 K CA -0.315 55.909 56.287 -0.106 0.000 0.997 182 K CB -0.076 32.376 32.500 -0.079 0.000 1.549 182 K HN 0.141 nan 8.250 nan 0.000 0.419 183 N N 3.163 121.779 118.700 -0.140 0.000 2.689 183 N HA -0.138 4.601 4.740 -0.000 0.000 0.263 183 N C -2.466 172.890 175.510 -0.258 0.000 0.987 183 N CA 0.608 53.569 53.050 -0.148 0.000 0.782 183 N CB -0.752 37.678 38.487 -0.096 0.000 0.903 183 N HN 0.571 nan 8.380 nan 0.000 0.547 184 P HA 0.143 nan 4.420 nan 0.000 0.269 184 P C -0.154 176.730 177.300 -0.694 0.000 1.209 184 P CA 0.430 63.015 63.100 -0.858 0.000 0.776 184 P CB 0.832 31.596 31.700 -1.559 0.000 0.876 185 D N 0.295 120.302 120.400 -0.654 0.000 2.724 185 D HA 0.271 4.911 4.640 -0.000 0.000 0.316 185 D C -1.168 175.031 176.300 -0.169 0.000 1.291 185 D CA -0.615 53.268 54.000 -0.195 0.000 0.875 185 D CB -0.134 40.635 40.800 -0.050 0.000 1.398 185 D HN 0.235 nan 8.370 nan 0.000 0.472 186 W N 0.114 121.496 121.300 0.137 0.000 3.015 186 W HA 0.354 5.013 4.660 -0.000 0.000 0.429 186 W C -0.166 176.375 176.519 0.036 0.000 0.976 186 W CA -0.384 57.042 57.345 0.135 0.000 2.086 186 W CB 0.536 30.094 29.460 0.163 0.000 1.125 186 W HN 0.060 nan 8.180 nan 0.000 0.721 187 E N 0.686 120.970 120.200 0.140 0.000 2.222 187 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 187 E C -0.230 176.394 176.600 0.040 0.000 0.963 187 E CA -0.772 55.688 56.400 0.100 0.000 0.837 187 E CB 2.272 32.026 29.700 0.091 0.000 1.183 187 E HN -0.186 nan 8.360 nan 0.000 0.403 188 I N 0.599 121.182 120.570 0.022 0.000 2.389 188 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 188 I C 1.109 177.195 176.117 -0.052 0.000 0.999 188 I CA -0.216 61.078 61.300 -0.011 0.000 1.129 188 I CB 0.620 38.625 38.000 0.007 0.000 1.288 188 I HN 0.782 nan 8.210 nan 0.000 0.444 189 G N 5.381 114.169 108.800 -0.020 0.000 2.148 189 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 189 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 189 G C 1.020 175.963 174.900 0.071 0.000 0.981 189 G CA 0.563 45.683 45.100 0.035 0.000 0.670 189 G HN 0.755 nan 8.290 nan 0.000 0.528 190 E N 0.844 121.063 120.200 0.032 0.000 2.160 190 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 190 E C 1.304 177.948 176.600 0.073 0.000 0.991 190 E CA 1.694 58.130 56.400 0.061 0.000 0.810 190 E CB -0.409 29.313 29.700 0.036 0.000 0.742 190 E HN 0.446 nan 8.360 nan 0.000 0.466 191 D N 0.862 121.294 120.400 0.052 0.000 2.269 191 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 191 D C 1.862 178.218 176.300 0.093 0.000 0.963 191 D CA 1.575 55.606 54.000 0.050 0.000 0.864 191 D CB 0.438 41.248 40.800 0.016 0.000 0.936 191 D HN 0.364 nan 8.370 nan 0.000 0.505 192 V N -2.851 117.160 119.914 0.161 0.000 3.477 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 192 V C 0.077 176.356 176.094 0.307 0.000 1.433 192 V CA -0.686 61.756 62.300 0.237 0.000 1.052 192 V CB -0.700 31.295 31.823 0.287 0.000 0.895 192 V HN -0.123 nan 8.190 nan 0.000 0.438 193 Y N 3.469 123.777 120.300 0.014 0.000 2.308 193 Y HA 0.481 5.030 4.550 -0.000 0.000 0.329 193 Y C 1.187 176.950 175.900 -0.228 0.000 1.111 193 Y CA 0.104 58.034 58.100 -0.283 0.000 1.179 193 Y CB 0.846 39.129 38.460 -0.295 0.000 1.201 193 Y HN 0.592 nan 8.280 nan 0.000 0.483 194 T N 5.423 119.492 114.554 -0.808 0.000 2.835 194 T HA -0.129 4.221 4.350 -0.000 0.000 0.469 194 T C -1.868 172.673 174.700 -0.266 0.000 0.780 194 T CA 0.139 61.879 62.100 -0.599 0.000 2.422 194 T CB -0.997 67.405 68.868 -0.777 0.000 1.640 194 T HN 0.690 nan 8.240 nan 0.000 0.525 195 P HA -0.034 nan 4.420 nan 0.000 0.221 195 P C 1.656 178.916 177.300 -0.067 0.000 1.145 195 P CA 1.466 64.524 63.100 -0.071 0.000 0.795 195 P CB -0.448 31.234 31.700 -0.030 0.000 0.775 196 G N -0.753 107.991 108.800 -0.094 0.000 2.985 196 G HA2 0.171 4.131 3.960 -0.000 0.000 0.209 196 G HA3 0.171 4.131 3.960 -0.000 0.000 0.209 196 G C 0.646 175.503 174.900 -0.071 0.000 1.165 196 G CA -0.027 45.031 45.100 -0.071 0.000 0.776 196 G HN 0.252 nan 8.290 nan 0.000 0.541 197 I N 0.923 121.437 120.570 -0.092 0.000 2.447 197 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 197 I C -0.600 175.492 176.117 -0.041 0.000 1.023 197 I CA -0.509 60.750 61.300 -0.068 0.000 1.083 197 I CB 2.338 40.281 38.000 -0.094 0.000 1.245 197 I HN -0.176 nan 8.210 nan 0.000 0.434 198 S N 3.204 118.896 115.700 -0.013 0.000 2.617 198 S HA 0.628 5.098 4.470 -0.000 0.000 0.283 198 S C 0.935 175.551 174.600 0.028 0.000 1.189 198 S CA 0.301 58.505 58.200 0.006 0.000 1.036 198 S CB 1.599 64.802 63.200 0.005 0.000 1.014 198 S HN 1.094 nan 8.310 nan 0.000 0.522 199 G N 1.688 110.514 108.800 0.042 0.000 2.176 199 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 199 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 199 G C -0.193 174.773 174.900 0.111 0.000 0.979 199 G CA 0.353 45.490 45.100 0.062 0.000 0.641 199 G HN 0.797 nan 8.290 nan 0.000 0.530 200 D N 0.134 120.613 120.400 0.132 0.000 2.569 200 D HA 0.811 5.451 4.640 -0.000 0.000 0.266 200 D C 0.409 176.825 176.300 0.194 0.000 1.164 200 D CA 0.122 54.258 54.000 0.227 0.000 1.071 200 D CB 1.359 42.295 40.800 0.225 0.000 1.183 200 D HN 1.043 nan 8.370 nan 0.000 0.613 201 S N -1.699 114.047 115.700 0.077 0.000 2.636 201 S HA 0.283 4.753 4.470 -0.000 0.000 0.268 201 S C 0.226 174.318 174.600 -0.846 0.000 1.159 201 S CA -0.755 57.341 58.200 -0.172 0.000 0.815 201 S CB 0.920 64.092 63.200 -0.046 0.000 1.130 201 S HN 0.348 nan 8.310 nan 0.000 0.471 202 L N 0.623 121.304 121.223 -0.904 0.000 2.095 202 L HA 0.464 4.804 4.340 -0.000 0.000 0.204 202 L C 0.803 177.293 176.870 -0.633 0.000 1.080 202 L CA 1.495 55.731 54.840 -1.008 0.000 0.759 202 L CB -0.431 41.238 42.059 -0.650 0.000 0.914 202 L HN 0.729 nan 8.230 nan 0.000 0.439 203 R N -1.728 118.581 120.500 -0.318 0.000 2.808 203 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 203 R C -1.219 175.170 176.300 0.148 0.000 0.995 203 R CA -0.514 55.577 56.100 -0.016 0.000 0.917 203 R CB 1.932 32.251 30.300 0.031 0.000 1.217 203 R HN 0.006 nan 8.270 nan 0.000 0.471 204 S N 1.258 117.106 115.700 0.248 0.000 2.532 204 S HA 0.330 4.800 4.470 -0.000 0.000 0.299 204 S C 0.501 175.140 174.600 0.065 0.000 1.105 204 S CA -0.623 57.677 58.200 0.166 0.000 1.018 204 S CB 1.353 64.629 63.200 0.127 0.000 1.021 204 S HN 0.669 nan 8.310 nan 0.000 0.483 205 M N 2.928 122.563 119.600 0.059 0.000 2.394 205 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 205 M C 2.271 178.414 176.300 -0.262 0.000 1.098 205 M CA 0.955 56.269 55.300 0.022 0.000 1.149 205 M CB -0.306 32.434 32.600 0.233 0.000 1.369 205 M HN 0.814 nan 8.290 nan 0.000 0.450 206 S N -0.467 114.938 115.700 -0.492 0.000 2.383 206 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 206 S C 0.666 174.872 174.600 -0.656 0.000 1.026 206 S CA 1.187 58.658 58.200 -1.215 0.000 0.981 206 S CB -0.112 62.485 63.200 -1.005 0.000 0.818 206 S HN 0.419 nan 8.310 nan 0.000 0.472 207 D N 0.920 121.119 120.400 -0.336 0.000 2.586 207 D HA 0.423 5.063 4.640 -0.000 0.000 0.254 207 D C -2.519 173.707 176.300 -0.124 0.000 1.248 207 D CA -2.057 51.815 54.000 -0.214 0.000 0.843 207 D CB 1.379 42.060 40.800 -0.198 0.000 1.332 207 D HN -0.080 nan 8.370 nan 0.000 0.523 208 P HA -0.117 nan 4.420 nan 0.000 0.217 208 P C 1.229 178.547 177.300 0.030 0.000 1.148 208 P CA 1.278 64.394 63.100 0.027 0.000 0.828 208 P CB 0.293 32.028 31.700 0.058 0.000 0.783 209 A N -0.177 122.650 122.820 0.013 0.000 2.070 209 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 209 A C 2.220 179.764 177.584 -0.067 0.000 1.159 209 A CA 1.568 53.613 52.037 0.014 0.000 0.656 209 A CB -1.184 17.840 19.000 0.041 0.000 0.800 209 A HN 0.156 nan 8.150 nan 0.000 0.453 210 K N -1.559 118.727 120.400 -0.190 0.000 2.152 210 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 210 K C 0.373 176.680 176.600 -0.488 0.000 1.048 210 K CA 1.625 57.672 56.287 -0.400 0.000 0.933 210 K CB -0.226 31.900 32.500 -0.624 0.000 0.721 210 K HN 0.559 nan 8.250 nan 0.000 0.447 211 Y N -0.824 119.481 120.300 0.008 0.000 2.636 211 Y HA 0.301 4.851 4.550 -0.000 0.000 0.260 211 Y C 1.023 176.931 175.900 0.014 0.000 1.177 211 Y CA -0.162 57.943 58.100 0.009 0.000 1.209 211 Y CB 1.070 39.526 38.460 -0.006 0.000 1.166 211 Y HN 0.256 nan 8.280 nan 0.000 0.531 212 G N -0.328 108.533 108.800 0.101 0.000 2.176 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 212 G C -0.216 174.736 174.900 0.087 0.000 0.979 212 G CA 0.006 45.156 45.100 0.083 0.000 0.641 212 G HN 0.265 nan 8.290 nan 0.000 0.530 213 D N 1.717 122.180 120.400 0.106 0.000 2.264 213 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 213 D C -1.897 174.478 176.300 0.124 0.000 1.070 213 D CA -1.122 52.944 54.000 0.110 0.000 0.912 213 D CB 1.486 42.360 40.800 0.123 0.000 1.193 213 D HN 0.179 nan 8.370 nan 0.000 0.427 214 P HA 0.065 nan 4.420 nan 0.000 0.271 214 P C -0.203 177.223 177.300 0.209 0.000 1.216 214 P CA -0.147 63.060 63.100 0.178 0.000 0.776 214 P CB 0.801 32.609 31.700 0.181 0.000 0.881 215 D N -0.205 120.364 120.400 0.281 0.000 2.535 215 D HA 0.102 4.742 4.640 -0.000 0.000 0.229 215 D C 0.015 176.633 176.300 0.529 0.000 1.238 215 D CA 0.026 54.240 54.000 0.356 0.000 0.824 215 D CB -0.272 40.755 40.800 0.378 0.000 1.045 215 D HN 0.415 nan 8.370 nan 0.000 0.500 216 H N -0.713 118.517 119.070 0.267 0.000 3.085 216 H HA 0.065 4.621 4.556 -0.000 0.000 0.356 216 H C -0.818 174.622 175.328 0.186 0.000 1.178 216 H CA -0.553 55.591 56.048 0.159 0.000 1.214 216 H CB 1.234 30.886 29.762 -0.184 0.000 1.881 216 H HN -0.178 nan 8.280 nan 0.000 0.538 217 Y N 3.091 123.301 120.300 -0.151 0.000 2.315 217 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 217 Y C 2.424 178.412 175.900 0.147 0.000 1.154 217 Y CA 2.424 60.558 58.100 0.057 0.000 1.229 217 Y CB 0.097 38.560 38.460 0.005 0.000 0.980 217 Y HN 0.574 nan 8.280 nan 0.000 0.540 218 S N -0.932 114.986 115.700 0.363 0.000 2.474 218 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 218 S C 1.399 176.024 174.600 0.041 0.000 0.997 218 S CA 0.936 59.229 58.200 0.154 0.000 0.949 218 S CB -0.313 62.963 63.200 0.126 0.000 0.766 218 S HN 0.494 nan 8.310 nan 0.000 0.517 219 K N 1.493 121.945 120.400 0.087 0.000 2.399 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 219 K C 0.261 176.897 176.600 0.061 0.000 1.023 219 K CA -0.379 55.949 56.287 0.069 0.000 1.127 219 K CB 0.332 32.901 32.500 0.115 0.000 0.856 219 K HN 0.565 nan 8.250 nan 0.000 0.514 220 R N 0.515 121.002 120.500 -0.022 0.000 2.623 220 R HA -0.011 4.329 4.340 -0.000 0.000 0.271 220 R C -0.558 175.751 176.300 0.015 0.000 1.043 220 R CA -0.355 55.728 56.100 -0.030 0.000 1.083 220 R CB 0.099 30.240 30.300 -0.266 0.000 0.974 220 R HN -0.054 nan 8.270 nan 0.000 0.436 221 Y N 2.567 122.842 120.300 -0.042 0.000 2.335 221 Y HA 0.086 4.636 4.550 -0.000 0.000 0.331 221 Y C 0.599 176.460 175.900 -0.064 0.000 1.094 221 Y CA 0.276 58.356 58.100 -0.032 0.000 1.253 221 Y CB 1.255 39.717 38.460 0.004 0.000 1.203 221 Y HN 0.850 nan 8.280 nan 0.000 0.508 222 T N 1.697 115.878 114.554 -0.621 0.000 3.132 222 T HA 0.409 4.759 4.350 -0.000 0.000 0.274 222 T C 0.750 175.047 174.700 -0.671 0.000 1.011 222 T CA 0.047 61.837 62.100 -0.515 0.000 0.899 222 T CB -0.398 68.290 68.868 -0.300 0.000 1.089 222 T HN 0.743 nan 8.240 nan 0.000 0.543 223 G N 1.435 109.391 108.800 -1.408 0.000 2.508 223 G HA2 0.406 4.366 3.960 -0.000 0.000 0.278 223 G HA3 0.406 4.366 3.960 -0.000 0.000 0.278 223 G C 0.959 175.677 174.900 -0.303 0.000 1.389 223 G CA 0.198 44.813 45.100 -0.809 0.000 1.050 223 G HN 0.358 nan 8.290 nan 0.000 0.522 224 T N -2.794 111.755 114.554 -0.007 0.000 3.001 224 T HA 0.209 4.559 4.350 -0.000 0.000 0.251 224 T C 0.911 175.708 174.700 0.163 0.000 1.040 224 T CA 0.040 62.180 62.100 0.065 0.000 0.985 224 T CB 0.007 68.895 68.868 0.033 0.000 1.011 224 T HN 0.464 nan 8.240 nan 0.000 0.509 225 Q N 1.649 121.619 119.800 0.283 0.000 2.421 225 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 225 Q C -0.107 175.998 176.000 0.174 0.000 1.013 225 Q CA 0.158 56.079 55.803 0.197 0.000 0.895 225 Q CB 0.226 29.052 28.738 0.146 0.000 1.271 225 Q HN 0.342 nan 8.270 nan 0.000 0.460 226 D N 1.487 121.950 120.400 0.105 0.000 2.708 226 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 226 D C -0.834 175.523 176.300 0.096 0.000 1.146 226 D CA 0.804 54.872 54.000 0.113 0.000 0.662 226 D CB -1.318 39.540 40.800 0.096 0.000 1.059 226 D HN 0.772 nan 8.370 nan 0.000 0.428 227 N N -0.995 117.754 118.700 0.083 0.000 2.721 227 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 227 N C 0.986 176.511 175.510 0.025 0.000 1.072 227 N CA 1.991 55.064 53.050 0.039 0.000 0.710 227 N CB -1.476 37.005 38.487 -0.010 0.000 0.993 227 N HN 1.221 nan 8.380 nan 0.000 0.547 228 G N -1.769 107.088 108.800 0.096 0.000 2.130 228 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 228 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 228 G C 0.738 175.757 174.900 0.199 0.000 0.999 228 G CA 0.668 45.828 45.100 0.100 0.000 0.686 228 G HN 1.541 nan 8.290 nan 0.000 0.515 229 G N -1.795 107.156 108.800 0.252 0.000 2.256 229 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.272 229 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.272 229 G C 1.681 176.635 174.900 0.092 0.000 1.076 229 G CA 1.437 46.662 45.100 0.209 0.000 0.882 229 G HN 2.149 nan 8.290 nan 0.000 0.497 230 V N -3.493 116.403 119.914 -0.030 0.000 2.490 230 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 230 V C 1.981 177.971 176.094 -0.174 0.000 1.061 230 V CA 2.547 64.736 62.300 -0.186 0.000 1.064 230 V CB -0.645 30.834 31.823 -0.574 0.000 0.670 230 V HN 0.533 nan 8.190 nan 0.000 0.461 231 H N -0.808 118.288 119.070 0.044 0.000 2.539 231 H HA 0.434 4.990 4.556 -0.000 0.000 0.269 231 H C 1.785 177.155 175.328 0.070 0.000 0.980 231 H CA 0.916 57.015 56.048 0.085 0.000 1.152 231 H CB 0.213 30.021 29.762 0.077 0.000 1.407 231 H HN 0.430 nan 8.280 nan 0.000 0.564 232 I N -0.266 120.388 120.570 0.141 0.000 2.681 232 I HA -0.095 4.074 4.170 -0.000 0.000 0.247 232 I C 1.371 177.581 176.117 0.154 0.000 1.091 232 I CA 0.261 61.624 61.300 0.105 0.000 1.442 232 I CB 0.063 38.066 38.000 0.005 0.000 1.219 232 I HN 0.130 nan 8.210 nan 0.000 0.451 233 N N 1.211 120.026 118.700 0.192 0.000 2.573 233 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 233 N C 1.856 177.563 175.510 0.328 0.000 1.107 233 N CA 1.270 54.490 53.050 0.283 0.000 0.918 233 N CB -0.229 38.440 38.487 0.302 0.000 0.966 233 N HN 0.373 nan 8.380 nan 0.000 0.448 234 S N -0.622 115.213 115.700 0.225 0.000 2.447 234 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 234 S C 2.102 176.779 174.600 0.128 0.000 1.006 234 S CA 0.937 59.240 58.200 0.171 0.000 0.957 234 S CB -0.733 62.553 63.200 0.144 0.000 0.773 234 S HN 0.312 nan 8.310 nan 0.000 0.507 235 G N 2.034 110.922 108.800 0.145 0.000 2.432 235 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 235 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 235 G C 1.320 176.279 174.900 0.098 0.000 1.135 235 G CA 0.913 46.082 45.100 0.116 0.000 0.767 235 G HN 0.594 nan 8.290 nan 0.000 0.550 236 I N 0.672 121.327 120.570 0.141 0.000 2.252 236 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 236 I C 2.397 178.500 176.117 -0.023 0.000 1.102 236 I CA 0.580 61.956 61.300 0.125 0.000 1.385 236 I CB -0.099 38.072 38.000 0.285 0.000 1.064 236 I HN 0.072 nan 8.210 nan 0.000 0.414 237 I N 0.605 121.112 120.570 -0.105 0.000 2.406 237 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 237 I C 2.131 178.188 176.117 -0.100 0.000 1.122 237 I CA 1.260 62.471 61.300 -0.148 0.000 1.431 237 I CB -1.553 36.350 38.000 -0.162 0.000 1.087 237 I HN 0.273 nan 8.210 nan 0.000 0.424 238 N N 1.452 120.126 118.700 -0.044 0.000 2.120 238 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 238 N C 1.833 177.313 175.510 -0.049 0.000 1.024 238 N CA 1.202 54.235 53.050 -0.029 0.000 0.852 238 N CB -0.263 38.243 38.487 0.033 0.000 1.003 238 N HN 0.255 nan 8.380 nan 0.000 0.424 239 K N 1.140 121.502 120.400 -0.063 0.000 2.057 239 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 239 K C 1.775 178.291 176.600 -0.140 0.000 1.049 239 K CA 1.263 57.486 56.287 -0.106 0.000 0.931 239 K CB -0.525 31.904 32.500 -0.119 0.000 0.714 239 K HN 0.104 nan 8.250 nan 0.000 0.440 240 A N 0.580 123.281 122.820 -0.197 0.000 1.902 240 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 240 A C 2.387 179.789 177.584 -0.304 0.000 1.181 240 A CA 2.059 53.893 52.037 -0.339 0.000 0.623 240 A CB -1.119 17.497 19.000 -0.641 0.000 0.818 240 A HN 0.433 nan 8.150 nan 0.000 0.443 241 A N -1.466 121.199 122.820 -0.260 0.000 1.902 241 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 241 A C 2.153 179.581 177.584 -0.260 0.000 1.181 241 A CA 1.703 53.562 52.037 -0.296 0.000 0.623 241 A CB -0.864 17.886 19.000 -0.417 0.000 0.818 241 A HN 0.767 nan 8.150 nan 0.000 0.443 242 Y N 0.524 120.598 120.300 -0.378 0.000 2.165 242 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 242 Y C 1.926 177.493 175.900 -0.555 0.000 1.155 242 Y CA 1.894 59.602 58.100 -0.653 0.000 1.164 242 Y CB -0.308 37.813 38.460 -0.564 0.000 0.978 242 Y HN 0.217 nan 8.280 nan 0.000 0.513 243 L N -0.453 120.534 121.223 -0.392 0.000 2.056 243 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 243 L C 2.450 179.109 176.870 -0.351 0.000 1.078 243 L CA 1.380 55.993 54.840 -0.377 0.000 0.749 243 L CB -0.543 41.397 42.059 -0.199 0.000 0.901 243 L HN 0.272 nan 8.230 nan 0.000 0.433 244 I N -1.022 119.383 120.570 -0.276 0.000 2.208 244 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 244 I C 2.814 178.801 176.117 -0.216 0.000 1.097 244 I CA 1.530 62.722 61.300 -0.179 0.000 1.363 244 I CB -0.254 37.706 38.000 -0.067 0.000 1.051 244 I HN 0.234 nan 8.210 nan 0.000 0.413 245 S N -0.104 115.407 115.700 -0.314 0.000 2.348 245 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 245 S C 1.953 176.316 174.600 -0.395 0.000 1.033 245 S CA 1.032 59.054 58.200 -0.296 0.000 0.974 245 S CB 0.048 63.109 63.200 -0.233 0.000 0.868 245 S HN 0.349 nan 8.310 nan 0.000 0.459 246 Q N 0.347 119.726 119.800 -0.700 0.000 2.376 246 Q HA 0.315 4.655 4.340 -0.000 0.000 0.206 246 Q C 1.307 177.020 176.000 -0.480 0.000 0.921 246 Q CA 0.667 56.067 55.803 -0.672 0.000 0.911 246 Q CB -0.259 27.781 28.738 -1.163 0.000 1.032 246 Q HN 0.635 nan 8.270 nan 0.000 0.510 247 G N -0.088 108.441 108.800 -0.452 0.000 2.828 247 G HA2 0.156 4.116 3.960 -0.000 0.000 0.463 247 G HA3 0.156 4.116 3.960 -0.000 0.000 0.463 247 G C 0.058 174.821 174.900 -0.229 0.000 1.394 247 G CA -0.027 44.911 45.100 -0.270 0.000 0.862 247 G HN 0.774 nan 8.290 nan 0.000 0.540 248 G N -2.481 106.247 108.800 -0.121 0.000 2.369 248 G HA2 0.608 4.568 3.960 -0.000 0.000 0.307 248 G HA3 0.608 4.568 3.960 -0.000 0.000 0.307 248 G C -0.698 174.196 174.900 -0.011 0.000 1.327 248 G CA 0.507 45.572 45.100 -0.059 0.000 0.963 248 G HN 1.782 nan 8.290 nan 0.000 0.590 249 T N 0.517 115.083 114.554 0.020 0.000 2.786 249 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 249 T C -0.935 173.829 174.700 0.106 0.000 0.992 249 T CA -0.197 61.933 62.100 0.050 0.000 0.954 249 T CB 1.191 70.073 68.868 0.023 0.000 0.934 249 T HN 0.777 nan 8.240 nan 0.000 0.440 250 H N 1.976 121.052 119.070 0.012 0.000 2.658 250 H HA 0.350 4.906 4.556 -0.000 0.000 0.337 250 H C -0.716 174.689 175.328 0.128 0.000 1.009 250 H CA -1.050 55.005 56.048 0.012 0.000 1.231 250 H CB 0.199 30.006 29.762 0.076 0.000 1.508 250 H HN 0.669 nan 8.280 nan 0.000 0.517 251 Y N 3.015 123.177 120.300 -0.230 0.000 3.491 251 Y HA -0.256 4.294 4.550 -0.000 0.000 0.215 251 Y C 1.637 177.498 175.900 -0.064 0.000 1.219 251 Y CA 1.790 59.775 58.100 -0.192 0.000 1.485 251 Y CB -1.469 36.839 38.460 -0.252 0.000 1.450 251 Y HN 1.094 nan 8.280 nan 0.000 0.603 252 G N -2.205 106.629 108.800 0.056 0.000 2.179 252 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 252 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 252 G C -0.109 174.830 174.900 0.065 0.000 0.977 252 G CA -0.035 45.098 45.100 0.054 0.000 0.641 252 G HN 0.661 nan 8.290 nan 0.000 0.533 253 V N 1.715 121.686 119.914 0.095 0.000 2.370 253 V HA 0.631 4.751 4.120 -0.000 0.000 0.279 253 V C 0.479 176.618 176.094 0.074 0.000 1.029 253 V CA -0.250 62.103 62.300 0.088 0.000 0.870 253 V CB 1.692 33.584 31.823 0.116 0.000 0.984 253 V HN 0.315 nan 8.190 nan 0.000 0.451 254 S N 3.958 119.684 115.700 0.044 0.000 2.499 254 S HA 0.641 5.111 4.470 -0.000 0.000 0.279 254 S C -0.274 174.332 174.600 0.009 0.000 1.219 254 S CA -0.502 57.712 58.200 0.022 0.000 1.062 254 S CB 1.531 64.736 63.200 0.009 0.000 0.978 254 S HN 0.484 nan 8.310 nan 0.000 0.489 255 V N 3.588 123.495 119.914 -0.013 0.000 2.540 255 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 255 V C -0.324 175.731 176.094 -0.065 0.000 1.035 255 V CA -0.827 61.450 62.300 -0.037 0.000 0.873 255 V CB 1.889 33.677 31.823 -0.058 0.000 0.992 255 V HN 0.659 nan 8.190 nan 0.000 0.428 256 V N 3.906 123.783 119.914 -0.062 0.000 2.385 256 V HA 0.485 4.605 4.120 -0.000 0.000 0.269 256 V C 1.092 177.124 176.094 -0.103 0.000 1.043 256 V CA -0.160 62.096 62.300 -0.074 0.000 0.906 256 V CB 1.205 32.994 31.823 -0.056 0.000 0.995 256 V HN 1.006 nan 8.190 nan 0.000 0.467 257 G N 4.120 112.840 108.800 -0.134 0.000 2.441 257 G HA2 0.381 4.341 3.960 -0.000 0.000 0.243 257 G HA3 0.381 4.341 3.960 -0.000 0.000 0.243 257 G C 0.614 175.434 174.900 -0.134 0.000 1.281 257 G CA -0.280 44.719 45.100 -0.168 0.000 0.854 257 G HN 0.988 nan 8.290 nan 0.000 0.560 258 I N -0.269 120.221 120.570 -0.134 0.000 4.082 258 I HA 0.546 4.716 4.170 -0.000 0.000 0.337 258 I C 0.800 176.853 176.117 -0.107 0.000 1.352 258 I CA 0.030 61.256 61.300 -0.123 0.000 1.097 258 I CB -0.129 37.789 38.000 -0.137 0.000 1.048 258 I HN 0.920 nan 8.210 nan 0.000 0.393 259 G N 1.939 110.675 108.800 -0.107 0.000 2.662 259 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 259 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 259 G C 0.063 174.935 174.900 -0.046 0.000 1.271 259 G CA -0.307 44.745 45.100 -0.079 0.000 0.816 259 G HN 0.294 nan 8.290 nan 0.000 0.608 260 R N -0.029 120.444 120.500 -0.044 0.000 2.092 260 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 260 R C 2.020 178.331 176.300 0.018 0.000 1.119 260 R CA 1.711 57.793 56.100 -0.030 0.000 0.970 260 R CB -0.188 30.005 30.300 -0.177 0.000 0.864 260 R HN 0.634 nan 8.270 nan 0.000 0.440 261 D N 0.849 121.264 120.400 0.025 0.000 2.097 261 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 261 D C 1.675 178.049 176.300 0.125 0.000 0.989 261 D CA 1.348 55.391 54.000 0.071 0.000 0.827 261 D CB -0.052 40.777 40.800 0.049 0.000 0.966 261 D HN 0.213 nan 8.370 nan 0.000 0.456 262 K N 0.156 120.615 120.400 0.099 0.000 2.097 262 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 262 K C 2.135 178.862 176.600 0.212 0.000 1.050 262 K CA 0.223 56.605 56.287 0.158 0.000 0.938 262 K CB -0.151 32.345 32.500 -0.007 0.000 0.718 262 K HN 0.026 nan 8.250 nan 0.000 0.442 263 L N 0.994 122.304 121.223 0.145 0.000 2.012 263 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 263 L C 2.110 179.133 176.870 0.255 0.000 1.073 263 L CA 2.138 57.083 54.840 0.175 0.000 0.748 263 L CB -0.981 41.105 42.059 0.044 0.000 0.891 263 L HN 0.167 nan 8.230 nan 0.000 0.431 264 G N -0.806 108.128 108.800 0.223 0.000 2.418 264 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 264 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 264 G C 1.667 176.910 174.900 0.570 0.000 1.158 264 G CA 0.879 46.206 45.100 0.378 0.000 0.771 264 G HN 0.440 nan 8.290 nan 0.000 0.545 265 K N -0.144 120.528 120.400 0.454 0.000 2.057 265 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 265 K C 2.442 179.280 176.600 0.397 0.000 1.050 265 K CA 0.862 57.403 56.287 0.425 0.000 0.935 265 K CB -0.212 32.481 32.500 0.322 0.000 0.715 265 K HN 0.325 nan 8.250 nan 0.000 0.439 266 I N -0.009 120.797 120.570 0.393 0.000 2.202 266 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 266 I C 1.953 178.233 176.117 0.272 0.000 1.091 266 I CA 1.334 62.824 61.300 0.315 0.000 1.368 266 I CB -0.198 37.995 38.000 0.322 0.000 1.058 266 I HN 0.022 nan 8.210 nan 0.000 0.410 267 F N -0.398 119.705 119.950 0.255 0.000 2.259 267 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 267 F C 2.398 178.420 175.800 0.370 0.000 1.088 267 F CA 1.218 59.380 58.000 0.271 0.000 1.358 267 F CB -0.669 38.434 39.000 0.172 0.000 1.040 267 F HN 0.029 nan 8.300 nan 0.000 0.505 268 Y N 0.741 121.329 120.300 0.481 0.000 2.200 268 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 268 Y C 2.696 178.643 175.900 0.078 0.000 1.137 268 Y CA 1.664 59.876 58.100 0.186 0.000 1.163 268 Y CB -0.374 37.993 38.460 -0.154 0.000 0.988 268 Y HN -0.087 nan 8.280 nan 0.000 0.518 269 R N 0.074 120.662 120.500 0.146 0.000 2.075 269 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 269 R C 2.356 178.639 176.300 -0.028 0.000 1.126 269 R CA 1.213 57.326 56.100 0.021 0.000 0.963 269 R CB -0.504 29.866 30.300 0.118 0.000 0.858 269 R HN 0.416 nan 8.270 nan 0.000 0.435 270 A N 1.140 123.991 122.820 0.051 0.000 1.877 270 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 270 A C 2.037 179.618 177.584 -0.006 0.000 1.186 270 A CA 1.338 53.414 52.037 0.066 0.000 0.620 270 A CB -0.661 18.290 19.000 -0.082 0.000 0.822 270 A HN 0.389 nan 8.150 nan 0.000 0.443 271 L N 0.383 121.582 121.223 -0.040 0.000 2.046 271 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 271 L C 2.620 179.375 176.870 -0.193 0.000 1.077 271 L CA 2.957 57.751 54.840 -0.076 0.000 0.747 271 L CB -0.710 41.315 42.059 -0.057 0.000 0.896 271 L HN 0.559 nan 8.230 nan 0.000 0.432 272 T N -4.850 109.494 114.554 -0.351 0.000 3.067 272 T HA 0.025 4.375 4.350 -0.000 0.000 0.257 272 T C 1.550 176.073 174.700 -0.294 0.000 1.105 272 T CA 0.437 62.319 62.100 -0.363 0.000 1.104 272 T CB 0.066 68.598 68.868 -0.560 0.000 0.925 272 T HN 0.385 nan 8.240 nan 0.000 0.498 273 Q N -0.967 118.627 119.800 -0.343 0.000 2.369 273 Q HA 0.257 4.597 4.340 -0.000 0.000 0.254 273 Q C 0.747 176.374 176.000 -0.623 0.000 0.858 273 Q CA 0.523 56.004 55.803 -0.537 0.000 0.961 273 Q CB 0.443 28.701 28.738 -0.801 0.000 1.119 273 Q HN 0.633 nan 8.270 nan 0.000 0.538 274 Y N -0.102 120.152 120.300 -0.077 0.000 2.526 274 Y HA 0.292 4.842 4.550 -0.000 0.000 0.265 274 Y C 0.970 176.835 175.900 -0.057 0.000 1.092 274 Y CA -0.342 57.718 58.100 -0.066 0.000 1.277 274 Y CB 0.696 39.110 38.460 -0.076 0.000 1.228 274 Y HN -0.126 nan 8.280 nan 0.000 0.507 275 L N 1.384 122.652 121.223 0.075 0.000 2.417 275 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 275 L C 0.662 177.547 176.870 0.026 0.000 1.158 275 L CA -0.088 54.780 54.840 0.047 0.000 0.819 275 L CB 0.775 42.859 42.059 0.040 0.000 1.112 275 L HN 0.161 nan 8.230 nan 0.000 0.458 276 T N -1.786 112.788 114.554 0.032 0.000 2.888 276 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 276 T C -2.254 172.466 174.700 0.034 0.000 1.063 276 T CA -1.872 60.242 62.100 0.024 0.000 1.010 276 T CB 1.877 70.758 68.868 0.022 0.000 1.214 276 T HN 0.219 nan 8.240 nan 0.000 0.533 277 P HA -0.035 nan 4.420 nan 0.000 0.218 277 P C 1.206 178.535 177.300 0.048 0.000 1.148 277 P CA 1.350 64.473 63.100 0.039 0.000 0.822 277 P CB -0.120 31.596 31.700 0.026 0.000 0.784 278 T N -5.892 108.686 114.554 0.040 0.000 3.176 278 T HA 0.242 4.592 4.350 -0.000 0.000 0.263 278 T C 0.566 175.293 174.700 0.045 0.000 1.021 278 T CA -0.378 61.745 62.100 0.040 0.000 0.905 278 T CB -0.668 68.215 68.868 0.025 0.000 1.057 278 T HN -0.186 nan 8.240 nan 0.000 0.558 279 S N 3.923 119.656 115.700 0.055 0.000 2.552 279 S HA 0.260 4.730 4.470 -0.000 0.000 0.289 279 S C 0.589 175.247 174.600 0.096 0.000 1.304 279 S CA -0.482 57.755 58.200 0.062 0.000 1.063 279 S CB 0.084 63.322 63.200 0.064 0.000 0.848 279 S HN 0.871 nan 8.310 nan 0.000 0.499 280 N N 1.064 119.819 118.700 0.091 0.000 2.671 280 N HA 0.421 5.161 4.740 -0.000 0.000 0.303 280 N C 0.386 176.055 175.510 0.264 0.000 1.277 280 N CA -0.922 52.211 53.050 0.139 0.000 0.933 280 N CB -0.215 38.300 38.487 0.047 0.000 1.190 280 N HN 0.267 nan 8.380 nan 0.000 0.600 281 F N -0.459 119.500 119.950 0.016 0.000 2.126 281 F HA -0.117 4.410 4.527 0.000 0.000 0.299 281 F C 2.709 178.422 175.800 -0.146 0.000 1.096 281 F CA 1.159 59.149 58.000 -0.018 0.000 1.255 281 F CB -1.226 37.770 39.000 -0.007 0.000 0.997 281 F HN 0.592 nan 8.300 nan 0.000 0.479 282 S N -0.603 115.115 115.700 0.029 0.000 2.382 282 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 282 S C 1.944 176.460 174.600 -0.140 0.000 1.027 282 S CA 1.399 59.534 58.200 -0.108 0.000 0.991 282 S CB -0.210 62.932 63.200 -0.095 0.000 0.823 282 S HN 0.509 nan 8.310 nan 0.000 0.469 283 Q N -0.131 119.624 119.800 -0.074 0.000 2.230 283 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 283 Q C 2.136 178.056 176.000 -0.132 0.000 0.963 283 Q CA 1.072 56.823 55.803 -0.088 0.000 0.866 283 Q CB -0.232 28.488 28.738 -0.030 0.000 0.931 283 Q HN 0.487 nan 8.270 nan 0.000 0.452 284 L N 1.045 122.196 121.223 -0.120 0.000 2.056 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 284 L C 2.353 178.961 176.870 -0.436 0.000 1.078 284 L CA 1.739 56.475 54.840 -0.173 0.000 0.749 284 L CB -0.391 41.634 42.059 -0.057 0.000 0.901 284 L HN 0.037 nan 8.230 nan 0.000 0.433 285 R N -0.289 119.797 120.500 -0.691 0.000 2.083 285 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 285 R C 2.155 178.109 176.300 -0.576 0.000 1.137 285 R CA 1.596 57.020 56.100 -1.127 0.000 0.951 285 R CB -0.508 29.194 30.300 -0.997 0.000 0.851 285 R HN 0.491 nan 8.270 nan 0.000 0.434 286 A N 0.770 123.363 122.820 -0.378 0.000 1.902 286 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 286 A C 2.399 179.802 177.584 -0.303 0.000 1.181 286 A CA 1.768 53.637 52.037 -0.280 0.000 0.623 286 A CB -0.844 18.028 19.000 -0.214 0.000 0.818 286 A HN 0.583 nan 8.150 nan 0.000 0.443 287 A N -0.286 122.363 122.820 -0.284 0.000 1.902 287 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 287 A C 2.486 179.921 177.584 -0.249 0.000 1.181 287 A CA 2.028 53.904 52.037 -0.268 0.000 0.623 287 A CB -0.932 18.006 19.000 -0.104 0.000 0.818 287 A HN 1.034 nan 8.150 nan 0.000 0.443 288 A N -0.622 122.034 122.820 -0.274 0.000 1.898 288 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 288 A C 2.213 179.725 177.584 -0.119 0.000 1.181 288 A CA 1.658 53.559 52.037 -0.226 0.000 0.620 288 A CB -0.840 18.032 19.000 -0.213 0.000 0.819 288 A HN 0.358 nan 8.150 nan 0.000 0.442 289 V N -0.124 119.698 119.914 -0.154 0.000 2.343 289 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 289 V C 2.749 178.775 176.094 -0.113 0.000 1.051 289 V CA 2.343 64.586 62.300 -0.096 0.000 1.036 289 V CB -0.720 31.032 31.823 -0.120 0.000 0.654 289 V HN 0.693 nan 8.190 nan 0.000 0.451 290 Q N 0.432 120.098 119.800 -0.224 0.000 2.084 290 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 290 Q C 2.331 178.236 176.000 -0.158 0.000 0.978 290 Q CA 2.288 57.917 55.803 -0.291 0.000 0.844 290 Q CB -0.475 27.869 28.738 -0.656 0.000 0.898 290 Q HN 0.609 nan 8.270 nan 0.000 0.426 291 S N 0.050 115.699 115.700 -0.086 0.000 2.368 291 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 291 S C 1.919 176.556 174.600 0.062 0.000 1.030 291 S CA 1.032 59.286 58.200 0.091 0.000 0.999 291 S CB -0.602 62.669 63.200 0.118 0.000 0.844 291 S HN 0.601 nan 8.310 nan 0.000 0.459 292 A N 1.147 124.014 122.820 0.079 0.000 1.969 292 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 292 A C 2.290 179.951 177.584 0.128 0.000 1.169 292 A CA 1.892 54.039 52.037 0.183 0.000 0.635 292 A CB -1.156 17.965 19.000 0.201 0.000 0.810 292 A HN 0.470 nan 8.150 nan 0.000 0.445 293 T N 0.300 114.883 114.554 0.048 0.000 2.777 293 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 293 T C 1.498 176.199 174.700 0.001 0.000 1.040 293 T CA 1.475 63.590 62.100 0.026 0.000 1.141 293 T CB -0.393 68.467 68.868 -0.013 0.000 0.868 293 T HN 0.472 nan 8.240 nan 0.000 0.444 294 D N 1.250 121.646 120.400 -0.008 0.000 2.104 294 D HA -0.036 4.604 4.640 -0.000 0.000 0.194 294 D C 2.097 178.339 176.300 -0.097 0.000 0.994 294 D CA 0.943 54.934 54.000 -0.015 0.000 0.830 294 D CB -0.335 40.489 40.800 0.041 0.000 0.959 294 D HN 0.330 nan 8.370 nan 0.000 0.452 295 L N -1.160 119.933 121.223 -0.217 0.000 2.131 295 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 295 L C 1.477 177.933 176.870 -0.690 0.000 1.087 295 L CA 0.860 55.371 54.840 -0.547 0.000 0.767 295 L CB -0.099 41.416 42.059 -0.907 0.000 0.917 295 L HN 0.064 nan 8.230 nan 0.000 0.441 296 Y N -0.838 119.484 120.300 0.037 0.000 2.471 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.249 296 Y C 0.979 176.891 175.900 0.019 0.000 1.116 296 Y CA -0.198 57.918 58.100 0.028 0.000 1.240 296 Y CB 0.554 39.031 38.460 0.029 0.000 1.251 296 Y HN 0.055 nan 8.280 nan 0.000 0.527 297 G N 0.395 109.260 108.800 0.109 0.000 2.697 297 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G C 0.643 175.583 174.900 0.067 0.000 1.179 297 G CA -0.238 44.905 45.100 0.072 0.000 0.765 297 G HN 0.370 nan 8.290 nan 0.000 0.649 298 S N -0.867 114.856 115.700 0.037 0.000 2.419 298 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 298 S C 1.970 176.586 174.600 0.027 0.000 1.016 298 S CA 2.340 60.555 58.200 0.025 0.000 0.974 298 S CB -0.212 62.993 63.200 0.009 0.000 0.786 298 S HN 2.254 nan 8.310 nan 0.000 0.492 299 T N 0.312 114.884 114.554 0.030 0.000 3.214 299 T HA 0.382 4.732 4.350 -0.000 0.000 0.264 299 T C 0.475 175.193 174.700 0.030 0.000 1.012 299 T CA -0.096 62.019 62.100 0.025 0.000 0.901 299 T CB -0.321 68.558 68.868 0.018 0.000 1.070 299 T HN 0.472 nan 8.240 nan 0.000 0.561 300 S N 0.435 116.162 115.700 0.046 0.000 2.632 300 S HA 0.296 4.766 4.470 -0.000 0.000 0.267 300 S C 1.234 175.845 174.600 0.017 0.000 1.276 300 S CA -0.605 57.622 58.200 0.046 0.000 0.998 300 S CB 1.659 64.919 63.200 0.100 0.000 0.953 300 S HN 0.206 nan 8.310 nan 0.000 0.547 301 Q N 0.652 120.444 119.800 -0.013 0.000 2.167 301 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 301 Q C 1.541 177.515 176.000 -0.044 0.000 0.970 301 Q CA 1.892 57.675 55.803 -0.032 0.000 0.855 301 Q CB -0.566 28.140 28.738 -0.052 0.000 0.911 301 Q HN 0.855 nan 8.270 nan 0.000 0.438 302 E N -0.733 119.422 120.200 -0.075 0.000 2.058 302 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 302 E C 1.965 178.581 176.600 0.027 0.000 0.997 302 E CA 1.546 57.895 56.400 -0.085 0.000 0.801 302 E CB -0.370 29.194 29.700 -0.227 0.000 0.746 302 E HN 0.198 nan 8.360 nan 0.000 0.450 303 V N 0.861 120.813 119.914 0.063 0.000 2.343 303 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 303 V C 2.189 178.311 176.094 0.047 0.000 1.051 303 V CA 1.745 64.086 62.300 0.068 0.000 1.036 303 V CB -0.846 31.013 31.823 0.060 0.000 0.654 303 V HN 0.360 nan 8.190 nan 0.000 0.451 304 A N -0.375 122.462 122.820 0.028 0.000 1.883 304 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 304 A C 2.491 180.089 177.584 0.024 0.000 1.186 304 A CA 2.385 54.435 52.037 0.021 0.000 0.624 304 A CB -0.753 18.252 19.000 0.008 0.000 0.822 304 A HN 0.508 nan 8.150 nan 0.000 0.444 305 S N -0.577 115.129 115.700 0.010 0.000 2.382 305 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 305 S C 1.872 176.491 174.600 0.031 0.000 1.027 305 S CA 1.333 59.533 58.200 -0.000 0.000 0.991 305 S CB -0.397 62.783 63.200 -0.033 0.000 0.823 305 S HN 0.349 nan 8.310 nan 0.000 0.469 306 V N 1.948 121.908 119.914 0.077 0.000 2.343 306 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 306 V C 2.249 178.484 176.094 0.235 0.000 1.051 306 V CA 1.608 64.007 62.300 0.165 0.000 1.036 306 V CB -0.517 31.419 31.823 0.189 0.000 0.654 306 V HN 0.430 nan 8.190 nan 0.000 0.451 307 K N -0.545 119.945 120.400 0.150 0.000 2.057 307 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 307 K C 2.338 179.015 176.600 0.129 0.000 1.049 307 K CA 1.265 57.635 56.287 0.138 0.000 0.931 307 K CB -0.233 32.307 32.500 0.066 0.000 0.714 307 K HN 0.388 nan 8.250 nan 0.000 0.440 308 Q N 0.202 120.050 119.800 0.079 0.000 2.084 308 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 308 Q C 2.223 178.253 176.000 0.050 0.000 0.978 308 Q CA 1.570 57.407 55.803 0.057 0.000 0.844 308 Q CB -0.283 28.472 28.738 0.028 0.000 0.898 308 Q HN 0.335 nan 8.270 nan 0.000 0.426 309 A N 0.074 122.899 122.820 0.008 0.000 1.877 309 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 309 A C 1.892 179.400 177.584 -0.126 0.000 1.186 309 A CA 1.188 53.168 52.037 -0.095 0.000 0.620 309 A CB -0.799 18.074 19.000 -0.211 0.000 0.822 309 A HN 0.271 nan 8.150 nan 0.000 0.443 310 F N 0.525 120.484 119.950 0.016 0.000 2.234 310 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 310 F C 2.027 177.819 175.800 -0.012 0.000 1.087 310 F CA 1.449 59.444 58.000 -0.009 0.000 1.340 310 F CB -0.235 38.746 39.000 -0.032 0.000 1.031 310 F HN 0.201 nan 8.300 nan 0.000 0.500 311 D N 0.021 120.519 120.400 0.164 0.000 2.117 311 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 311 D C 2.377 178.742 176.300 0.109 0.000 0.987 311 D CA 1.339 55.404 54.000 0.108 0.000 0.829 311 D CB -0.541 40.313 40.800 0.090 0.000 0.961 311 D HN 0.219 nan 8.370 nan 0.000 0.460 312 A N 0.639 123.534 122.820 0.126 0.000 1.940 312 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 312 A C 2.188 179.932 177.584 0.267 0.000 1.176 312 A CA 1.806 53.970 52.037 0.212 0.000 0.631 312 A CB -0.508 18.630 19.000 0.230 0.000 0.814 312 A HN 0.253 nan 8.150 nan 0.000 0.446 313 V N -3.833 116.154 119.914 0.121 0.000 3.596 313 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 313 V C 1.230 177.061 176.094 -0.438 0.000 1.336 313 V CA 0.492 62.782 62.300 -0.015 0.000 1.137 313 V CB -0.939 30.909 31.823 0.042 0.000 0.966 313 V HN 1.485 nan 8.190 nan 0.000 0.428 314 G N 0.216 108.816 108.800 -0.333 0.000 2.160 314 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 314 G C 0.001 174.821 174.900 -0.133 0.000 1.008 314 G CA 0.177 45.105 45.100 -0.287 0.000 0.724 314 G HN 0.882 nan 8.290 nan 0.000 0.514 315 V N 1.024 120.896 119.914 -0.069 0.000 2.333 315 V HA 0.540 4.660 4.120 -0.000 0.000 0.274 315 V C 0.649 176.696 176.094 -0.078 0.000 1.028 315 V CA -0.128 62.095 62.300 -0.129 0.000 0.851 315 V CB 1.426 33.293 31.823 0.073 0.000 1.000 315 V HN 0.484 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.315 120.400 -0.142 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543