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 2d5h_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITSSKFNEcQ LNNLNALEPD HRVESEGGLI ETWNSQHPEL QcAGVTVSKR DATA SEQUENCE TLNRNGLHLP SYSPYPQMII VVQGKGAIGF AFPGcPETFX XXXXXXXXXX DATA SEQUENCE XXXXXXLQDS HQKIRHFNEG DVLVIPPGVP YWTYNTGDEP VVAISLLDTS DATA SEQUENCE NFNNQLDQNP RVFYLAGNPD IEHPETMQXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE GGSVLSGFSK HFLAQSFNTN EDTAEKLRSP DDERKQIVTV EGGLSVISXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXNIcTMK LHENIARPSR ADFYNPKAGR DATA SEQUENCE ISTLNSLTLP ALRQFGLSAQ YVVLYRNGIY SPHWNLNANS VIYVTRGKGR DATA SEQUENCE VRVVNXQGNA VFDGELRRGQ LLVVPQNFVV AEQGGEQGLE YVVFKTHHNA DATA SEQUENCE VSSYIKDVFR AIPSEVLSNS YNLGQSQVRQ LKYQGNSGPL VNP 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 0.000 176.105 176.117 -0.021 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 2 T N -0.337 114.209 114.554 -0.014 0.000 1.672 2 T HA 0.358 4.708 4.350 0.000 0.000 0.180 2 T C 0.981 175.664 174.700 -0.029 0.000 0.699 2 T CA 0.502 62.581 62.100 -0.034 0.000 1.153 2 T CB 0.599 69.460 68.868 -0.012 0.000 3.217 2 T HN 1.069 nan 8.240 nan 0.000 0.426 3 S N -0.028 115.666 115.700 -0.010 0.000 3.119 3 S HA -0.145 4.325 4.470 0.000 0.000 0.298 3 S C 0.309 174.898 174.600 -0.018 0.000 1.294 3 S CA 0.884 59.088 58.200 0.005 0.000 1.091 3 S CB -2.908 60.317 63.200 0.041 0.000 1.271 3 S HN 2.412 nan 8.310 nan 0.000 0.693 4 S N -2.032 113.632 115.700 -0.060 0.000 2.697 4 S HA 0.719 5.189 4.470 0.000 0.000 0.313 4 S C -0.870 173.621 174.600 -0.181 0.000 0.954 4 S CA -0.958 57.192 58.200 -0.085 0.000 0.831 4 S CB 1.477 64.647 63.200 -0.050 0.000 1.030 4 S HN 0.300 nan 8.310 nan 0.000 0.466 5 K N 0.542 120.790 120.400 -0.253 0.000 1.874 5 K HA 0.646 4.966 4.320 0.000 0.000 0.303 5 K C 0.325 176.653 176.600 -0.453 0.000 0.934 5 K CA -0.523 55.417 56.287 -0.579 0.000 0.681 5 K CB -0.675 31.236 32.500 -0.982 0.000 3.365 5 K HN 0.505 nan 8.250 nan 0.000 1.184 6 F N 1.575 121.536 119.950 0.018 0.000 2.153 6 F HA 0.147 4.675 4.527 0.000 0.000 0.276 6 F C 1.408 177.220 175.800 0.021 0.000 1.340 6 F CA 0.195 58.206 58.000 0.018 0.000 1.094 6 F CB -1.200 37.810 39.000 0.016 0.000 0.964 6 F HN 0.235 nan 8.300 nan 0.000 0.522 7 N N -0.132 118.777 118.700 0.347 0.000 2.421 7 N HA 0.031 4.771 4.740 0.000 0.000 0.201 7 N C 1.025 176.626 175.510 0.152 0.000 1.198 7 N CA 0.134 53.293 53.050 0.180 0.000 0.838 7 N CB -0.470 38.090 38.487 0.120 0.000 1.011 7 N HN 0.452 nan 8.380 nan 0.000 0.463 8 E N -0.213 120.088 120.200 0.168 0.000 2.086 8 E HA -0.185 4.165 4.350 0.000 0.000 0.200 8 E C 0.446 177.084 176.600 0.063 0.000 1.012 8 E CA 1.052 57.517 56.400 0.109 0.000 0.812 8 E CB -0.011 29.731 29.700 0.071 0.000 0.743 8 E HN 0.436 nan 8.360 nan 0.000 0.453 9 c N 0.152 118.786 118.600 0.056 0.000 2.855 9 c HA 0.141 4.711 4.570 0.000 0.000 0.279 9 c C 1.013 175.161 174.090 0.096 0.000 1.270 9 c CA -0.651 55.701 56.329 0.038 0.000 1.702 9 c CB -0.474 42.042 42.510 0.011 0.000 1.949 9 c HN 0.268 nan 8.230 nan 0.000 0.618 10 Q N 1.737 121.598 119.800 0.102 0.000 3.223 10 Q HA 0.275 4.615 4.340 0.000 0.000 0.299 10 Q C -0.466 175.598 176.000 0.106 0.000 1.385 10 Q CA 0.428 56.298 55.803 0.112 0.000 0.942 10 Q CB -0.707 28.085 28.738 0.090 0.000 1.748 10 Q HN 0.598 nan 8.270 nan 0.000 0.523 11 L N 1.968 123.272 121.223 0.136 0.000 2.261 11 L HA 0.304 4.644 4.340 0.000 0.000 0.289 11 L C 0.959 177.912 176.870 0.139 0.000 1.059 11 L CA -0.488 54.423 54.840 0.119 0.000 0.816 11 L CB 0.813 42.930 42.059 0.098 0.000 1.191 11 L HN 0.381 nan 8.230 nan 0.000 0.431 12 N N 2.074 120.830 118.700 0.093 0.000 2.457 12 N HA -0.047 4.693 4.740 0.000 0.000 0.180 12 N C 0.095 175.654 175.510 0.082 0.000 1.050 12 N CA 0.654 53.749 53.050 0.075 0.000 0.906 12 N CB 0.151 38.666 38.487 0.045 0.000 0.968 12 N HN 0.599 nan 8.380 nan 0.000 0.445 13 N N 0.126 118.883 118.700 0.094 0.000 2.521 13 N HA 0.131 4.872 4.740 0.000 0.000 0.269 13 N C -1.885 173.700 175.510 0.124 0.000 1.079 13 N CA -0.398 52.713 53.050 0.101 0.000 0.980 13 N CB 1.152 39.675 38.487 0.059 0.000 1.667 13 N HN -0.232 nan 8.380 nan 0.000 0.498 14 L N 2.353 123.687 121.223 0.185 0.000 2.343 14 L HA 0.523 4.863 4.340 0.000 0.000 0.275 14 L C 0.350 177.390 176.870 0.283 0.000 1.056 14 L CA -0.287 54.677 54.840 0.207 0.000 0.804 14 L CB 0.792 42.978 42.059 0.213 0.000 1.203 14 L HN 0.495 nan 8.230 nan 0.000 0.440 15 N N 0.703 119.534 118.700 0.218 0.000 2.284 15 N HA 0.619 5.359 4.740 0.000 0.000 0.300 15 N C -0.891 174.763 175.510 0.239 0.000 1.047 15 N CA -0.806 52.383 53.050 0.232 0.000 0.821 15 N CB 1.745 40.311 38.487 0.130 0.000 1.337 15 N HN 0.700 nan 8.380 nan 0.000 0.482 16 A N 3.232 126.236 122.820 0.307 0.000 2.797 16 A HA 0.211 4.531 4.320 0.000 0.000 0.296 16 A C 0.327 178.049 177.584 0.229 0.000 1.580 16 A CA -0.254 51.922 52.037 0.231 0.000 1.277 16 A CB -0.832 18.336 19.000 0.281 0.000 1.101 16 A HN 0.593 nan 8.150 nan 0.000 0.562 17 L N 1.382 122.766 121.223 0.269 0.000 2.467 17 L HA 0.316 4.656 4.340 0.000 0.000 0.270 17 L C 0.697 177.883 176.870 0.526 0.000 1.205 17 L CA 0.187 55.270 54.840 0.405 0.000 0.828 17 L CB 0.282 42.658 42.059 0.528 0.000 1.101 17 L HN 0.649 nan 8.230 nan 0.000 0.479 18 E N 1.028 121.482 120.200 0.423 0.000 2.433 18 E HA 0.399 4.749 4.350 0.000 0.000 0.273 18 E C -2.545 173.800 176.600 -0.425 0.000 0.950 18 E CA -2.075 54.468 56.400 0.237 0.000 0.796 18 E CB 2.009 31.780 29.700 0.119 0.000 1.330 18 E HN 0.323 nan 8.360 nan 0.000 0.455 19 P HA -0.006 nan 4.420 nan 0.000 0.267 19 P C -0.697 176.351 177.300 -0.420 0.000 1.209 19 P CA 0.395 62.853 63.100 -1.069 0.000 0.763 19 P CB 0.297 31.465 31.700 -0.888 0.000 0.816 20 D N 1.862 122.096 120.400 -0.277 0.000 2.559 20 D HA 0.103 4.743 4.640 0.000 0.000 0.234 20 D C -0.422 175.913 176.300 0.058 0.000 1.226 20 D CA -0.066 53.901 54.000 -0.055 0.000 0.830 20 D CB -0.182 40.644 40.800 0.044 0.000 1.028 20 D HN 0.388 nan 8.370 nan 0.000 0.492 21 H N 0.750 119.741 119.070 -0.132 0.000 3.163 21 H HA 0.206 4.762 4.556 0.000 0.000 0.298 21 H C -1.321 173.956 175.328 -0.085 0.000 1.187 21 H CA -0.692 55.311 56.048 -0.075 0.000 1.525 21 H CB 0.900 30.644 29.762 -0.030 0.000 2.172 21 H HN 0.081 nan 8.280 nan 0.000 0.397 22 R N 3.136 123.379 120.500 -0.427 0.000 2.664 22 R HA 0.802 5.142 4.340 0.000 0.000 0.286 22 R C -1.599 174.442 176.300 -0.431 0.000 0.967 22 R CA -1.147 54.751 56.100 -0.336 0.000 0.933 22 R CB 2.035 32.222 30.300 -0.189 0.000 1.146 22 R HN 0.159 nan 8.270 nan 0.000 0.468 23 V N 2.476 122.230 119.914 -0.266 0.000 2.409 23 V HA 0.224 4.344 4.120 0.000 0.000 0.290 23 V C -0.544 175.487 176.094 -0.106 0.000 1.017 23 V CA -0.732 61.452 62.300 -0.194 0.000 0.841 23 V CB 1.562 33.299 31.823 -0.144 0.000 1.003 23 V HN 0.811 nan 8.190 nan 0.000 0.426 24 E N 2.733 122.879 120.200 -0.090 0.000 2.081 24 E HA 0.443 4.793 4.350 0.000 0.000 0.281 24 E C -0.188 176.385 176.600 -0.046 0.000 0.986 24 E CA -0.036 56.330 56.400 -0.056 0.000 0.796 24 E CB 1.767 31.437 29.700 -0.049 0.000 1.085 24 E HN 0.604 nan 8.360 nan 0.000 0.398 25 S N 2.011 117.692 115.700 -0.031 0.000 2.758 25 S HA 0.059 4.529 4.470 0.000 0.000 0.292 25 S C 1.203 175.793 174.600 -0.017 0.000 1.131 25 S CA -0.508 57.674 58.200 -0.030 0.000 0.997 25 S CB 1.413 64.601 63.200 -0.020 0.000 1.111 25 S HN 0.708 nan 8.310 nan 0.000 0.552 26 E N 0.600 120.789 120.200 -0.018 0.000 2.085 26 E HA -0.075 4.275 4.350 0.000 0.000 0.194 26 E C 0.840 177.445 176.600 0.009 0.000 0.994 26 E CA 1.298 57.693 56.400 -0.008 0.000 0.801 26 E CB -0.478 29.214 29.700 -0.013 0.000 0.743 26 E HN 0.701 nan 8.360 nan 0.000 0.453 27 G N -0.275 108.539 108.800 0.023 0.000 4.828 27 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 27 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 27 G C -0.297 174.636 174.900 0.056 0.000 1.288 27 G CA 0.101 45.227 45.100 0.043 0.000 0.987 27 G HN 0.464 nan 8.290 nan 0.000 0.587 28 G N -0.608 108.217 108.800 0.041 0.000 2.322 28 G HA2 0.526 4.486 3.960 0.000 0.000 0.295 28 G HA3 0.526 4.486 3.960 0.000 0.000 0.295 28 G C -2.465 172.453 174.900 0.029 0.000 1.369 28 G CA -0.679 44.450 45.100 0.049 0.000 0.821 28 G HN 0.802 nan 8.290 nan 0.000 0.536 29 L N -0.478 120.763 121.223 0.030 0.000 2.422 29 L HA 0.870 5.210 4.340 0.000 0.000 0.264 29 L C -1.155 175.723 176.870 0.014 0.000 0.984 29 L CA -0.823 54.020 54.840 0.006 0.000 0.819 29 L CB 1.978 44.036 42.059 -0.002 0.000 1.330 29 L HN 0.550 nan 8.230 nan 0.000 0.410 30 I N 3.886 124.451 120.570 -0.009 0.000 2.563 30 I HA 0.322 4.492 4.170 0.000 0.000 0.276 30 I C -0.664 175.435 176.117 -0.029 0.000 1.074 30 I CA -0.387 60.919 61.300 0.009 0.000 1.124 30 I CB 1.354 39.378 38.000 0.041 0.000 1.225 30 I HN 0.599 nan 8.210 nan 0.000 0.482 31 E N 4.337 124.518 120.200 -0.031 0.000 2.249 31 E HA 0.482 4.832 4.350 0.000 0.000 0.280 31 E C -0.238 176.331 176.600 -0.052 0.000 1.016 31 E CA -0.420 55.913 56.400 -0.111 0.000 0.830 31 E CB 1.717 31.307 29.700 -0.184 0.000 1.081 31 E HN 0.527 nan 8.360 nan 0.000 0.395 32 T N -0.730 113.790 114.554 -0.057 0.000 2.912 32 T HA 0.332 4.682 4.350 0.000 0.000 0.299 32 T C -0.762 173.949 174.700 0.017 0.000 1.052 32 T CA -0.951 61.237 62.100 0.147 0.000 0.996 32 T CB 0.752 69.841 68.868 0.369 0.000 1.070 32 T HN 0.399 nan 8.240 nan 0.000 0.465 33 W N 2.425 123.707 121.300 -0.030 0.000 2.272 33 W HA 0.288 4.948 4.660 0.000 0.000 0.318 33 W C 0.899 177.286 176.519 -0.221 0.000 1.255 33 W CA -0.600 56.667 57.345 -0.130 0.000 1.200 33 W CB 0.758 30.114 29.460 -0.173 0.000 1.170 33 W HN 0.814 nan 8.180 nan 0.000 0.549 34 N N 1.495 120.107 118.700 -0.147 0.000 2.429 34 N HA -0.084 4.657 4.740 0.000 0.000 0.271 34 N C 1.206 176.582 175.510 -0.222 0.000 1.272 34 N CA 0.048 53.001 53.050 -0.161 0.000 0.921 34 N CB 0.693 39.157 38.487 -0.039 0.000 1.128 34 N HN 0.357 nan 8.380 nan 0.000 0.481 35 S N 2.692 118.309 115.700 -0.139 0.000 2.723 35 S HA -0.084 4.386 4.470 0.000 0.000 0.231 35 S C 0.871 175.436 174.600 -0.058 0.000 0.967 35 S CA 0.539 58.658 58.200 -0.135 0.000 0.958 35 S CB 0.084 63.180 63.200 -0.174 0.000 0.778 35 S HN 0.731 nan 8.310 nan 0.000 0.537 36 Q N -0.176 119.630 119.800 0.009 0.000 2.217 36 Q HA 0.183 4.523 4.340 0.000 0.000 0.217 36 Q C -0.398 175.710 176.000 0.179 0.000 0.844 36 Q CA -0.210 55.642 55.803 0.081 0.000 0.957 36 Q CB 0.324 29.110 28.738 0.080 0.000 1.127 36 Q HN 0.771 nan 8.270 nan 0.000 0.503 37 H N 1.389 120.474 119.070 0.024 0.000 3.001 37 H HA -0.037 4.519 4.556 0.000 0.000 0.334 37 H C -1.605 173.734 175.328 0.019 0.000 1.034 37 H CA -1.533 54.535 56.048 0.033 0.000 1.420 37 H CB 0.687 30.483 29.762 0.058 0.000 1.405 37 H HN -0.011 nan 8.280 nan 0.000 0.593 38 P HA -0.226 nan 4.420 nan 0.000 0.217 38 P C 0.786 178.118 177.300 0.054 0.000 1.148 38 P CA 1.435 64.578 63.100 0.071 0.000 0.834 38 P CB 0.317 32.048 31.700 0.052 0.000 0.783 39 E N -0.945 119.297 120.200 0.070 0.000 2.016 39 E HA -0.106 4.244 4.350 0.000 0.000 0.190 39 E C 1.981 178.573 176.600 -0.013 0.000 0.985 39 E CA 0.891 57.302 56.400 0.018 0.000 0.802 39 E CB -1.149 28.572 29.700 0.035 0.000 0.762 39 E HN 0.056 nan 8.360 nan 0.000 0.448 40 L N 1.127 122.350 121.223 0.001 0.000 2.079 40 L HA -0.207 4.133 4.340 0.000 0.000 0.210 40 L C 2.197 179.034 176.870 -0.055 0.000 1.081 40 L CA 1.763 56.568 54.840 -0.058 0.000 0.752 40 L CB -1.253 40.755 42.059 -0.085 0.000 0.896 40 L HN 0.283 nan 8.230 nan 0.000 0.433 41 Q N -1.671 118.120 119.800 -0.016 0.000 2.172 41 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 41 Q C 2.525 178.514 176.000 -0.017 0.000 0.964 41 Q CA 1.628 57.424 55.803 -0.011 0.000 0.855 41 Q CB -0.193 28.558 28.738 0.022 0.000 0.918 41 Q HN 0.640 nan 8.270 nan 0.000 0.444 42 c N 0.326 118.913 118.600 -0.022 0.000 2.489 42 c HA 0.061 4.631 4.570 0.000 0.000 0.279 42 c C 2.815 176.870 174.090 -0.059 0.000 1.266 42 c CA 1.015 57.322 56.329 -0.037 0.000 1.707 42 c CB -0.953 41.523 42.510 -0.057 0.000 2.059 42 c HN 0.546 nan 8.230 nan 0.000 0.481 43 A N -0.346 122.428 122.820 -0.076 0.000 2.076 43 A HA 0.241 4.561 4.320 0.000 0.000 0.220 43 A C 2.105 179.646 177.584 -0.071 0.000 1.160 43 A CA 1.953 53.942 52.037 -0.080 0.000 0.653 43 A CB -1.430 17.513 19.000 -0.095 0.000 0.801 43 A HN 1.905 nan 8.150 nan 0.000 0.455 44 G N -1.705 107.052 108.800 -0.073 0.000 2.179 44 G HA2 -0.045 3.915 3.960 0.000 0.000 0.257 44 G HA3 -0.045 3.915 3.960 0.000 0.000 0.257 44 G C 0.255 175.082 174.900 -0.122 0.000 1.010 44 G CA 0.968 46.021 45.100 -0.078 0.000 0.736 44 G HN 2.020 nan 8.290 nan 0.000 0.513 45 V N -4.044 115.781 119.914 -0.148 0.000 3.012 45 V HA 0.948 5.069 4.120 0.000 0.000 0.307 45 V C -0.193 175.758 176.094 -0.238 0.000 1.166 45 V CA 0.089 62.262 62.300 -0.211 0.000 0.974 45 V CB 1.779 33.482 31.823 -0.200 0.000 1.040 45 V HN 0.809 nan 8.190 nan 0.000 0.428 46 T N 1.541 115.919 114.554 -0.294 0.000 2.841 46 T HA 0.872 5.222 4.350 0.000 0.000 0.276 46 T C -1.037 173.477 174.700 -0.311 0.000 1.003 46 T CA -0.326 61.607 62.100 -0.278 0.000 0.995 46 T CB 1.832 70.526 68.868 -0.290 0.000 1.260 46 T HN 1.034 nan 8.240 nan 0.000 0.581 47 V N 1.064 120.836 119.914 -0.237 0.000 3.078 47 V HA 0.794 4.914 4.120 0.000 0.000 0.311 47 V C -0.773 175.387 176.094 0.109 0.000 1.138 47 V CA -0.826 61.314 62.300 -0.266 0.000 1.007 47 V CB 2.169 33.569 31.823 -0.706 0.000 1.045 47 V HN 0.869 nan 8.190 nan 0.000 0.432 48 S N 2.436 118.197 115.700 0.100 0.000 2.720 48 S HA 0.437 4.907 4.470 0.000 0.000 0.278 48 S C -1.010 173.716 174.600 0.210 0.000 1.172 48 S CA -0.675 57.693 58.200 0.280 0.000 1.019 48 S CB 0.941 64.295 63.200 0.256 0.000 1.049 48 S HN 0.768 nan 8.310 nan 0.000 0.483 49 K N 3.964 124.571 120.400 0.346 0.000 2.258 49 K HA 0.466 4.786 4.320 0.000 0.000 0.284 49 K C -0.605 176.053 176.600 0.096 0.000 1.051 49 K CA -0.447 55.958 56.287 0.197 0.000 0.923 49 K CB 0.520 33.192 32.500 0.288 0.000 1.046 49 K HN 0.616 nan 8.250 nan 0.000 0.474 50 R N 2.118 122.641 120.500 0.040 0.000 2.599 50 R HA 0.342 4.682 4.340 0.000 0.000 0.295 50 R C -1.161 175.150 176.300 0.018 0.000 0.963 50 R CA -0.735 55.371 56.100 0.010 0.000 0.883 50 R CB 2.345 32.608 30.300 -0.061 0.000 1.171 50 R HN 0.484 nan 8.270 nan 0.000 0.450 51 T N 3.798 118.371 114.554 0.033 0.000 2.906 51 T HA 0.364 4.714 4.350 0.000 0.000 0.302 51 T C -0.482 174.251 174.700 0.056 0.000 1.002 51 T CA -0.661 61.467 62.100 0.046 0.000 0.988 51 T CB 0.691 69.589 68.868 0.049 0.000 0.972 51 T HN 0.218 nan 8.240 nan 0.000 0.447 52 L N 3.898 125.161 121.223 0.067 0.000 2.275 52 L HA 0.477 4.817 4.340 0.000 0.000 0.288 52 L C 0.410 177.319 176.870 0.064 0.000 1.046 52 L CA -0.905 53.986 54.840 0.085 0.000 0.805 52 L CB 0.771 42.898 42.059 0.114 0.000 1.193 52 L HN 0.527 nan 8.230 nan 0.000 0.426 53 N N 1.671 120.406 118.700 0.058 0.000 2.408 53 N HA 0.271 5.011 4.740 0.000 0.000 0.260 53 N C -0.140 175.388 175.510 0.029 0.000 1.242 53 N CA -0.794 52.281 53.050 0.040 0.000 0.959 53 N CB 0.422 38.932 38.487 0.038 0.000 1.201 53 N HN 0.432 nan 8.380 nan 0.000 0.511 54 R N 1.306 121.816 120.500 0.016 0.000 2.500 54 R HA -0.207 4.133 4.340 0.000 0.000 0.281 54 R C -0.442 175.876 176.300 0.028 0.000 0.953 54 R CA 0.472 56.573 56.100 0.002 0.000 1.108 54 R CB -0.291 30.015 30.300 0.009 0.000 0.901 54 R HN 0.610 nan 8.270 nan 0.000 0.410 55 N N 1.234 119.940 118.700 0.011 0.000 2.747 55 N HA -0.144 4.596 4.740 0.000 0.000 0.249 55 N C -0.520 175.135 175.510 0.242 0.000 1.107 55 N CA 1.384 54.535 53.050 0.168 0.000 0.707 55 N CB -0.942 37.647 38.487 0.169 0.000 1.054 55 N HN 0.797 nan 8.380 nan 0.000 0.555 56 G N 0.311 109.193 108.800 0.137 0.000 2.353 56 G HA2 0.519 4.479 3.960 0.000 0.000 0.284 56 G HA3 0.519 4.479 3.960 0.000 0.000 0.284 56 G C -0.226 174.874 174.900 0.334 0.000 1.172 56 G CA -0.363 44.849 45.100 0.185 0.000 0.854 56 G HN 0.169 nan 8.290 nan 0.000 0.485 57 L N 2.830 124.236 121.223 0.305 0.000 2.356 57 L HA 0.471 4.811 4.340 0.000 0.000 0.277 57 L C -1.253 175.762 176.870 0.243 0.000 0.996 57 L CA -0.948 54.092 54.840 0.334 0.000 0.822 57 L CB 1.812 43.982 42.059 0.185 0.000 1.256 57 L HN 0.689 nan 8.230 nan 0.000 0.413 58 H N 5.280 124.464 119.070 0.189 0.000 2.741 58 H HA 0.394 4.950 4.556 0.000 0.000 0.282 58 H C -0.328 175.066 175.328 0.110 0.000 1.122 58 H CA -0.391 55.728 56.048 0.118 0.000 1.293 58 H CB 0.371 30.176 29.762 0.072 0.000 1.415 58 H HN 0.601 nan 8.280 nan 0.000 0.472 59 L N 6.630 127.739 121.223 -0.189 0.000 2.593 59 L HA 0.010 4.350 4.340 0.000 0.000 0.287 59 L C -1.760 175.057 176.870 -0.090 0.000 1.243 59 L CA -1.433 53.344 54.840 -0.105 0.000 0.890 59 L CB -0.044 41.956 42.059 -0.099 0.000 1.134 59 L HN 0.571 nan 8.230 nan 0.000 0.502 60 P HA -0.044 nan 4.420 nan 0.000 0.264 60 P C -0.589 176.665 177.300 -0.076 0.000 1.173 60 P CA 0.440 63.534 63.100 -0.010 0.000 0.761 60 P CB 0.649 32.399 31.700 0.083 0.000 0.794 61 S N 1.618 117.190 115.700 -0.213 0.000 2.636 61 S HA 0.799 5.269 4.470 0.000 0.000 0.266 61 S C -1.659 172.991 174.600 0.083 0.000 1.147 61 S CA -0.815 57.227 58.200 -0.263 0.000 0.815 61 S CB 1.277 63.879 63.200 -0.997 0.000 1.119 61 S HN 0.504 nan 8.310 nan 0.000 0.470 62 Y N -1.962 118.288 120.300 -0.084 0.000 2.624 62 Y HA 0.866 5.416 4.550 0.000 0.000 0.334 62 Y C -1.130 174.752 175.900 -0.031 0.000 1.155 62 Y CA -0.963 57.147 58.100 0.016 0.000 1.046 62 Y CB 0.928 39.384 38.460 -0.006 0.000 1.316 62 Y HN 0.798 nan 8.280 nan 0.000 0.457 63 S N 2.098 117.743 115.700 -0.091 0.000 2.570 63 S HA 0.468 4.938 4.470 0.000 0.000 0.286 63 S C -2.421 171.944 174.600 -0.393 0.000 1.099 63 S CA -1.446 56.530 58.200 -0.372 0.000 0.913 63 S CB 2.419 65.152 63.200 -0.777 0.000 1.085 63 S HN 0.691 nan 8.310 nan 0.000 0.480 64 P HA -0.021 nan 4.420 nan 0.000 0.234 64 P C -0.555 176.685 177.300 -0.101 0.000 1.167 64 P CA 0.912 63.913 63.100 -0.165 0.000 0.763 64 P CB -0.280 31.414 31.700 -0.011 0.000 0.835 65 Y N -1.696 118.621 120.300 0.028 0.000 2.524 65 Y HA 0.772 5.322 4.550 0.000 0.000 0.344 65 Y C -2.734 173.141 175.900 -0.040 0.000 1.012 65 Y CA -3.992 54.099 58.100 -0.016 0.000 1.068 65 Y CB 0.098 38.538 38.460 -0.034 0.000 1.249 65 Y HN -0.301 nan 8.280 nan 0.000 0.468 66 P HA 0.127 nan 4.420 nan 0.000 0.272 66 P C -1.528 175.777 177.300 0.009 0.000 1.230 66 P CA -0.201 62.865 63.100 -0.057 0.000 0.788 66 P CB 1.230 32.863 31.700 -0.112 0.000 0.949 67 Q N 1.060 120.796 119.800 -0.108 0.000 2.304 67 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 67 Q C -0.568 175.371 176.000 -0.101 0.000 1.035 67 Q CA -0.589 55.176 55.803 -0.064 0.000 0.781 67 Q CB 2.470 31.170 28.738 -0.064 0.000 1.261 67 Q HN 0.440 nan 8.270 nan 0.000 0.444 68 M N 4.484 124.066 119.600 -0.031 0.000 2.063 68 M HA 0.444 4.924 4.480 0.000 0.000 0.348 68 M C -1.630 174.739 176.300 0.114 0.000 1.180 68 M CA -0.316 55.022 55.300 0.064 0.000 1.059 68 M CB 0.427 33.157 32.600 0.217 0.000 1.544 68 M HN 0.639 nan 8.290 nan 0.000 0.447 69 I N 5.762 126.358 120.570 0.042 0.000 2.441 69 I HA 0.443 4.613 4.170 0.000 0.000 0.295 69 I C -0.658 175.485 176.117 0.043 0.000 0.994 69 I CA -0.754 60.557 61.300 0.019 0.000 1.144 69 I CB 1.980 39.915 38.000 -0.110 0.000 1.314 69 I HN 0.613 nan 8.210 nan 0.000 0.445 70 I N 7.406 128.018 120.570 0.070 0.000 2.448 70 I HA 0.261 4.431 4.170 0.000 0.000 0.281 70 I C -0.478 175.649 176.117 0.015 0.000 1.027 70 I CA -0.651 60.667 61.300 0.029 0.000 1.111 70 I CB 1.625 39.634 38.000 0.014 0.000 1.236 70 I HN 0.168 nan 8.210 nan 0.000 0.452 71 V N 8.382 128.296 119.914 -0.000 0.000 2.434 71 V HA -0.026 4.094 4.120 0.000 0.000 0.281 71 V C 1.472 177.594 176.094 0.046 0.000 1.005 71 V CA 0.245 62.566 62.300 0.035 0.000 1.089 71 V CB 0.772 32.669 31.823 0.124 0.000 0.978 71 V HN 0.685 nan 8.190 nan 0.000 0.474 72 V N 1.663 121.619 119.914 0.071 0.000 3.506 72 V HA 0.275 4.395 4.120 0.000 0.000 0.263 72 V C 0.466 176.614 176.094 0.090 0.000 1.203 72 V CA 0.649 63.005 62.300 0.093 0.000 1.133 72 V CB -0.219 31.706 31.823 0.170 0.000 0.802 72 V HN 0.852 nan 8.190 nan 0.000 0.459 73 Q N -0.709 119.144 119.800 0.088 0.000 2.472 73 Q HA 0.527 4.867 4.340 0.000 0.000 0.281 73 Q C 0.162 176.211 176.000 0.080 0.000 0.997 73 Q CA 0.048 55.898 55.803 0.078 0.000 0.828 73 Q CB 2.034 30.821 28.738 0.083 0.000 1.443 73 Q HN 0.803 nan 8.270 nan 0.000 0.390 74 G N 1.996 110.826 108.800 0.050 0.000 2.633 74 G HA2 -0.233 3.727 3.960 0.000 0.000 0.263 74 G HA3 -0.233 3.727 3.960 0.000 0.000 0.263 74 G C -1.225 173.692 174.900 0.028 0.000 1.310 74 G CA 0.515 45.632 45.100 0.029 0.000 0.914 74 G HN 0.927 nan 8.290 nan 0.000 0.569 75 K N -2.080 118.296 120.400 -0.041 0.000 2.658 75 K HA 0.871 5.191 4.320 0.000 0.000 0.293 75 K C 0.061 176.361 176.600 -0.500 0.000 1.026 75 K CA 0.291 56.435 56.287 -0.238 0.000 0.871 75 K CB 0.857 33.203 32.500 -0.258 0.000 1.524 75 K HN 2.307 nan 8.250 nan 0.000 0.400 76 G N -0.926 107.090 108.800 -1.306 0.000 2.500 76 G HA2 0.676 4.636 3.960 0.000 0.000 0.299 76 G HA3 0.676 4.636 3.960 0.000 0.000 0.299 76 G C -1.657 172.714 174.900 -0.881 0.000 1.242 76 G CA -0.381 44.190 45.100 -0.882 0.000 0.859 76 G HN 0.896 nan 8.290 nan 0.000 0.481 77 A N -0.680 122.075 122.820 -0.108 0.000 2.320 77 A HA 0.878 5.198 4.320 0.000 0.000 0.334 77 A C -0.851 176.878 177.584 0.241 0.000 1.147 77 A CA -0.704 51.410 52.037 0.129 0.000 0.820 77 A CB 1.284 20.460 19.000 0.294 0.000 1.218 77 A HN 1.427 nan 8.150 nan 0.000 0.482 78 I N 0.424 120.977 120.570 -0.029 0.000 2.752 78 I HA 0.694 4.864 4.170 0.000 0.000 0.295 78 I C -0.289 175.436 176.117 -0.654 0.000 1.219 78 I CA -0.338 60.748 61.300 -0.357 0.000 1.030 78 I CB 2.233 40.191 38.000 -0.070 0.000 1.259 78 I HN 0.842 nan 8.210 nan 0.000 0.423 79 G N 5.545 113.582 108.800 -1.273 0.000 2.682 79 G HA2 0.632 4.592 3.960 0.000 0.000 0.300 79 G HA3 0.632 4.592 3.960 0.000 0.000 0.300 79 G C -1.635 172.834 174.900 -0.720 0.000 1.391 79 G CA -0.347 44.274 45.100 -0.799 0.000 0.990 79 G HN 0.410 nan 8.290 nan 0.000 0.501 80 F N 0.465 120.230 119.950 -0.308 0.000 2.456 80 F HA 0.764 5.291 4.527 0.000 0.000 0.364 80 F C 0.925 176.571 175.800 -0.256 0.000 1.092 80 F CA -0.572 57.194 58.000 -0.391 0.000 1.125 80 F CB 1.863 40.299 39.000 -0.940 0.000 1.543 80 F HN 0.562 nan 8.300 nan 0.000 0.504 81 A N 0.438 123.169 122.820 -0.148 0.000 3.415 81 A HA 0.477 4.797 4.320 0.000 0.000 0.244 81 A C -1.374 176.175 177.584 -0.059 0.000 0.988 81 A CA -0.390 51.628 52.037 -0.031 0.000 0.991 81 A CB -1.128 17.883 19.000 0.018 0.000 1.240 81 A HN 0.386 nan 8.150 nan 0.000 0.541 82 F N 2.219 122.238 119.950 0.116 0.000 2.543 82 F HA 0.292 4.819 4.527 0.000 0.000 0.375 82 F C -1.361 174.455 175.800 0.027 0.000 1.075 82 F CA -1.428 56.601 58.000 0.049 0.000 1.225 82 F CB 0.275 39.279 39.000 0.007 0.000 1.099 82 F HN 0.288 nan 8.300 nan 0.000 0.561 83 P HA 0.147 nan 4.420 nan 0.000 0.272 83 P C 0.590 177.942 177.300 0.087 0.000 1.223 83 P CA 0.251 63.409 63.100 0.098 0.000 0.784 83 P CB 1.064 32.798 31.700 0.056 0.000 0.923 84 G N 0.535 109.367 108.800 0.053 0.000 2.153 84 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 84 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 84 G C 0.063 174.983 174.900 0.034 0.000 0.994 84 G CA -0.006 45.114 45.100 0.032 0.000 0.698 84 G HN 0.707 nan 8.290 nan 0.000 0.521 85 c N 1.914 120.551 118.600 0.062 0.000 2.366 85 c HA 0.747 5.317 4.570 0.000 0.000 0.345 85 c C -0.842 173.274 174.090 0.043 0.000 1.209 85 c CA -1.321 55.043 56.329 0.058 0.000 2.050 85 c CB 1.459 44.038 42.510 0.115 0.000 2.359 85 c HN 0.511 nan 8.230 nan 0.000 0.527 86 P HA 0.254 nan 4.420 nan 0.000 0.274 86 P C -0.929 176.374 177.300 0.005 0.000 1.237 86 P CA 0.183 63.287 63.100 0.007 0.000 0.793 86 P CB 0.694 32.388 31.700 -0.010 0.000 0.977 87 E N 0.784 120.981 120.200 -0.004 0.000 2.171 87 E HA 0.447 4.797 4.350 0.000 0.000 0.271 87 E C 0.359 176.925 176.600 -0.056 0.000 0.916 87 E CA -0.332 56.059 56.400 -0.016 0.000 0.774 87 E CB 1.949 31.655 29.700 0.009 0.000 1.128 87 E HN 0.576 nan 8.360 nan 0.000 0.403 88 T N -1.541 112.935 114.554 -0.131 0.000 2.565 88 T HA 0.643 4.994 4.350 0.000 0.000 0.266 88 T C 0.467 175.115 174.700 -0.087 0.000 0.905 88 T CA -0.750 61.279 62.100 -0.118 0.000 1.122 88 T CB 0.309 69.068 68.868 -0.182 0.000 1.437 88 T HN 0.495 nan 8.240 nan 0.000 0.506 108 Q N 0.881 120.691 119.800 0.017 0.000 2.065 108 Q HA 0.191 4.531 4.340 0.000 0.000 0.289 108 Q C -0.624 175.396 176.000 0.033 0.000 0.980 108 Q CA 1.323 57.139 55.803 0.022 0.000 0.848 108 Q CB 0.526 29.277 28.738 0.021 0.000 1.433 108 Q HN 0.201 nan 8.270 nan 0.000 0.488 109 D N 0.040 120.465 120.400 0.041 0.000 2.351 109 D HA 0.220 4.860 4.640 0.000 0.000 0.235 109 D C -1.574 174.742 176.300 0.026 0.000 1.331 109 D CA -0.082 53.960 54.000 0.069 0.000 0.959 109 D CB 0.551 41.425 40.800 0.124 0.000 1.432 109 D HN 0.346 nan 8.370 nan 0.000 0.544 110 S N 2.623 118.329 115.700 0.010 0.000 2.537 110 S HA 0.799 5.269 4.470 0.000 0.000 0.275 110 S C -0.232 174.375 174.600 0.012 0.000 1.272 110 S CA -0.233 57.932 58.200 -0.058 0.000 1.050 110 S CB 1.107 64.300 63.200 -0.011 0.000 0.961 110 S HN 0.611 nan 8.310 nan 0.000 0.496 111 H N -0.866 118.252 119.070 0.080 0.000 3.060 111 H HA 0.422 4.978 4.556 0.000 0.000 0.330 111 H C -1.194 174.161 175.328 0.045 0.000 1.305 111 H CA -0.924 55.175 56.048 0.086 0.000 1.209 111 H CB 0.026 29.866 29.762 0.130 0.000 1.913 111 H HN 0.624 nan 8.280 nan 0.000 0.534 112 Q N 1.288 121.262 119.800 0.290 0.000 2.432 112 Q HA 0.053 4.393 4.340 0.000 0.000 0.264 112 Q C 0.017 176.159 176.000 0.237 0.000 1.035 112 Q CA -0.183 55.737 55.803 0.195 0.000 0.908 112 Q CB 0.886 29.742 28.738 0.197 0.000 1.280 112 Q HN 0.604 nan 8.270 nan 0.000 0.455 113 K N 1.713 122.161 120.400 0.079 0.000 2.550 113 K HA -0.087 4.233 4.320 0.000 0.000 0.280 113 K C -0.591 176.077 176.600 0.113 0.000 0.987 113 K CA 0.116 56.424 56.287 0.034 0.000 1.048 113 K CB 0.368 32.864 32.500 -0.006 0.000 0.879 113 K HN 0.391 nan 8.250 nan 0.000 0.491 114 I N 6.303 126.936 120.570 0.104 0.000 2.310 114 I HA 0.166 4.336 4.170 0.000 0.000 0.287 114 I C 0.506 176.538 176.117 -0.142 0.000 1.073 114 I CA -0.224 61.083 61.300 0.011 0.000 1.216 114 I CB 0.522 38.562 38.000 0.066 0.000 1.415 114 I HN 0.636 nan 8.210 nan 0.000 0.480 115 R N 4.829 125.290 120.500 -0.064 0.000 2.738 115 R HA 0.252 4.592 4.340 0.000 0.000 0.268 115 R C -0.354 175.845 176.300 -0.168 0.000 1.062 115 R CA -0.256 55.837 56.100 -0.012 0.000 1.158 115 R CB 0.614 31.045 30.300 0.218 0.000 1.046 115 R HN 0.403 nan 8.270 nan 0.000 0.493 116 H N 2.297 121.432 119.070 0.108 0.000 2.539 116 H HA 0.177 4.733 4.556 0.000 0.000 0.332 116 H C -0.797 174.461 175.328 -0.116 0.000 1.031 116 H CA -0.788 55.242 56.048 -0.031 0.000 1.206 116 H CB 0.920 30.660 29.762 -0.036 0.000 1.446 116 H HN 0.446 nan 8.280 nan 0.000 0.496 117 F N 1.720 121.650 119.950 -0.034 0.000 2.436 117 F HA 0.512 5.039 4.527 0.000 0.000 0.340 117 F C -0.142 175.607 175.800 -0.086 0.000 1.113 117 F CA -0.767 57.135 58.000 -0.165 0.000 1.022 117 F CB 0.906 39.823 39.000 -0.140 0.000 1.128 117 F HN 0.221 nan 8.300 nan 0.000 0.466 118 N N 1.165 119.855 118.700 -0.018 0.000 2.653 118 N HA 0.173 4.913 4.740 0.000 0.000 0.294 118 N C -1.393 174.141 175.510 0.039 0.000 1.305 118 N CA -0.720 52.300 53.050 -0.050 0.000 0.827 118 N CB 2.006 40.450 38.487 -0.072 0.000 1.415 118 N HN 0.914 nan 8.380 nan 0.000 0.546 119 E N -0.324 119.882 120.200 0.010 0.000 2.415 119 E HA 0.196 4.546 4.350 0.000 0.000 0.260 119 E C 0.525 177.111 176.600 -0.024 0.000 1.016 119 E CA 0.949 57.357 56.400 0.013 0.000 0.924 119 E CB -0.139 29.561 29.700 0.000 0.000 0.961 119 E HN 0.784 nan 8.360 nan 0.000 0.459 120 G N 4.244 113.017 108.800 -0.046 0.000 2.279 120 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 120 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 120 G C -0.034 174.814 174.900 -0.086 0.000 1.015 120 G CA 0.031 45.059 45.100 -0.119 0.000 0.621 120 G HN 0.642 nan 8.290 nan 0.000 0.506 121 D N 0.060 120.446 120.400 -0.023 0.000 2.378 121 D HA 0.447 5.087 4.640 0.000 0.000 0.238 121 D C 0.347 176.651 176.300 0.006 0.000 1.180 121 D CA 0.498 54.502 54.000 0.008 0.000 0.895 121 D CB 1.465 42.258 40.800 -0.011 0.000 1.192 121 D HN 0.320 nan 8.370 nan 0.000 0.438 122 V N 2.580 122.521 119.914 0.045 0.000 2.380 122 V HA 0.236 4.356 4.120 0.000 0.000 0.286 122 V C 0.126 176.270 176.094 0.084 0.000 1.015 122 V CA -0.661 61.660 62.300 0.034 0.000 0.834 122 V CB 0.806 32.633 31.823 0.007 0.000 1.009 122 V HN 0.346 nan 8.190 nan 0.000 0.428 123 L N 4.364 125.616 121.223 0.047 0.000 2.456 123 L HA 0.669 5.009 4.340 0.000 0.000 0.257 123 L C -0.456 176.421 176.870 0.013 0.000 1.162 123 L CA -0.625 54.250 54.840 0.058 0.000 0.808 123 L CB 1.540 43.582 42.059 -0.028 0.000 1.136 123 L HN 0.329 nan 8.230 nan 0.000 0.466 124 V N 2.716 122.629 119.914 -0.002 0.000 2.567 124 V HA 0.309 4.429 4.120 0.000 0.000 0.298 124 V C -0.485 175.512 176.094 -0.162 0.000 1.047 124 V CA -0.435 61.778 62.300 -0.145 0.000 0.880 124 V CB 1.950 33.660 31.823 -0.190 0.000 1.009 124 V HN 0.375 nan 8.190 nan 0.000 0.429 125 I N 6.143 126.571 120.570 -0.236 0.000 2.297 125 I HA 0.403 4.573 4.170 0.000 0.000 0.291 125 I C -2.426 173.543 176.117 -0.246 0.000 1.033 125 I CA -2.642 58.560 61.300 -0.163 0.000 1.253 125 I CB 1.347 39.093 38.000 -0.423 0.000 1.396 125 I HN 0.326 nan 8.210 nan 0.000 0.476 126 P HA 0.204 nan 4.420 nan 0.000 0.271 126 P C -2.415 174.918 177.300 0.056 0.000 1.216 126 P CA -1.035 62.048 63.100 -0.028 0.000 0.776 126 P CB 0.061 31.947 31.700 0.310 0.000 0.881 127 P HA -0.010 nan 4.420 nan 0.000 0.266 127 P C 0.911 178.252 177.300 0.068 0.000 1.193 127 P CA 1.138 64.264 63.100 0.044 0.000 0.770 127 P CB 0.124 31.866 31.700 0.072 0.000 0.836 128 G N 0.933 109.770 108.800 0.061 0.000 2.233 128 G HA2 -0.228 3.732 3.960 0.000 0.000 0.270 128 G HA3 -0.228 3.732 3.960 0.000 0.000 0.270 128 G C -0.016 174.848 174.900 -0.060 0.000 1.011 128 G CA 0.042 45.168 45.100 0.043 0.000 0.762 128 G HN 0.506 nan 8.290 nan 0.000 0.511 129 V N 1.347 121.283 119.914 0.037 0.000 2.357 129 V HA 0.402 4.522 4.120 0.000 0.000 0.284 129 V C -1.722 174.404 176.094 0.053 0.000 1.018 129 V CA -1.747 60.553 62.300 0.001 0.000 0.841 129 V CB 1.929 33.788 31.823 0.061 0.000 0.991 129 V HN 0.062 nan 8.190 nan 0.000 0.437 130 P HA 0.268 nan 4.420 nan 0.000 0.269 130 P C -1.379 175.974 177.300 0.087 0.000 1.209 130 P CA 0.211 63.355 63.100 0.074 0.000 0.776 130 P CB 0.237 31.928 31.700 -0.014 0.000 0.876 131 Y N 1.087 121.313 120.300 -0.123 0.000 2.592 131 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 131 Y C -1.988 173.836 175.900 -0.128 0.000 1.136 131 Y CA -1.480 56.395 58.100 -0.375 0.000 1.042 131 Y CB 0.919 38.909 38.460 -0.784 0.000 1.325 131 Y HN 0.513 nan 8.280 nan 0.000 0.457 132 W N 1.642 122.737 121.300 -0.342 0.000 2.950 132 W HA 0.779 5.439 4.660 0.000 0.000 0.340 132 W C -1.874 174.607 176.519 -0.062 0.000 1.139 132 W CA -0.813 56.380 57.345 -0.254 0.000 1.188 132 W CB 1.542 30.923 29.460 -0.131 0.000 1.426 132 W HN 0.978 nan 8.180 nan 0.000 0.531 133 T N -0.007 114.722 114.554 0.292 0.000 2.893 133 T HA 0.550 4.900 4.350 0.000 0.000 0.293 133 T C -1.916 173.128 174.700 0.573 0.000 1.027 133 T CA -0.467 61.802 62.100 0.282 0.000 0.988 133 T CB 2.566 71.485 68.868 0.085 0.000 1.043 133 T HN 0.487 nan 8.240 nan 0.000 0.461 134 Y N 2.869 123.445 120.300 0.460 0.000 2.373 134 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 134 Y C -0.608 175.470 175.900 0.297 0.000 0.979 134 Y CA -1.615 56.716 58.100 0.384 0.000 1.080 134 Y CB 1.679 40.400 38.460 0.435 0.000 1.190 134 Y HN 0.846 nan 8.280 nan 0.000 0.446 135 N N 3.113 121.602 118.700 -0.351 0.000 2.442 135 N HA 0.050 4.790 4.740 0.000 0.000 0.265 135 N C 0.227 175.278 175.510 -0.765 0.000 1.138 135 N CA 0.778 53.608 53.050 -0.368 0.000 0.956 135 N CB 1.068 39.455 38.487 -0.167 0.000 1.067 135 N HN 0.825 nan 8.380 nan 0.000 0.474 136 T N 0.218 114.501 114.554 -0.452 0.000 3.228 136 T HA 0.423 4.773 4.350 0.000 0.000 0.278 136 T C 0.563 175.154 174.700 -0.182 0.000 1.014 136 T CA -0.513 61.394 62.100 -0.322 0.000 0.904 136 T CB -0.115 68.656 68.868 -0.162 0.000 1.110 136 T HN 0.359 nan 8.240 nan 0.000 0.541 137 G N -0.563 108.138 108.800 -0.165 0.000 2.816 137 G HA2 0.478 4.439 3.960 0.000 0.000 0.288 137 G HA3 0.478 4.439 3.960 0.000 0.000 0.288 137 G C -0.239 174.621 174.900 -0.066 0.000 1.334 137 G CA -0.591 44.449 45.100 -0.099 0.000 0.978 137 G HN 0.067 nan 8.290 nan 0.000 0.493 138 D N -0.563 119.812 120.400 -0.040 0.000 2.249 138 D HA -0.003 4.637 4.640 0.000 0.000 0.205 138 D C 0.952 177.244 176.300 -0.012 0.000 0.962 138 D CA 0.735 54.722 54.000 -0.021 0.000 0.860 138 D CB 0.543 41.335 40.800 -0.014 0.000 0.955 138 D HN 0.674 nan 8.370 nan 0.000 0.505 139 E N 1.923 122.115 120.200 -0.012 0.000 2.248 139 E HA 0.351 4.701 4.350 0.000 0.000 0.272 139 E C -2.581 174.022 176.600 0.006 0.000 1.008 139 E CA -2.018 54.384 56.400 0.002 0.000 0.856 139 E CB 1.202 30.907 29.700 0.008 0.000 1.120 139 E HN -0.167 nan 8.360 nan 0.000 0.397 140 P HA 0.003 nan 4.420 nan 0.000 0.271 140 P C -0.344 176.984 177.300 0.047 0.000 1.216 140 P CA -0.326 62.792 63.100 0.031 0.000 0.771 140 P CB 0.947 32.669 31.700 0.036 0.000 0.864 141 V N 4.930 124.881 119.914 0.062 0.000 2.408 141 V HA 0.135 4.255 4.120 0.000 0.000 0.267 141 V C 0.651 176.798 176.094 0.088 0.000 1.047 141 V CA -0.247 62.114 62.300 0.101 0.000 0.937 141 V CB 1.233 33.161 31.823 0.175 0.000 0.999 141 V HN 0.404 nan 8.190 nan 0.000 0.472 142 V N 5.701 125.667 119.914 0.086 0.000 2.540 142 V HA 0.966 5.086 4.120 0.000 0.000 0.302 142 V C -0.110 176.023 176.094 0.064 0.000 1.035 142 V CA -0.016 62.329 62.300 0.074 0.000 0.873 142 V CB 1.607 33.485 31.823 0.092 0.000 0.992 142 V HN 1.040 nan 8.190 nan 0.000 0.428 143 A N 6.563 129.398 122.820 0.025 0.000 2.520 143 A HA 0.861 5.181 4.320 0.000 0.000 0.298 143 A C -1.432 176.132 177.584 -0.033 0.000 1.051 143 A CA -0.588 51.446 52.037 -0.004 0.000 0.690 143 A CB 1.506 20.468 19.000 -0.064 0.000 1.281 143 A HN 0.759 nan 8.150 nan 0.000 0.402 144 I N 1.338 121.874 120.570 -0.056 0.000 2.353 144 I HA 0.510 4.680 4.170 0.000 0.000 0.293 144 I C 0.759 176.820 176.117 -0.093 0.000 0.992 144 I CA 0.173 61.386 61.300 -0.146 0.000 1.268 144 I CB 1.833 39.592 38.000 -0.401 0.000 1.387 144 I HN 0.509 nan 8.210 nan 0.000 0.478 145 S N 6.356 121.969 115.700 -0.145 0.000 2.472 145 S HA 0.614 5.084 4.470 0.000 0.000 0.303 145 S C -0.988 173.416 174.600 -0.327 0.000 1.099 145 S CA -0.700 57.407 58.200 -0.154 0.000 1.077 145 S CB 0.887 64.038 63.200 -0.081 0.000 1.031 145 S HN 0.536 nan 8.310 nan 0.000 0.487 146 L N 6.342 127.322 121.223 -0.404 0.000 2.280 146 L HA 0.502 4.842 4.340 0.000 0.000 0.287 146 L C -1.281 175.428 176.870 -0.269 0.000 1.023 146 L CA -0.565 53.937 54.840 -0.564 0.000 0.819 146 L CB 0.726 42.248 42.059 -0.895 0.000 1.212 146 L HN 0.745 nan 8.230 nan 0.000 0.420 147 L N 5.107 126.175 121.223 -0.257 0.000 2.302 147 L HA 0.188 4.528 4.340 0.000 0.000 0.285 147 L C 0.190 176.836 176.870 -0.374 0.000 1.090 147 L CA -0.427 54.274 54.840 -0.232 0.000 0.866 147 L CB 0.431 42.315 42.059 -0.292 0.000 1.244 147 L HN 0.546 nan 8.230 nan 0.000 0.435 148 D N 1.668 121.938 120.400 -0.216 0.000 2.662 148 D HA -0.042 4.598 4.640 0.000 0.000 0.228 148 D C 1.703 177.851 176.300 -0.252 0.000 1.093 148 D CA 0.099 53.986 54.000 -0.189 0.000 1.075 148 D CB 0.531 41.284 40.800 -0.079 0.000 1.122 148 D HN 0.613 nan 8.370 nan 0.000 0.475 149 T N -2.191 112.076 114.554 -0.478 0.000 2.803 149 T HA -0.232 4.118 4.350 0.000 0.000 0.269 149 T C 1.805 176.409 174.700 -0.161 0.000 1.052 149 T CA 1.294 63.114 62.100 -0.466 0.000 1.136 149 T CB -0.387 68.181 68.868 -0.500 0.000 0.864 149 T HN 0.222 nan 8.240 nan 0.000 0.467 150 S N 0.930 116.550 115.700 -0.134 0.000 2.603 150 S HA 0.081 4.551 4.470 0.000 0.000 0.220 150 S C 0.801 175.371 174.600 -0.051 0.000 0.967 150 S CA -0.570 57.591 58.200 -0.064 0.000 0.920 150 S CB -0.805 62.363 63.200 -0.054 0.000 0.773 150 S HN 0.589 nan 8.310 nan 0.000 0.529 151 N N 1.638 120.275 118.700 -0.104 0.000 2.454 151 N HA -0.010 4.730 4.740 0.000 0.000 0.254 151 N C 0.851 176.237 175.510 -0.207 0.000 1.228 151 N CA -0.005 52.894 53.050 -0.251 0.000 0.900 151 N CB 0.350 38.642 38.487 -0.325 0.000 1.089 151 N HN 0.322 nan 8.380 nan 0.000 0.449 152 F N 2.460 122.446 119.950 0.059 0.000 2.333 152 F HA -0.001 4.526 4.527 0.000 0.000 0.300 152 F C 1.609 177.445 175.800 0.060 0.000 1.083 152 F CA 0.479 58.508 58.000 0.049 0.000 1.395 152 F CB -0.534 38.485 39.000 0.032 0.000 1.056 152 F HN 0.379 nan 8.300 nan 0.000 0.529 153 N N 0.685 119.340 118.700 -0.075 0.000 2.396 153 N HA -0.133 4.607 4.740 0.000 0.000 0.180 153 N C 0.048 175.603 175.510 0.075 0.000 1.028 153 N CA 0.710 53.808 53.050 0.081 0.000 0.893 153 N CB -0.511 37.987 38.487 0.020 0.000 0.967 153 N HN 0.340 nan 8.380 nan 0.000 0.440 154 N N 1.832 120.564 118.700 0.053 0.000 2.420 154 N HA 0.012 4.752 4.740 0.000 0.000 0.249 154 N C -0.415 175.153 175.510 0.097 0.000 1.033 154 N CA -0.133 52.976 53.050 0.098 0.000 0.944 154 N CB 0.351 38.930 38.487 0.154 0.000 1.113 154 N HN 0.116 nan 8.380 nan 0.000 0.502 155 Q N 3.263 123.119 119.800 0.094 0.000 2.263 155 Q HA 0.278 4.618 4.340 0.000 0.000 0.337 155 Q C -0.101 175.949 176.000 0.083 0.000 0.906 155 Q CA -0.269 55.587 55.803 0.087 0.000 1.124 155 Q CB 0.393 29.180 28.738 0.082 0.000 1.255 155 Q HN 0.512 nan 8.270 nan 0.000 0.435 156 L N 0.123 121.404 121.223 0.097 0.000 2.924 156 L HA 0.332 4.672 4.340 0.000 0.000 0.172 156 L C -0.045 176.879 176.870 0.091 0.000 1.292 156 L CA 0.370 55.271 54.840 0.102 0.000 0.870 156 L CB 0.395 42.535 42.059 0.135 0.000 1.305 156 L HN 0.409 nan 8.230 nan 0.000 0.535 157 D N -2.899 117.559 120.400 0.098 0.000 2.769 157 D HA -0.040 4.600 4.640 0.000 0.000 0.309 157 D C -0.490 175.846 176.300 0.060 0.000 1.315 157 D CA -0.628 53.415 54.000 0.072 0.000 0.780 157 D CB 0.912 41.752 40.800 0.066 0.000 1.312 157 D HN -0.010 nan 8.370 nan 0.000 0.437 158 Q N -0.640 119.176 119.800 0.026 0.000 2.344 158 Q HA 0.163 4.503 4.340 0.000 0.000 0.212 158 Q C -0.611 175.367 176.000 -0.037 0.000 0.943 158 Q CA 0.142 55.932 55.803 -0.021 0.000 0.955 158 Q CB -0.484 28.237 28.738 -0.029 0.000 1.000 158 Q HN 0.268 nan 8.270 nan 0.000 0.488 159 N N 2.326 121.037 118.700 0.018 0.000 2.437 159 N HA 0.236 4.976 4.740 0.000 0.000 0.259 159 N C -2.610 172.953 175.510 0.089 0.000 0.983 159 N CA -1.725 51.342 53.050 0.027 0.000 0.937 159 N CB 1.165 39.684 38.487 0.054 0.000 1.122 159 N HN 0.127 nan 8.380 nan 0.000 0.499 160 P HA 0.052 nan 4.420 nan 0.000 0.268 160 P C -0.992 176.537 177.300 0.383 0.000 1.204 160 P CA 0.304 63.527 63.100 0.204 0.000 0.768 160 P CB 0.992 32.607 31.700 -0.142 0.000 0.842 161 R N 1.373 122.152 120.500 0.465 0.000 2.771 161 R HA 0.627 4.967 4.340 0.000 0.000 0.274 161 R C -1.093 175.289 176.300 0.135 0.000 0.987 161 R CA -1.132 55.095 56.100 0.211 0.000 0.908 161 R CB 2.247 32.662 30.300 0.192 0.000 1.213 161 R HN 0.160 nan 8.270 nan 0.000 0.468 162 V N 2.750 122.635 119.914 -0.048 0.000 2.465 162 V HA 0.279 4.399 4.120 0.000 0.000 0.263 162 V C -0.913 175.021 176.094 -0.267 0.000 0.981 162 V CA -0.737 61.486 62.300 -0.128 0.000 0.838 162 V CB 0.190 31.967 31.823 -0.076 0.000 1.068 162 V HN 0.567 nan 8.190 nan 0.000 0.458 163 F N 2.755 122.390 119.950 -0.525 0.000 2.518 163 F HA 0.309 4.836 4.527 0.000 0.000 0.375 163 F C 0.484 175.972 175.800 -0.520 0.000 1.097 163 F CA -0.112 57.553 58.000 -0.557 0.000 1.108 163 F CB -0.460 37.965 39.000 -0.958 0.000 1.078 163 F HN 0.331 nan 8.300 nan 0.000 0.564 164 Y N 3.143 123.408 120.300 -0.059 0.000 2.299 164 Y HA 0.227 4.777 4.550 0.000 0.000 0.326 164 Y C 1.129 177.086 175.900 0.095 0.000 1.164 164 Y CA -0.366 57.732 58.100 -0.003 0.000 1.234 164 Y CB 1.000 39.422 38.460 -0.063 0.000 1.219 164 Y HN 0.453 nan 8.280 nan 0.000 0.497 165 L N 2.371 123.756 121.223 0.270 0.000 2.477 165 L HA 0.325 4.665 4.340 0.000 0.000 0.220 165 L C 0.680 177.639 176.870 0.148 0.000 1.106 165 L CA 0.293 55.272 54.840 0.231 0.000 0.851 165 L CB -0.086 42.096 42.059 0.205 0.000 0.994 165 L HN 0.675 nan 8.230 nan 0.000 0.462 166 A N -1.138 121.764 122.820 0.136 0.000 2.583 166 A HA 0.714 5.034 4.320 0.000 0.000 0.289 166 A C -0.017 177.559 177.584 -0.014 0.000 1.151 166 A CA 0.002 52.064 52.037 0.043 0.000 0.695 166 A CB 0.705 19.706 19.000 0.001 0.000 1.290 166 A HN 0.188 nan 8.150 nan 0.000 0.419 167 G N -0.046 108.715 108.800 -0.066 0.000 2.796 167 G HA2 0.016 3.976 3.960 0.000 0.000 0.226 167 G HA3 0.016 3.976 3.960 0.000 0.000 0.226 167 G C -0.319 174.497 174.900 -0.139 0.000 1.381 167 G CA 0.308 45.333 45.100 -0.125 0.000 0.867 167 G HN 1.921 nan 8.290 nan 0.000 0.552 168 N N 1.247 119.846 118.700 -0.169 0.000 2.723 168 N HA 0.453 5.193 4.740 0.000 0.000 0.290 168 N C -2.084 173.301 175.510 -0.208 0.000 1.882 168 N CA -0.924 52.034 53.050 -0.154 0.000 0.851 168 N CB 1.350 39.776 38.487 -0.103 0.000 1.234 168 N HN 0.537 nan 8.380 nan 0.000 0.491 169 P HA 0.102 nan 4.420 nan 0.000 0.267 169 P C -0.719 176.442 177.300 -0.231 0.000 1.200 169 P CA 0.171 63.030 63.100 -0.401 0.000 0.772 169 P CB 1.067 32.246 31.700 -0.869 0.000 0.855 170 D N 1.531 121.829 120.400 -0.170 0.000 2.348 170 D HA 0.236 4.876 4.640 0.000 0.000 0.249 170 D C 0.658 176.923 176.300 -0.058 0.000 1.110 170 D CA -0.384 53.562 54.000 -0.090 0.000 0.967 170 D CB 0.427 41.188 40.800 -0.064 0.000 1.139 170 D HN 0.200 nan 8.370 nan 0.000 0.466 171 I N 1.802 122.368 120.570 -0.008 0.000 2.668 171 I HA -0.097 4.073 4.170 0.000 0.000 0.285 171 I C 1.550 177.716 176.117 0.083 0.000 1.168 171 I CA 0.786 62.096 61.300 0.017 0.000 1.424 171 I CB -0.127 37.886 38.000 0.022 0.000 1.377 171 I HN 0.399 nan 8.210 nan 0.000 0.560 172 E N 4.693 124.872 120.200 -0.035 0.000 2.307 172 E HA 0.030 4.380 4.350 0.000 0.000 0.195 172 E C -0.161 176.423 176.600 -0.027 0.000 0.975 172 E CA 0.549 56.893 56.400 -0.092 0.000 0.878 172 E CB 0.233 29.723 29.700 -0.352 0.000 0.845 172 E HN 0.660 nan 8.360 nan 0.000 0.488 173 H N 0.838 119.963 119.070 0.091 0.000 2.448 173 H HA 0.123 4.679 4.556 0.000 0.000 0.237 173 H C -1.903 173.386 175.328 -0.065 0.000 1.391 173 H CA -1.897 54.160 56.048 0.015 0.000 1.477 173 H CB 1.016 30.801 29.762 0.038 0.000 1.520 173 H HN 0.043 nan 8.280 nan 0.000 0.502 174 P HA -0.248 nan 4.420 nan 0.000 0.218 174 P C 1.485 178.741 177.300 -0.073 0.000 1.149 174 P CA 1.183 64.202 63.100 -0.135 0.000 0.817 174 P CB 0.536 32.041 31.700 -0.324 0.000 0.785 175 E N 1.133 121.297 120.200 -0.060 0.000 2.187 175 E HA -0.211 4.139 4.350 0.000 0.000 0.199 175 E C 1.311 177.907 176.600 -0.007 0.000 1.004 175 E CA 2.245 58.629 56.400 -0.027 0.000 0.813 175 E CB -2.057 27.634 29.700 -0.014 0.000 0.736 175 E HN 0.347 nan 8.360 nan 0.000 0.468 176 T N -1.429 113.131 114.554 0.009 0.000 3.361 176 T HA 0.139 4.489 4.350 0.000 0.000 0.251 176 T C 1.057 175.759 174.700 0.003 0.000 1.131 176 T CA -0.040 62.070 62.100 0.015 0.000 1.001 176 T CB -0.137 68.755 68.868 0.040 0.000 1.003 176 T HN -0.009 nan 8.240 nan 0.000 0.558 177 M N 1.634 121.228 119.600 -0.010 0.000 2.866 177 M HA 0.409 4.889 4.480 0.000 0.000 0.319 177 M C 0.031 176.322 176.300 -0.014 0.000 1.244 177 M CA -0.097 55.193 55.300 -0.016 0.000 0.974 177 M CB -0.339 32.245 32.600 -0.027 0.000 1.291 177 M HN 0.412 nan 8.290 nan 0.000 0.513 200 E N 0.288 120.464 120.200 -0.041 0.000 2.790 200 E HA 0.583 4.933 4.350 0.000 0.000 0.256 200 E C -0.122 176.440 176.600 -0.064 0.000 1.246 200 E CA -0.391 55.978 56.400 -0.051 0.000 1.041 200 E CB 1.482 31.156 29.700 -0.043 0.000 1.272 200 E HN 0.594 nan 8.360 nan 0.000 0.603 201 G N -0.249 108.511 108.800 -0.067 0.000 2.698 201 G HA2 0.128 4.088 3.960 0.000 0.000 0.360 201 G HA3 0.128 4.088 3.960 0.000 0.000 0.360 201 G C 0.085 174.939 174.900 -0.078 0.000 1.005 201 G CA -0.483 44.572 45.100 -0.075 0.000 1.293 201 G HN 0.723 nan 8.290 nan 0.000 0.590 202 G N 0.724 109.488 108.800 -0.061 0.000 2.653 202 G HA2 0.744 4.704 3.960 0.000 0.000 0.265 202 G HA3 0.744 4.704 3.960 0.000 0.000 0.265 202 G C 1.026 175.914 174.900 -0.020 0.000 1.237 202 G CA 0.621 45.692 45.100 -0.048 0.000 0.946 202 G HN 1.991 nan 8.290 nan 0.000 0.522 203 S N -1.474 114.232 115.700 0.010 0.000 2.608 203 S HA 0.121 4.591 4.470 0.000 0.000 0.261 203 S C 1.721 176.383 174.600 0.103 0.000 1.314 203 S CA 0.010 58.257 58.200 0.078 0.000 0.992 203 S CB 1.243 64.494 63.200 0.085 0.000 0.935 203 S HN 1.386 nan 8.310 nan 0.000 0.564 204 V N -0.702 119.317 119.914 0.175 0.000 2.867 204 V HA -0.077 4.043 4.120 0.000 0.000 0.260 204 V C 1.749 178.007 176.094 0.273 0.000 1.099 204 V CA 1.350 63.780 62.300 0.217 0.000 1.122 204 V CB -1.381 30.649 31.823 0.344 0.000 0.708 204 V HN 0.799 nan 8.190 nan 0.000 0.490 205 L N 1.508 122.889 121.223 0.263 0.000 2.162 205 L HA -0.016 4.324 4.340 0.000 0.000 0.205 205 L C 2.824 179.853 176.870 0.264 0.000 1.086 205 L CA 1.359 56.403 54.840 0.340 0.000 0.778 205 L CB -0.569 41.589 42.059 0.165 0.000 0.928 205 L HN 0.561 nan 8.230 nan 0.000 0.446 206 S N -0.099 115.672 115.700 0.119 0.000 2.584 206 S HA -0.089 4.381 4.470 0.000 0.000 0.240 206 S C 1.651 176.258 174.600 0.012 0.000 0.975 206 S CA 0.811 59.046 58.200 0.059 0.000 0.949 206 S CB -0.608 62.601 63.200 0.015 0.000 0.761 206 S HN 0.425 nan 8.310 nan 0.000 0.536 207 G N -0.436 108.334 108.800 -0.049 0.000 3.141 207 G HA2 0.416 4.377 3.960 0.000 0.000 0.218 207 G HA3 0.416 4.377 3.960 0.000 0.000 0.218 207 G C -0.125 174.495 174.900 -0.466 0.000 1.170 207 G CA -0.331 44.607 45.100 -0.269 0.000 0.769 207 G HN 0.453 nan 8.290 nan 0.000 0.546 208 F N 0.285 120.241 119.950 0.011 0.000 2.598 208 F HA 0.523 5.050 4.527 0.000 0.000 0.327 208 F C 0.676 176.510 175.800 0.056 0.000 1.057 208 F CA -1.298 56.703 58.000 0.002 0.000 0.957 208 F CB 1.779 40.811 39.000 0.052 0.000 1.278 208 F HN -0.047 nan 8.300 nan 0.000 0.484 209 S N 0.355 116.241 115.700 0.311 0.000 2.565 209 S HA 0.212 4.682 4.470 0.000 0.000 0.274 209 S C 0.923 175.689 174.600 0.277 0.000 1.309 209 S CA -0.626 57.723 58.200 0.248 0.000 1.043 209 S CB 1.178 64.531 63.200 0.254 0.000 0.939 209 S HN 0.828 nan 8.310 nan 0.000 0.504 210 K N 1.268 121.785 120.400 0.194 0.000 2.160 210 K HA -0.304 4.016 4.320 0.000 0.000 0.206 210 K C 1.728 178.443 176.600 0.192 0.000 1.047 210 K CA 2.087 58.467 56.287 0.155 0.000 0.930 210 K CB -0.686 31.877 32.500 0.105 0.000 0.720 210 K HN 0.813 nan 8.250 nan 0.000 0.450 211 H N -0.036 119.112 119.070 0.130 0.000 2.353 211 H HA -0.118 4.438 4.556 0.000 0.000 0.300 211 H C 1.644 177.055 175.328 0.139 0.000 1.090 211 H CA 1.947 58.064 56.048 0.114 0.000 1.327 211 H CB -0.294 29.536 29.762 0.113 0.000 1.383 211 H HN 0.334 nan 8.280 nan 0.000 0.508 212 F N -0.011 119.975 119.950 0.060 0.000 2.146 212 F HA -0.116 4.411 4.527 0.000 0.000 0.298 212 F C 1.880 177.685 175.800 0.007 0.000 1.096 212 F CA 0.706 58.707 58.000 0.003 0.000 1.275 212 F CB -0.143 38.927 39.000 0.117 0.000 1.008 212 F HN 0.138 nan 8.300 nan 0.000 0.480 213 L N 0.087 121.478 121.223 0.280 0.000 2.131 213 L HA -0.163 4.177 4.340 0.000 0.000 0.210 213 L C 2.708 179.672 176.870 0.157 0.000 1.092 213 L CA 1.672 56.658 54.840 0.243 0.000 0.759 213 L CB -2.373 39.710 42.059 0.039 0.000 0.903 213 L HN 0.265 nan 8.230 nan 0.000 0.435 214 A N -0.426 122.409 122.820 0.025 0.000 1.858 214 A HA -0.238 4.082 4.320 0.000 0.000 0.216 214 A C 2.264 179.795 177.584 -0.088 0.000 1.190 214 A CA 1.531 53.551 52.037 -0.027 0.000 0.617 214 A CB -0.386 18.585 19.000 -0.049 0.000 0.827 214 A HN 0.498 nan 8.150 nan 0.000 0.443 215 Q N -0.464 119.192 119.800 -0.239 0.000 2.016 215 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 215 Q C 2.506 178.345 176.000 -0.270 0.000 0.978 215 Q CA 1.681 57.308 55.803 -0.293 0.000 0.833 215 Q CB -0.292 28.177 28.738 -0.447 0.000 0.895 215 Q HN 0.620 nan 8.270 nan 0.000 0.427 216 S N 0.660 116.137 115.700 -0.372 0.000 2.370 216 S HA -0.116 4.354 4.470 0.000 0.000 0.226 216 S C 1.331 175.729 174.600 -0.337 0.000 1.033 216 S CA 1.260 59.229 58.200 -0.385 0.000 1.011 216 S CB -0.185 62.756 63.200 -0.432 0.000 0.852 216 S HN 0.257 nan 8.310 nan 0.000 0.457 217 F N 1.308 121.163 119.950 -0.159 0.000 2.693 217 F HA 0.303 4.830 4.527 0.000 0.000 0.303 217 F C 0.630 176.379 175.800 -0.086 0.000 1.097 217 F CA -0.608 57.332 58.000 -0.099 0.000 1.330 217 F CB -1.021 37.936 39.000 -0.071 0.000 1.067 217 F HN 0.080 nan 8.300 nan 0.000 0.565 218 N N 1.191 119.905 118.700 0.024 0.000 2.608 218 N HA -0.202 4.538 4.740 0.000 0.000 0.273 218 N C -0.029 175.498 175.510 0.028 0.000 1.133 218 N CA 0.693 53.741 53.050 -0.004 0.000 0.726 218 N CB -0.588 37.887 38.487 -0.019 0.000 0.890 218 N HN 0.355 nan 8.380 nan 0.000 0.548 219 T N -0.347 114.222 114.554 0.024 0.000 2.637 219 T HA 0.480 4.830 4.350 0.000 0.000 0.303 219 T C -1.656 173.047 174.700 0.004 0.000 1.288 219 T CA -0.598 61.513 62.100 0.018 0.000 1.040 219 T CB 0.979 69.863 68.868 0.027 0.000 1.644 219 T HN 0.432 nan 8.240 nan 0.000 0.480 220 N N 0.753 119.455 118.700 0.003 0.000 2.443 220 N HA 0.419 5.159 4.740 0.000 0.000 0.293 220 N C 0.810 176.328 175.510 0.013 0.000 1.159 220 N CA -0.686 52.370 53.050 0.009 0.000 0.904 220 N CB 0.730 39.222 38.487 0.008 0.000 1.214 220 N HN 0.515 nan 8.380 nan 0.000 0.513 221 E N 0.779 120.999 120.200 0.033 0.000 2.108 221 E HA -0.260 4.090 4.350 0.000 0.000 0.203 221 E C 0.413 177.026 176.600 0.022 0.000 1.022 221 E CA 1.942 58.370 56.400 0.046 0.000 0.823 221 E CB -0.437 29.301 29.700 0.064 0.000 0.744 221 E HN 0.720 nan 8.360 nan 0.000 0.456 222 D N -0.113 120.294 120.400 0.011 0.000 2.097 222 D HA -0.097 4.543 4.640 0.000 0.000 0.195 222 D C 1.862 178.153 176.300 -0.015 0.000 0.989 222 D CA 1.745 55.745 54.000 -0.001 0.000 0.827 222 D CB -0.401 40.398 40.800 -0.002 0.000 0.966 222 D HN 0.108 nan 8.370 nan 0.000 0.456 223 T N -0.290 114.252 114.554 -0.019 0.000 2.962 223 T HA 0.007 4.357 4.350 0.000 0.000 0.270 223 T C 1.836 176.498 174.700 -0.064 0.000 1.088 223 T CA 1.004 63.081 62.100 -0.038 0.000 1.127 223 T CB -0.090 68.759 68.868 -0.032 0.000 0.883 223 T HN 0.198 nan 8.240 nan 0.000 0.493 224 A N 1.148 123.939 122.820 -0.048 0.000 1.911 224 A HA 0.067 4.387 4.320 0.000 0.000 0.212 224 A C 2.297 179.853 177.584 -0.046 0.000 1.189 224 A CA 0.575 52.571 52.037 -0.069 0.000 0.639 224 A CB -0.195 18.794 19.000 -0.019 0.000 0.839 224 A HN 0.199 nan 8.150 nan 0.000 0.449 225 E N 0.532 120.724 120.200 -0.013 0.000 2.153 225 E HA -0.145 4.205 4.350 0.000 0.000 0.194 225 E C 1.564 178.151 176.600 -0.022 0.000 0.988 225 E CA 0.826 57.225 56.400 -0.003 0.000 0.811 225 E CB -0.102 29.602 29.700 0.007 0.000 0.746 225 E HN 0.364 nan 8.360 nan 0.000 0.466 226 K N 0.289 120.667 120.400 -0.037 0.000 2.288 226 K HA -0.010 4.310 4.320 0.000 0.000 0.201 226 K C 2.041 178.604 176.600 -0.060 0.000 1.048 226 K CA 0.306 56.566 56.287 -0.045 0.000 0.956 226 K CB -0.180 32.291 32.500 -0.048 0.000 0.746 226 K HN 0.230 nan 8.250 nan 0.000 0.461 227 L N 0.500 121.673 121.223 -0.083 0.000 2.610 227 L HA 0.007 4.347 4.340 0.000 0.000 0.232 227 L C 1.487 178.320 176.870 -0.062 0.000 1.149 227 L CA 0.497 55.269 54.840 -0.113 0.000 0.872 227 L CB -0.087 41.834 42.059 -0.229 0.000 0.992 227 L HN 0.057 nan 8.230 nan 0.000 0.447 228 R N -0.852 119.630 120.500 -0.030 0.000 2.476 228 R HA 0.105 4.445 4.340 0.000 0.000 0.276 228 R C 0.761 177.054 176.300 -0.013 0.000 0.941 228 R CA 0.304 56.405 56.100 0.002 0.000 1.088 228 R CB 0.536 30.851 30.300 0.024 0.000 1.216 228 R HN 0.256 nan 8.270 nan 0.000 0.533 229 S N 1.307 116.990 115.700 -0.029 0.000 3.230 229 S HA -0.135 4.335 4.470 0.000 0.000 0.309 229 S C -1.239 173.340 174.600 -0.035 0.000 0.859 229 S CA 0.333 58.511 58.200 -0.038 0.000 1.323 229 S CB -0.748 62.422 63.200 -0.049 0.000 0.875 229 S HN 0.304 nan 8.310 nan 0.000 0.469 230 P HA 0.020 nan 4.420 nan 0.000 0.220 230 P C 0.430 177.713 177.300 -0.029 0.000 1.152 230 P CA 1.046 64.132 63.100 -0.024 0.000 0.812 230 P CB 0.072 31.764 31.700 -0.014 0.000 0.792 231 D N -0.924 119.458 120.400 -0.030 0.000 2.369 231 D HA 0.026 4.666 4.640 0.000 0.000 0.211 231 D C 0.239 176.517 176.300 -0.037 0.000 1.077 231 D CA 0.159 54.141 54.000 -0.030 0.000 0.842 231 D CB -0.514 40.271 40.800 -0.026 0.000 0.947 231 D HN 0.084 nan 8.370 nan 0.000 0.509 232 D N 1.394 121.767 120.400 -0.045 0.000 2.346 232 D HA -0.004 4.636 4.640 0.000 0.000 0.260 232 D C 0.076 176.340 176.300 -0.060 0.000 1.252 232 D CA 0.347 54.315 54.000 -0.054 0.000 0.895 232 D CB 0.441 41.203 40.800 -0.063 0.000 1.097 232 D HN 0.073 nan 8.370 nan 0.000 0.489 233 E N 3.007 123.174 120.200 -0.054 0.000 2.815 233 E HA 0.158 4.508 4.350 0.000 0.000 0.211 233 E C 0.861 177.427 176.600 -0.057 0.000 1.004 233 E CA -0.147 56.220 56.400 -0.055 0.000 1.173 233 E CB 0.676 30.350 29.700 -0.043 0.000 1.163 233 E HN 0.350 nan 8.360 nan 0.000 0.449 234 R N 0.611 121.071 120.500 -0.066 0.000 2.312 234 R HA 0.106 4.446 4.340 0.000 0.000 0.205 234 R C -0.121 176.131 176.300 -0.080 0.000 0.904 234 R CA -0.074 55.989 56.100 -0.062 0.000 1.052 234 R CB 0.152 30.419 30.300 -0.055 0.000 1.014 234 R HN -0.116 nan 8.270 nan 0.000 0.503 235 K N -0.090 120.243 120.400 -0.111 0.000 1.292 235 K HA -0.186 4.134 4.320 0.000 0.000 0.815 235 K C 0.829 177.302 176.600 -0.212 0.000 2.082 235 K CA 1.416 57.610 56.287 -0.155 0.000 1.348 235 K CB -0.807 31.623 32.500 -0.116 0.000 2.536 235 K HN 0.132 nan 8.250 nan 0.000 0.273 236 Q N 0.647 120.275 119.800 -0.286 0.000 2.378 236 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 236 Q C 0.587 176.464 176.000 -0.204 0.000 0.954 236 Q CA 1.520 57.090 55.803 -0.388 0.000 0.901 236 Q CB 0.137 28.515 28.738 -0.600 0.000 0.981 236 Q HN 0.575 nan 8.270 nan 0.000 0.483 237 I N 3.068 123.598 120.570 -0.065 0.000 2.460 237 I HA 0.220 4.390 4.170 0.000 0.000 0.277 237 I C 0.041 176.169 176.117 0.019 0.000 1.057 237 I CA -1.049 60.275 61.300 0.040 0.000 1.179 237 I CB 1.461 39.537 38.000 0.126 0.000 1.329 237 I HN -0.122 nan 8.210 nan 0.000 0.478 238 V N 1.773 121.692 119.914 0.007 0.000 3.262 238 V HA 0.602 4.722 4.120 0.000 0.000 0.313 238 V C 0.331 176.451 176.094 0.043 0.000 1.070 238 V CA -0.181 62.121 62.300 0.003 0.000 1.049 238 V CB 1.522 33.328 31.823 -0.028 0.000 1.157 238 V HN 0.530 nan 8.190 nan 0.000 0.454 239 T N 1.105 115.677 114.554 0.031 0.000 2.859 239 T HA 0.571 4.921 4.350 0.000 0.000 0.281 239 T C -0.319 174.405 174.700 0.039 0.000 1.005 239 T CA -0.269 61.864 62.100 0.055 0.000 1.025 239 T CB 1.455 70.347 68.868 0.040 0.000 0.977 239 T HN 0.668 nan 8.240 nan 0.000 0.458 240 V N 3.850 123.808 119.914 0.074 0.000 2.217 240 V HA 0.179 4.299 4.120 0.000 0.000 0.264 240 V C 0.431 176.548 176.094 0.039 0.000 1.107 240 V CA -0.714 61.599 62.300 0.021 0.000 0.913 240 V CB -0.210 31.591 31.823 -0.036 0.000 1.153 240 V HN 0.867 nan 8.190 nan 0.000 0.469 241 E N 2.808 123.019 120.200 0.019 0.000 2.652 241 E HA 0.250 4.600 4.350 0.000 0.000 0.255 241 E C 1.387 177.998 176.600 0.017 0.000 0.952 241 E CA 0.945 57.357 56.400 0.020 0.000 0.947 241 E CB 0.353 30.056 29.700 0.006 0.000 0.912 241 E HN 0.893 nan 8.360 nan 0.000 0.489 242 G N 2.538 111.356 108.800 0.031 0.000 2.179 242 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 242 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 242 G C 0.655 175.582 174.900 0.045 0.000 0.977 242 G CA 0.024 45.141 45.100 0.028 0.000 0.641 242 G HN 1.287 nan 8.290 nan 0.000 0.533 243 G N -1.659 107.186 108.800 0.074 0.000 2.855 243 G HA2 0.167 4.127 3.960 0.000 0.000 0.352 243 G HA3 0.167 4.127 3.960 0.000 0.000 0.352 243 G C -0.453 174.450 174.900 0.006 0.000 1.415 243 G CA 0.026 45.206 45.100 0.133 0.000 0.871 243 G HN 1.560 nan 8.290 nan 0.000 0.543 244 L N 0.616 121.801 121.223 -0.063 0.000 2.307 244 L HA 0.704 5.044 4.340 0.000 0.000 0.284 244 L C 1.600 178.441 176.870 -0.049 0.000 1.023 244 L CA 0.762 55.459 54.840 -0.239 0.000 0.810 244 L CB 1.860 43.482 42.059 -0.728 0.000 1.231 244 L HN 1.199 nan 8.230 nan 0.000 0.423 245 S N 1.731 117.407 115.700 -0.040 0.000 2.524 245 S HA 0.014 4.484 4.470 0.000 0.000 0.215 245 S C 1.439 176.059 174.600 0.033 0.000 0.986 245 S CA 0.327 58.536 58.200 0.015 0.000 0.911 245 S CB 0.023 63.227 63.200 0.008 0.000 0.805 245 S HN 0.376 nan 8.310 nan 0.000 0.501 246 V N 3.379 123.300 119.914 0.011 0.000 2.392 246 V HA -0.155 3.965 4.120 0.000 0.000 0.249 246 V C 2.471 178.641 176.094 0.127 0.000 1.059 246 V CA 1.859 64.197 62.300 0.063 0.000 1.051 246 V CB -0.889 30.941 31.823 0.010 0.000 0.658 246 V HN 0.709 nan 8.190 nan 0.000 0.455 247 I N -0.288 120.369 120.570 0.144 0.000 3.284 247 I HA 0.146 4.316 4.170 0.000 0.000 0.231 247 I C 1.761 177.986 176.117 0.181 0.000 1.041 247 I CA 1.005 62.438 61.300 0.222 0.000 1.478 247 I CB -1.666 36.529 38.000 0.325 0.000 1.340 247 I HN 0.414 nan 8.210 nan 0.000 0.449 326 I N 1.743 122.193 120.570 -0.201 0.000 2.676 326 I HA -0.046 4.124 4.170 0.000 0.000 0.259 326 I C 1.380 177.198 176.117 -0.497 0.000 1.194 326 I CA 1.053 62.161 61.300 -0.320 0.000 1.473 326 I CB -0.415 37.414 38.000 -0.284 0.000 1.096 326 I HN 0.122 nan 8.210 nan 0.000 0.443 327 c N -0.019 118.386 118.600 -0.326 0.000 2.468 327 c HA -0.012 4.558 4.570 0.000 0.000 0.277 327 c C 2.657 176.630 174.090 -0.196 0.000 1.400 327 c CA 1.113 57.284 56.329 -0.263 0.000 1.770 327 c CB -1.167 41.293 42.510 -0.083 0.000 1.905 327 c HN 0.595 nan 8.230 nan 0.000 0.519 328 T N 0.945 115.393 114.554 -0.178 0.000 3.023 328 T HA 0.168 4.518 4.350 0.000 0.000 0.249 328 T C 0.822 175.432 174.700 -0.150 0.000 1.050 328 T CA -0.194 61.830 62.100 -0.127 0.000 1.088 328 T CB -0.303 68.511 68.868 -0.090 0.000 0.946 328 T HN 0.597 nan 8.240 nan 0.000 0.480 329 M N 2.008 121.492 119.600 -0.193 0.000 2.209 329 M HA 0.127 4.607 4.480 0.000 0.000 0.361 329 M C 0.091 176.290 176.300 -0.168 0.000 1.211 329 M CA 0.324 55.519 55.300 -0.176 0.000 0.899 329 M CB -0.033 32.446 32.600 -0.201 0.000 1.817 329 M HN -0.079 nan 8.290 nan 0.000 0.476 330 K N 3.155 123.471 120.400 -0.139 0.000 2.355 330 K HA 0.218 4.538 4.320 0.000 0.000 0.270 330 K C -0.298 176.220 176.600 -0.137 0.000 1.003 330 K CA -0.068 56.120 56.287 -0.165 0.000 0.957 330 K CB 0.488 32.893 32.500 -0.158 0.000 0.939 330 K HN 0.920 nan 8.250 nan 0.000 0.482 331 L N 3.702 124.828 121.223 -0.161 0.000 3.429 331 L HA 0.212 4.552 4.340 0.000 0.000 0.311 331 L C -0.887 176.024 176.870 0.068 0.000 1.274 331 L CA -0.551 54.263 54.840 -0.043 0.000 1.037 331 L CB 0.135 42.158 42.059 -0.060 0.000 1.433 331 L HN 0.810 nan 8.230 nan 0.000 0.614 332 H N -2.441 116.649 119.070 0.033 0.000 2.950 332 H HA 0.784 5.340 4.556 0.000 0.000 0.307 332 H C -1.326 174.021 175.328 0.031 0.000 1.403 332 H CA -1.062 55.010 56.048 0.041 0.000 1.145 332 H CB 1.400 31.205 29.762 0.072 0.000 1.844 332 H HN -0.118 nan 8.280 nan 0.000 0.515 333 E N 0.755 121.119 120.200 0.275 0.000 2.552 333 E HA 0.232 4.582 4.350 0.000 0.000 0.297 333 E C -1.625 175.039 176.600 0.107 0.000 1.038 333 E CA -0.573 55.929 56.400 0.169 0.000 0.856 333 E CB 1.316 31.046 29.700 0.050 0.000 1.222 333 E HN 0.800 nan 8.360 nan 0.000 0.422 334 N N 2.885 121.632 118.700 0.078 0.000 2.416 334 N HA 0.205 4.945 4.740 0.000 0.000 0.246 334 N C 0.306 175.797 175.510 -0.033 0.000 1.260 334 N CA 0.658 53.712 53.050 0.007 0.000 0.897 334 N CB 0.508 38.993 38.487 -0.003 0.000 1.110 334 N HN 0.644 nan 8.380 nan 0.000 0.439 335 I N 0.860 121.375 120.570 -0.092 0.000 4.390 335 I HA 0.304 4.474 4.170 0.000 0.000 0.334 335 I C 0.497 176.509 176.117 -0.174 0.000 1.379 335 I CA 0.039 61.272 61.300 -0.111 0.000 1.197 335 I CB -0.004 37.924 38.000 -0.119 0.000 1.396 335 I HN 0.603 nan 8.210 nan 0.000 0.511 336 A N 0.486 123.188 122.820 -0.198 0.000 2.140 336 A HA 0.196 4.516 4.320 0.000 0.000 0.209 336 A C 1.349 178.887 177.584 -0.078 0.000 1.181 336 A CA -0.127 51.785 52.037 -0.209 0.000 0.824 336 A CB -0.088 18.756 19.000 -0.260 0.000 0.879 336 A HN 0.345 nan 8.150 nan 0.000 0.480 337 R N 1.088 121.549 120.500 -0.066 0.000 2.513 337 R HA 0.020 4.360 4.340 0.000 0.000 0.333 337 R C -1.863 174.406 176.300 -0.052 0.000 0.925 337 R CA -0.828 55.243 56.100 -0.049 0.000 1.072 337 R CB 0.245 30.520 30.300 -0.043 0.000 0.914 337 R HN 0.108 nan 8.270 nan 0.000 0.408 338 P HA -0.158 nan 4.420 nan 0.000 0.217 338 P C 0.181 177.395 177.300 -0.144 0.000 1.148 338 P CA 1.390 64.431 63.100 -0.098 0.000 0.834 338 P CB 0.307 31.946 31.700 -0.102 0.000 0.783 339 S N -1.320 114.317 115.700 -0.105 0.000 2.743 339 S HA 0.104 4.574 4.470 0.000 0.000 0.230 339 S C 1.431 175.984 174.600 -0.077 0.000 0.950 339 S CA -0.096 58.046 58.200 -0.097 0.000 0.976 339 S CB -0.499 62.660 63.200 -0.067 0.000 0.779 339 S HN 0.178 nan 8.310 nan 0.000 0.487 340 R N 1.172 121.626 120.500 -0.076 0.000 2.419 340 R HA 0.382 4.722 4.340 0.000 0.000 0.235 340 R C 0.490 176.746 176.300 -0.074 0.000 0.899 340 R CA 0.029 56.090 56.100 -0.065 0.000 1.048 340 R CB 0.128 30.397 30.300 -0.051 0.000 1.182 340 R HN 0.248 nan 8.270 nan 0.000 0.544 341 A N 1.636 124.409 122.820 -0.079 0.000 2.545 341 A HA 0.001 4.321 4.320 0.000 0.000 0.253 341 A C 0.206 177.720 177.584 -0.116 0.000 1.074 341 A CA 0.068 52.061 52.037 -0.072 0.000 0.760 341 A CB 0.162 19.128 19.000 -0.057 0.000 1.005 341 A HN 0.408 nan 8.150 nan 0.000 0.506 342 D N 1.234 121.517 120.400 -0.195 0.000 2.178 342 D HA -0.043 4.597 4.640 0.000 0.000 0.201 342 D C -0.313 175.614 176.300 -0.622 0.000 0.980 342 D CA 1.578 55.316 54.000 -0.437 0.000 0.842 342 D CB 0.012 40.459 40.800 -0.587 0.000 0.948 342 D HN 0.540 nan 8.370 nan 0.000 0.472 343 F N -0.496 119.420 119.950 -0.058 0.000 2.520 343 F HA 0.385 4.912 4.527 0.000 0.000 0.322 343 F C -0.425 175.371 175.800 -0.007 0.000 1.103 343 F CA -1.196 56.760 58.000 -0.074 0.000 0.926 343 F CB 1.609 40.501 39.000 -0.181 0.000 1.154 343 F HN -0.245 nan 8.300 nan 0.000 0.453 344 Y N 3.248 123.569 120.300 0.034 0.000 2.433 344 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 344 Y C -1.436 174.434 175.900 -0.050 0.000 1.026 344 Y CA -0.827 57.250 58.100 -0.039 0.000 1.037 344 Y CB 1.485 39.930 38.460 -0.025 0.000 1.245 344 Y HN 0.618 nan 8.280 nan 0.000 0.443 345 N N 8.460 126.900 118.700 -0.434 0.000 2.576 345 N HA 0.245 4.985 4.740 0.000 0.000 0.269 345 N C -2.303 172.860 175.510 -0.580 0.000 1.058 345 N CA -2.193 50.539 53.050 -0.529 0.000 0.860 345 N CB 2.260 40.574 38.487 -0.288 0.000 1.249 345 N HN 0.456 nan 8.380 nan 0.000 0.525 346 P HA -0.177 nan 4.420 nan 0.000 0.218 346 P C 0.187 177.562 177.300 0.126 0.000 1.147 346 P CA 1.523 64.487 63.100 -0.227 0.000 0.827 346 P CB 0.479 32.063 31.700 -0.193 0.000 0.778 347 K N -2.024 118.393 120.400 0.030 0.000 2.374 347 K HA 0.387 4.707 4.320 0.000 0.000 0.202 347 K C 1.667 178.348 176.600 0.135 0.000 1.040 347 K CA 0.337 56.700 56.287 0.127 0.000 1.085 347 K CB 0.729 33.253 32.500 0.040 0.000 0.873 347 K HN 0.038 nan 8.250 nan 0.000 0.539 348 A N 1.232 124.030 122.820 -0.036 0.000 2.016 348 A HA 0.589 4.909 4.320 0.000 0.000 0.202 348 A C 0.857 178.100 177.584 -0.569 0.000 1.632 348 A CA 0.877 52.811 52.037 -0.171 0.000 0.891 348 A CB 0.541 19.429 19.000 -0.186 0.000 1.103 348 A HN 0.289 nan 8.150 nan 0.000 0.547 349 G N -0.899 107.475 108.800 -0.710 0.000 2.333 349 G HA2 0.482 4.442 3.960 0.000 0.000 0.288 349 G HA3 0.482 4.442 3.960 0.000 0.000 0.288 349 G C -1.495 173.198 174.900 -0.344 0.000 1.286 349 G CA -0.271 44.252 45.100 -0.962 0.000 0.865 349 G HN 0.945 nan 8.290 nan 0.000 0.506 350 R N -1.174 119.173 120.500 -0.254 0.000 2.774 350 R HA 0.811 5.151 4.340 0.000 0.000 0.272 350 R C -1.546 174.663 176.300 -0.153 0.000 1.000 350 R CA -1.038 55.018 56.100 -0.072 0.000 0.906 350 R CB 1.855 32.152 30.300 -0.004 0.000 1.227 350 R HN 0.503 nan 8.270 nan 0.000 0.468 351 I N 1.381 121.902 120.570 -0.081 0.000 2.478 351 I HA 0.283 4.453 4.170 0.000 0.000 0.287 351 I C -0.731 175.374 176.117 -0.019 0.000 1.042 351 I CA -0.804 60.443 61.300 -0.088 0.000 1.067 351 I CB 2.485 40.436 38.000 -0.081 0.000 1.233 351 I HN 0.627 nan 8.210 nan 0.000 0.431 352 S N 3.564 119.260 115.700 -0.006 0.000 2.454 352 S HA 0.628 5.098 4.470 0.000 0.000 0.306 352 S C -0.261 174.344 174.600 0.008 0.000 1.100 352 S CA -0.603 57.599 58.200 0.004 0.000 1.087 352 S CB 1.909 65.133 63.200 0.039 0.000 1.019 352 S HN 0.547 nan 8.310 nan 0.000 0.480 353 T N 2.842 117.390 114.554 -0.011 0.000 2.885 353 T HA 0.625 4.975 4.350 0.000 0.000 0.285 353 T C -1.232 173.466 174.700 -0.003 0.000 1.019 353 T CA -0.512 61.589 62.100 0.002 0.000 1.010 353 T CB 1.245 70.119 68.868 0.010 0.000 1.022 353 T HN 0.372 nan 8.240 nan 0.000 0.466 354 L N 4.402 125.629 121.223 0.008 0.000 2.471 354 L HA 0.571 4.911 4.340 0.000 0.000 0.263 354 L C -0.957 175.939 176.870 0.043 0.000 0.985 354 L CA -0.388 54.460 54.840 0.014 0.000 0.868 354 L CB 0.572 42.631 42.059 0.001 0.000 1.203 354 L HN 0.825 nan 8.230 nan 0.000 0.429 355 N N 0.526 119.259 118.700 0.056 0.000 3.038 355 N HA 0.424 5.164 4.740 0.000 0.000 0.307 355 N C 0.432 175.999 175.510 0.094 0.000 1.441 355 N CA -0.289 52.820 53.050 0.099 0.000 0.772 355 N CB 0.594 39.151 38.487 0.117 0.000 1.651 355 N HN 0.212 nan 8.380 nan 0.000 0.593 356 S N -1.085 114.696 115.700 0.135 0.000 2.571 356 S HA -0.081 4.389 4.470 0.000 0.000 0.245 356 S C 1.102 175.721 174.600 0.031 0.000 0.976 356 S CA 0.537 58.779 58.200 0.071 0.000 0.954 356 S CB -0.631 62.588 63.200 0.032 0.000 0.756 356 S HN 0.430 nan 8.310 nan 0.000 0.535 357 L N 2.193 123.442 121.223 0.043 0.000 2.084 357 L HA 0.071 4.411 4.340 0.000 0.000 0.202 357 L C 2.940 179.811 176.870 0.002 0.000 1.074 357 L CA 2.051 56.902 54.840 0.019 0.000 0.757 357 L CB -1.443 40.629 42.059 0.022 0.000 0.918 357 L HN 0.599 nan 8.230 nan 0.000 0.444 358 T N -3.346 111.211 114.554 0.005 0.000 3.067 358 T HA 0.108 4.458 4.350 0.000 0.000 0.257 358 T C 0.624 175.319 174.700 -0.008 0.000 1.105 358 T CA 0.198 62.294 62.100 -0.006 0.000 1.104 358 T CB 0.140 69.004 68.868 -0.006 0.000 0.925 358 T HN -0.025 nan 8.240 nan 0.000 0.498 359 L N 1.507 122.732 121.223 0.003 0.000 2.470 359 L HA 0.494 4.834 4.340 0.000 0.000 0.256 359 L C -2.414 174.458 176.870 0.002 0.000 1.357 359 L CA -2.140 52.701 54.840 0.001 0.000 0.902 359 L CB 1.755 43.826 42.059 0.020 0.000 1.121 359 L HN -0.212 nan 8.230 nan 0.000 0.507 360 P HA -0.255 nan 4.420 nan 0.000 0.218 360 P C 1.503 178.762 177.300 -0.068 0.000 1.147 360 P CA 1.954 65.021 63.100 -0.056 0.000 0.827 360 P CB 0.282 31.941 31.700 -0.069 0.000 0.778 361 A N -0.429 122.376 122.820 -0.026 0.000 1.865 361 A HA -0.210 4.110 4.320 0.000 0.000 0.217 361 A C 2.117 179.727 177.584 0.043 0.000 1.191 361 A CA 1.614 53.653 52.037 0.003 0.000 0.623 361 A CB -1.683 17.394 19.000 0.128 0.000 0.826 361 A HN 0.148 nan 8.150 nan 0.000 0.444 362 L N -0.920 120.404 121.223 0.168 0.000 2.283 362 L HA -0.280 4.060 4.340 0.000 0.000 0.217 362 L C 2.688 179.629 176.870 0.119 0.000 1.104 362 L CA 1.704 56.692 54.840 0.246 0.000 0.772 362 L CB -0.560 41.617 42.059 0.197 0.000 0.899 362 L HN 0.494 nan 8.230 nan 0.000 0.439 363 R N 0.830 121.285 120.500 -0.074 0.000 2.091 363 R HA -0.228 4.112 4.340 0.000 0.000 0.238 363 R C 2.228 178.419 176.300 -0.182 0.000 1.136 363 R CA 1.956 57.886 56.100 -0.282 0.000 0.959 363 R CB -0.105 29.962 30.300 -0.389 0.000 0.856 363 R HN 0.612 nan 8.270 nan 0.000 0.437 364 Q N -1.555 118.064 119.800 -0.302 0.000 2.403 364 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 364 Q C 0.441 176.247 176.000 -0.324 0.000 0.932 364 Q CA 0.511 56.111 55.803 -0.338 0.000 0.945 364 Q CB 0.349 28.754 28.738 -0.555 0.000 1.045 364 Q HN 0.301 nan 8.270 nan 0.000 0.511 365 F N 0.470 120.480 119.950 0.101 0.000 2.724 365 F HA 0.390 4.917 4.527 0.000 0.000 0.306 365 F C 1.264 177.079 175.800 0.026 0.000 1.100 365 F CA -0.175 57.843 58.000 0.030 0.000 1.255 365 F CB 0.545 39.554 39.000 0.016 0.000 1.072 365 F HN 0.142 nan 8.300 nan 0.000 0.589 366 G N 2.251 111.210 108.800 0.265 0.000 2.371 366 G HA2 -0.259 3.701 3.960 0.000 0.000 0.299 366 G HA3 -0.259 3.701 3.960 0.000 0.000 0.299 366 G C -0.435 174.550 174.900 0.142 0.000 1.014 366 G CA 0.399 45.613 45.100 0.190 0.000 1.097 366 G HN 0.329 nan 8.290 nan 0.000 0.512 367 L N -0.868 120.470 121.223 0.192 0.000 2.479 367 L HA 0.891 5.231 4.340 0.000 0.000 0.255 367 L C 0.194 177.171 176.870 0.178 0.000 1.026 367 L CA -0.450 54.492 54.840 0.171 0.000 0.842 367 L CB 2.541 44.696 42.059 0.161 0.000 1.444 367 L HN 0.817 nan 8.230 nan 0.000 0.409 368 S N -0.031 115.761 115.700 0.154 0.000 2.611 368 S HA 0.914 5.384 4.470 0.000 0.000 0.270 368 S C -1.513 173.124 174.600 0.061 0.000 1.131 368 S CA -0.321 57.948 58.200 0.115 0.000 0.826 368 S CB 1.879 65.157 63.200 0.131 0.000 1.095 368 S HN 1.175 nan 8.310 nan 0.000 0.461 369 A N 0.567 123.383 122.820 -0.007 0.000 2.594 369 A HA 0.808 5.129 4.320 0.000 0.000 0.295 369 A C -1.074 176.466 177.584 -0.073 0.000 1.071 369 A CA -0.768 51.200 52.037 -0.114 0.000 0.685 369 A CB 1.600 20.396 19.000 -0.340 0.000 1.285 369 A HN 0.814 nan 8.150 nan 0.000 0.405 370 Q N -0.719 119.038 119.800 -0.072 0.000 2.699 370 Q HA 0.671 5.011 4.340 0.000 0.000 0.240 370 Q C -1.757 174.237 176.000 -0.011 0.000 1.033 370 Q CA -0.691 55.096 55.803 -0.026 0.000 0.938 370 Q CB 2.264 30.999 28.738 -0.004 0.000 1.312 370 Q HN 0.728 nan 8.270 nan 0.000 0.507 371 Y N 0.096 120.281 120.300 -0.191 0.000 2.278 371 Y HA 0.310 4.860 4.550 0.000 0.000 0.328 371 Y C -1.752 173.976 175.900 -0.286 0.000 1.166 371 Y CA -0.664 57.295 58.100 -0.236 0.000 1.211 371 Y CB 0.965 39.335 38.460 -0.151 0.000 1.167 371 Y HN 0.311 nan 8.280 nan 0.000 0.434 372 V N 6.486 125.888 119.914 -0.852 0.000 2.407 372 V HA 0.415 4.535 4.120 0.000 0.000 0.278 372 V C -0.455 175.216 176.094 -0.707 0.000 1.037 372 V CA -0.633 61.218 62.300 -0.748 0.000 0.900 372 V CB 1.375 32.711 31.823 -0.812 0.000 0.983 372 V HN 0.509 nan 8.190 nan 0.000 0.459 373 V N 6.958 126.615 119.914 -0.430 0.000 2.305 373 V HA 0.398 4.518 4.120 0.000 0.000 0.275 373 V C -0.036 175.932 176.094 -0.211 0.000 1.020 373 V CA -0.303 61.846 62.300 -0.253 0.000 0.811 373 V CB 0.948 32.704 31.823 -0.110 0.000 1.031 373 V HN 0.629 nan 8.190 nan 0.000 0.439 374 L N 4.016 125.183 121.223 -0.093 0.000 2.439 374 L HA 0.596 4.936 4.340 0.000 0.000 0.259 374 L C -0.194 176.745 176.870 0.115 0.000 1.129 374 L CA -0.439 54.340 54.840 -0.103 0.000 0.803 374 L CB 0.975 43.050 42.059 0.025 0.000 1.161 374 L HN 0.441 nan 8.230 nan 0.000 0.462 375 Y N -0.831 119.480 120.300 0.019 0.000 2.782 375 Y HA 0.375 4.925 4.550 0.000 0.000 0.329 375 Y C 0.358 176.272 175.900 0.023 0.000 1.192 375 Y CA -1.341 56.773 58.100 0.023 0.000 1.216 375 Y CB 0.932 39.406 38.460 0.023 0.000 1.447 375 Y HN 0.403 nan 8.280 nan 0.000 0.616 376 R N 2.029 122.656 120.500 0.210 0.000 2.543 376 R HA -0.087 4.253 4.340 0.000 0.000 0.348 376 R C -0.476 175.884 176.300 0.099 0.000 0.981 376 R CA 0.740 56.907 56.100 0.112 0.000 1.019 376 R CB -0.765 29.575 30.300 0.067 0.000 0.944 376 R HN 0.843 nan 8.270 nan 0.000 0.425 377 N N 1.056 119.805 118.700 0.081 0.000 2.962 377 N HA -0.146 4.594 4.740 0.000 0.000 0.206 377 N C 0.370 175.913 175.510 0.055 0.000 0.907 377 N CA 1.266 54.352 53.050 0.061 0.000 1.029 377 N CB -1.429 37.088 38.487 0.050 0.000 1.009 377 N HN 0.702 nan 8.380 nan 0.000 0.587 378 G N 1.228 110.066 108.800 0.063 0.000 2.460 378 G HA2 0.341 4.301 3.960 0.000 0.000 0.230 378 G HA3 0.341 4.301 3.960 0.000 0.000 0.230 378 G C 0.213 175.123 174.900 0.017 0.000 1.248 378 G CA 0.250 45.359 45.100 0.016 0.000 0.863 378 G HN 0.342 nan 8.290 nan 0.000 0.549 379 I N 0.466 121.035 120.570 -0.002 0.000 2.689 379 I HA 0.203 4.373 4.170 0.000 0.000 0.299 379 I C -1.199 174.951 176.117 0.056 0.000 1.059 379 I CA -0.967 60.359 61.300 0.043 0.000 1.055 379 I CB 2.500 40.525 38.000 0.041 0.000 1.243 379 I HN 0.409 nan 8.210 nan 0.000 0.425 380 Y N 4.702 124.984 120.300 -0.031 0.000 2.944 380 Y HA 0.378 4.928 4.550 0.000 0.000 0.335 380 Y C 0.269 176.173 175.900 0.006 0.000 1.075 380 Y CA -1.384 56.668 58.100 -0.080 0.000 1.240 380 Y CB 0.231 38.684 38.460 -0.011 0.000 1.167 380 Y HN 0.554 nan 8.280 nan 0.000 0.555 381 S N 6.370 122.196 115.700 0.211 0.000 2.631 381 S HA -0.086 4.384 4.470 0.000 0.000 0.311 381 S C -2.426 172.331 174.600 0.262 0.000 1.254 381 S CA -0.357 57.936 58.200 0.155 0.000 1.039 381 S CB -0.096 63.140 63.200 0.060 0.000 0.753 381 S HN 0.495 nan 8.310 nan 0.000 0.494 382 P HA -0.009 nan 4.420 nan 0.000 0.257 382 P C -0.124 177.316 177.300 0.234 0.000 1.162 382 P CA 0.781 63.968 63.100 0.144 0.000 0.762 382 P CB 0.163 31.920 31.700 0.095 0.000 0.753 383 H N 1.667 120.755 119.070 0.030 0.000 2.959 383 H HA 0.751 5.307 4.556 0.000 0.000 0.296 383 H C -1.121 174.308 175.328 0.167 0.000 1.421 383 H CA -0.938 55.117 56.048 0.012 0.000 1.206 383 H CB 1.187 30.869 29.762 -0.134 0.000 1.891 383 H HN 0.566 nan 8.280 nan 0.000 0.573 384 W N -0.139 121.160 121.300 -0.002 0.000 3.419 384 W HA 0.478 5.138 4.660 0.000 0.000 0.298 384 W C -2.214 174.327 176.519 0.035 0.000 1.260 384 W CA -0.831 56.487 57.345 -0.044 0.000 1.199 384 W CB 0.212 29.653 29.460 -0.031 0.000 1.349 384 W HN 0.593 nan 8.180 nan 0.000 0.557 385 N N 2.461 121.278 118.700 0.196 0.000 2.444 385 N HA 0.274 5.014 4.740 0.000 0.000 0.271 385 N C 0.437 176.088 175.510 0.234 0.000 1.069 385 N CA -0.622 52.493 53.050 0.109 0.000 0.965 385 N CB 1.475 40.022 38.487 0.100 0.000 1.092 385 N HN 0.359 nan 8.380 nan 0.000 0.476 386 L N 2.159 123.451 121.223 0.115 0.000 2.240 386 L HA -0.051 4.289 4.340 0.000 0.000 0.211 386 L C 1.398 178.326 176.870 0.097 0.000 1.106 386 L CA 1.122 56.075 54.840 0.188 0.000 0.793 386 L CB -0.370 41.747 42.059 0.096 0.000 0.927 386 L HN 0.735 nan 8.230 nan 0.000 0.446 387 N N -1.718 116.984 118.700 0.004 0.000 2.217 387 N HA 0.332 5.072 4.740 0.000 0.000 0.239 387 N C -0.258 175.248 175.510 -0.005 0.000 1.330 387 N CA 0.426 53.456 53.050 -0.034 0.000 0.838 387 N CB 0.711 39.099 38.487 -0.165 0.000 1.287 387 N HN 0.016 nan 8.380 nan 0.000 0.498 388 A N 0.113 122.951 122.820 0.031 0.000 2.486 388 A HA 0.568 4.888 4.320 0.000 0.000 0.300 388 A C -0.914 176.708 177.584 0.062 0.000 1.048 388 A CA -0.715 51.367 52.037 0.075 0.000 0.696 388 A CB 1.250 20.312 19.000 0.105 0.000 1.278 388 A HN 0.099 nan 8.150 nan 0.000 0.405 389 N N 0.607 119.336 118.700 0.048 0.000 2.444 389 N HA 0.399 5.139 4.740 0.000 0.000 0.255 389 N C -0.269 175.259 175.510 0.029 0.000 1.255 389 N CA 0.332 53.387 53.050 0.008 0.000 0.933 389 N CB 1.493 39.966 38.487 -0.022 0.000 1.143 389 N HN 0.616 nan 8.380 nan 0.000 0.453 390 S N 0.113 115.816 115.700 0.006 0.000 2.526 390 S HA 0.591 5.061 4.470 0.000 0.000 0.293 390 S C -1.144 173.472 174.600 0.027 0.000 1.092 390 S CA -0.668 57.559 58.200 0.045 0.000 0.980 390 S CB 0.816 64.048 63.200 0.054 0.000 1.048 390 S HN 0.158 nan 8.310 nan 0.000 0.483 391 V N 5.776 125.748 119.914 0.097 0.000 2.444 391 V HA 0.531 4.651 4.120 0.000 0.000 0.294 391 V C -0.464 175.747 176.094 0.195 0.000 1.022 391 V CA -0.583 61.764 62.300 0.078 0.000 0.850 391 V CB 1.421 33.252 31.823 0.012 0.000 0.992 391 V HN 0.844 nan 8.190 nan 0.000 0.426 392 I N 4.765 125.400 120.570 0.108 0.000 2.392 392 I HA 0.459 4.630 4.170 0.000 0.000 0.295 392 I C -1.192 175.037 176.117 0.187 0.000 0.985 392 I CA -0.744 60.658 61.300 0.170 0.000 1.221 392 I CB 1.611 39.603 38.000 -0.013 0.000 1.366 392 I HN 0.651 nan 8.210 nan 0.000 0.467 393 Y N 6.051 126.453 120.300 0.170 0.000 2.322 393 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 393 Y C -0.859 175.158 175.900 0.196 0.000 1.027 393 Y CA -0.865 57.314 58.100 0.131 0.000 1.179 393 Y CB 1.292 39.849 38.460 0.161 0.000 1.136 393 Y HN 0.221 nan 8.280 nan 0.000 0.449 394 V N 6.269 125.939 119.914 -0.407 0.000 2.403 394 V HA 0.028 4.148 4.120 0.000 0.000 0.265 394 V C 1.213 177.089 176.094 -0.363 0.000 1.034 394 V CA 1.044 63.198 62.300 -0.243 0.000 1.036 394 V CB 0.284 31.988 31.823 -0.199 0.000 1.032 394 V HN 0.970 nan 8.190 nan 0.000 0.478 395 T N 2.265 116.803 114.554 -0.028 0.000 3.043 395 T HA 0.110 4.460 4.350 0.000 0.000 0.263 395 T C 0.789 175.550 174.700 0.102 0.000 1.094 395 T CA 0.402 62.575 62.100 0.123 0.000 1.127 395 T CB 0.422 69.491 68.868 0.334 0.000 0.905 395 T HN 0.536 nan 8.240 nan 0.000 0.490 396 R N -0.744 119.799 120.500 0.072 0.000 2.712 396 R HA 0.476 4.816 4.340 0.000 0.000 0.272 396 R C -0.043 176.291 176.300 0.058 0.000 1.032 396 R CA 0.235 56.379 56.100 0.073 0.000 0.874 396 R CB 1.143 31.505 30.300 0.104 0.000 1.256 396 R HN 0.499 nan 8.270 nan 0.000 0.468 397 G N 2.186 111.018 108.800 0.054 0.000 2.645 397 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 397 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 397 G C -1.077 173.844 174.900 0.035 0.000 1.322 397 G CA 0.383 45.514 45.100 0.050 0.000 0.898 397 G HN 0.675 nan 8.290 nan 0.000 0.573 398 K N -0.647 119.775 120.400 0.037 0.000 2.546 398 K HA 0.654 4.974 4.320 0.000 0.000 0.264 398 K C 0.057 176.676 176.600 0.031 0.000 0.937 398 K CA -0.088 56.215 56.287 0.027 0.000 0.833 398 K CB 1.468 33.985 32.500 0.029 0.000 1.378 398 K HN 1.749 nan 8.250 nan 0.000 0.432 399 G N 1.520 110.333 108.800 0.021 0.000 2.749 399 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 399 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 399 G C -1.902 173.020 174.900 0.037 0.000 1.352 399 G CA -0.748 44.369 45.100 0.028 0.000 0.789 399 G HN 0.443 nan 8.290 nan 0.000 0.509 400 R N -0.486 120.042 120.500 0.046 0.000 2.343 400 R HA 0.666 5.007 4.340 0.000 0.000 0.320 400 R C -1.097 175.252 176.300 0.081 0.000 0.956 400 R CA -0.297 55.844 56.100 0.069 0.000 0.836 400 R CB 1.529 31.862 30.300 0.055 0.000 1.151 400 R HN 0.360 nan 8.270 nan 0.000 0.450 401 V N 5.338 125.345 119.914 0.155 0.000 2.628 401 V HA 0.617 4.737 4.120 0.000 0.000 0.306 401 V C -0.336 175.922 176.094 0.273 0.000 1.045 401 V CA -0.835 61.551 62.300 0.145 0.000 0.905 401 V CB 2.019 33.846 31.823 0.006 0.000 0.997 401 V HN 0.727 nan 8.190 nan 0.000 0.436 402 R N 3.038 123.635 120.500 0.162 0.000 2.532 402 R HA 0.789 5.129 4.340 0.000 0.000 0.297 402 R C -1.743 174.630 176.300 0.121 0.000 0.984 402 R CA -0.649 55.553 56.100 0.170 0.000 0.884 402 R CB 2.346 32.699 30.300 0.089 0.000 1.182 402 R HN 0.464 nan 8.270 nan 0.000 0.442 403 V N 3.515 123.538 119.914 0.181 0.000 2.483 403 V HA 0.418 4.538 4.120 0.000 0.000 0.297 403 V C -0.432 175.740 176.094 0.130 0.000 1.027 403 V CA -0.842 61.542 62.300 0.141 0.000 0.855 403 V CB 2.003 33.929 31.823 0.172 0.000 0.995 403 V HN 0.471 nan 8.190 nan 0.000 0.424 404 V N 4.713 124.658 119.914 0.051 0.000 2.555 404 V HA 0.510 4.630 4.120 0.000 0.000 0.302 404 V C 0.023 175.975 176.094 -0.236 0.000 1.038 404 V CA -0.768 61.503 62.300 -0.049 0.000 0.887 404 V CB 2.074 33.863 31.823 -0.058 0.000 0.991 404 V HN 1.092 nan 8.190 nan 0.000 0.434 408 G N 1.417 110.149 108.800 -0.113 0.000 2.189 408 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 408 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 408 G C -0.067 174.795 174.900 -0.064 0.000 0.975 408 G CA 0.671 45.725 45.100 -0.077 0.000 0.644 408 G HN 0.392 nan 8.290 nan 0.000 0.537 409 N N 1.171 119.826 118.700 -0.075 0.000 2.470 409 N HA 0.503 5.243 4.740 0.000 0.000 0.268 409 N C 0.379 175.865 175.510 -0.041 0.000 1.136 409 N CA 0.167 53.187 53.050 -0.050 0.000 0.961 409 N CB 0.904 39.364 38.487 -0.045 0.000 1.067 409 N HN 0.483 nan 8.380 nan 0.000 0.468 410 A N 2.251 125.063 122.820 -0.013 0.000 2.437 410 A HA 0.142 4.462 4.320 0.000 0.000 0.303 410 A C 1.358 178.971 177.584 0.048 0.000 1.324 410 A CA -0.654 51.395 52.037 0.019 0.000 0.983 410 A CB -0.317 18.692 19.000 0.016 0.000 1.142 410 A HN 0.704 nan 8.150 nan 0.000 0.541 411 V N 0.707 120.682 119.914 0.102 0.000 3.141 411 V HA 0.244 4.364 4.120 0.000 0.000 0.265 411 V C 0.346 176.566 176.094 0.209 0.000 1.126 411 V CA 0.883 63.275 62.300 0.153 0.000 1.141 411 V CB -1.420 30.549 31.823 0.243 0.000 0.743 411 V HN 0.716 nan 8.190 nan 0.000 0.492 412 F N 0.480 120.455 119.950 0.043 0.000 2.615 412 F HA 0.674 5.201 4.527 0.000 0.000 0.312 412 F C -1.703 174.105 175.800 0.012 0.000 1.119 412 F CA -1.148 56.868 58.000 0.027 0.000 0.979 412 F CB 2.047 41.064 39.000 0.029 0.000 1.266 412 F HN 0.098 nan 8.300 nan 0.000 0.444 413 D N 3.577 123.572 120.400 -0.675 0.000 2.688 413 D HA 0.600 5.240 4.640 0.000 0.000 0.210 413 D C -0.582 175.412 176.300 -0.510 0.000 1.333 413 D CA 0.608 54.418 54.000 -0.317 0.000 0.920 413 D CB 1.508 42.222 40.800 -0.143 0.000 1.554 413 D HN 1.067 nan 8.370 nan 0.000 0.579 414 G N 1.841 110.510 108.800 -0.219 0.000 2.359 414 G HA2 0.263 4.223 3.960 0.000 0.000 0.293 414 G HA3 0.263 4.223 3.960 0.000 0.000 0.293 414 G C -1.278 173.676 174.900 0.090 0.000 1.300 414 G CA -0.962 44.060 45.100 -0.131 0.000 0.888 414 G HN 0.324 nan 8.290 nan 0.000 0.541 415 E N -0.866 119.373 120.200 0.064 0.000 2.404 415 E HA 0.457 4.807 4.350 0.000 0.000 0.261 415 E C -0.578 176.113 176.600 0.152 0.000 1.074 415 E CA -0.111 56.344 56.400 0.092 0.000 0.917 415 E CB 1.854 31.585 29.700 0.052 0.000 0.965 415 E HN 0.592 nan 8.360 nan 0.000 0.433 416 L N 2.662 123.940 121.223 0.091 0.000 2.555 416 L HA 0.261 4.601 4.340 0.000 0.000 0.264 416 L C -0.969 175.900 176.870 -0.002 0.000 0.972 416 L CA -0.471 54.398 54.840 0.049 0.000 0.876 416 L CB 1.012 43.051 42.059 -0.033 0.000 1.216 416 L HN 0.467 nan 8.230 nan 0.000 0.415 417 R N 2.411 122.916 120.500 0.009 0.000 2.875 417 R HA 0.632 4.972 4.340 0.000 0.000 0.251 417 R C -0.304 175.976 176.300 -0.033 0.000 1.123 417 R CA -0.938 55.161 56.100 -0.003 0.000 1.064 417 R CB 0.361 30.674 30.300 0.021 0.000 1.205 417 R HN 0.506 nan 8.270 nan 0.000 0.503 418 R N 0.189 120.672 120.500 -0.029 0.000 2.485 418 R HA 0.120 4.460 4.340 0.000 0.000 0.304 418 R C 0.129 176.409 176.300 -0.035 0.000 0.934 418 R CA 1.984 58.050 56.100 -0.058 0.000 1.102 418 R CB -0.662 29.642 30.300 0.006 0.000 0.906 418 R HN 0.997 nan 8.270 nan 0.000 0.407 419 G N 2.716 111.438 108.800 -0.130 0.000 2.278 419 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 419 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 419 G C -0.215 174.809 174.900 0.207 0.000 1.000 419 G CA -0.114 45.046 45.100 0.100 0.000 0.635 419 G HN 0.613 nan 8.290 nan 0.000 0.495 420 Q N 0.059 119.892 119.800 0.055 0.000 2.260 420 Q HA 0.721 5.061 4.340 0.000 0.000 0.242 420 Q C -0.396 175.667 176.000 0.106 0.000 0.932 420 Q CA -0.293 55.600 55.803 0.151 0.000 0.891 420 Q CB 2.426 31.216 28.738 0.087 0.000 1.222 420 Q HN 0.468 nan 8.270 nan 0.000 0.453 421 L N 2.674 124.004 121.223 0.177 0.000 2.381 421 L HA 0.539 4.879 4.340 0.000 0.000 0.274 421 L C -1.902 174.952 176.870 -0.026 0.000 0.988 421 L CA -1.050 53.811 54.840 0.035 0.000 0.824 421 L CB 1.383 43.316 42.059 -0.210 0.000 1.263 421 L HN 0.512 nan 8.230 nan 0.000 0.410 422 L N 5.952 127.114 121.223 -0.102 0.000 2.376 422 L HA 0.556 4.896 4.340 0.000 0.000 0.275 422 L C -0.941 175.835 176.870 -0.158 0.000 0.987 422 L CA -0.309 54.421 54.840 -0.184 0.000 0.828 422 L CB 1.943 43.764 42.059 -0.397 0.000 1.249 422 L HN 0.376 nan 8.230 nan 0.000 0.409 423 V N 5.469 125.303 119.914 -0.133 0.000 2.649 423 V HA 0.414 4.534 4.120 0.000 0.000 0.292 423 V C -0.229 175.772 176.094 -0.155 0.000 1.055 423 V CA -0.435 61.792 62.300 -0.123 0.000 1.023 423 V CB 1.535 33.293 31.823 -0.108 0.000 0.992 423 V HN 0.526 nan 8.190 nan 0.000 0.480 424 V N 6.045 125.872 119.914 -0.145 0.000 2.385 424 V HA 0.297 4.417 4.120 0.000 0.000 0.277 424 V C -2.447 173.514 176.094 -0.220 0.000 1.012 424 V CA -1.757 60.446 62.300 -0.162 0.000 0.832 424 V CB 1.334 33.104 31.823 -0.090 0.000 1.028 424 V HN 0.746 nan 8.190 nan 0.000 0.436 425 P HA -0.044 nan 4.420 nan 0.000 0.266 425 P C 0.988 178.143 177.300 -0.241 0.000 1.186 425 P CA 0.527 63.264 63.100 -0.606 0.000 0.767 425 P CB 0.678 31.414 31.700 -1.607 0.000 0.820 426 Q N 3.049 122.802 119.800 -0.079 0.000 1.759 426 Q HA -0.365 3.975 4.340 0.000 0.000 0.363 426 Q C 1.203 177.319 176.000 0.194 0.000 1.050 426 Q CA 2.536 58.381 55.803 0.071 0.000 0.878 426 Q CB -0.621 28.163 28.738 0.077 0.000 0.983 426 Q HN 0.486 nan 8.270 nan 0.000 0.411 427 N N -0.822 118.015 118.700 0.228 0.000 2.573 427 N HA 0.000 4.740 4.740 0.000 0.000 0.187 427 N C -0.317 175.291 175.510 0.163 0.000 1.107 427 N CA -0.454 52.695 53.050 0.166 0.000 0.918 427 N CB -0.098 38.390 38.487 0.002 0.000 0.966 427 N HN 0.129 nan 8.380 nan 0.000 0.448 428 F N 0.951 120.881 119.950 -0.033 0.000 2.589 428 F HA -0.013 4.514 4.527 0.000 0.000 0.352 428 F C 0.754 176.544 175.800 -0.017 0.000 1.168 428 F CA -0.740 57.230 58.000 -0.049 0.000 1.353 428 F CB 0.518 39.501 39.000 -0.028 0.000 1.116 428 F HN -0.259 nan 8.300 nan 0.000 0.608 429 V N 4.073 124.039 119.914 0.087 0.000 2.481 429 V HA 0.473 4.593 4.120 0.000 0.000 0.286 429 V C -0.216 175.868 176.094 -0.015 0.000 1.042 429 V CA -0.556 61.778 62.300 0.057 0.000 0.928 429 V CB 1.507 33.334 31.823 0.008 0.000 0.986 429 V HN 0.550 nan 8.190 nan 0.000 0.462 430 V N 3.549 123.350 119.914 -0.189 0.000 3.130 430 V HA 1.031 5.151 4.120 0.000 0.000 0.310 430 V C -0.722 175.147 176.094 -0.376 0.000 1.158 430 V CA -0.070 62.077 62.300 -0.256 0.000 1.029 430 V CB 2.353 34.002 31.823 -0.289 0.000 1.057 430 V HN 1.290 nan 8.190 nan 0.000 0.436 431 A N 3.578 126.307 122.820 -0.152 0.000 2.555 431 A HA 0.874 5.194 4.320 0.000 0.000 0.297 431 A C -1.363 176.251 177.584 0.048 0.000 1.060 431 A CA -0.590 51.446 52.037 -0.001 0.000 0.710 431 A CB 1.871 20.900 19.000 0.048 0.000 1.282 431 A HN 0.834 nan 8.150 nan 0.000 0.399 432 E N 0.255 120.535 120.200 0.132 0.000 2.355 432 E HA 0.790 5.140 4.350 0.000 0.000 0.261 432 E C -0.678 176.000 176.600 0.129 0.000 0.943 432 E CA -0.657 55.808 56.400 0.108 0.000 0.806 432 E CB 1.649 31.416 29.700 0.111 0.000 1.286 432 E HN 0.624 nan 8.360 nan 0.000 0.424 433 Q N 0.051 119.906 119.800 0.092 0.000 2.443 433 Q HA 0.416 4.756 4.340 0.000 0.000 0.241 433 Q C -1.157 174.884 176.000 0.069 0.000 0.880 433 Q CA -0.486 55.366 55.803 0.081 0.000 0.974 433 Q CB 1.196 29.974 28.738 0.067 0.000 1.482 433 Q HN 0.726 nan 8.270 nan 0.000 0.448 434 G N 1.683 110.529 108.800 0.077 0.000 2.441 434 G HA2 0.457 4.417 3.960 0.000 0.000 0.243 434 G HA3 0.457 4.417 3.960 0.000 0.000 0.243 434 G C 0.412 175.352 174.900 0.066 0.000 1.281 434 G CA 0.277 45.423 45.100 0.077 0.000 0.854 434 G HN 0.646 nan 8.290 nan 0.000 0.560 435 G N -0.241 108.594 108.800 0.057 0.000 2.516 435 G HA2 0.207 4.167 3.960 0.000 0.000 0.276 435 G HA3 0.207 4.167 3.960 0.000 0.000 0.276 435 G C 0.919 175.849 174.900 0.050 0.000 1.390 435 G CA 0.230 45.359 45.100 0.048 0.000 1.050 435 G HN 0.667 nan 8.290 nan 0.000 0.519 436 E N -1.123 119.101 120.200 0.039 0.000 2.208 436 E HA -0.178 4.172 4.350 0.000 0.000 0.202 436 E C 0.851 177.473 176.600 0.037 0.000 1.014 436 E CA 1.163 57.584 56.400 0.035 0.000 0.819 436 E CB 0.101 29.817 29.700 0.027 0.000 0.735 436 E HN 0.269 nan 8.360 nan 0.000 0.469 437 Q N -0.119 119.706 119.800 0.042 0.000 2.354 437 Q HA 0.213 4.553 4.340 0.000 0.000 0.372 437 Q C -0.001 176.037 176.000 0.064 0.000 0.923 437 Q CA 0.403 56.232 55.803 0.043 0.000 1.123 437 Q CB 0.772 29.531 28.738 0.035 0.000 1.298 437 Q HN 0.400 nan 8.270 nan 0.000 0.419 438 G N 1.223 110.075 108.800 0.087 0.000 2.726 438 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 438 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 438 G C -0.845 174.116 174.900 0.103 0.000 1.352 438 G CA -0.181 44.995 45.100 0.125 0.000 0.906 438 G HN 0.400 nan 8.290 nan 0.000 0.566 439 L N -0.539 120.755 121.223 0.118 0.000 2.493 439 L HA 0.741 5.081 4.340 0.000 0.000 0.265 439 L C -0.731 176.215 176.870 0.126 0.000 0.954 439 L CA -0.500 54.408 54.840 0.113 0.000 0.844 439 L CB 2.023 44.149 42.059 0.111 0.000 1.302 439 L HN 0.767 nan 8.230 nan 0.000 0.405 440 E N 4.849 125.113 120.200 0.107 0.000 2.241 440 E HA 0.564 4.914 4.350 0.000 0.000 0.263 440 E C -1.922 174.716 176.600 0.064 0.000 0.882 440 E CA -0.593 55.796 56.400 -0.018 0.000 0.769 440 E CB 2.170 31.871 29.700 0.001 0.000 1.185 440 E HN 0.508 nan 8.360 nan 0.000 0.415 441 Y N -0.794 119.338 120.300 -0.279 0.000 2.609 441 Y HA 0.660 5.210 4.550 0.000 0.000 0.336 441 Y C -1.548 174.289 175.900 -0.106 0.000 1.129 441 Y CA -1.344 56.688 58.100 -0.114 0.000 1.040 441 Y CB 0.777 39.198 38.460 -0.066 0.000 1.310 441 Y HN 0.294 nan 8.280 nan 0.000 0.460 442 V N 2.395 122.415 119.914 0.177 0.000 2.630 442 V HA 0.858 4.978 4.120 0.000 0.000 0.305 442 V C -1.365 174.770 176.094 0.068 0.000 1.046 442 V CA -0.808 61.546 62.300 0.090 0.000 0.934 442 V CB 1.733 33.624 31.823 0.114 0.000 1.003 442 V HN 0.799 nan 8.190 nan 0.000 0.451 443 V N 6.374 126.235 119.914 -0.088 0.000 2.531 443 V HA 0.526 4.646 4.120 0.000 0.000 0.301 443 V C -0.856 175.162 176.094 -0.126 0.000 1.034 443 V CA -0.490 61.828 62.300 0.031 0.000 0.865 443 V CB 1.530 33.422 31.823 0.115 0.000 0.995 443 V HN 0.741 nan 8.190 nan 0.000 0.424 444 F N 3.315 123.301 119.950 0.061 0.000 2.420 444 F HA 0.616 5.143 4.527 0.000 0.000 0.342 444 F C 0.529 176.348 175.800 0.033 0.000 1.113 444 F CA -0.611 57.408 58.000 0.032 0.000 1.059 444 F CB 1.415 40.407 39.000 -0.012 0.000 1.128 444 F HN 0.259 nan 8.300 nan 0.000 0.475 445 K N 0.932 121.452 120.400 0.199 0.000 2.463 445 K HA 0.255 4.575 4.320 0.000 0.000 0.255 445 K C -0.020 176.670 176.600 0.150 0.000 0.942 445 K CA -0.674 55.702 56.287 0.148 0.000 0.814 445 K CB 1.691 34.263 32.500 0.120 0.000 1.122 445 K HN 0.674 nan 8.250 nan 0.000 0.425 446 T N -0.188 114.440 114.554 0.122 0.000 4.210 446 T HA -0.057 4.293 4.350 0.000 0.000 0.247 446 T C 0.074 174.867 174.700 0.154 0.000 0.883 446 T CA 0.184 62.349 62.100 0.108 0.000 0.927 446 T CB -0.682 68.225 68.868 0.065 0.000 1.271 446 T HN 0.502 nan 8.240 nan 0.000 0.692 447 H N 0.668 119.768 119.070 0.050 0.000 3.087 447 H HA 0.151 4.707 4.556 0.000 0.000 0.348 447 H C 0.537 175.864 175.328 -0.002 0.000 1.092 447 H CA -0.548 55.493 56.048 -0.011 0.000 1.285 447 H CB 1.301 31.020 29.762 -0.071 0.000 1.875 447 H HN 0.502 nan 8.280 nan 0.000 0.512 448 H N 3.077 122.114 119.070 -0.055 0.000 2.518 448 H HA -0.034 4.522 4.556 0.000 0.000 0.292 448 H C -0.203 175.252 175.328 0.212 0.000 1.068 448 H CA 1.348 57.440 56.048 0.074 0.000 1.275 448 H CB 0.169 29.924 29.762 -0.012 0.000 1.375 448 H HN 0.298 nan 8.280 nan 0.000 0.563 449 N N 0.054 118.970 118.700 0.360 0.000 2.751 449 N HA 0.353 5.094 4.740 0.000 0.000 0.238 449 N C -1.512 174.042 175.510 0.073 0.000 1.351 449 N CA 0.197 53.415 53.050 0.280 0.000 0.751 449 N CB 0.614 39.285 38.487 0.307 0.000 1.342 449 N HN 0.521 nan 8.380 nan 0.000 0.540 450 A N 1.886 124.745 122.820 0.066 0.000 2.376 450 A HA 0.473 4.793 4.320 0.000 0.000 0.298 450 A C -0.119 177.444 177.584 -0.034 0.000 1.271 450 A CA -0.292 51.721 52.037 -0.041 0.000 0.926 450 A CB 0.072 19.102 19.000 0.050 0.000 1.141 450 A HN 0.326 nan 8.150 nan 0.000 0.539 451 V N 3.283 123.140 119.914 -0.095 0.000 2.509 451 V HA 0.577 4.697 4.120 0.000 0.000 0.284 451 V C 0.431 176.484 176.094 -0.067 0.000 1.047 451 V CA 0.073 62.340 62.300 -0.055 0.000 0.952 451 V CB 1.363 33.144 31.823 -0.070 0.000 0.988 451 V HN 1.026 nan 8.190 nan 0.000 0.469 452 S N 2.491 118.152 115.700 -0.064 0.000 2.614 452 S HA 0.614 5.084 4.470 0.000 0.000 0.288 452 S C -0.699 173.760 174.600 -0.235 0.000 1.137 452 S CA -0.613 57.492 58.200 -0.159 0.000 0.992 452 S CB 1.748 64.930 63.200 -0.031 0.000 1.026 452 S HN 0.624 nan 8.310 nan 0.000 0.486 453 S N 2.030 117.385 115.700 -0.575 0.000 2.509 453 S HA 0.710 5.180 4.470 0.000 0.000 0.297 453 S C -0.921 173.224 174.600 -0.758 0.000 1.118 453 S CA -0.763 57.070 58.200 -0.611 0.000 1.074 453 S CB 0.306 63.116 63.200 -0.649 0.000 1.038 453 S HN 0.753 nan 8.310 nan 0.000 0.498 454 Y N 2.872 122.902 120.300 -0.449 0.000 2.360 454 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 454 Y C 1.147 176.893 175.900 -0.257 0.000 1.039 454 Y CA -1.185 56.741 58.100 -0.289 0.000 1.109 454 Y CB 0.145 38.507 38.460 -0.162 0.000 1.201 454 Y HN 0.549 nan 8.280 nan 0.000 0.458 455 I N 1.336 121.844 120.570 -0.103 0.000 2.121 455 I HA -0.409 3.761 4.170 0.000 0.000 0.243 455 I C 2.389 178.141 176.117 -0.608 0.000 1.047 455 I CA 2.328 63.446 61.300 -0.303 0.000 1.308 455 I CB -0.271 37.552 38.000 -0.296 0.000 1.015 455 I HN 0.769 nan 8.210 nan 0.000 0.410 456 K N 1.441 121.654 120.400 -0.312 0.000 2.059 456 K HA -0.300 4.020 4.320 0.000 0.000 0.212 456 K C 1.605 178.058 176.600 -0.245 0.000 1.050 456 K CA 2.433 58.616 56.287 -0.174 0.000 0.927 456 K CB -0.610 32.002 32.500 0.187 0.000 0.714 456 K HN 0.308 nan 8.250 nan 0.000 0.447 457 D N -0.892 119.142 120.400 -0.609 0.000 2.218 457 D HA -0.085 4.555 4.640 0.000 0.000 0.204 457 D C 1.580 177.681 176.300 -0.331 0.000 0.976 457 D CA 0.977 54.607 54.000 -0.616 0.000 0.853 457 D CB 0.231 40.292 40.800 -1.231 0.000 0.939 457 D HN 0.119 nan 8.370 nan 0.000 0.481 458 V N -0.154 119.568 119.914 -0.320 0.000 2.323 458 V HA -0.160 3.960 4.120 0.000 0.000 0.244 458 V C 2.006 178.147 176.094 0.078 0.000 1.041 458 V CA 1.160 63.396 62.300 -0.108 0.000 1.025 458 V CB -0.671 31.120 31.823 -0.055 0.000 0.656 458 V HN 0.312 nan 8.190 nan 0.000 0.451 459 F N 0.027 119.954 119.950 -0.040 0.000 2.346 459 F HA -0.167 4.360 4.527 0.000 0.000 0.301 459 F C 2.427 178.176 175.800 -0.084 0.000 1.070 459 F CA 0.814 58.786 58.000 -0.047 0.000 1.407 459 F CB -0.094 38.858 39.000 -0.080 0.000 1.072 459 F HN 0.118 nan 8.300 nan 0.000 0.543 460 R N -0.589 119.965 120.500 0.089 0.000 2.362 460 R HA 0.198 4.538 4.340 0.000 0.000 0.227 460 R C 1.557 177.889 176.300 0.053 0.000 0.905 460 R CA 0.458 56.573 56.100 0.024 0.000 1.067 460 R CB 0.254 30.561 30.300 0.013 0.000 1.078 460 R HN 0.068 nan 8.270 nan 0.000 0.516 461 A N 0.576 123.427 122.820 0.052 0.000 2.348 461 A HA 0.305 4.625 4.320 0.000 0.000 0.224 461 A C 0.538 178.163 177.584 0.067 0.000 1.227 461 A CA -0.038 52.029 52.037 0.049 0.000 0.885 461 A CB 0.362 19.377 19.000 0.024 0.000 0.933 461 A HN 0.038 nan 8.150 nan 0.000 0.506 462 I N 0.454 121.076 120.570 0.087 0.000 2.530 462 I HA 0.325 4.495 4.170 0.000 0.000 0.297 462 I C -2.717 173.442 176.117 0.069 0.000 1.011 462 I CA -2.652 58.700 61.300 0.086 0.000 1.107 462 I CB 2.140 40.213 38.000 0.122 0.000 1.285 462 I HN -0.103 nan 8.210 nan 0.000 0.436 463 P HA 0.107 nan 4.420 nan 0.000 0.266 463 P C 0.477 177.802 177.300 0.041 0.000 1.215 463 P CA 0.236 63.367 63.100 0.051 0.000 0.763 463 P CB 0.763 32.488 31.700 0.041 0.000 0.806 464 S N 3.450 119.176 115.700 0.043 0.000 2.406 464 S HA -0.279 4.191 4.470 0.000 0.000 0.242 464 S C 1.702 176.312 174.600 0.016 0.000 1.079 464 S CA 1.889 60.103 58.200 0.023 0.000 1.133 464 S CB -0.690 62.536 63.200 0.044 0.000 1.005 464 S HN 0.651 nan 8.310 nan 0.000 0.443 465 E N 1.125 121.338 120.200 0.021 0.000 2.219 465 E HA -0.133 4.217 4.350 0.000 0.000 0.198 465 E C 2.027 178.632 176.600 0.008 0.000 0.998 465 E CA 1.122 57.530 56.400 0.013 0.000 0.818 465 E CB -0.837 28.872 29.700 0.014 0.000 0.741 465 E HN 0.507 nan 8.360 nan 0.000 0.477 466 V N 1.338 121.259 119.914 0.012 0.000 2.535 466 V HA -0.152 3.968 4.120 0.000 0.000 0.246 466 V C 2.447 178.543 176.094 0.002 0.000 1.045 466 V CA 0.880 63.183 62.300 0.005 0.000 1.058 466 V CB -0.341 31.491 31.823 0.016 0.000 0.689 466 V HN 0.172 nan 8.190 nan 0.000 0.461 467 L N 0.099 121.341 121.223 0.031 0.000 2.083 467 L HA -0.097 4.243 4.340 0.000 0.000 0.209 467 L C 2.575 179.501 176.870 0.094 0.000 1.083 467 L CA 1.811 56.704 54.840 0.088 0.000 0.752 467 L CB -1.751 40.316 42.059 0.013 0.000 0.899 467 L HN 0.348 nan 8.230 nan 0.000 0.433 468 S N 0.631 116.349 115.700 0.031 0.000 2.353 468 S HA -0.192 4.278 4.470 0.000 0.000 0.222 468 S C 1.656 176.257 174.600 0.003 0.000 1.035 468 S CA 1.696 59.909 58.200 0.021 0.000 1.025 468 S CB -0.391 62.812 63.200 0.005 0.000 0.902 468 S HN 0.471 nan 8.310 nan 0.000 0.440 469 N N 0.878 119.565 118.700 -0.022 0.000 2.520 469 N HA 0.073 4.813 4.740 0.000 0.000 0.185 469 N C 1.464 176.916 175.510 -0.097 0.000 1.068 469 N CA 0.603 53.626 53.050 -0.045 0.000 0.911 469 N CB -0.073 38.391 38.487 -0.039 0.000 0.961 469 N HN 0.209 nan 8.380 nan 0.000 0.446 470 S N -1.048 114.558 115.700 -0.156 0.000 2.441 470 S HA 0.105 4.575 4.470 0.000 0.000 0.224 470 S C 0.238 174.513 174.600 -0.542 0.000 1.043 470 S CA 0.381 58.348 58.200 -0.389 0.000 0.948 470 S CB 0.081 62.953 63.200 -0.546 0.000 0.810 470 S HN 0.399 nan 8.310 nan 0.000 0.504 471 Y N 1.503 121.769 120.300 -0.057 0.000 2.716 471 Y HA 0.398 4.948 4.550 0.000 0.000 0.260 471 Y C 0.229 176.098 175.900 -0.052 0.000 1.141 471 Y CA -1.082 56.983 58.100 -0.058 0.000 1.168 471 Y CB -0.550 37.855 38.460 -0.091 0.000 1.189 471 Y HN 0.015 nan 8.280 nan 0.000 0.549 472 N N 1.436 120.164 118.700 0.046 0.000 2.702 472 N HA -0.215 4.525 4.740 0.000 0.000 0.255 472 N C -0.703 174.828 175.510 0.034 0.000 0.983 472 N CA 0.941 54.006 53.050 0.026 0.000 0.768 472 N CB -0.907 37.590 38.487 0.016 0.000 0.918 472 N HN 0.493 nan 8.380 nan 0.000 0.540 473 L N -0.530 120.719 121.223 0.042 0.000 2.375 473 L HA 0.554 4.894 4.340 0.000 0.000 0.268 473 L C 1.452 178.321 176.870 -0.001 0.000 1.058 473 L CA -0.846 54.002 54.840 0.013 0.000 0.803 473 L CB 1.267 43.321 42.059 -0.009 0.000 1.212 473 L HN 0.115 nan 8.230 nan 0.000 0.451 474 G N -0.128 108.667 108.800 -0.010 0.000 2.415 474 G HA2 0.129 4.089 3.960 0.000 0.000 0.269 474 G HA3 0.129 4.089 3.960 0.000 0.000 0.269 474 G C 0.358 175.252 174.900 -0.009 0.000 1.209 474 G CA -0.289 44.807 45.100 -0.006 0.000 0.835 474 G HN 0.821 nan 8.290 nan 0.000 0.534 475 Q N 1.555 121.355 119.800 -0.000 0.000 2.173 475 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 475 Q C 2.488 178.493 176.000 0.009 0.000 0.989 475 Q CA 2.195 58.001 55.803 0.006 0.000 0.872 475 Q CB -0.139 28.608 28.738 0.014 0.000 0.909 475 Q HN 0.597 nan 8.270 nan 0.000 0.420 476 S N -0.473 115.232 115.700 0.008 0.000 2.356 476 S HA -0.196 4.274 4.470 0.000 0.000 0.223 476 S C 1.840 176.441 174.600 0.002 0.000 1.032 476 S CA 1.552 59.760 58.200 0.013 0.000 1.005 476 S CB -0.111 63.096 63.200 0.010 0.000 0.867 476 S HN 0.500 nan 8.310 nan 0.000 0.449 477 Q N 0.072 119.862 119.800 -0.016 0.000 2.124 477 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 477 Q C 2.095 178.053 176.000 -0.069 0.000 0.977 477 Q CA 1.529 57.310 55.803 -0.038 0.000 0.850 477 Q CB -0.229 28.481 28.738 -0.046 0.000 0.901 477 Q HN 0.431 nan 8.270 nan 0.000 0.429 478 V N 0.819 120.689 119.914 -0.074 0.000 3.186 478 V HA -0.212 3.908 4.120 0.000 0.000 0.270 478 V C 1.827 177.853 176.094 -0.113 0.000 1.149 478 V CA 1.343 63.572 62.300 -0.119 0.000 1.160 478 V CB -0.451 31.321 31.823 -0.084 0.000 0.758 478 V HN 0.173 nan 8.190 nan 0.000 0.516 479 R N 0.664 121.141 120.500 -0.038 0.000 2.112 479 R HA -0.024 4.316 4.340 0.000 0.000 0.216 479 R C 2.444 178.749 176.300 0.008 0.000 1.080 479 R CA 1.203 57.324 56.100 0.034 0.000 0.996 479 R CB -0.462 29.911 30.300 0.123 0.000 0.902 479 R HN 0.800 nan 8.270 nan 0.000 0.449 480 Q N -0.177 119.620 119.800 -0.006 0.000 2.119 480 Q HA -0.052 4.289 4.340 0.000 0.000 0.201 480 Q C 1.455 177.437 176.000 -0.030 0.000 0.972 480 Q CA 1.351 57.156 55.803 0.002 0.000 0.847 480 Q CB -0.306 28.431 28.738 -0.000 0.000 0.903 480 Q HN 0.276 nan 8.270 nan 0.000 0.433 481 L N -0.138 121.038 121.223 -0.079 0.000 2.478 481 L HA 0.066 4.406 4.340 0.000 0.000 0.223 481 L C 2.307 179.126 176.870 -0.086 0.000 1.140 481 L CA 0.752 55.552 54.840 -0.067 0.000 0.842 481 L CB -0.001 41.964 42.059 -0.156 0.000 0.953 481 L HN 0.229 nan 8.230 nan 0.000 0.452 482 K N -1.269 118.981 120.400 -0.250 0.000 2.365 482 K HA 0.048 4.368 4.320 0.000 0.000 0.195 482 K C 0.572 176.738 176.600 -0.724 0.000 1.079 482 K CA 0.383 56.342 56.287 -0.548 0.000 0.979 482 K CB 0.642 32.612 32.500 -0.883 0.000 0.929 482 K HN 0.118 nan 8.250 nan 0.000 0.523 483 Y N -0.302 120.023 120.300 0.042 0.000 2.666 483 Y HA 0.318 4.868 4.550 0.000 0.000 0.260 483 Y C 0.027 175.944 175.900 0.029 0.000 1.089 483 Y CA -0.793 57.328 58.100 0.035 0.000 1.246 483 Y CB 0.707 39.182 38.460 0.026 0.000 1.353 483 Y HN -0.175 nan 8.280 nan 0.000 0.558 484 Q N 0.408 120.276 119.800 0.113 0.000 2.240 484 Q HA 0.604 4.944 4.340 0.000 0.000 0.260 484 Q C 0.760 176.794 176.000 0.056 0.000 1.018 484 Q CA 0.229 56.080 55.803 0.080 0.000 0.898 484 Q CB 1.768 30.540 28.738 0.056 0.000 1.301 484 Q HN 0.417 nan 8.270 nan 0.000 0.469 485 G N 1.967 110.792 108.800 0.042 0.000 2.806 485 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 485 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 485 G C -0.211 174.705 174.900 0.027 0.000 1.387 485 G CA -0.160 44.956 45.100 0.027 0.000 0.884 485 G HN 0.828 nan 8.290 nan 0.000 0.560 486 N N -0.338 118.367 118.700 0.007 0.000 2.492 486 N HA 0.246 4.986 4.740 0.000 0.000 0.260 486 N C 1.231 176.748 175.510 0.012 0.000 1.215 486 N CA 0.381 53.428 53.050 -0.005 0.000 0.923 486 N CB 1.456 39.918 38.487 -0.042 0.000 1.092 486 N HN 1.224 nan 8.380 nan 0.000 0.448 487 S N -0.039 115.678 115.700 0.028 0.000 2.535 487 S HA 0.164 4.634 4.470 0.000 0.000 0.214 487 S C 0.982 175.616 174.600 0.056 0.000 0.980 487 S CA -0.384 57.859 58.200 0.072 0.000 0.907 487 S CB -0.167 63.093 63.200 0.100 0.000 0.790 487 S HN 0.737 nan 8.310 nan 0.000 0.510 488 G N 2.452 111.213 108.800 -0.065 0.000 2.504 488 G HA2 0.485 4.445 3.960 0.000 0.000 0.288 488 G HA3 0.485 4.445 3.960 0.000 0.000 0.288 488 G C -1.316 173.271 174.900 -0.523 0.000 1.182 488 G CA -1.521 43.429 45.100 -0.249 0.000 0.894 488 G HN 0.148 nan 8.290 nan 0.000 0.521 489 P HA -0.057 nan 4.420 nan 0.000 0.215 489 P C 0.784 177.757 177.300 -0.546 0.000 1.157 489 P CA 0.655 63.139 63.100 -1.026 0.000 0.859 489 P CB 0.149 31.062 31.700 -1.313 0.000 0.786 490 L N 1.093 121.982 121.223 -0.556 0.000 2.565 490 L HA 0.084 4.424 4.340 0.000 0.000 0.275 490 L C 0.292 177.010 176.870 -0.252 0.000 1.137 490 L CA -0.081 54.520 54.840 -0.399 0.000 0.915 490 L CB -0.111 41.713 42.059 -0.392 0.000 1.232 490 L HN -0.207 nan 8.230 nan 0.000 0.473 491 V N 3.201 123.014 119.914 -0.167 0.000 2.769 491 V HA 0.448 4.568 4.120 0.000 0.000 0.312 491 V C -0.111 175.943 176.094 -0.067 0.000 1.058 491 V CA -0.849 61.390 62.300 -0.101 0.000 0.952 491 V CB 2.092 33.880 31.823 -0.059 0.000 1.019 491 V HN 0.851 nan 8.190 nan 0.000 0.445 492 N N 3.028 121.700 118.700 -0.046 0.000 2.448 492 N HA 0.446 5.186 4.740 0.000 0.000 0.279 492 N C -2.491 173.016 175.510 -0.005 0.000 1.025 492 N CA -1.125 51.913 53.050 -0.020 0.000 0.898 492 N CB 1.942 40.419 38.487 -0.017 0.000 1.303 492 N HN 0.496 nan 8.380 nan 0.000 0.495 493 P HA 0.000 nan 4.420 nan 0.000 0.216 493 P CA 0.000 63.106 63.100 0.011 0.000 0.800 493 P CB 0.000 31.710 31.700 0.017 0.000 0.726