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 2xfb_1_H DATA FIRST_RESID 1 DATA SEQUENCE YEHVTVIPNT VGVPYKTLVN RPGYSPMVLE MELLSVTLEP TLSLDYITcE DATA SEQUENCE YKTVIPSPYV KccGTAEcKD KNLPDYScKV FTGVYPFMWG GAYcFcDAEN DATA SEQUENCE TQLSEAHVEK SEScKTEFAS AYRAHTASAS AKLRVLYQGN NITVTAYANG DATA SEQUENCE DHAVTVKDAK FIVGPMSSAW TPFDNKIVVY KGDVYNMDYP PFGAGRPGQF DATA SEQUENCE GDIQSRTPES KDVYANTQLV LQRPAAGTVH VPYSQAPSGF KYWLKERGAS DATA SEQUENCE LQHTAPFGCQ IATNPVRAVN CAVGNMPISI DIPEAAFTRV VDAPSLTDMS DATA SEQUENCE cEVPAcTHSS DFGGVAIIKY AASKKGKcAV HSMTNAVTIR EAEIEVEGNS DATA SEQUENCE QLQISFSTAL ASAEFRVQVc STQVHcAAEc HPPKDHIVNY P 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.926 175.900 0.043 0.000 1.272 1 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 1 Y CB 0.000 38.343 38.460 -0.196 0.000 1.050 2 E N 5.193 125.074 120.200 -0.532 0.000 2.105 2 E HA 0.131 4.481 4.350 0.000 0.000 0.285 2 E C -1.412 174.854 176.600 -0.557 0.000 1.055 2 E CA -0.504 55.649 56.400 -0.413 0.000 0.843 2 E CB 0.445 29.976 29.700 -0.281 0.000 1.067 2 E HN 0.669 nan 8.360 nan 0.000 0.398 3 H N 3.363 122.245 119.070 -0.312 0.000 2.519 3 H HA 0.356 4.912 4.556 0.000 0.000 0.316 3 H C -1.319 173.947 175.328 -0.104 0.000 1.065 3 H CA -0.538 55.428 56.048 -0.138 0.000 1.264 3 H CB 0.780 30.586 29.762 0.073 0.000 1.413 3 H HN 0.177 nan 8.280 nan 0.000 0.465 4 V N 5.669 125.268 119.914 -0.525 0.000 2.448 4 V HA 0.428 4.548 4.120 0.000 0.000 0.295 4 V C 0.169 176.011 176.094 -0.420 0.000 1.025 4 V CA -0.484 61.602 62.300 -0.358 0.000 0.859 4 V CB 1.471 33.166 31.823 -0.214 0.000 0.988 4 V HN 0.942 nan 8.190 nan 0.000 0.431 5 T N 3.685 118.085 114.554 -0.256 0.000 2.841 5 T HA 0.757 5.107 4.350 0.000 0.000 0.296 5 T C -1.670 172.985 174.700 -0.075 0.000 1.166 5 T CA -0.334 61.678 62.100 -0.146 0.000 1.007 5 T CB 2.022 70.851 68.868 -0.065 0.000 1.253 5 T HN 0.339 nan 8.240 nan 0.000 0.511 6 V N 3.671 123.546 119.914 -0.065 0.000 2.525 6 V HA 0.607 4.727 4.120 0.000 0.000 0.299 6 V C -0.238 175.781 176.094 -0.124 0.000 1.034 6 V CA -0.813 61.442 62.300 -0.074 0.000 0.863 6 V CB 1.167 32.952 31.823 -0.064 0.000 0.999 6 V HN 0.842 nan 8.190 nan 0.000 0.423 7 I N 2.977 123.449 120.570 -0.163 0.000 2.603 7 I HA 0.801 4.971 4.170 0.000 0.000 0.300 7 I C -2.760 173.191 176.117 -0.278 0.000 1.017 7 I CA -2.799 58.284 61.300 -0.362 0.000 1.098 7 I CB 2.293 40.019 38.000 -0.457 0.000 1.279 7 I HN 0.341 nan 8.210 nan 0.000 0.437 8 P HA 0.086 nan 4.420 nan 0.000 0.271 8 P C -0.795 176.500 177.300 -0.009 0.000 1.218 8 P CA -0.163 62.873 63.100 -0.106 0.000 0.780 8 P CB 0.367 32.048 31.700 -0.032 0.000 0.901 9 N N 1.719 120.427 118.700 0.013 0.000 2.971 9 N HA 0.058 4.798 4.740 0.000 0.000 0.294 9 N C -1.084 174.481 175.510 0.093 0.000 1.210 9 N CA 0.281 53.357 53.050 0.043 0.000 1.157 9 N CB -0.856 37.630 38.487 -0.002 0.000 1.450 9 N HN 0.175 nan 8.380 nan 0.000 0.527 10 T N 1.019 115.663 114.554 0.150 0.000 2.881 10 T HA 0.282 4.632 4.350 0.000 0.000 0.291 10 T C -0.165 174.625 174.700 0.150 0.000 0.990 10 T CA -0.583 61.610 62.100 0.156 0.000 0.976 10 T CB 1.425 70.401 68.868 0.181 0.000 0.970 10 T HN -0.095 nan 8.240 nan 0.000 0.438 11 V N 2.541 122.511 119.914 0.094 0.000 2.649 11 V HA 0.568 4.688 4.120 0.000 0.000 0.292 11 V C 1.417 177.531 176.094 0.033 0.000 1.055 11 V CA 0.901 63.239 62.300 0.063 0.000 1.023 11 V CB 1.000 32.852 31.823 0.047 0.000 0.992 11 V HN 1.270 nan 8.190 nan 0.000 0.480 12 G N 3.639 112.444 108.800 0.009 0.000 2.143 12 G HA2 -0.179 3.781 3.960 0.000 0.000 0.249 12 G HA3 -0.179 3.781 3.960 0.000 0.000 0.249 12 G C -0.140 174.726 174.900 -0.058 0.000 0.981 12 G CA 0.029 45.121 45.100 -0.014 0.000 0.665 12 G HN 0.852 nan 8.290 nan 0.000 0.528 13 V N 1.497 121.332 119.914 -0.131 0.000 2.326 13 V HA 0.474 4.594 4.120 0.000 0.000 0.281 13 V C -2.044 173.705 176.094 -0.574 0.000 1.015 13 V CA -1.863 60.239 62.300 -0.330 0.000 0.823 13 V CB 1.834 33.436 31.823 -0.368 0.000 1.009 13 V HN 0.130 nan 8.190 nan 0.000 0.436 14 P HA 0.349 nan 4.420 nan 0.000 0.276 14 P C -1.312 175.810 177.300 -0.297 0.000 1.243 14 P CA -0.067 62.898 63.100 -0.224 0.000 0.768 14 P CB 0.214 31.893 31.700 -0.034 0.000 0.856 15 Y N 1.548 121.913 120.300 0.108 0.000 2.377 15 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 15 Y C 0.884 176.864 175.900 0.135 0.000 1.011 15 Y CA -0.658 57.512 58.100 0.118 0.000 1.093 15 Y CB 1.743 40.267 38.460 0.105 0.000 1.201 15 Y HN 0.052 nan 8.280 nan 0.000 0.455 16 K N 1.954 122.543 120.400 0.316 0.000 2.213 16 K HA 0.419 4.739 4.320 0.000 0.000 0.270 16 K C -0.621 176.161 176.600 0.304 0.000 1.002 16 K CA -0.435 56.019 56.287 0.277 0.000 0.868 16 K CB 2.023 34.690 32.500 0.278 0.000 1.093 16 K HN 0.664 nan 8.250 nan 0.000 0.454 17 T N 2.978 117.661 114.554 0.216 0.000 2.812 17 T HA 0.342 4.692 4.350 0.000 0.000 0.282 17 T C -1.237 173.438 174.700 -0.043 0.000 0.990 17 T CA -0.767 61.435 62.100 0.170 0.000 0.960 17 T CB 0.596 69.632 68.868 0.280 0.000 0.948 17 T HN 0.334 nan 8.240 nan 0.000 0.438 18 L N 7.187 128.306 121.223 -0.175 0.000 2.260 18 L HA 0.594 4.934 4.340 0.000 0.000 0.289 18 L C -0.741 176.040 176.870 -0.149 0.000 1.057 18 L CA -0.192 54.440 54.840 -0.348 0.000 0.811 18 L CB 0.782 42.432 42.059 -0.681 0.000 1.184 18 L HN 0.435 nan 8.230 nan 0.000 0.429 19 V N 5.265 125.044 119.914 -0.225 0.000 2.368 19 V HA 0.314 4.434 4.120 0.000 0.000 0.266 19 V C 0.011 176.115 176.094 0.016 0.000 1.045 19 V CA -0.471 61.742 62.300 -0.145 0.000 0.899 19 V CB 0.886 32.596 31.823 -0.189 0.000 1.006 19 V HN 0.827 nan 8.190 nan 0.000 0.470 20 N N 4.168 122.905 118.700 0.062 0.000 2.706 20 N HA 0.266 5.006 4.740 0.000 0.000 0.240 20 N C -0.247 175.139 175.510 -0.207 0.000 1.039 20 N CA -0.487 52.550 53.050 -0.023 0.000 0.888 20 N CB 0.646 39.143 38.487 0.017 0.000 1.128 20 N HN 0.631 nan 8.380 nan 0.000 0.512 21 R N 3.301 123.529 120.500 -0.452 0.000 2.267 21 R HA 0.347 4.687 4.340 0.000 0.000 0.319 21 R C -2.332 173.796 176.300 -0.286 0.000 1.067 21 R CA -1.646 53.938 56.100 -0.861 0.000 0.936 21 R CB 0.514 29.967 30.300 -1.411 0.000 1.006 21 R HN 0.345 nan 8.270 nan 0.000 0.452 22 P HA 0.026 nan 4.420 nan 0.000 0.263 22 P C 0.211 177.512 177.300 0.001 0.000 1.195 22 P CA 0.822 63.894 63.100 -0.048 0.000 0.762 22 P CB 0.842 32.527 31.700 -0.025 0.000 0.799 23 G N 1.391 110.148 108.800 -0.072 0.000 2.179 23 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 23 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 23 G C -0.434 174.206 174.900 -0.433 0.000 0.977 23 G CA -0.310 44.654 45.100 -0.226 0.000 0.641 23 G HN 0.475 nan 8.290 nan 0.000 0.533 24 Y N 0.301 120.523 120.300 -0.131 0.000 2.462 24 Y HA 0.687 5.237 4.550 0.000 0.000 0.346 24 Y C 0.742 176.618 175.900 -0.039 0.000 0.976 24 Y CA -0.401 57.645 58.100 -0.090 0.000 1.044 24 Y CB 2.019 40.374 38.460 -0.176 0.000 1.230 24 Y HN 0.140 nan 8.280 nan 0.000 0.455 25 S N 3.797 119.579 115.700 0.137 0.000 2.558 25 S HA 0.125 4.595 4.470 0.000 0.000 0.293 25 S C -2.426 172.230 174.600 0.094 0.000 1.292 25 S CA -0.957 57.291 58.200 0.080 0.000 1.063 25 S CB 0.115 63.349 63.200 0.056 0.000 0.831 25 S HN 0.301 nan 8.310 nan 0.000 0.499 26 P HA 0.104 nan 4.420 nan 0.000 0.267 26 P C -0.610 176.692 177.300 0.004 0.000 1.200 26 P CA 0.146 63.259 63.100 0.022 0.000 0.772 26 P CB 0.343 32.042 31.700 -0.003 0.000 0.855 27 M N 2.884 122.471 119.600 -0.022 0.000 2.253 27 M HA 0.355 4.835 4.480 0.000 0.000 0.314 27 M C -1.599 174.637 176.300 -0.107 0.000 1.019 27 M CA -0.896 54.358 55.300 -0.077 0.000 0.932 27 M CB 1.498 34.021 32.600 -0.128 0.000 1.606 27 M HN -0.063 nan 8.290 nan 0.000 0.430 28 V N 6.539 126.406 119.914 -0.080 0.000 2.370 28 V HA 0.450 4.570 4.120 0.000 0.000 0.279 28 V C -0.398 175.684 176.094 -0.019 0.000 1.029 28 V CA -0.545 61.726 62.300 -0.049 0.000 0.870 28 V CB 1.398 33.238 31.823 0.028 0.000 0.984 28 V HN 0.781 nan 8.190 nan 0.000 0.451 29 L N 4.477 125.700 121.223 0.000 0.000 2.313 29 L HA 0.572 4.912 4.340 0.000 0.000 0.283 29 L C 0.127 177.062 176.870 0.109 0.000 1.013 29 L CA -0.329 54.547 54.840 0.061 0.000 0.816 29 L CB 1.934 44.038 42.059 0.075 0.000 1.236 29 L HN 0.641 nan 8.230 nan 0.000 0.419 30 E N 4.362 124.629 120.200 0.112 0.000 2.174 30 E HA 0.495 4.845 4.350 0.000 0.000 0.282 30 E C -1.206 175.476 176.600 0.137 0.000 0.992 30 E CA -0.516 55.957 56.400 0.122 0.000 0.803 30 E CB 1.084 30.833 29.700 0.082 0.000 1.090 30 E HN 0.505 nan 8.360 nan 0.000 0.396 31 M N 3.642 123.345 119.600 0.172 0.000 2.393 31 M HA 0.350 4.830 4.480 0.000 0.000 0.316 31 M C -0.757 175.646 176.300 0.172 0.000 1.087 31 M CA -0.562 54.845 55.300 0.178 0.000 0.937 31 M CB 2.244 34.977 32.600 0.222 0.000 1.668 31 M HN 0.428 nan 8.290 nan 0.000 0.438 32 E N 3.380 123.645 120.200 0.109 0.000 2.278 32 E HA 0.383 4.733 4.350 0.000 0.000 0.272 32 E C -1.096 175.544 176.600 0.067 0.000 0.890 32 E CA -0.633 55.808 56.400 0.069 0.000 0.770 32 E CB 2.054 31.760 29.700 0.010 0.000 1.212 32 E HN 0.725 nan 8.360 nan 0.000 0.415 33 L N 4.794 126.074 121.223 0.095 0.000 2.903 33 L HA -0.235 4.105 4.340 0.000 0.000 0.325 33 L C 1.106 177.990 176.870 0.024 0.000 1.225 33 L CA 0.470 55.352 54.840 0.071 0.000 0.851 33 L CB 0.339 42.443 42.059 0.075 0.000 1.136 33 L HN 0.766 nan 8.230 nan 0.000 0.534 34 L N 2.309 123.534 121.223 0.003 0.000 2.286 34 L HA 0.049 4.389 4.340 0.000 0.000 0.203 34 L C 0.840 177.695 176.870 -0.025 0.000 1.068 34 L CA 1.591 56.414 54.840 -0.028 0.000 0.811 34 L CB 0.386 42.407 42.059 -0.064 0.000 0.989 34 L HN 0.991 nan 8.230 nan 0.000 0.467 35 S N -1.405 114.285 115.700 -0.015 0.000 4.685 35 S HA -0.032 4.438 4.470 0.000 0.000 0.042 35 S C -0.531 174.057 174.600 -0.020 0.000 0.860 35 S CA -0.603 57.590 58.200 -0.013 0.000 0.891 35 S CB -1.839 61.347 63.200 -0.023 0.000 0.380 35 S HN -0.144 nan 8.310 nan 0.000 0.801 36 V N 2.055 121.967 119.914 -0.003 0.000 3.332 36 V HA 0.533 4.653 4.120 0.000 0.000 0.305 36 V C 1.055 177.151 176.094 0.002 0.000 1.114 36 V CA 0.701 63.000 62.300 -0.002 0.000 1.194 36 V CB 1.130 32.966 31.823 0.022 0.000 1.027 36 V HN 0.912 nan 8.190 nan 0.000 0.492 37 T N 3.466 118.024 114.554 0.007 0.000 3.032 37 T HA 0.533 4.883 4.350 0.000 0.000 0.312 37 T C -0.814 173.925 174.700 0.064 0.000 1.078 37 T CA -0.430 61.684 62.100 0.024 0.000 1.028 37 T CB 1.052 69.913 68.868 -0.012 0.000 1.091 37 T HN 0.416 nan 8.240 nan 0.000 0.457 38 L N 2.788 124.060 121.223 0.081 0.000 2.337 38 L HA 0.472 4.812 4.340 0.000 0.000 0.269 38 L C 0.319 177.244 176.870 0.090 0.000 1.018 38 L CA -0.493 54.404 54.840 0.095 0.000 0.876 38 L CB 1.046 43.163 42.059 0.095 0.000 1.236 38 L HN 0.600 nan 8.230 nan 0.000 0.436 39 E N 5.944 126.169 120.200 0.041 0.000 2.035 39 E HA 0.312 4.662 4.350 0.000 0.000 0.271 39 E C -2.341 174.202 176.600 -0.095 0.000 0.953 39 E CA -1.840 54.537 56.400 -0.039 0.000 0.777 39 E CB 1.294 30.982 29.700 -0.020 0.000 1.104 39 E HN 0.218 nan 8.360 nan 0.000 0.408 40 P HA 0.078 nan 4.420 nan 0.000 0.277 40 P C -0.665 176.473 177.300 -0.270 0.000 1.240 40 P CA -0.436 62.532 63.100 -0.220 0.000 0.798 40 P CB 0.974 32.496 31.700 -0.297 0.000 0.979 41 T N 3.060 117.441 114.554 -0.288 0.000 2.779 41 T HA 0.298 4.648 4.350 0.000 0.000 0.296 41 T C 0.359 174.769 174.700 -0.484 0.000 0.938 41 T CA -0.045 61.858 62.100 -0.327 0.000 1.119 41 T CB -0.321 68.402 68.868 -0.242 0.000 0.891 41 T HN 0.179 nan 8.240 nan 0.000 0.526 42 L N 2.642 123.668 121.223 -0.329 0.000 2.322 42 L HA 0.622 4.963 4.340 0.000 0.000 0.279 42 L C 0.507 177.355 176.870 -0.036 0.000 1.036 42 L CA -0.717 53.967 54.840 -0.260 0.000 0.807 42 L CB 1.744 43.512 42.059 -0.484 0.000 1.226 42 L HN 0.522 nan 8.230 nan 0.000 0.433 43 S N 3.107 118.889 115.700 0.136 0.000 2.774 43 S HA 0.380 4.850 4.470 0.000 0.000 0.297 43 S C -0.794 173.960 174.600 0.257 0.000 1.143 43 S CA -0.633 57.691 58.200 0.207 0.000 1.090 43 S CB 0.839 64.180 63.200 0.235 0.000 1.019 43 S HN 0.449 nan 8.310 nan 0.000 0.482 44 L N 5.028 126.384 121.223 0.221 0.000 2.500 44 L HA 0.317 4.657 4.340 0.000 0.000 0.272 44 L C 0.770 177.617 176.870 -0.040 0.000 1.149 44 L CA 0.824 55.647 54.840 -0.029 0.000 0.897 44 L CB 0.473 42.486 42.059 -0.076 0.000 1.178 44 L HN 0.642 nan 8.230 nan 0.000 0.473 45 D N 3.457 123.796 120.400 -0.102 0.000 2.202 45 D HA 0.062 4.702 4.640 0.000 0.000 0.214 45 D C -0.584 175.781 176.300 0.109 0.000 0.967 45 D CA 1.748 55.770 54.000 0.037 0.000 0.871 45 D CB 0.194 41.078 40.800 0.140 0.000 1.020 45 D HN 0.611 nan 8.370 nan 0.000 0.474 46 Y N -1.444 118.808 120.300 -0.081 0.000 2.779 46 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 46 Y C -1.538 174.289 175.900 -0.123 0.000 1.252 46 Y CA -1.873 56.214 58.100 -0.023 0.000 1.072 46 Y CB 0.429 39.023 38.460 0.223 0.000 1.343 46 Y HN -0.167 nan 8.280 nan 0.000 0.450 47 I N -0.442 120.219 120.570 0.152 0.000 2.693 47 I HA 0.926 5.096 4.170 0.000 0.000 0.303 47 I C -0.518 175.678 176.117 0.131 0.000 1.025 47 I CA -0.678 60.661 61.300 0.064 0.000 1.086 47 I CB 2.239 40.266 38.000 0.044 0.000 1.268 47 I HN 0.818 nan 8.210 nan 0.000 0.440 48 T N 3.567 118.107 114.554 -0.023 0.000 2.906 48 T HA 0.843 5.193 4.350 0.000 0.000 0.295 48 T C -0.767 173.699 174.700 -0.390 0.000 1.061 48 T CA -0.187 61.802 62.100 -0.185 0.000 1.000 48 T CB 0.972 69.615 68.868 -0.376 0.000 1.103 48 T HN 1.161 nan 8.240 nan 0.000 0.486 49 c N 1.411 119.726 118.600 -0.475 0.000 3.266 49 c HA 0.705 5.275 4.570 0.000 0.000 0.369 49 c C -0.362 173.543 174.090 -0.309 0.000 1.580 49 c CA -1.099 54.723 56.329 -0.846 0.000 1.165 49 c CB 0.661 42.914 42.510 -0.428 0.000 1.835 49 c HN 0.950 nan 8.230 nan 0.000 0.433 50 E N 0.608 120.739 120.200 -0.115 0.000 2.360 50 E HA 0.420 4.770 4.350 0.000 0.000 0.269 50 E C -0.786 175.806 176.600 -0.013 0.000 1.022 50 E CA -0.097 56.325 56.400 0.036 0.000 0.887 50 E CB 0.509 30.255 29.700 0.076 0.000 0.990 50 E HN 0.594 nan 8.360 nan 0.000 0.426 51 Y N 2.574 122.890 120.300 0.028 0.000 2.326 51 Y HA 0.477 5.027 4.550 0.000 0.000 0.324 51 Y C -0.109 175.791 175.900 0.000 0.000 1.291 51 Y CA -0.893 57.202 58.100 -0.009 0.000 1.348 51 Y CB 0.618 39.062 38.460 -0.028 0.000 1.294 51 Y HN 0.323 nan 8.280 nan 0.000 0.525 52 K N -0.478 120.079 120.400 0.262 0.000 2.349 52 K HA 0.644 4.964 4.320 0.000 0.000 0.243 52 K C -1.476 175.221 176.600 0.162 0.000 1.058 52 K CA -0.942 55.438 56.287 0.155 0.000 0.871 52 K CB 2.113 34.646 32.500 0.055 0.000 1.337 52 K HN 0.870 nan 8.250 nan 0.000 0.469 53 T N 1.228 115.760 114.554 -0.036 0.000 2.930 53 T HA 0.246 4.596 4.350 0.000 0.000 0.313 53 T C -1.057 173.498 174.700 -0.242 0.000 1.019 53 T CA -0.593 61.397 62.100 -0.183 0.000 1.004 53 T CB 1.106 69.825 68.868 -0.248 0.000 0.987 53 T HN 0.241 nan 8.240 nan 0.000 0.456 54 V N 5.498 125.193 119.914 -0.365 0.000 2.405 54 V HA 0.353 4.473 4.120 0.000 0.000 0.264 54 V C 0.016 175.935 176.094 -0.293 0.000 1.048 54 V CA -0.236 61.843 62.300 -0.367 0.000 0.966 54 V CB -0.136 31.351 31.823 -0.560 0.000 1.015 54 V HN 0.764 nan 8.190 nan 0.000 0.477 55 I N 8.223 128.690 120.570 -0.172 0.000 2.420 55 I HA 0.398 4.568 4.170 0.000 0.000 0.282 55 I C -1.666 174.428 176.117 -0.039 0.000 1.019 55 I CA -1.457 59.773 61.300 -0.116 0.000 1.130 55 I CB 1.656 39.569 38.000 -0.146 0.000 1.262 55 I HN 0.498 nan 8.210 nan 0.000 0.454 56 P HA 0.280 nan 4.420 nan 0.000 0.279 56 P C -0.265 177.055 177.300 0.034 0.000 1.282 56 P CA -0.514 62.602 63.100 0.027 0.000 0.788 56 P CB 0.537 32.269 31.700 0.053 0.000 1.139 57 S N 1.566 117.291 115.700 0.042 0.000 2.537 57 S HA 0.164 4.634 4.470 0.000 0.000 0.286 57 S C -1.823 172.820 174.600 0.071 0.000 1.299 57 S CA -0.467 57.761 58.200 0.046 0.000 1.067 57 S CB -0.743 62.482 63.200 0.043 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.042 nan 4.420 nan 0.000 0.271 58 P C -0.951 176.440 177.300 0.150 0.000 1.216 58 P CA -0.354 62.806 63.100 0.100 0.000 0.776 58 P CB 0.299 32.044 31.700 0.074 0.000 0.881 59 Y N 3.644 123.975 120.300 0.052 0.000 2.613 59 Y HA 0.217 4.767 4.550 0.000 0.000 0.354 59 Y C -0.423 175.529 175.900 0.086 0.000 1.063 59 Y CA -0.719 57.420 58.100 0.065 0.000 1.384 59 Y CB -0.129 38.367 38.460 0.060 0.000 1.199 59 Y HN 0.023 nan 8.280 nan 0.000 0.517 60 V N 7.853 127.678 119.914 -0.149 0.000 2.339 60 V HA 0.129 4.249 4.120 0.000 0.000 0.261 60 V C 0.204 176.112 176.094 -0.310 0.000 1.058 60 V CA -0.699 61.520 62.300 -0.136 0.000 0.897 60 V CB 0.291 32.136 31.823 0.038 0.000 1.052 60 V HN 0.570 nan 8.190 nan 0.000 0.480 61 K N 4.530 124.620 120.400 -0.517 0.000 2.250 61 K HA 0.289 4.609 4.320 0.000 0.000 0.285 61 K C -0.431 176.075 176.600 -0.156 0.000 1.097 61 K CA -0.492 55.523 56.287 -0.454 0.000 0.913 61 K CB 0.178 32.411 32.500 -0.444 0.000 1.179 61 K HN 0.721 nan 8.250 nan 0.000 0.462 62 c N 3.178 121.715 118.600 -0.104 0.000 2.585 62 c HA 0.092 4.662 4.570 0.000 0.000 0.406 62 c C 1.111 175.191 174.090 -0.016 0.000 1.312 62 c CA -0.693 55.597 56.329 -0.064 0.000 1.924 62 c CB -0.911 41.520 42.510 -0.132 0.000 2.578 62 c HN 1.077 nan 8.230 nan 0.000 0.580 63 c N 2.782 121.393 118.600 0.017 0.000 4.397 63 c HA -0.024 4.546 4.570 0.000 0.000 0.291 63 c C 0.949 175.058 174.090 0.031 0.000 1.408 63 c CA 0.846 57.202 56.329 0.046 0.000 1.971 63 c CB -2.715 39.856 42.510 0.101 0.000 1.258 63 c HN 1.338 nan 8.230 nan 0.000 0.795 64 G N -1.427 107.381 108.800 0.013 0.000 2.649 64 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 64 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 64 G C -1.103 173.804 174.900 0.011 0.000 1.426 64 G CA 0.183 45.294 45.100 0.019 0.000 0.794 64 G HN 0.222 nan 8.290 nan 0.000 0.483 65 T N 0.920 115.490 114.554 0.028 0.000 2.756 65 T HA 0.655 5.005 4.350 0.000 0.000 0.290 65 T C 0.512 175.247 174.700 0.060 0.000 0.985 65 T CA 0.120 62.238 62.100 0.030 0.000 0.955 65 T CB 1.262 70.146 68.868 0.026 0.000 0.930 65 T HN 0.979 nan 8.240 nan 0.000 0.451 66 A N 3.575 126.435 122.820 0.067 0.000 2.351 66 A HA 0.568 4.888 4.320 0.000 0.000 0.257 66 A C 0.097 177.744 177.584 0.106 0.000 1.087 66 A CA -0.565 51.568 52.037 0.161 0.000 0.798 66 A CB 0.375 19.491 19.000 0.193 0.000 1.033 66 A HN 0.828 nan 8.150 nan 0.000 0.488 67 E N 0.273 120.541 120.200 0.115 0.000 2.199 67 E HA 0.349 4.699 4.350 0.000 0.000 0.265 67 E C -1.387 175.247 176.600 0.056 0.000 0.882 67 E CA -0.553 55.883 56.400 0.061 0.000 0.759 67 E CB 1.705 31.432 29.700 0.045 0.000 1.148 67 E HN 0.644 nan 8.360 nan 0.000 0.412 68 c N 3.543 122.166 118.600 0.037 0.000 2.527 68 c HA 0.260 4.830 4.570 0.000 0.000 0.396 68 c C 0.088 174.212 174.090 0.058 0.000 1.289 68 c CA -0.411 55.951 56.329 0.054 0.000 2.047 68 c CB -0.689 41.836 42.510 0.024 0.000 2.568 68 c HN 0.659 nan 8.230 nan 0.000 0.573 69 K N 2.468 122.917 120.400 0.080 0.000 2.316 69 K HA 0.406 4.726 4.320 0.000 0.000 0.251 69 K C -1.136 175.487 176.600 0.038 0.000 0.934 69 K CA -0.566 55.742 56.287 0.035 0.000 0.802 69 K CB 1.259 33.753 32.500 -0.010 0.000 1.171 69 K HN 0.463 nan 8.250 nan 0.000 0.426 70 D N 2.985 123.384 120.400 -0.003 0.000 2.363 70 D HA 0.062 4.702 4.640 0.000 0.000 0.263 70 D C -0.751 175.424 176.300 -0.209 0.000 1.258 70 D CA 0.431 54.409 54.000 -0.037 0.000 0.907 70 D CB 0.812 41.604 40.800 -0.013 0.000 1.107 70 D HN 0.309 nan 8.370 nan 0.000 0.495 71 K N 2.129 122.216 120.400 -0.522 0.000 2.235 71 K HA 0.165 4.485 4.320 0.000 0.000 0.266 71 K C 0.042 176.357 176.600 -0.476 0.000 0.980 71 K CA -0.799 55.082 56.287 -0.676 0.000 0.849 71 K CB 1.190 32.973 32.500 -1.195 0.000 1.098 71 K HN 0.085 nan 8.250 nan 0.000 0.445 72 N N 4.228 122.762 118.700 -0.277 0.000 2.971 72 N HA 0.109 4.849 4.740 0.000 0.000 0.294 72 N C -1.386 174.025 175.510 -0.165 0.000 1.210 72 N CA 0.173 53.127 53.050 -0.161 0.000 1.157 72 N CB -0.238 38.186 38.487 -0.104 0.000 1.450 72 N HN 0.405 nan 8.380 nan 0.000 0.527 73 L N 1.942 123.069 121.223 -0.159 0.000 2.388 73 L HA 0.603 4.943 4.340 0.000 0.000 0.264 73 L C -2.184 174.689 176.870 0.005 0.000 0.998 73 L CA -2.349 52.413 54.840 -0.130 0.000 0.817 73 L CB 2.308 44.199 42.059 -0.280 0.000 1.338 73 L HN 0.220 nan 8.230 nan 0.000 0.414 74 P HA 0.099 nan 4.420 nan 0.000 0.271 74 P C -0.647 176.655 177.300 0.003 0.000 1.220 74 P CA 0.118 63.206 63.100 -0.020 0.000 0.768 74 P CB 0.370 32.033 31.700 -0.061 0.000 0.848 75 D N 0.367 120.735 120.400 -0.054 0.000 2.751 75 D HA -0.250 4.390 4.640 0.000 0.000 0.233 75 D C -0.417 175.887 176.300 0.006 0.000 1.149 75 D CA 0.722 54.684 54.000 -0.063 0.000 0.682 75 D CB -1.580 39.133 40.800 -0.145 0.000 1.068 75 D HN 0.437 nan 8.370 nan 0.000 0.429 76 Y N 0.857 121.137 120.300 -0.034 0.000 2.650 76 Y HA 0.202 4.752 4.550 0.000 0.000 0.331 76 Y C 0.169 176.055 175.900 -0.023 0.000 1.165 76 Y CA 0.302 58.395 58.100 -0.011 0.000 1.473 76 Y CB 0.514 38.958 38.460 -0.027 0.000 1.224 76 Y HN -0.127 nan 8.280 nan 0.000 0.533 77 S N 5.611 120.901 115.700 -0.683 0.000 2.532 77 S HA 0.562 5.032 4.470 0.000 0.000 0.299 77 S C -1.411 172.781 174.600 -0.680 0.000 1.105 77 S CA -0.741 57.157 58.200 -0.504 0.000 1.018 77 S CB 1.316 64.360 63.200 -0.260 0.000 1.021 77 S HN 0.767 nan 8.310 nan 0.000 0.483 78 c N 3.606 121.941 118.600 -0.442 0.000 2.608 78 c HA 0.774 5.344 4.570 0.000 0.000 0.325 78 c C -1.147 172.824 174.090 -0.199 0.000 1.147 78 c CA -0.483 55.674 56.329 -0.287 0.000 1.359 78 c CB 0.722 43.138 42.510 -0.156 0.000 1.912 78 c HN 1.015 nan 8.230 nan 0.000 0.466 79 K N 4.194 124.451 120.400 -0.240 0.000 2.535 79 K HA 0.658 4.979 4.320 0.000 0.000 0.251 79 K C -1.611 174.620 176.600 -0.615 0.000 0.942 79 K CA -0.473 55.545 56.287 -0.449 0.000 0.798 79 K CB 2.051 34.207 32.500 -0.573 0.000 1.267 79 K HN 0.506 nan 8.250 nan 0.000 0.434 80 V N 5.069 124.665 119.914 -0.530 0.000 2.350 80 V HA 0.423 4.543 4.120 0.000 0.000 0.276 80 V C -0.861 174.959 176.094 -0.455 0.000 1.028 80 V CA -0.566 61.517 62.300 -0.361 0.000 0.860 80 V CB 0.424 32.167 31.823 -0.133 0.000 0.990 80 V HN 0.530 nan 8.190 nan 0.000 0.453 81 F N 3.139 123.095 119.950 0.010 0.000 2.404 81 F HA 0.515 5.042 4.527 0.000 0.000 0.354 81 F C 1.032 176.839 175.800 0.012 0.000 1.122 81 F CA -0.635 57.371 58.000 0.010 0.000 1.080 81 F CB 1.440 40.446 39.000 0.009 0.000 1.131 81 F HN 0.528 nan 8.300 nan 0.000 0.471 82 T N -1.156 113.496 114.554 0.163 0.000 2.918 82 T HA 0.547 4.897 4.350 0.000 0.000 0.283 82 T C 0.932 175.694 174.700 0.104 0.000 1.001 82 T CA -0.215 61.945 62.100 0.100 0.000 1.041 82 T CB 1.448 70.352 68.868 0.061 0.000 1.028 82 T HN 1.237 nan 8.240 nan 0.000 0.511 83 G N 0.302 109.148 108.800 0.076 0.000 2.198 83 G HA2 -0.157 3.803 3.960 0.000 0.000 0.257 83 G HA3 -0.157 3.803 3.960 0.000 0.000 0.257 83 G C 0.083 175.038 174.900 0.090 0.000 1.042 83 G CA 0.020 45.161 45.100 0.068 0.000 0.791 83 G HN 1.831 nan 8.290 nan 0.000 0.502 84 V N -2.868 117.109 119.914 0.105 0.000 2.686 84 V HA 0.778 4.898 4.120 0.000 0.000 0.295 84 V C 0.046 176.236 176.094 0.160 0.000 1.057 84 V CA -1.131 61.240 62.300 0.117 0.000 1.012 84 V CB 1.741 33.624 31.823 0.100 0.000 1.006 84 V HN 0.744 nan 8.190 nan 0.000 0.477 85 Y N 5.696 125.991 120.300 -0.008 0.000 2.513 85 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 85 Y C -2.660 173.168 175.900 -0.120 0.000 1.075 85 Y CA -2.289 55.759 58.100 -0.085 0.000 1.190 85 Y CB 1.339 39.746 38.460 -0.087 0.000 1.111 85 Y HN 0.692 nan 8.280 nan 0.000 0.644 86 P HA 0.284 nan 4.420 nan 0.000 0.277 86 P C -1.034 176.082 177.300 -0.308 0.000 1.240 86 P CA 0.177 63.208 63.100 -0.115 0.000 0.798 86 P CB 1.361 33.041 31.700 -0.033 0.000 0.979 87 F N 0.644 120.561 119.950 -0.056 0.000 2.522 87 F HA 0.526 5.053 4.527 0.000 0.000 0.324 87 F C 0.951 176.746 175.800 -0.009 0.000 1.077 87 F CA -0.711 57.262 58.000 -0.045 0.000 0.944 87 F CB 1.856 40.842 39.000 -0.025 0.000 1.175 87 F HN 0.099 nan 8.300 nan 0.000 0.468 88 M N 0.781 120.505 119.600 0.207 0.000 2.861 88 M HA 0.185 4.665 4.480 0.000 0.000 0.294 88 M C 0.446 176.865 176.300 0.198 0.000 1.185 88 M CA -0.727 54.682 55.300 0.182 0.000 0.809 88 M CB 1.582 34.288 32.600 0.177 0.000 1.722 88 M HN 0.863 nan 8.290 nan 0.000 0.496 89 W N 0.804 122.147 121.300 0.072 0.000 2.318 89 W HA -0.079 4.581 4.660 0.000 0.000 0.313 89 W C 1.237 177.798 176.519 0.070 0.000 1.221 89 W CA 2.016 59.395 57.345 0.056 0.000 1.266 89 W CB -0.566 28.915 29.460 0.036 0.000 1.150 89 W HN 0.584 nan 8.180 nan 0.000 0.496 90 G N -0.045 108.254 108.800 -0.835 0.000 3.383 90 G HA2 0.437 4.397 3.960 0.000 0.000 0.251 90 G HA3 0.437 4.397 3.960 0.000 0.000 0.251 90 G C 0.407 175.075 174.900 -0.386 0.000 1.203 90 G CA 0.220 44.683 45.100 -1.061 0.000 0.852 90 G HN 0.881 nan 8.290 nan 0.000 0.531 91 G N -1.043 107.679 108.800 -0.130 0.000 2.352 91 G HA2 0.431 4.391 3.960 0.000 0.000 0.324 91 G HA3 0.431 4.391 3.960 0.000 0.000 0.324 91 G C 0.001 174.969 174.900 0.113 0.000 1.249 91 G CA -0.311 44.845 45.100 0.093 0.000 1.053 91 G HN 1.226 nan 8.290 nan 0.000 0.492 92 A N -0.901 121.855 122.820 -0.107 0.000 2.520 92 A HA 0.506 4.826 4.320 0.000 0.000 0.245 92 A C 0.754 178.152 177.584 -0.310 0.000 1.072 92 A CA 1.126 52.793 52.037 -0.616 0.000 0.761 92 A CB 0.226 18.691 19.000 -0.893 0.000 1.004 92 A HN 1.849 nan 8.150 nan 0.000 0.499 93 Y N 1.933 121.985 120.300 -0.413 0.000 2.314 93 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 93 Y C 0.848 176.628 175.900 -0.200 0.000 1.129 93 Y CA 0.477 58.442 58.100 -0.224 0.000 1.201 93 Y CB -0.008 38.352 38.460 -0.166 0.000 0.999 93 Y HN 0.574 nan 8.280 nan 0.000 0.541 94 c N 0.691 119.073 118.600 -0.364 0.000 2.358 94 c HA 0.184 4.754 4.570 0.000 0.000 0.342 94 c C 1.538 175.536 174.090 -0.153 0.000 1.234 94 c CA -1.123 55.035 56.329 -0.285 0.000 1.969 94 c CB 0.034 42.428 42.510 -0.194 0.000 2.346 94 c HN 0.584 nan 8.230 nan 0.000 0.525 95 F N 1.579 121.427 119.950 -0.170 0.000 2.206 95 F HA 0.076 4.603 4.527 0.000 0.000 0.298 95 F C 1.315 177.110 175.800 -0.008 0.000 1.090 95 F CA 0.592 58.540 58.000 -0.086 0.000 1.323 95 F CB -0.169 38.781 39.000 -0.082 0.000 1.028 95 F HN 0.484 nan 8.300 nan 0.000 0.492 96 c N 2.747 121.249 118.600 -0.163 0.000 2.536 96 c HA 0.097 4.667 4.570 0.000 0.000 0.396 96 c C 1.625 175.717 174.090 0.002 0.000 1.279 96 c CA -0.783 55.428 56.329 -0.197 0.000 2.148 96 c CB 0.574 43.058 42.510 -0.044 0.000 2.584 96 c HN 0.481 nan 8.230 nan 0.000 0.579 97 D N 0.879 121.231 120.400 -0.079 0.000 2.120 97 D HA 0.057 4.697 4.640 0.000 0.000 0.202 97 D C 0.927 177.181 176.300 -0.077 0.000 0.972 97 D CA 1.272 55.191 54.000 -0.136 0.000 0.837 97 D CB 0.047 40.703 40.800 -0.241 0.000 0.989 97 D HN 0.706 nan 8.370 nan 0.000 0.469 98 A N -0.276 122.512 122.820 -0.054 0.000 2.344 98 A HA 0.494 4.814 4.320 0.000 0.000 0.307 98 A C -0.009 177.579 177.584 0.007 0.000 1.151 98 A CA -0.351 51.674 52.037 -0.019 0.000 0.842 98 A CB 1.141 20.119 19.000 -0.038 0.000 1.350 98 A HN 0.115 nan 8.150 nan 0.000 0.459 99 E N -0.758 119.451 120.200 0.016 0.000 2.868 99 E HA -0.147 4.203 4.350 0.000 0.000 0.278 99 E C -0.681 175.934 176.600 0.025 0.000 1.009 99 E CA 0.592 57.005 56.400 0.020 0.000 0.856 99 E CB -1.373 28.336 29.700 0.015 0.000 1.428 99 E HN 0.597 nan 8.360 nan 0.000 0.423 100 N N 1.082 119.804 118.700 0.037 0.000 2.399 100 N HA 0.306 5.046 4.740 0.000 0.000 0.295 100 N C -0.156 175.373 175.510 0.032 0.000 1.048 100 N CA 0.005 53.072 53.050 0.028 0.000 0.886 100 N CB 1.742 40.253 38.487 0.040 0.000 1.185 100 N HN 0.139 nan 8.380 nan 0.000 0.487 101 T N -1.716 112.840 114.554 0.003 0.000 2.887 101 T HA 0.390 4.740 4.350 0.000 0.000 0.288 101 T C -0.506 174.195 174.700 0.002 0.000 1.021 101 T CA -0.910 61.201 62.100 0.019 0.000 1.000 101 T CB 2.316 71.187 68.868 0.006 0.000 1.034 101 T HN 0.367 nan 8.240 nan 0.000 0.467 102 Q N 2.011 121.860 119.800 0.083 0.000 2.333 102 Q HA 0.517 4.857 4.340 0.000 0.000 0.268 102 Q C -1.513 174.571 176.000 0.139 0.000 1.007 102 Q CA -0.897 54.970 55.803 0.107 0.000 0.810 102 Q CB 1.621 30.460 28.738 0.167 0.000 1.264 102 Q HN 0.803 nan 8.270 nan 0.000 0.452 103 L N 3.352 124.639 121.223 0.106 0.000 2.255 103 L HA 0.398 4.738 4.340 0.000 0.000 0.289 103 L C -0.893 176.056 176.870 0.131 0.000 1.046 103 L CA 0.008 54.914 54.840 0.110 0.000 0.816 103 L CB 1.257 43.442 42.059 0.209 0.000 1.197 103 L HN 0.527 nan 8.230 nan 0.000 0.427 104 S N 4.432 120.199 115.700 0.112 0.000 2.475 104 S HA 0.380 4.850 4.470 0.000 0.000 0.281 104 S C -0.532 174.078 174.600 0.017 0.000 1.198 104 S CA -0.438 57.837 58.200 0.126 0.000 1.063 104 S CB 1.042 64.417 63.200 0.292 0.000 0.972 104 S HN 0.674 nan 8.310 nan 0.000 0.486 105 E N 1.396 121.597 120.200 0.002 0.000 2.272 105 E HA 0.715 5.065 4.350 0.000 0.000 0.269 105 E C -1.322 175.227 176.600 -0.085 0.000 0.877 105 E CA -0.673 55.693 56.400 -0.057 0.000 0.755 105 E CB 1.557 31.292 29.700 0.059 0.000 1.192 105 E HN 0.697 nan 8.360 nan 0.000 0.422 106 A N 3.623 126.335 122.820 -0.180 0.000 2.589 106 A HA 0.579 4.899 4.320 0.000 0.000 0.296 106 A C -1.666 175.865 177.584 -0.088 0.000 1.062 106 A CA -0.737 51.201 52.037 -0.165 0.000 0.686 106 A CB 1.379 20.223 19.000 -0.259 0.000 1.282 106 A HN 0.762 nan 8.150 nan 0.000 0.404 107 H N -0.681 118.336 119.070 -0.089 0.000 3.008 107 H HA 0.801 5.357 4.556 0.000 0.000 0.354 107 H C -1.989 173.295 175.328 -0.073 0.000 1.252 107 H CA -0.883 55.149 56.048 -0.027 0.000 1.117 107 H CB 1.133 30.966 29.762 0.119 0.000 1.857 107 H HN 0.562 nan 8.280 nan 0.000 0.547 108 V N 1.293 121.209 119.914 0.004 0.000 2.769 108 V HA 0.400 4.520 4.120 0.000 0.000 0.312 108 V C -0.006 176.111 176.094 0.038 0.000 1.058 108 V CA -0.469 61.781 62.300 -0.084 0.000 0.952 108 V CB 1.632 33.350 31.823 -0.174 0.000 1.019 108 V HN 0.972 nan 8.190 nan 0.000 0.445 109 E N 1.774 121.976 120.200 0.003 0.000 2.447 109 E HA 0.488 4.838 4.350 0.000 0.000 0.279 109 E C -1.446 175.181 176.600 0.044 0.000 1.053 109 E CA -1.198 55.225 56.400 0.039 0.000 0.840 109 E CB 1.614 31.349 29.700 0.058 0.000 1.409 109 E HN 0.372 nan 8.360 nan 0.000 0.461 110 K N 0.924 121.343 120.400 0.031 0.000 2.401 110 K HA 0.133 4.453 4.320 0.000 0.000 0.278 110 K C 0.082 176.693 176.600 0.018 0.000 1.018 110 K CA 0.028 56.326 56.287 0.018 0.000 0.981 110 K CB 1.207 33.701 32.500 -0.010 0.000 0.933 110 K HN 0.448 nan 8.250 nan 0.000 0.477 111 S N 1.642 117.352 115.700 0.017 0.000 2.600 111 S HA -0.004 4.466 4.470 0.000 0.000 0.265 111 S C 0.833 175.437 174.600 0.007 0.000 1.325 111 S CA -0.333 57.876 58.200 0.014 0.000 1.002 111 S CB 0.698 63.903 63.200 0.008 0.000 0.921 111 S HN 0.517 nan 8.310 nan 0.000 0.554 112 E N 1.167 121.375 120.200 0.013 0.000 2.265 112 E HA -0.095 4.255 4.350 0.000 0.000 0.196 112 E C 2.081 178.694 176.600 0.022 0.000 0.996 112 E CA 1.434 57.843 56.400 0.014 0.000 0.832 112 E CB -0.208 29.503 29.700 0.018 0.000 0.756 112 E HN 0.692 nan 8.360 nan 0.000 0.491 113 S N -0.505 115.215 115.700 0.034 0.000 2.453 113 S HA -0.123 4.347 4.470 0.000 0.000 0.231 113 S C 1.988 176.626 174.600 0.064 0.000 1.005 113 S CA 0.582 58.820 58.200 0.064 0.000 0.949 113 S CB -0.611 62.642 63.200 0.087 0.000 0.774 113 S HN 0.355 nan 8.310 nan 0.000 0.510 114 c N 2.001 120.605 118.600 0.007 0.000 2.403 114 c HA -0.020 4.550 4.570 0.000 0.000 0.282 114 c C 2.658 176.699 174.090 -0.083 0.000 1.297 114 c CA 0.976 57.279 56.329 -0.043 0.000 1.785 114 c CB -1.124 41.334 42.510 -0.087 0.000 1.963 114 c HN 0.653 nan 8.230 nan 0.000 0.507 115 K N -0.210 120.158 120.400 -0.054 0.000 2.167 115 K HA -0.056 4.264 4.320 0.000 0.000 0.203 115 K C 1.915 178.574 176.600 0.097 0.000 1.052 115 K CA 1.486 57.723 56.287 -0.084 0.000 0.956 115 K CB -0.117 32.357 32.500 -0.044 0.000 0.735 115 K HN 0.496 nan 8.250 nan 0.000 0.451 116 T N 0.340 115.001 114.554 0.180 0.000 2.988 116 T HA 0.061 4.411 4.350 0.000 0.000 0.240 116 T C 0.304 175.206 174.700 0.337 0.000 1.014 116 T CA 0.524 62.765 62.100 0.236 0.000 1.155 116 T CB 0.268 69.225 68.868 0.148 0.000 0.872 116 T HN -0.027 nan 8.240 nan 0.000 0.440 117 E N 1.850 122.252 120.200 0.336 0.000 2.063 117 E HA 0.493 4.843 4.350 0.000 0.000 0.265 117 E C -1.145 175.656 176.600 0.335 0.000 0.919 117 E CA -0.424 56.226 56.400 0.417 0.000 0.756 117 E CB 0.652 30.614 29.700 0.437 0.000 1.120 117 E HN 0.531 nan 8.360 nan 0.000 0.414 118 F N -0.136 119.918 119.950 0.172 0.000 2.693 118 F HA 0.801 5.328 4.527 0.000 0.000 0.309 118 F C -1.564 174.420 175.800 0.306 0.000 1.129 118 F CA -1.324 56.611 58.000 -0.109 0.000 0.948 118 F CB 1.119 40.046 39.000 -0.122 0.000 1.315 118 F HN 0.193 nan 8.300 nan 0.000 0.447 119 A N 1.544 124.508 122.820 0.240 0.000 2.355 119 A HA 0.785 5.105 4.320 0.000 0.000 0.317 119 A C -1.141 176.520 177.584 0.129 0.000 1.094 119 A CA -0.770 51.448 52.037 0.302 0.000 0.764 119 A CB 1.276 20.523 19.000 0.412 0.000 1.230 119 A HN 0.774 nan 8.150 nan 0.000 0.448 120 S N 0.951 116.679 115.700 0.047 0.000 2.451 120 S HA 0.637 5.107 4.470 0.000 0.000 0.301 120 S C 0.040 174.383 174.600 -0.429 0.000 1.116 120 S CA -0.272 57.808 58.200 -0.200 0.000 1.093 120 S CB 1.550 64.608 63.200 -0.236 0.000 1.017 120 S HN 1.252 nan 8.310 nan 0.000 0.482 121 A N 3.446 125.799 122.820 -0.779 0.000 2.260 121 A HA 0.667 4.987 4.320 0.000 0.000 0.312 121 A C -1.177 175.915 177.584 -0.820 0.000 1.321 121 A CA -0.358 51.017 52.037 -1.103 0.000 0.928 121 A CB -0.139 17.581 19.000 -2.133 0.000 1.158 121 A HN 0.742 nan 8.150 nan 0.000 0.542 122 Y N 0.876 121.052 120.300 -0.205 0.000 2.468 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.342 122 Y C 0.781 176.785 175.900 0.174 0.000 1.021 122 Y CA -0.660 57.435 58.100 -0.008 0.000 1.079 122 Y CB 1.704 40.141 38.460 -0.038 0.000 1.226 122 Y HN 0.577 nan 8.280 nan 0.000 0.460 123 R N 1.936 122.637 120.500 0.335 0.000 2.204 123 R HA 0.637 4.977 4.340 0.000 0.000 0.341 123 R C -0.841 175.560 176.300 0.169 0.000 1.035 123 R CA -0.577 55.693 56.100 0.284 0.000 0.887 123 R CB 0.747 31.222 30.300 0.292 0.000 1.114 123 R HN 0.720 nan 8.270 nan 0.000 0.473 124 A N 4.945 127.824 122.820 0.098 0.000 2.274 124 A HA 0.407 4.727 4.320 0.000 0.000 0.309 124 A C -0.509 177.071 177.584 -0.007 0.000 1.226 124 A CA -0.531 51.454 52.037 -0.086 0.000 0.853 124 A CB 0.440 19.387 19.000 -0.088 0.000 1.146 124 A HN 0.870 nan 8.150 nan 0.000 0.518 125 H N -0.588 118.475 119.070 -0.012 0.000 3.016 125 H HA 0.478 5.034 4.556 0.000 0.000 0.362 125 H C -0.540 174.777 175.328 -0.019 0.000 1.233 125 H CA -0.326 55.718 56.048 -0.006 0.000 1.124 125 H CB 0.097 29.860 29.762 0.002 0.000 1.850 125 H HN 0.539 nan 8.280 nan 0.000 0.549 126 T N 0.630 115.257 114.554 0.122 0.000 2.181 126 T HA -0.094 4.256 4.350 0.000 0.000 0.548 126 T C 0.589 175.290 174.700 0.001 0.000 0.864 126 T CA 0.917 63.051 62.100 0.058 0.000 3.091 126 T CB -1.587 67.325 68.868 0.072 0.000 1.584 126 T HN 0.859 nan 8.240 nan 0.000 0.354 127 A N 3.227 126.043 122.820 -0.008 0.000 2.425 127 A HA 0.535 4.855 4.320 0.000 0.000 0.249 127 A C 0.811 178.389 177.584 -0.009 0.000 1.084 127 A CA -0.302 51.724 52.037 -0.017 0.000 0.781 127 A CB 0.609 19.616 19.000 0.012 0.000 1.019 127 A HN 0.675 nan 8.150 nan 0.000 0.490 128 S N 0.946 116.639 115.700 -0.012 0.000 2.430 128 S HA 0.516 4.986 4.470 0.000 0.000 0.289 128 S C 0.332 174.985 174.600 0.088 0.000 1.143 128 S CA -0.107 58.082 58.200 -0.019 0.000 1.067 128 S CB 0.393 63.548 63.200 -0.076 0.000 0.964 128 S HN 1.149 nan 8.310 nan 0.000 0.485 129 A N 3.723 126.608 122.820 0.108 0.000 2.320 129 A HA 0.646 4.966 4.320 0.000 0.000 0.287 129 A C 0.250 178.137 177.584 0.505 0.000 1.181 129 A CA -0.390 51.767 52.037 0.198 0.000 0.831 129 A CB 0.603 19.675 19.000 0.120 0.000 1.102 129 A HN 0.626 nan 8.150 nan 0.000 0.513 130 S N 0.751 116.673 115.700 0.371 0.000 2.548 130 S HA 0.805 5.275 4.470 0.000 0.000 0.286 130 S C -0.614 173.925 174.600 -0.102 0.000 1.098 130 S CA 0.131 58.306 58.200 -0.042 0.000 0.930 130 S CB 1.480 64.175 63.200 -0.842 0.000 1.070 130 S HN 1.893 nan 8.310 nan 0.000 0.480 131 A N 3.410 126.153 122.820 -0.129 0.000 2.449 131 A HA 0.745 5.065 4.320 0.000 0.000 0.302 131 A C -0.265 177.258 177.584 -0.102 0.000 1.048 131 A CA -0.716 51.282 52.037 -0.064 0.000 0.708 131 A CB 1.710 20.716 19.000 0.011 0.000 1.274 131 A HN 0.878 nan 8.150 nan 0.000 0.410 132 K N 0.951 121.292 120.400 -0.098 0.000 4.267 132 K HA 0.873 5.193 4.320 0.000 0.000 0.252 132 K C -0.775 175.745 176.600 -0.133 0.000 1.021 132 K CA -0.022 56.193 56.287 -0.120 0.000 1.869 132 K CB 0.428 32.863 32.500 -0.108 0.000 3.055 132 K HN 1.253 nan 8.250 nan 0.000 0.788 133 L N -0.912 120.234 121.223 -0.128 0.000 4.310 133 L HA -0.017 4.323 4.340 0.000 0.000 0.204 133 L C -0.753 176.016 176.870 -0.169 0.000 1.040 133 L CA 0.253 55.015 54.840 -0.130 0.000 0.970 133 L CB -0.012 41.960 42.059 -0.145 0.000 1.291 133 L HN 0.855 nan 8.230 nan 0.000 0.328 134 R N 1.341 121.766 120.500 -0.125 0.000 2.769 134 R HA 0.990 5.330 4.340 0.000 0.000 0.117 134 R C -1.122 175.117 176.300 -0.103 0.000 1.152 134 R CA 0.164 56.198 56.100 -0.111 0.000 0.887 134 R CB 1.003 31.276 30.300 -0.045 0.000 1.099 134 R HN 1.093 nan 8.270 nan 0.000 0.398 135 V N 0.514 120.424 119.914 -0.007 0.000 2.387 135 V HA 0.012 4.132 4.120 0.000 0.000 0.265 135 V C -1.039 175.120 176.094 0.108 0.000 1.851 135 V CA -0.539 61.806 62.300 0.075 0.000 0.746 135 V CB 0.530 32.423 31.823 0.117 0.000 1.289 135 V HN 0.632 nan 8.190 nan 0.000 0.512 136 L N 5.659 126.950 121.223 0.114 0.000 2.385 136 L HA 0.463 4.803 4.340 0.000 0.000 0.285 136 L C -0.901 176.061 176.870 0.154 0.000 1.125 136 L CA -0.067 54.831 54.840 0.097 0.000 0.890 136 L CB 0.148 42.240 42.059 0.056 0.000 1.251 136 L HN 0.800 nan 8.230 nan 0.000 0.445 137 Y N 4.391 124.699 120.300 0.013 0.000 2.326 137 Y HA 0.226 4.776 4.550 0.000 0.000 0.331 137 Y C 0.190 176.080 175.900 -0.017 0.000 0.962 137 Y CA -0.789 57.314 58.100 0.005 0.000 1.167 137 Y CB 0.864 39.355 38.460 0.051 0.000 1.148 137 Y HN 0.631 nan 8.280 nan 0.000 0.463 138 Q N 4.476 124.026 119.800 -0.416 0.000 2.463 138 Q HA -0.229 4.111 4.340 0.000 0.000 0.299 138 Q C 1.017 176.928 176.000 -0.148 0.000 1.353 138 Q CA 1.026 56.620 55.803 -0.347 0.000 0.828 138 Q CB -1.621 26.850 28.738 -0.444 0.000 1.157 138 Q HN 1.378 nan 8.270 nan 0.000 0.436 139 G N -0.707 108.034 108.800 -0.097 0.000 2.168 139 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 139 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 139 G C -0.077 174.809 174.900 -0.024 0.000 0.977 139 G CA 0.450 45.518 45.100 -0.053 0.000 0.659 139 G HN 0.452 nan 8.290 nan 0.000 0.533 140 N N 0.118 118.816 118.700 -0.003 0.000 2.240 140 N HA 0.321 5.061 4.740 0.000 0.000 0.302 140 N C -1.175 174.365 175.510 0.050 0.000 1.106 140 N CA -0.782 52.282 53.050 0.023 0.000 0.778 140 N CB 1.069 39.575 38.487 0.031 0.000 1.431 140 N HN 0.042 nan 8.380 nan 0.000 0.479 141 N N 1.665 120.385 118.700 0.034 0.000 2.419 141 N HA 0.334 5.074 4.740 0.000 0.000 0.264 141 N C -0.247 175.277 175.510 0.023 0.000 1.031 141 N CA -0.199 52.870 53.050 0.031 0.000 0.951 141 N CB 1.110 39.603 38.487 0.011 0.000 1.101 141 N HN 0.515 nan 8.380 nan 0.000 0.488 142 I N -1.209 119.374 120.570 0.021 0.000 2.493 142 I HA 0.534 4.704 4.170 0.000 0.000 0.298 142 I C -0.248 175.811 176.117 -0.096 0.000 0.998 142 I CA -0.602 60.683 61.300 -0.026 0.000 1.137 142 I CB 1.968 39.959 38.000 -0.013 0.000 1.310 142 I HN 0.046 nan 8.210 nan 0.000 0.445 143 T N 5.212 119.695 114.554 -0.118 0.000 2.771 143 T HA 0.537 4.887 4.350 0.000 0.000 0.281 143 T C -0.328 174.239 174.700 -0.223 0.000 0.982 143 T CA -0.438 61.574 62.100 -0.147 0.000 0.978 143 T CB 1.556 70.368 68.868 -0.093 0.000 0.930 143 T HN 0.429 nan 8.240 nan 0.000 0.447 144 V N 4.052 123.784 119.914 -0.302 0.000 2.409 144 V HA 0.453 4.573 4.120 0.000 0.000 0.291 144 V C 0.085 176.036 176.094 -0.239 0.000 1.020 144 V CA -0.736 61.337 62.300 -0.377 0.000 0.848 144 V CB 1.756 33.123 31.823 -0.761 0.000 0.990 144 V HN 0.961 nan 8.190 nan 0.000 0.430 145 T N 4.645 119.090 114.554 -0.181 0.000 2.788 145 T HA 0.795 5.145 4.350 0.000 0.000 0.296 145 T C -0.078 174.547 174.700 -0.125 0.000 1.009 145 T CA -0.258 61.760 62.100 -0.138 0.000 0.949 145 T CB 1.370 70.170 68.868 -0.115 0.000 0.946 145 T HN 0.958 nan 8.240 nan 0.000 0.453 146 A N 2.823 125.579 122.820 -0.107 0.000 2.587 146 A HA 0.734 5.054 4.320 0.000 0.000 0.293 146 A C -1.657 175.953 177.584 0.044 0.000 1.087 146 A CA -0.901 51.135 52.037 -0.002 0.000 0.692 146 A CB 0.986 19.938 19.000 -0.080 0.000 1.291 146 A HN 0.691 nan 8.150 nan 0.000 0.407 147 Y N 0.735 121.247 120.300 0.353 0.000 2.465 147 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 147 Y C 1.315 177.283 175.900 0.114 0.000 1.102 147 Y CA 0.884 59.077 58.100 0.155 0.000 1.358 147 Y CB 1.119 39.620 38.460 0.068 0.000 1.213 147 Y HN 0.747 nan 8.280 nan 0.000 0.525 148 A N 3.315 126.257 122.820 0.204 0.000 2.916 148 A HA 0.013 4.333 4.320 0.000 0.000 0.254 148 A C 0.955 178.605 177.584 0.110 0.000 1.544 148 A CA -0.057 52.054 52.037 0.124 0.000 1.224 148 A CB -1.200 17.848 19.000 0.079 0.000 1.012 148 A HN 0.817 nan 8.150 nan 0.000 0.636 149 N N -0.572 118.206 118.700 0.130 0.000 2.254 149 N HA 0.168 4.908 4.740 0.000 0.000 0.190 149 N C 0.982 176.530 175.510 0.063 0.000 1.107 149 N CA 0.678 53.777 53.050 0.081 0.000 0.869 149 N CB -0.197 38.328 38.487 0.062 0.000 0.983 149 N HN 0.735 nan 8.380 nan 0.000 0.487 150 G N 0.448 109.293 108.800 0.075 0.000 2.160 150 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 150 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 150 G C 0.171 175.103 174.900 0.053 0.000 1.008 150 G CA 0.719 45.850 45.100 0.052 0.000 0.724 150 G HN 0.576 nan 8.290 nan 0.000 0.514 151 D N -1.762 118.689 120.400 0.084 0.000 2.526 151 D HA 0.056 4.696 4.640 0.000 0.000 0.293 151 D C 0.849 177.233 176.300 0.140 0.000 1.081 151 D CA -0.119 53.931 54.000 0.083 0.000 0.924 151 D CB 0.049 40.883 40.800 0.058 0.000 1.498 151 D HN 0.456 nan 8.370 nan 0.000 0.497 152 H N 0.917 120.029 119.070 0.069 0.000 3.215 152 H HA 0.407 4.963 4.556 0.000 0.000 0.253 152 H C -0.841 174.538 175.328 0.085 0.000 1.102 152 H CA -0.327 55.779 56.048 0.097 0.000 1.482 152 H CB 0.342 30.216 29.762 0.188 0.000 1.542 152 H HN 0.147 nan 8.280 nan 0.000 0.498 153 A N 5.883 128.696 122.820 -0.012 0.000 2.276 153 A HA 0.388 4.708 4.320 0.000 0.000 0.300 153 A C -0.465 177.014 177.584 -0.176 0.000 1.235 153 A CA -0.601 51.394 52.037 -0.071 0.000 0.867 153 A CB 0.694 19.692 19.000 -0.002 0.000 1.137 153 A HN 0.508 nan 8.150 nan 0.000 0.527 154 V N 3.296 123.116 119.914 -0.156 0.000 2.409 154 V HA 0.403 4.523 4.120 0.000 0.000 0.291 154 V C 0.051 176.167 176.094 0.037 0.000 1.020 154 V CA -0.334 61.888 62.300 -0.130 0.000 0.848 154 V CB 1.796 33.483 31.823 -0.228 0.000 0.990 154 V HN 0.900 nan 8.190 nan 0.000 0.430 155 T N 4.813 119.383 114.554 0.025 0.000 2.743 155 T HA 0.585 4.935 4.350 0.000 0.000 0.292 155 T C -0.362 174.365 174.700 0.044 0.000 0.972 155 T CA -0.349 61.787 62.100 0.059 0.000 0.967 155 T CB 1.301 70.183 68.868 0.024 0.000 0.926 155 T HN 0.336 nan 8.240 nan 0.000 0.459 156 V N 4.692 124.653 119.914 0.079 0.000 2.443 156 V HA 0.430 4.550 4.120 0.000 0.000 0.293 156 V C 0.243 176.348 176.094 0.017 0.000 1.021 156 V CA -1.128 61.184 62.300 0.020 0.000 0.848 156 V CB 1.404 33.191 31.823 -0.060 0.000 0.998 156 V HN 0.944 nan 8.190 nan 0.000 0.424 157 K N 3.310 123.727 120.400 0.028 0.000 3.096 157 K HA -0.247 4.073 4.320 0.000 0.000 0.266 157 K C 0.487 177.122 176.600 0.059 0.000 1.043 157 K CA 0.970 57.296 56.287 0.065 0.000 0.758 157 K CB -0.975 31.610 32.500 0.141 0.000 1.260 157 K HN 1.004 nan 8.250 nan 0.000 0.481 158 D N -2.866 117.553 120.400 0.032 0.000 2.978 158 D HA -0.218 4.422 4.640 0.000 0.000 0.205 158 D C -0.239 176.050 176.300 -0.018 0.000 1.093 158 D CA 1.643 55.656 54.000 0.022 0.000 1.006 158 D CB -0.446 40.381 40.800 0.044 0.000 1.116 158 D HN 0.611 nan 8.370 nan 0.000 0.419 159 A N 0.730 123.501 122.820 -0.081 0.000 2.269 159 A HA 0.475 4.795 4.320 0.000 0.000 0.302 159 A C 0.234 177.708 177.584 -0.183 0.000 1.266 159 A CA -0.299 51.602 52.037 -0.226 0.000 0.894 159 A CB 0.701 19.397 19.000 -0.506 0.000 1.147 159 A HN 0.186 nan 8.150 nan 0.000 0.537 160 K N 2.994 123.267 120.400 -0.212 0.000 2.276 160 K HA 0.467 4.787 4.320 0.000 0.000 0.285 160 K C -1.555 174.896 176.600 -0.249 0.000 1.062 160 K CA -0.009 56.205 56.287 -0.122 0.000 0.918 160 K CB 0.243 32.695 32.500 -0.080 0.000 1.055 160 K HN 0.532 nan 8.250 nan 0.000 0.477 161 F N 5.269 125.160 119.950 -0.097 0.000 2.436 161 F HA 0.438 4.965 4.527 0.000 0.000 0.340 161 F C 0.037 175.787 175.800 -0.084 0.000 1.113 161 F CA -0.809 57.138 58.000 -0.088 0.000 1.022 161 F CB 1.229 40.169 39.000 -0.100 0.000 1.128 161 F HN 0.266 nan 8.300 nan 0.000 0.466 162 I N 4.346 124.970 120.570 0.089 0.000 2.439 162 I HA 0.330 4.500 4.170 0.000 0.000 0.283 162 I C -1.044 175.115 176.117 0.070 0.000 1.023 162 I CA -0.668 60.664 61.300 0.053 0.000 1.100 162 I CB 1.569 39.578 38.000 0.014 0.000 1.238 162 I HN 0.211 nan 8.210 nan 0.000 0.445 163 V N 6.054 126.015 119.914 0.078 0.000 2.427 163 V HA 0.848 4.968 4.120 0.000 0.000 0.286 163 V C 0.749 176.882 176.094 0.065 0.000 1.034 163 V CA 0.209 62.552 62.300 0.073 0.000 0.893 163 V CB 0.935 32.798 31.823 0.066 0.000 0.982 163 V HN 1.054 nan 8.190 nan 0.000 0.452 164 G N 6.768 115.595 108.800 0.045 0.000 2.615 164 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 164 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 164 G C -2.853 172.061 174.900 0.023 0.000 1.339 164 G CA -0.444 44.676 45.100 0.035 0.000 0.884 164 G HN 0.701 nan 8.290 nan 0.000 0.559 165 P HA 0.341 nan 4.420 nan 0.000 0.271 165 P C 0.325 177.631 177.300 0.011 0.000 1.218 165 P CA -0.185 62.928 63.100 0.022 0.000 0.780 165 P CB 0.422 32.132 31.700 0.016 0.000 0.901 166 M N 1.999 121.607 119.600 0.013 0.000 2.251 166 M HA -0.034 4.446 4.480 0.000 0.000 0.343 166 M C 1.787 178.077 176.300 -0.016 0.000 1.245 166 M CA 0.579 55.877 55.300 -0.003 0.000 1.061 166 M CB -0.196 32.405 32.600 0.001 0.000 1.723 166 M HN 0.493 nan 8.290 nan 0.000 0.449 167 S N 1.258 116.937 115.700 -0.035 0.000 2.423 167 S HA -0.040 4.430 4.470 0.000 0.000 0.231 167 S C 0.947 175.520 174.600 -0.046 0.000 1.014 167 S CA 0.507 58.684 58.200 -0.039 0.000 0.965 167 S CB 0.077 63.248 63.200 -0.049 0.000 0.785 167 S HN 0.688 nan 8.310 nan 0.000 0.495 168 S N -0.111 115.544 115.700 -0.074 0.000 2.454 168 S HA 0.740 5.210 4.470 0.000 0.000 0.306 168 S C 0.291 174.887 174.600 -0.006 0.000 1.100 168 S CA -0.293 57.862 58.200 -0.074 0.000 1.087 168 S CB 1.496 64.549 63.200 -0.246 0.000 1.019 168 S HN 0.497 nan 8.310 nan 0.000 0.480 169 A N 4.281 127.131 122.820 0.051 0.000 2.348 169 A HA 0.249 4.569 4.320 0.000 0.000 0.224 169 A C 0.267 177.916 177.584 0.107 0.000 1.227 169 A CA -0.614 51.461 52.037 0.062 0.000 0.885 169 A CB -0.315 18.715 19.000 0.049 0.000 0.933 169 A HN 0.867 nan 8.150 nan 0.000 0.506 170 W N 0.941 122.225 121.300 -0.026 0.000 2.293 170 W HA 0.324 4.984 4.660 0.000 0.000 0.342 170 W C 0.128 176.663 176.519 0.026 0.000 1.274 170 W CA 1.687 59.047 57.345 0.026 0.000 1.290 170 W CB 0.414 29.927 29.460 0.088 0.000 1.176 170 W HN 0.073 nan 8.180 nan 0.000 0.570 171 T N 8.063 122.027 114.554 -0.983 0.000 2.965 171 T HA 0.272 4.622 4.350 0.000 0.000 0.306 171 T C -1.704 172.132 174.700 -1.440 0.000 0.991 171 T CA -1.881 59.633 62.100 -0.977 0.000 1.001 171 T CB 1.263 69.931 68.868 -0.332 0.000 0.984 171 T HN 0.404 nan 8.240 nan 0.000 0.446 172 P HA 0.089 nan 4.420 nan 0.000 0.278 172 P C -0.639 176.151 177.300 -0.850 0.000 1.366 172 P CA 0.128 62.521 63.100 -1.178 0.000 0.750 172 P CB -0.643 30.552 31.700 -0.842 0.000 1.271 173 F N 0.295 120.044 119.950 -0.334 0.000 2.500 173 F HA 0.307 4.834 4.527 0.000 0.000 0.349 173 F C 0.742 176.475 175.800 -0.112 0.000 1.127 173 F CA -1.415 56.489 58.000 -0.158 0.000 0.998 173 F CB 0.767 39.682 39.000 -0.142 0.000 1.237 173 F HN -0.269 nan 8.300 nan 0.000 0.439 174 D N 0.625 121.106 120.400 0.135 0.000 2.380 174 D HA -0.039 4.601 4.640 0.000 0.000 0.254 174 D C 1.371 177.731 176.300 0.101 0.000 1.288 174 D CA 0.098 54.153 54.000 0.092 0.000 1.008 174 D CB 0.579 41.434 40.800 0.092 0.000 1.099 174 D HN 0.404 nan 8.370 nan 0.000 0.537 175 N N -0.278 118.469 118.700 0.078 0.000 2.223 175 N HA -0.133 4.607 4.740 0.000 0.000 0.185 175 N C -0.454 175.113 175.510 0.095 0.000 1.016 175 N CA 1.317 54.416 53.050 0.082 0.000 0.863 175 N CB 0.216 38.737 38.487 0.056 0.000 0.983 175 N HN 0.170 nan 8.380 nan 0.000 0.429 176 K N 0.139 120.583 120.400 0.073 0.000 2.358 176 K HA 0.388 4.708 4.320 0.000 0.000 0.260 176 K C -0.847 175.889 176.600 0.227 0.000 0.956 176 K CA -0.663 55.684 56.287 0.100 0.000 0.834 176 K CB 1.976 34.335 32.500 -0.235 0.000 1.102 176 K HN 0.197 nan 8.250 nan 0.000 0.431 177 I N -1.212 119.568 120.570 0.350 0.000 2.892 177 I HA 0.648 4.818 4.170 0.000 0.000 0.306 177 I C -0.946 175.344 176.117 0.289 0.000 1.078 177 I CA -1.203 60.277 61.300 0.301 0.000 1.032 177 I CB 2.049 40.176 38.000 0.212 0.000 1.229 177 I HN 0.131 nan 8.210 nan 0.000 0.435 178 V N 4.747 124.809 119.914 0.247 0.000 2.487 178 V HA 0.507 4.627 4.120 0.000 0.000 0.298 178 V C -0.360 175.940 176.094 0.342 0.000 1.028 178 V CA -0.599 61.792 62.300 0.152 0.000 0.860 178 V CB 1.916 33.658 31.823 -0.134 0.000 0.991 178 V HN 0.593 nan 8.190 nan 0.000 0.427 179 V N 5.311 125.417 119.914 0.320 0.000 2.409 179 V HA 0.447 4.567 4.120 0.000 0.000 0.291 179 V C -1.138 175.187 176.094 0.385 0.000 1.020 179 V CA -0.748 61.767 62.300 0.358 0.000 0.848 179 V CB 1.562 33.570 31.823 0.308 0.000 0.990 179 V HN 0.792 nan 8.190 nan 0.000 0.430 180 Y N 5.560 126.072 120.300 0.353 0.000 2.363 180 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 180 Y C 0.581 176.590 175.900 0.182 0.000 0.984 180 Y CA -0.934 57.353 58.100 0.311 0.000 1.248 180 Y CB 0.617 39.436 38.460 0.599 0.000 1.116 180 Y HN 0.796 nan 8.280 nan 0.000 0.470 181 K N 2.479 122.630 120.400 -0.415 0.000 1.902 181 K HA -0.294 4.026 4.320 0.000 0.000 0.144 181 K C 1.025 177.548 176.600 -0.129 0.000 0.912 181 K CA 1.885 57.955 56.287 -0.361 0.000 0.315 181 K CB -1.572 30.605 32.500 -0.539 0.000 0.723 181 K HN 0.819 nan 8.250 nan 0.000 0.785 182 G N 1.579 110.331 108.800 -0.081 0.000 3.189 182 G HA2 0.104 4.064 3.960 0.000 0.000 0.225 182 G HA3 0.104 4.064 3.960 0.000 0.000 0.225 182 G C -0.450 174.467 174.900 0.027 0.000 1.159 182 G CA 0.049 45.140 45.100 -0.016 0.000 0.763 182 G HN 0.331 nan 8.290 nan 0.000 0.549 183 D N 0.387 120.840 120.400 0.087 0.000 2.256 183 D HA 0.454 5.094 4.640 0.000 0.000 0.246 183 D C -0.790 175.583 176.300 0.121 0.000 1.042 183 D CA -0.149 53.903 54.000 0.086 0.000 0.841 183 D CB 2.976 43.889 40.800 0.188 0.000 1.223 183 D HN -0.166 nan 8.370 nan 0.000 0.470 184 V N 2.529 122.421 119.914 -0.038 0.000 2.555 184 V HA 0.420 4.540 4.120 0.000 0.000 0.302 184 V C -1.026 175.008 176.094 -0.099 0.000 1.038 184 V CA -0.692 61.661 62.300 0.089 0.000 0.887 184 V CB 1.292 33.225 31.823 0.185 0.000 0.991 184 V HN 0.438 nan 8.190 nan 0.000 0.434 185 Y N 1.651 122.114 120.300 0.271 0.000 2.442 185 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 185 Y C 0.306 176.333 175.900 0.212 0.000 0.976 185 Y CA -0.991 57.256 58.100 0.245 0.000 1.040 185 Y CB 1.761 40.408 38.460 0.312 0.000 1.228 185 Y HN 0.489 nan 8.280 nan 0.000 0.451 186 N N 3.996 122.885 118.700 0.315 0.000 2.401 186 N HA 0.284 5.024 4.740 0.000 0.000 0.255 186 N C -1.034 174.600 175.510 0.208 0.000 1.110 186 N CA 0.170 53.362 53.050 0.236 0.000 0.949 186 N CB 0.672 39.263 38.487 0.175 0.000 1.110 186 N HN 0.670 nan 8.380 nan 0.000 0.490 187 M N 1.505 121.212 119.600 0.179 0.000 2.271 187 M HA 0.117 4.597 4.480 0.000 0.000 0.285 187 M C -1.281 175.058 176.300 0.066 0.000 1.059 187 M CA -0.726 54.641 55.300 0.111 0.000 0.940 187 M CB 1.760 34.377 32.600 0.028 0.000 1.636 187 M HN 0.161 nan 8.290 nan 0.000 0.460 188 D N 5.165 125.568 120.400 0.005 0.000 2.688 188 D HA 0.134 4.774 4.640 0.000 0.000 0.228 188 D C -0.676 175.584 176.300 -0.066 0.000 1.116 188 D CA 0.052 53.998 54.000 -0.091 0.000 1.023 188 D CB -0.503 40.275 40.800 -0.037 0.000 1.100 188 D HN 0.373 nan 8.370 nan 0.000 0.487 189 Y N 0.529 120.854 120.300 0.042 0.000 2.683 189 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 189 Y C -2.085 173.938 175.900 0.204 0.000 1.245 189 Y CA -2.362 55.806 58.100 0.114 0.000 1.485 189 Y CB -0.921 37.629 38.460 0.149 0.000 1.328 189 Y HN 0.127 nan 8.280 nan 0.000 0.603 190 P HA 0.115 nan 4.420 nan 0.000 0.271 190 P C -2.556 174.967 177.300 0.372 0.000 1.216 190 P CA -1.172 62.096 63.100 0.279 0.000 0.776 190 P CB 0.655 32.476 31.700 0.201 0.000 0.881 191 P HA 0.088 nan 4.420 nan 0.000 0.273 191 P C -0.131 177.217 177.300 0.080 0.000 1.250 191 P CA -0.322 62.935 63.100 0.262 0.000 0.793 191 P CB 0.410 32.191 31.700 0.136 0.000 1.011 192 F N 0.610 120.533 119.950 -0.044 0.000 2.578 192 F HA 0.299 4.826 4.527 0.000 0.000 0.381 192 F C 1.573 177.113 175.800 -0.434 0.000 1.069 192 F CA 1.933 59.741 58.000 -0.319 0.000 1.231 192 F CB -0.402 38.509 39.000 -0.149 0.000 1.086 192 F HN 0.697 nan 8.300 nan 0.000 0.564 193 G N 3.551 111.617 108.800 -1.222 0.000 2.132 193 G HA2 -0.167 3.793 3.960 0.000 0.000 0.234 193 G HA3 -0.167 3.793 3.960 0.000 0.000 0.234 193 G C 0.302 174.621 174.900 -0.968 0.000 0.989 193 G CA 0.157 44.390 45.100 -1.444 0.000 0.676 193 G HN 1.488 nan 8.290 nan 0.000 0.522 194 A N -0.435 121.983 122.820 -0.669 0.000 2.585 194 A HA 0.725 5.045 4.320 0.000 0.000 0.266 194 A C 1.318 178.861 177.584 -0.069 0.000 1.178 194 A CA 1.253 53.153 52.037 -0.228 0.000 0.966 194 A CB 0.227 19.164 19.000 -0.105 0.000 1.170 194 A HN 1.799 nan 8.150 nan 0.000 0.558 195 G N 0.627 109.399 108.800 -0.047 0.000 2.380 195 G HA2 0.413 4.373 3.960 0.000 0.000 0.242 195 G HA3 0.413 4.373 3.960 0.000 0.000 0.242 195 G C -0.019 174.971 174.900 0.151 0.000 1.298 195 G CA -0.287 44.883 45.100 0.117 0.000 0.878 195 G HN 0.283 nan 8.290 nan 0.000 0.542 196 R N 2.176 122.739 120.500 0.106 0.000 2.536 196 R HA 0.316 4.656 4.340 0.000 0.000 0.279 196 R C -2.524 173.805 176.300 0.047 0.000 1.001 196 R CA -1.933 54.212 56.100 0.074 0.000 1.027 196 R CB 1.332 31.680 30.300 0.080 0.000 1.096 196 R HN 0.301 nan 8.270 nan 0.000 0.502 197 P HA 0.061 nan 4.420 nan 0.000 0.271 197 P C 0.548 177.854 177.300 0.010 0.000 1.216 197 P CA 0.416 63.511 63.100 -0.009 0.000 0.776 197 P CB 0.528 32.208 31.700 -0.034 0.000 0.881 198 G N 0.613 109.435 108.800 0.037 0.000 2.166 198 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 198 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 198 G C 0.071 174.983 174.900 0.020 0.000 0.986 198 G CA 0.000 45.104 45.100 0.006 0.000 0.683 198 G HN 0.547 nan 8.290 nan 0.000 0.527 199 Q N -1.464 118.413 119.800 0.129 0.000 2.458 199 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 199 Q C -0.226 175.954 176.000 0.300 0.000 1.106 199 Q CA -1.245 54.709 55.803 0.251 0.000 0.814 199 Q CB 1.218 30.078 28.738 0.204 0.000 1.425 199 Q HN 0.289 nan 8.270 nan 0.000 0.437 200 F N 1.003 121.087 119.950 0.222 0.000 2.569 200 F HA 0.227 4.754 4.527 0.000 0.000 0.395 200 F C 1.193 177.069 175.800 0.127 0.000 1.028 200 F CA 2.051 60.138 58.000 0.144 0.000 1.158 200 F CB -0.009 38.981 39.000 -0.018 0.000 1.023 200 F HN 0.792 nan 8.300 nan 0.000 0.547 201 G N 4.033 112.698 108.800 -0.225 0.000 2.148 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.203 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.203 201 G C 0.695 175.562 174.900 -0.054 0.000 0.993 201 G CA 0.249 45.255 45.100 -0.157 0.000 0.661 201 G HN 0.780 nan 8.290 nan 0.000 0.518 202 D N -0.164 120.235 120.400 -0.001 0.000 2.182 202 D HA 0.002 4.642 4.640 0.000 0.000 0.201 202 D C 1.172 177.399 176.300 -0.121 0.000 0.986 202 D CA 1.269 55.259 54.000 -0.017 0.000 0.847 202 D CB 0.445 41.274 40.800 0.049 0.000 0.942 202 D HN 0.734 nan 8.370 nan 0.000 0.467 203 I N -0.430 120.090 120.570 -0.084 0.000 2.498 203 I HA 0.269 4.439 4.170 0.000 0.000 0.290 203 I C -1.490 174.542 176.117 -0.142 0.000 1.032 203 I CA -0.649 60.581 61.300 -0.117 0.000 1.073 203 I CB 1.591 39.578 38.000 -0.022 0.000 1.251 203 I HN -0.223 nan 8.210 nan 0.000 0.426 204 Q N 5.080 124.775 119.800 -0.175 0.000 2.304 204 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 204 Q C -1.325 174.694 176.000 0.032 0.000 1.035 204 Q CA -0.628 55.008 55.803 -0.279 0.000 0.781 204 Q CB 2.348 30.530 28.738 -0.926 0.000 1.261 204 Q HN 0.584 nan 8.270 nan 0.000 0.444 205 S N 1.834 117.669 115.700 0.224 0.000 2.596 205 S HA 0.294 4.764 4.470 0.000 0.000 0.318 205 S C 0.760 175.547 174.600 0.310 0.000 1.097 205 S CA -0.539 57.827 58.200 0.275 0.000 1.080 205 S CB 0.626 63.881 63.200 0.092 0.000 0.991 205 S HN 0.631 nan 8.310 nan 0.000 0.471 206 R N 1.776 122.407 120.500 0.219 0.000 2.103 206 R HA -0.071 4.269 4.340 0.000 0.000 0.242 206 R C 0.943 177.245 176.300 0.004 0.000 1.142 206 R CA 1.602 57.697 56.100 -0.007 0.000 0.960 206 R CB -0.788 29.347 30.300 -0.276 0.000 0.858 206 R HN 0.815 nan 8.270 nan 0.000 0.439 207 T N -3.365 111.182 114.554 -0.012 0.000 2.896 207 T HA 0.326 4.676 4.350 0.000 0.000 0.297 207 T C -2.378 172.278 174.700 -0.073 0.000 1.108 207 T CA -1.789 60.284 62.100 -0.045 0.000 1.004 207 T CB 3.036 71.876 68.868 -0.048 0.000 1.159 207 T HN -0.174 nan 8.240 nan 0.000 0.499 208 P HA 0.061 nan 4.420 nan 0.000 0.230 208 P C 0.606 177.819 177.300 -0.145 0.000 1.158 208 P CA 0.831 63.800 63.100 -0.219 0.000 0.769 208 P CB 0.218 31.674 31.700 -0.407 0.000 0.807 209 E N -0.430 119.712 120.200 -0.097 0.000 2.400 209 E HA 0.036 4.386 4.350 0.000 0.000 0.195 209 E C 0.854 177.427 176.600 -0.045 0.000 1.012 209 E CA 0.004 56.364 56.400 -0.066 0.000 0.875 209 E CB -0.458 29.211 29.700 -0.053 0.000 0.859 209 E HN 0.045 nan 8.360 nan 0.000 0.498 210 S N 1.098 116.775 115.700 -0.038 0.000 2.626 210 S HA -0.098 4.372 4.470 0.000 0.000 0.303 210 S C 1.138 175.734 174.600 -0.007 0.000 1.256 210 S CA 0.005 58.194 58.200 -0.019 0.000 1.069 210 S CB 0.333 63.530 63.200 -0.005 0.000 0.807 210 S HN 0.023 nan 8.310 nan 0.000 0.500 211 K N 3.103 123.499 120.400 -0.006 0.000 2.044 211 K HA 0.009 4.329 4.320 0.000 0.000 0.204 211 K C 0.404 177.013 176.600 0.014 0.000 1.049 211 K CA 0.806 57.093 56.287 0.000 0.000 0.945 211 K CB -0.372 32.123 32.500 -0.008 0.000 0.724 211 K HN 0.720 nan 8.250 nan 0.000 0.440 212 D N 0.772 121.184 120.400 0.021 0.000 2.210 212 D HA 0.201 4.841 4.640 0.000 0.000 0.249 212 D C -0.818 175.539 176.300 0.095 0.000 1.078 212 D CA -0.462 53.563 54.000 0.042 0.000 0.875 212 D CB 1.139 41.959 40.800 0.032 0.000 1.175 212 D HN -0.103 nan 8.370 nan 0.000 0.440 213 V N 1.482 121.458 119.914 0.103 0.000 3.001 213 V HA 0.575 4.695 4.120 0.000 0.000 0.314 213 V C -1.057 175.107 176.094 0.116 0.000 1.099 213 V CA -1.136 61.248 62.300 0.139 0.000 0.989 213 V CB 1.320 33.181 31.823 0.064 0.000 1.040 213 V HN 0.544 nan 8.190 nan 0.000 0.434 214 Y N 2.263 122.507 120.300 -0.092 0.000 2.308 214 Y HA 0.807 5.357 4.550 0.000 0.000 0.329 214 Y C -0.000 175.760 175.900 -0.232 0.000 1.111 214 Y CA -0.072 57.879 58.100 -0.248 0.000 1.179 214 Y CB 1.162 39.223 38.460 -0.665 0.000 1.201 214 Y HN 1.220 nan 8.280 nan 0.000 0.483 215 A N 5.120 127.359 122.820 -0.968 0.000 2.427 215 A HA 0.514 4.834 4.320 0.000 0.000 0.298 215 A C -1.697 175.364 177.584 -0.871 0.000 1.036 215 A CA -0.805 50.764 52.037 -0.781 0.000 0.701 215 A CB 1.074 19.834 19.000 -0.401 0.000 1.250 215 A HN 0.730 nan 8.150 nan 0.000 0.412 216 N N 1.382 119.684 118.700 -0.663 0.000 2.707 216 N HA 0.258 4.998 4.740 0.000 0.000 0.249 216 N C 0.440 175.791 175.510 -0.265 0.000 1.299 216 N CA 0.381 53.194 53.050 -0.395 0.000 0.769 216 N CB 1.220 39.549 38.487 -0.262 0.000 1.236 216 N HN 0.663 nan 8.380 nan 0.000 0.524 217 T N -1.216 113.161 114.554 -0.296 0.000 3.056 217 T HA 0.228 4.578 4.350 0.000 0.000 0.241 217 T C 0.541 175.136 174.700 -0.174 0.000 1.006 217 T CA 0.283 62.206 62.100 -0.296 0.000 1.115 217 T CB 0.208 68.699 68.868 -0.629 0.000 0.939 217 T HN 0.358 nan 8.240 nan 0.000 0.462 218 Q N -0.172 119.563 119.800 -0.108 0.000 2.236 218 Q HA -0.039 4.301 4.340 0.000 0.000 0.280 218 Q C -1.266 174.713 176.000 -0.034 0.000 0.920 218 Q CA -0.209 55.560 55.803 -0.057 0.000 0.949 218 Q CB -1.410 27.308 28.738 -0.033 0.000 1.070 218 Q HN 0.539 nan 8.270 nan 0.000 0.582 219 L N 1.239 122.428 121.223 -0.057 0.000 2.433 219 L HA 0.355 4.695 4.340 0.000 0.000 0.275 219 L C -0.782 176.080 176.870 -0.013 0.000 1.128 219 L CA 0.592 55.415 54.840 -0.029 0.000 0.875 219 L CB 1.122 43.121 42.059 -0.100 0.000 1.171 219 L HN 0.028 nan 8.230 nan 0.000 0.463 220 V N 6.768 126.707 119.914 0.042 0.000 2.525 220 V HA 0.359 4.479 4.120 0.000 0.000 0.299 220 V C 0.026 176.175 176.094 0.091 0.000 1.034 220 V CA -0.749 61.577 62.300 0.042 0.000 0.863 220 V CB 1.574 33.418 31.823 0.035 0.000 0.999 220 V HN 0.575 nan 8.190 nan 0.000 0.423 221 L N 4.641 125.915 121.223 0.085 0.000 2.349 221 L HA 0.461 4.801 4.340 0.000 0.000 0.275 221 L C 0.278 177.269 176.870 0.202 0.000 1.115 221 L CA -0.000 54.930 54.840 0.150 0.000 0.820 221 L CB 0.793 42.939 42.059 0.145 0.000 1.135 221 L HN 0.653 nan 8.230 nan 0.000 0.445 222 Q N 2.176 122.041 119.800 0.109 0.000 2.248 222 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 222 Q C -0.534 175.227 176.000 -0.399 0.000 1.007 222 Q CA -0.981 54.806 55.803 -0.028 0.000 0.877 222 Q CB 2.211 30.908 28.738 -0.069 0.000 1.315 222 Q HN 0.406 nan 8.270 nan 0.000 0.454 223 R N 2.511 122.659 120.500 -0.587 0.000 2.449 223 R HA 0.139 4.479 4.340 0.000 0.000 0.296 223 R C -2.126 173.809 176.300 -0.609 0.000 1.047 223 R CA -1.113 54.329 56.100 -1.096 0.000 1.018 223 R CB 0.275 30.270 30.300 -0.509 0.000 0.962 223 R HN 0.372 nan 8.270 nan 0.000 0.428 224 P HA 0.037 nan 4.420 nan 0.000 0.272 224 P C -0.907 176.413 177.300 0.033 0.000 1.230 224 P CA -0.247 62.733 63.100 -0.199 0.000 0.788 224 P CB 0.735 32.366 31.700 -0.115 0.000 0.949 225 A N 2.112 125.108 122.820 0.294 0.000 2.466 225 A HA 0.398 4.718 4.320 0.000 0.000 0.238 225 A C 0.739 178.368 177.584 0.076 0.000 1.074 225 A CA 0.044 52.150 52.037 0.115 0.000 0.774 225 A CB -0.643 18.374 19.000 0.029 0.000 1.015 225 A HN 0.667 nan 8.150 nan 0.000 0.498 226 A N 1.184 124.039 122.820 0.058 0.000 2.561 226 A HA 0.450 4.770 4.320 0.000 0.000 0.251 226 A C 1.640 179.306 177.584 0.137 0.000 1.062 226 A CA 0.803 52.895 52.037 0.092 0.000 0.761 226 A CB -1.152 17.893 19.000 0.076 0.000 0.986 226 A HN 2.775 nan 8.150 nan 0.000 0.510 227 G N 2.775 111.705 108.800 0.217 0.000 2.203 227 G HA2 -0.191 3.769 3.960 0.000 0.000 0.263 227 G HA3 -0.191 3.769 3.960 0.000 0.000 0.263 227 G C 0.287 175.324 174.900 0.228 0.000 1.012 227 G CA 0.749 46.058 45.100 0.349 0.000 0.749 227 G HN 1.291 nan 8.290 nan 0.000 0.512 228 T N -0.215 114.411 114.554 0.121 0.000 2.824 228 T HA 0.528 4.878 4.350 0.000 0.000 0.282 228 T C 0.127 174.894 174.700 0.112 0.000 0.993 228 T CA -0.512 61.620 62.100 0.054 0.000 0.967 228 T CB 2.502 71.308 68.868 -0.104 0.000 0.960 228 T HN 0.437 nan 8.240 nan 0.000 0.441 229 V N 5.844 125.802 119.914 0.073 0.000 2.353 229 V HA 0.519 4.639 4.120 0.000 0.000 0.264 229 V C -0.014 176.182 176.094 0.169 0.000 1.049 229 V CA -0.388 61.958 62.300 0.077 0.000 0.896 229 V CB -0.763 31.039 31.823 -0.036 0.000 1.025 229 V HN 1.120 nan 8.190 nan 0.000 0.475 230 H N 1.492 120.557 119.070 -0.009 0.000 2.950 230 H HA 0.695 5.251 4.556 0.000 0.000 0.307 230 H C -1.892 173.448 175.328 0.021 0.000 1.403 230 H CA -1.266 54.786 56.048 0.008 0.000 1.145 230 H CB 1.859 31.625 29.762 0.007 0.000 1.844 230 H HN 0.094 nan 8.280 nan 0.000 0.515 231 V N 2.620 122.466 119.914 -0.113 0.000 2.235 231 V HA 0.311 4.431 4.120 0.000 0.000 0.266 231 V C -2.268 173.764 176.094 -0.104 0.000 1.055 231 V CA -1.222 61.004 62.300 -0.123 0.000 0.844 231 V CB 0.113 31.937 31.823 0.002 0.000 1.097 231 V HN 0.605 nan 8.190 nan 0.000 0.453 232 P HA 0.389 nan 4.420 nan 0.000 0.275 232 P C -1.176 176.147 177.300 0.038 0.000 1.228 232 P CA 0.069 63.058 63.100 -0.186 0.000 0.786 232 P CB 0.885 32.402 31.700 -0.306 0.000 0.927 233 Y N -1.672 118.581 120.300 -0.078 0.000 2.656 233 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 233 Y C -1.146 174.737 175.900 -0.027 0.000 1.179 233 Y CA -1.233 56.840 58.100 -0.046 0.000 1.050 233 Y CB 0.731 39.166 38.460 -0.042 0.000 1.308 233 Y HN 0.428 nan 8.280 nan 0.000 0.456 234 S N 1.896 117.633 115.700 0.062 0.000 2.473 234 S HA 0.735 5.205 4.470 0.000 0.000 0.307 234 S C -1.113 173.557 174.600 0.116 0.000 1.094 234 S CA -0.617 57.584 58.200 0.001 0.000 1.070 234 S CB 2.051 65.250 63.200 -0.002 0.000 1.019 234 S HN 0.917 nan 8.310 nan 0.000 0.480 235 Q N 0.976 120.833 119.800 0.095 0.000 2.426 235 Q HA 0.597 4.937 4.340 0.000 0.000 0.278 235 Q C -1.448 174.602 176.000 0.083 0.000 1.007 235 Q CA -0.905 54.970 55.803 0.121 0.000 0.850 235 Q CB 2.132 31.022 28.738 0.253 0.000 1.427 235 Q HN 1.080 nan 8.270 nan 0.000 0.391 236 A N 3.571 126.416 122.820 0.042 0.000 2.450 236 A HA 0.503 4.823 4.320 0.000 0.000 0.255 236 A C -2.253 175.423 177.584 0.154 0.000 1.096 236 A CA -0.761 51.306 52.037 0.051 0.000 0.778 236 A CB -0.341 18.665 19.000 0.010 0.000 1.031 236 A HN 0.455 nan 8.150 nan 0.000 0.494 237 P HA 0.081 nan 4.420 nan 0.000 0.270 237 P C 0.260 177.673 177.300 0.189 0.000 1.223 237 P CA -0.228 62.955 63.100 0.138 0.000 0.785 237 P CB 0.398 32.132 31.700 0.057 0.000 0.923 238 S N 0.644 116.387 115.700 0.072 0.000 2.885 238 S HA 0.016 4.486 4.470 0.000 0.000 0.334 238 S C 1.829 176.556 174.600 0.211 0.000 1.224 238 S CA 0.387 58.621 58.200 0.057 0.000 1.080 238 S CB -0.741 62.376 63.200 -0.139 0.000 0.801 238 S HN 0.613 nan 8.310 nan 0.000 0.510 239 G N 4.549 113.517 108.800 0.280 0.000 2.422 239 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 239 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 239 G C 0.968 176.104 174.900 0.394 0.000 1.140 239 G CA 0.586 45.873 45.100 0.312 0.000 0.775 239 G HN 0.775 nan 8.290 nan 0.000 0.545 240 F N 1.355 121.412 119.950 0.179 0.000 2.146 240 F HA 0.148 4.675 4.527 0.000 0.000 0.298 240 F C 2.576 178.511 175.800 0.225 0.000 1.096 240 F CA 1.448 59.568 58.000 0.201 0.000 1.275 240 F CB -0.062 38.992 39.000 0.090 0.000 1.008 240 F HN -0.001 nan 8.300 nan 0.000 0.480 241 K N -1.068 119.386 120.400 0.091 0.000 2.097 241 K HA -0.236 4.084 4.320 0.000 0.000 0.206 241 K C 2.046 178.636 176.600 -0.016 0.000 1.049 241 K CA 1.717 57.978 56.287 -0.044 0.000 0.933 241 K CB -0.626 31.896 32.500 0.038 0.000 0.717 241 K HN 0.367 nan 8.250 nan 0.000 0.442 242 Y N -0.103 120.199 120.300 0.004 0.000 2.163 242 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 242 Y C 2.120 178.028 175.900 0.012 0.000 1.136 242 Y CA 1.418 59.531 58.100 0.020 0.000 1.147 242 Y CB -0.419 38.092 38.460 0.085 0.000 0.987 242 Y HN 0.196 nan 8.280 nan 0.000 0.509 243 W N 0.741 122.000 121.300 -0.070 0.000 2.363 243 W HA -0.212 4.449 4.660 0.000 0.000 0.296 243 W C 1.760 178.065 176.519 -0.357 0.000 1.212 243 W CA 2.026 59.276 57.345 -0.159 0.000 1.260 243 W CB -0.555 28.984 29.460 0.131 0.000 1.131 243 W HN 0.091 nan 8.180 nan 0.000 0.530 244 L N 1.179 122.032 121.223 -0.618 0.000 2.129 244 L HA -0.266 4.074 4.340 0.000 0.000 0.212 244 L C 2.563 179.023 176.870 -0.684 0.000 1.087 244 L CA 2.245 56.560 54.840 -0.874 0.000 0.757 244 L CB -0.866 40.750 42.059 -0.737 0.000 0.896 244 L HN 0.161 nan 8.230 nan 0.000 0.434 245 K N -1.537 118.552 120.400 -0.519 0.000 2.352 245 K HA 0.010 4.330 4.320 0.000 0.000 0.194 245 K C 1.299 177.630 176.600 -0.449 0.000 1.038 245 K CA 0.356 56.399 56.287 -0.407 0.000 1.023 245 K CB 0.238 32.568 32.500 -0.283 0.000 0.840 245 K HN 0.107 nan 8.250 nan 0.000 0.519 246 E N 1.694 121.546 120.200 -0.580 0.000 2.476 246 E HA 0.004 4.355 4.350 0.000 0.000 0.199 246 E C 1.699 178.022 176.600 -0.461 0.000 1.021 246 E CA 0.109 56.206 56.400 -0.504 0.000 0.907 246 E CB 0.399 29.723 29.700 -0.626 0.000 0.974 246 E HN 0.459 nan 8.360 nan 0.000 0.489 247 R N 1.088 121.128 120.500 -0.766 0.000 2.127 247 R HA -0.052 4.288 4.340 0.000 0.000 0.238 247 R C 1.217 177.322 176.300 -0.325 0.000 1.134 247 R CA 1.112 56.700 56.100 -0.854 0.000 0.975 247 R CB -0.666 28.555 30.300 -1.798 0.000 0.865 247 R HN 0.021 nan 8.270 nan 0.000 0.447 248 G N 0.679 109.341 108.800 -0.229 0.000 2.693 248 G HA2 -0.138 3.822 3.960 0.000 0.000 0.226 248 G HA3 -0.138 3.822 3.960 0.000 0.000 0.226 248 G C -0.366 174.574 174.900 0.068 0.000 1.354 248 G CA -0.177 44.886 45.100 -0.062 0.000 0.873 248 G HN 0.700 nan 8.290 nan 0.000 0.562 249 A N -0.039 122.816 122.820 0.059 0.000 2.440 249 A HA 0.712 5.032 4.320 0.000 0.000 0.251 249 A C 1.183 178.854 177.584 0.146 0.000 1.089 249 A CA 1.181 53.248 52.037 0.049 0.000 0.779 249 A CB 0.078 19.065 19.000 -0.021 0.000 1.022 249 A HN 2.453 nan 8.150 nan 0.000 0.492 250 S N 1.981 117.717 115.700 0.059 0.000 2.634 250 S HA 0.310 4.780 4.470 0.000 0.000 0.261 250 S C 1.096 175.638 174.600 -0.096 0.000 1.271 250 S CA -0.306 57.686 58.200 -0.348 0.000 0.985 250 S CB 0.190 63.079 63.200 -0.517 0.000 0.968 250 S HN 0.566 nan 8.310 nan 0.000 0.568 251 L N 0.325 121.448 121.223 -0.168 0.000 2.127 251 L HA -0.167 4.173 4.340 0.000 0.000 0.211 251 L C 2.994 179.814 176.870 -0.083 0.000 1.089 251 L CA 1.659 56.455 54.840 -0.074 0.000 0.757 251 L CB -0.652 41.366 42.059 -0.069 0.000 0.899 251 L HN 0.831 nan 8.230 nan 0.000 0.434 252 Q N -0.564 119.148 119.800 -0.145 0.000 2.234 252 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 252 Q C 1.881 177.663 176.000 -0.363 0.000 0.980 252 Q CA 1.753 57.394 55.803 -0.270 0.000 0.869 252 Q CB -0.043 28.467 28.738 -0.381 0.000 0.912 252 Q HN 0.569 nan 8.270 nan 0.000 0.436 253 H N -2.071 116.979 119.070 -0.033 0.000 2.557 253 H HA 0.168 4.724 4.556 0.000 0.000 0.281 253 H C 1.697 177.016 175.328 -0.016 0.000 0.990 253 H CA 1.462 57.497 56.048 -0.021 0.000 1.278 253 H CB 0.246 29.996 29.762 -0.021 0.000 1.451 253 H HN 0.505 nan 8.280 nan 0.000 0.516 254 T N -1.285 113.326 114.554 0.094 0.000 3.037 254 T HA 0.345 4.695 4.350 0.000 0.000 0.252 254 T C 1.219 175.944 174.700 0.042 0.000 1.073 254 T CA 0.190 62.326 62.100 0.060 0.000 1.091 254 T CB -0.128 68.781 68.868 0.069 0.000 0.935 254 T HN 0.253 nan 8.240 nan 0.000 0.488 255 A N 3.635 126.485 122.820 0.050 0.000 2.511 255 A HA 0.528 4.848 4.320 0.000 0.000 0.242 255 A C -2.012 175.619 177.584 0.078 0.000 1.069 255 A CA -1.063 51.052 52.037 0.129 0.000 0.763 255 A CB -0.330 18.738 19.000 0.113 0.000 1.001 255 A HN 0.368 nan 8.150 nan 0.000 0.498 256 P HA 0.389 nan 4.420 nan 0.000 0.274 256 P C -0.037 177.133 177.300 -0.217 0.000 1.260 256 P CA -0.347 62.498 63.100 -0.424 0.000 0.793 256 P CB -0.042 31.018 31.700 -1.067 0.000 1.048 257 F N -2.399 117.458 119.950 -0.154 0.000 3.069 257 F HA -0.204 4.323 4.527 0.000 0.000 0.285 257 F C 1.320 177.126 175.800 0.011 0.000 0.827 257 F CA 0.766 58.729 58.000 -0.061 0.000 1.108 257 F CB -2.659 36.319 39.000 -0.037 0.000 1.252 257 F HN 0.626 nan 8.300 nan 0.000 0.483 258 G N -0.741 108.118 108.800 0.100 0.000 2.249 258 G HA2 -0.347 3.613 3.960 0.000 0.000 0.273 258 G HA3 -0.347 3.613 3.960 0.000 0.000 0.273 258 G C 0.272 175.223 174.900 0.085 0.000 1.036 258 G CA -0.199 44.944 45.100 0.072 0.000 0.824 258 G HN 0.693 nan 8.290 nan 0.000 0.504 259 C N 1.009 120.381 119.300 0.121 0.000 2.611 259 C HA 0.367 4.827 4.460 0.000 0.000 0.416 259 C C 0.754 175.754 174.990 0.017 0.000 1.366 259 C CA -0.334 58.739 59.018 0.091 0.000 1.761 259 C CB 0.496 28.300 27.740 0.107 0.000 2.619 259 C HN 0.563 nan 8.230 nan 0.000 0.606 260 Q N 3.260 123.065 119.800 0.009 0.000 2.271 260 Q HA 0.549 4.889 4.340 0.000 0.000 0.258 260 Q C -0.464 175.532 176.000 -0.006 0.000 0.936 260 Q CA -0.302 55.489 55.803 -0.018 0.000 0.909 260 Q CB 1.685 30.418 28.738 -0.008 0.000 1.253 260 Q HN 0.541 nan 8.270 nan 0.000 0.440 261 I N 1.548 122.104 120.570 -0.023 0.000 2.362 261 I HA 0.610 4.780 4.170 0.000 0.000 0.289 261 I C -0.147 175.984 176.117 0.024 0.000 0.994 261 I CA -0.690 60.630 61.300 0.033 0.000 1.158 261 I CB 1.070 39.093 38.000 0.037 0.000 1.315 261 I HN 0.544 nan 8.210 nan 0.000 0.451 262 A N 4.952 127.799 122.820 0.046 0.000 2.384 262 A HA 0.933 5.253 4.320 0.000 0.000 0.312 262 A C -0.032 177.554 177.584 0.003 0.000 1.113 262 A CA -0.421 51.625 52.037 0.014 0.000 0.779 262 A CB 1.709 20.712 19.000 0.005 0.000 1.307 262 A HN 0.736 nan 8.150 nan 0.000 0.436 263 T N -1.799 112.747 114.554 -0.014 0.000 2.926 263 T HA 0.568 4.918 4.350 0.000 0.000 0.289 263 T C -0.022 174.656 174.700 -0.037 0.000 1.054 263 T CA -0.353 61.727 62.100 -0.033 0.000 1.015 263 T CB 1.064 69.920 68.868 -0.020 0.000 1.167 263 T HN 1.406 nan 8.240 nan 0.000 0.526 264 N N 1.857 120.529 118.700 -0.047 0.000 2.671 264 N HA -0.099 4.641 4.740 0.000 0.000 0.261 264 N C -2.424 173.063 175.510 -0.039 0.000 1.053 264 N CA 0.364 53.393 53.050 -0.036 0.000 0.732 264 N CB -0.898 37.581 38.487 -0.013 0.000 0.887 264 N HN 0.776 nan 8.380 nan 0.000 0.546 265 P HA 0.302 nan 4.420 nan 0.000 0.282 265 P C -0.386 176.841 177.300 -0.122 0.000 1.259 265 P CA -0.641 62.399 63.100 -0.100 0.000 0.826 265 P CB 0.886 32.526 31.700 -0.099 0.000 1.064 266 V N 3.014 122.806 119.914 -0.202 0.000 2.493 266 V HA 0.122 4.242 4.120 0.000 0.000 0.292 266 V C 1.073 177.020 176.094 -0.246 0.000 1.016 266 V CA 0.471 62.623 62.300 -0.247 0.000 1.097 266 V CB -0.952 30.632 31.823 -0.398 0.000 0.947 266 V HN 0.728 nan 8.190 nan 0.000 0.479 267 R N 3.978 124.419 120.500 -0.098 0.000 2.663 267 R HA 0.809 5.149 4.340 0.000 0.000 0.267 267 R C -1.212 175.238 176.300 0.250 0.000 1.038 267 R CA -0.871 55.248 56.100 0.032 0.000 0.886 267 R CB 1.953 32.258 30.300 0.008 0.000 1.249 267 R HN 0.568 nan 8.270 nan 0.000 0.463 268 A N 2.136 125.159 122.820 0.338 0.000 2.260 268 A HA 0.572 4.892 4.320 0.000 0.000 0.314 268 A C -0.453 177.188 177.584 0.095 0.000 1.257 268 A CA -0.686 51.467 52.037 0.195 0.000 0.871 268 A CB 1.088 20.136 19.000 0.079 0.000 1.166 268 A HN 0.418 nan 8.150 nan 0.000 0.522 269 V N 3.357 123.307 119.914 0.060 0.000 2.459 269 V HA 0.345 4.465 4.120 0.000 0.000 0.295 269 V C -0.150 175.969 176.094 0.042 0.000 1.029 269 V CA -0.897 61.427 62.300 0.041 0.000 0.874 269 V CB 1.168 33.005 31.823 0.024 0.000 0.985 269 V HN 0.976 nan 8.190 nan 0.000 0.438 270 N N 1.171 119.897 118.700 0.044 0.000 2.740 270 N HA -0.184 4.556 4.740 0.000 0.000 0.248 270 N C 0.136 175.694 175.510 0.082 0.000 1.062 270 N CA 0.498 53.580 53.050 0.054 0.000 0.704 270 N CB -1.671 36.842 38.487 0.044 0.000 0.968 270 N HN 0.753 nan 8.380 nan 0.000 0.547 271 C N 0.975 120.333 119.300 0.097 0.000 2.298 271 C HA 0.130 4.590 4.460 0.000 0.000 0.395 271 C C 1.698 176.796 174.990 0.179 0.000 1.526 271 C CA 0.167 59.285 59.018 0.166 0.000 1.458 271 C CB -1.220 26.622 27.740 0.170 0.000 2.506 271 C HN 0.530 nan 8.230 nan 0.000 0.604 272 A N 4.809 127.790 122.820 0.268 0.000 3.037 272 A HA 0.491 4.811 4.320 0.000 0.000 0.272 272 A C -0.090 177.855 177.584 0.602 0.000 1.723 272 A CA 0.122 52.333 52.037 0.289 0.000 1.413 272 A CB -0.090 19.029 19.000 0.198 0.000 1.112 272 A HN 1.109 nan 8.150 nan 0.000 0.606 273 V N 1.345 121.338 119.914 0.132 0.000 2.851 273 V HA 0.591 4.711 4.120 0.000 0.000 0.290 273 V C 0.285 176.035 176.094 -0.573 0.000 1.330 273 V CA 0.837 62.593 62.300 -0.907 0.000 0.944 273 V CB 1.130 29.927 31.823 -5.043 0.000 1.090 273 V HN 2.411 nan 8.190 nan 0.000 0.436 274 G N 5.919 114.494 108.800 -0.373 0.000 2.601 274 G HA2 -0.179 3.781 3.960 0.000 0.000 0.252 274 G HA3 -0.179 3.781 3.960 0.000 0.000 0.252 274 G C -0.337 174.506 174.900 -0.095 0.000 1.294 274 G CA 0.321 45.305 45.100 -0.194 0.000 0.912 274 G HN 1.835 nan 8.290 nan 0.000 0.574 275 N N -1.180 117.474 118.700 -0.077 0.000 2.545 275 N HA 0.652 5.392 4.740 0.000 0.000 0.289 275 N C -0.677 174.804 175.510 -0.049 0.000 1.279 275 N CA -0.959 52.055 53.050 -0.060 0.000 0.824 275 N CB 2.200 40.650 38.487 -0.062 0.000 1.395 275 N HN 0.781 nan 8.380 nan 0.000 0.526 276 M N 0.645 120.219 119.600 -0.044 0.000 2.124 276 M HA 0.360 4.840 4.480 0.000 0.000 0.280 276 M C -2.956 173.331 176.300 -0.023 0.000 0.954 276 M CA -1.722 53.565 55.300 -0.022 0.000 0.958 276 M CB 2.254 34.854 32.600 -0.000 0.000 1.611 276 M HN 0.324 nan 8.290 nan 0.000 0.449 277 P HA 0.335 nan 4.420 nan 0.000 0.275 277 P C -1.189 176.112 177.300 0.001 0.000 1.227 277 P CA 0.073 63.160 63.100 -0.021 0.000 0.781 277 P CB 0.566 32.252 31.700 -0.023 0.000 0.906 278 I N 1.365 121.935 120.570 0.000 0.000 2.466 278 I HA 0.309 4.479 4.170 0.000 0.000 0.289 278 I C 0.006 176.123 176.117 -0.001 0.000 1.026 278 I CA -0.516 60.807 61.300 0.038 0.000 1.078 278 I CB 1.994 40.049 38.000 0.093 0.000 1.249 278 I HN 0.207 nan 8.210 nan 0.000 0.429 279 S N 7.496 123.194 115.700 -0.003 0.000 2.498 279 S HA 0.726 5.196 4.470 0.000 0.000 0.317 279 S C -0.799 173.730 174.600 -0.117 0.000 1.090 279 S CA -0.449 57.713 58.200 -0.065 0.000 1.089 279 S CB 0.481 63.642 63.200 -0.065 0.000 0.997 279 S HN 0.442 nan 8.310 nan 0.000 0.470 280 I N 3.905 124.373 120.570 -0.171 0.000 2.439 280 I HA 0.340 4.510 4.170 0.000 0.000 0.285 280 I C -0.457 175.511 176.117 -0.249 0.000 1.021 280 I CA -0.589 60.480 61.300 -0.385 0.000 1.091 280 I CB 1.805 39.525 38.000 -0.467 0.000 1.242 280 I HN 0.503 nan 8.210 nan 0.000 0.439 281 D N 8.085 128.320 120.400 -0.275 0.000 2.494 281 D HA 0.307 4.947 4.640 0.000 0.000 0.217 281 D C -0.074 176.162 176.300 -0.107 0.000 1.153 281 D CA -0.323 53.590 54.000 -0.145 0.000 0.954 281 D CB 0.564 41.294 40.800 -0.117 0.000 1.034 281 D HN 0.377 nan 8.370 nan 0.000 0.518 282 I N 5.320 125.896 120.570 0.010 0.000 2.517 282 I HA 0.097 4.267 4.170 0.000 0.000 0.285 282 I C -1.633 174.598 176.117 0.191 0.000 1.106 282 I CA -1.358 59.991 61.300 0.082 0.000 1.402 282 I CB 0.682 38.757 38.000 0.123 0.000 1.399 282 I HN 0.147 nan 8.210 nan 0.000 0.535 283 P HA 0.016 nan 4.420 nan 0.000 0.272 283 P C 0.412 177.838 177.300 0.210 0.000 1.230 283 P CA -0.202 62.978 63.100 0.133 0.000 0.788 283 P CB 0.936 32.689 31.700 0.088 0.000 0.949 284 E N 2.169 122.473 120.200 0.172 0.000 2.130 284 E HA -0.234 4.116 4.350 0.000 0.000 0.196 284 E C 1.959 178.662 176.600 0.171 0.000 0.998 284 E CA 2.027 58.523 56.400 0.160 0.000 0.806 284 E CB -0.706 29.032 29.700 0.063 0.000 0.738 284 E HN 0.511 nan 8.360 nan 0.000 0.459 285 A N 0.527 123.411 122.820 0.107 0.000 2.019 285 A HA -0.060 4.260 4.320 0.000 0.000 0.219 285 A C 2.327 179.925 177.584 0.024 0.000 1.164 285 A CA 1.609 53.688 52.037 0.069 0.000 0.644 285 A CB -0.691 18.339 19.000 0.050 0.000 0.805 285 A HN 0.409 nan 8.150 nan 0.000 0.449 286 A N -1.118 121.681 122.820 -0.036 0.000 2.014 286 A HA 0.275 4.595 4.320 0.000 0.000 0.218 286 A C 0.619 178.017 177.584 -0.309 0.000 1.163 286 A CA 0.237 52.138 52.037 -0.227 0.000 0.652 286 A CB -0.398 18.408 19.000 -0.323 0.000 0.808 286 A HN 0.363 nan 8.150 nan 0.000 0.449 287 F N 0.055 119.967 119.950 -0.063 0.000 2.375 287 F HA 0.435 4.962 4.527 0.000 0.000 0.333 287 F C 0.568 176.407 175.800 0.065 0.000 1.104 287 F CA 0.164 58.136 58.000 -0.046 0.000 1.149 287 F CB 1.284 40.151 39.000 -0.221 0.000 1.190 287 F HN -0.221 nan 8.300 nan 0.000 0.533 288 T N 2.857 117.597 114.554 0.310 0.000 2.812 288 T HA 0.392 4.742 4.350 0.000 0.000 0.282 288 T C -0.117 174.722 174.700 0.232 0.000 0.990 288 T CA -0.915 61.310 62.100 0.209 0.000 0.960 288 T CB 1.026 69.946 68.868 0.086 0.000 0.948 288 T HN 0.387 nan 8.240 nan 0.000 0.438 289 R N 1.614 122.184 120.500 0.116 0.000 2.679 289 R HA 0.163 4.503 4.340 0.000 0.000 0.268 289 R C 1.413 177.668 176.300 -0.075 0.000 1.044 289 R CA -0.358 55.670 56.100 -0.119 0.000 1.105 289 R CB 0.366 30.543 30.300 -0.206 0.000 0.989 289 R HN 0.414 nan 8.270 nan 0.000 0.447 290 V N 2.833 122.675 119.914 -0.119 0.000 2.324 290 V HA -0.272 3.848 4.120 0.000 0.000 0.250 290 V C 2.205 178.265 176.094 -0.056 0.000 1.060 290 V CA 1.855 64.113 62.300 -0.070 0.000 1.042 290 V CB -0.417 31.358 31.823 -0.080 0.000 0.650 290 V HN 0.647 nan 8.190 nan 0.000 0.450 291 V N 0.074 119.944 119.914 -0.073 0.000 2.407 291 V HA -0.228 3.893 4.120 0.000 0.000 0.248 291 V C 2.059 178.132 176.094 -0.035 0.000 1.055 291 V CA 2.095 64.363 62.300 -0.053 0.000 1.049 291 V CB -0.669 31.117 31.823 -0.062 0.000 0.662 291 V HN 0.579 nan 8.190 nan 0.000 0.455 292 D N 0.179 120.560 120.400 -0.032 0.000 2.347 292 D HA 0.159 4.799 4.640 0.000 0.000 0.215 292 D C 0.815 177.111 176.300 -0.006 0.000 0.976 292 D CA 0.808 54.800 54.000 -0.013 0.000 0.884 292 D CB 0.183 40.982 40.800 -0.001 0.000 0.915 292 D HN 0.499 nan 8.370 nan 0.000 0.526 293 A N 1.404 124.217 122.820 -0.010 0.000 2.306 293 A HA 0.547 4.867 4.320 0.000 0.000 0.330 293 A C -2.460 175.116 177.584 -0.013 0.000 1.146 293 A CA -1.387 50.645 52.037 -0.009 0.000 0.827 293 A CB 0.717 19.714 19.000 -0.005 0.000 1.178 293 A HN -0.172 nan 8.150 nan 0.000 0.490 294 P HA 0.156 nan 4.420 nan 0.000 0.269 294 P C -0.360 176.932 177.300 -0.013 0.000 1.209 294 P CA 0.085 63.178 63.100 -0.011 0.000 0.776 294 P CB 0.835 32.526 31.700 -0.015 0.000 0.876 295 S N 2.332 118.032 115.700 -0.001 0.000 2.429 295 S HA 0.489 4.959 4.470 0.000 0.000 0.302 295 S C -0.735 173.875 174.600 0.017 0.000 1.115 295 S CA -0.495 57.706 58.200 0.002 0.000 1.095 295 S CB -0.471 62.731 63.200 0.002 0.000 0.987 295 S HN 0.161 nan 8.310 nan 0.000 0.474 296 L N 4.946 126.177 121.223 0.013 0.000 2.307 296 L HA 0.638 4.978 4.340 0.000 0.000 0.284 296 L C 0.557 177.453 176.870 0.043 0.000 1.023 296 L CA 0.073 54.936 54.840 0.038 0.000 0.810 296 L CB 1.974 44.035 42.059 0.003 0.000 1.231 296 L HN 0.856 nan 8.230 nan 0.000 0.423 297 T N -2.359 112.233 114.554 0.064 0.000 2.838 297 T HA 0.429 4.779 4.350 0.000 0.000 0.292 297 T C -0.690 174.045 174.700 0.058 0.000 1.113 297 T CA -0.858 61.270 62.100 0.047 0.000 1.008 297 T CB 1.504 70.391 68.868 0.032 0.000 1.259 297 T HN 0.529 nan 8.240 nan 0.000 0.520 298 D N 0.393 120.815 120.400 0.037 0.000 2.686 298 D HA -0.140 4.500 4.640 0.000 0.000 0.235 298 D C -0.366 175.958 176.300 0.041 0.000 1.160 298 D CA 0.702 54.719 54.000 0.029 0.000 0.645 298 D CB -1.083 39.727 40.800 0.017 0.000 1.039 298 D HN 0.618 nan 8.370 nan 0.000 0.423 299 M N 0.274 119.903 119.600 0.049 0.000 2.216 299 M HA 0.223 4.703 4.480 0.000 0.000 0.356 299 M C 0.428 176.749 176.300 0.035 0.000 1.205 299 M CA 0.340 55.676 55.300 0.061 0.000 1.122 299 M CB 1.526 34.163 32.600 0.061 0.000 1.571 299 M HN -0.179 nan 8.290 nan 0.000 0.464 300 S N 1.422 117.142 115.700 0.033 0.000 2.549 300 S HA 0.597 5.067 4.470 0.000 0.000 0.280 300 S C -1.632 172.972 174.600 0.006 0.000 1.109 300 S CA -0.837 57.371 58.200 0.013 0.000 0.905 300 S CB 2.230 65.436 63.200 0.009 0.000 1.081 300 S HN 0.873 nan 8.310 nan 0.000 0.477 301 c N 3.174 121.761 118.600 -0.022 0.000 2.482 301 c HA 0.780 5.350 4.570 0.000 0.000 0.317 301 c C -1.352 172.711 174.090 -0.045 0.000 1.197 301 c CA -0.382 55.918 56.329 -0.049 0.000 1.432 301 c CB 0.210 42.639 42.510 -0.135 0.000 2.062 301 c HN 1.039 nan 8.230 nan 0.000 0.471 302 E N 4.044 124.237 120.200 -0.012 0.000 2.272 302 E HA 0.653 5.003 4.350 0.000 0.000 0.269 302 E C -1.674 174.958 176.600 0.053 0.000 0.877 302 E CA -0.777 55.630 56.400 0.013 0.000 0.755 302 E CB 1.842 31.557 29.700 0.025 0.000 1.192 302 E HN 0.363 nan 8.360 nan 0.000 0.422 303 V N 4.615 124.577 119.914 0.079 0.000 2.257 303 V HA 0.200 4.320 4.120 0.000 0.000 0.269 303 V C -1.385 174.793 176.094 0.139 0.000 1.040 303 V CA -1.122 61.279 62.300 0.168 0.000 0.813 303 V CB 0.770 32.743 31.823 0.251 0.000 1.065 303 V HN 0.766 nan 8.190 nan 0.000 0.457 304 P HA 0.173 nan 4.420 nan 0.000 0.227 304 P C 0.274 177.632 177.300 0.097 0.000 1.161 304 P CA 0.597 63.752 63.100 0.092 0.000 0.788 304 P CB 0.801 32.543 31.700 0.070 0.000 0.822 305 A N -0.986 121.898 122.820 0.106 0.000 2.437 305 A HA 0.586 4.906 4.320 0.000 0.000 0.293 305 A C -1.435 176.186 177.584 0.062 0.000 1.038 305 A CA -0.480 51.609 52.037 0.086 0.000 0.708 305 A CB 1.006 20.033 19.000 0.045 0.000 1.251 305 A HN 0.174 nan 8.150 nan 0.000 0.409 306 c N 1.459 120.104 118.600 0.075 0.000 2.811 306 c HA 0.851 5.421 4.570 0.000 0.000 0.352 306 c C -0.617 173.486 174.090 0.022 0.000 1.098 306 c CA 0.074 56.403 56.329 -0.000 0.000 1.295 306 c CB 1.120 43.678 42.510 0.081 0.000 1.758 306 c HN 0.945 nan 8.230 nan 0.000 0.488 307 T N 3.664 118.187 114.554 -0.052 0.000 2.890 307 T HA 0.356 4.706 4.350 0.000 0.000 0.295 307 T C -0.822 173.831 174.700 -0.079 0.000 0.993 307 T CA -0.236 61.822 62.100 -0.070 0.000 0.979 307 T CB 0.492 69.321 68.868 -0.064 0.000 0.967 307 T HN 0.827 nan 8.240 nan 0.000 0.441 308 H N 1.244 120.302 119.070 -0.020 0.000 3.015 308 H HA 0.653 5.209 4.556 0.000 0.000 0.268 308 H C 0.228 175.554 175.328 -0.004 0.000 1.113 308 H CA -0.591 55.445 56.048 -0.019 0.000 1.479 308 H CB 0.052 29.792 29.762 -0.036 0.000 1.493 308 H HN 0.464 nan 8.280 nan 0.000 0.486 309 S N 1.615 117.401 115.700 0.143 0.000 2.705 309 S HA 0.326 4.796 4.470 0.000 0.000 0.280 309 S C 0.622 175.445 174.600 0.371 0.000 1.174 309 S CA -0.502 57.802 58.200 0.173 0.000 0.823 309 S CB 1.240 64.580 63.200 0.234 0.000 1.162 309 S HN 0.425 nan 8.310 nan 0.000 0.487 310 S N 1.504 116.031 115.700 -1.955 0.000 2.423 310 S HA -0.009 4.461 4.470 0.000 0.000 0.231 310 S C 0.752 157.048 174.600 -30.508 0.000 1.014 310 S CA 1.329 55.386 58.200 -6.905 0.000 0.965 310 S CB -0.735 60.474 63.200 -3.318 0.000 0.785 310 S HN 0.872 nan 8.310 nan 0.000 0.495 311 D N 0.001 111.269 120.400 -15.219 0.000 2.529 311 D HA 0.130 4.770 4.640 0.000 0.000 0.273 311 D C -0.775 174.607 176.300 -1.530 0.000 1.197 311 D CA -0.850 50.923 54.000 -3.713 0.000 1.070 311 D CB 0.122 40.167 40.800 -1.257 0.000 1.134 311 D HN 0.126 nan 8.370 nan 0.000 0.590 312 F N 0.041 119.611 119.950 -0.633 0.000 2.651 312 F HA 0.339 4.866 4.527 0.000 0.000 0.347 312 F C 1.709 177.318 175.800 -0.319 0.000 1.284 312 F CA -0.340 57.439 58.000 -0.368 0.000 1.175 312 F CB 0.335 39.183 39.000 -0.252 0.000 1.542 312 F HN 0.513 nan 8.300 nan 0.000 0.661 313 G N 1.188 109.855 108.800 -0.221 0.000 2.985 313 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 313 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 313 G C 0.754 175.471 174.900 -0.306 0.000 1.165 313 G CA 0.116 45.102 45.100 -0.190 0.000 0.776 313 G HN 0.703 nan 8.290 nan 0.000 0.541 314 G N -0.537 107.890 108.800 -0.621 0.000 2.388 314 G HA2 0.497 4.457 3.960 0.000 0.000 0.330 314 G HA3 0.497 4.457 3.960 0.000 0.000 0.330 314 G C -1.384 173.102 174.900 -0.690 0.000 1.142 314 G CA -0.345 44.053 45.100 -1.171 0.000 0.908 314 G HN 0.108 nan 8.290 nan 0.000 0.473 315 V N 0.818 120.611 119.914 -0.202 0.000 2.487 315 V HA 0.767 4.887 4.120 0.000 0.000 0.298 315 V C 0.090 176.392 176.094 0.346 0.000 1.028 315 V CA -0.691 61.667 62.300 0.097 0.000 0.860 315 V CB 1.396 33.246 31.823 0.046 0.000 0.991 315 V HN 1.148 nan 8.190 nan 0.000 0.427 316 A N 5.864 128.904 122.820 0.366 0.000 2.374 316 A HA 0.897 5.217 4.320 0.000 0.000 0.305 316 A C -0.970 176.710 177.584 0.160 0.000 1.053 316 A CA -0.484 51.729 52.037 0.292 0.000 0.726 316 A CB 1.055 20.241 19.000 0.310 0.000 1.229 316 A HN 0.766 nan 8.150 nan 0.000 0.431 317 I N 3.200 123.835 120.570 0.108 0.000 2.328 317 I HA 0.335 4.505 4.170 0.000 0.000 0.287 317 I C -0.803 175.354 176.117 0.066 0.000 1.012 317 I CA -0.108 61.240 61.300 0.080 0.000 1.195 317 I CB 1.198 39.236 38.000 0.063 0.000 1.350 317 I HN 0.482 nan 8.210 nan 0.000 0.464 318 I N 6.969 127.591 120.570 0.086 0.000 2.330 318 I HA 0.305 4.475 4.170 0.000 0.000 0.289 318 I C -0.011 176.200 176.117 0.157 0.000 1.001 318 I CA -0.597 60.760 61.300 0.096 0.000 1.193 318 I CB 0.894 38.945 38.000 0.084 0.000 1.345 318 I HN 0.446 nan 8.210 nan 0.000 0.461 319 K N 6.514 126.971 120.400 0.094 0.000 2.174 319 K HA 0.525 4.845 4.320 0.000 0.000 0.275 319 K C -1.118 175.547 176.600 0.107 0.000 1.015 319 K CA -0.422 55.884 56.287 0.032 0.000 0.933 319 K CB 1.228 33.715 32.500 -0.021 0.000 1.025 319 K HN 0.512 nan 8.250 nan 0.000 0.463 320 Y N -1.727 118.572 120.300 -0.001 0.000 2.655 320 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 320 Y C -1.560 174.339 175.900 -0.002 0.000 1.154 320 Y CA -1.572 56.527 58.100 -0.002 0.000 1.055 320 Y CB 1.355 39.815 38.460 -0.000 0.000 1.295 320 Y HN 0.425 nan 8.280 nan 0.000 0.465 321 A N 1.465 124.394 122.820 0.181 0.000 2.409 321 A HA 0.837 5.157 4.320 0.000 0.000 0.300 321 A C -0.886 176.809 177.584 0.185 0.000 1.273 321 A CA -0.251 51.847 52.037 0.101 0.000 0.774 321 A CB -0.202 18.824 19.000 0.042 0.000 1.144 321 A HN 1.372 nan 8.150 nan 0.000 0.472 322 A N 1.720 124.687 122.820 0.245 0.000 2.301 322 A HA 0.588 4.908 4.320 0.000 0.000 0.312 322 A C 1.352 178.992 177.584 0.093 0.000 1.182 322 A CA 0.173 52.319 52.037 0.182 0.000 0.826 322 A CB 0.421 19.563 19.000 0.236 0.000 1.134 322 A HN 1.720 nan 8.150 nan 0.000 0.501 323 S N 1.767 117.501 115.700 0.056 0.000 2.402 323 S HA -0.036 4.434 4.470 0.000 0.000 0.229 323 S C 0.688 175.306 174.600 0.029 0.000 1.021 323 S CA 1.276 59.496 58.200 0.033 0.000 0.974 323 S CB -0.487 62.724 63.200 0.019 0.000 0.800 323 S HN 0.919 nan 8.310 nan 0.000 0.484 324 K N -0.342 120.078 120.400 0.032 0.000 2.533 324 K HA 0.496 4.816 4.320 0.000 0.000 0.284 324 K C -1.458 175.161 176.600 0.032 0.000 1.025 324 K CA -1.201 55.102 56.287 0.026 0.000 0.900 324 K CB 1.219 33.727 32.500 0.013 0.000 1.519 324 K HN -0.060 nan 8.250 nan 0.000 0.432 325 K N 0.047 120.463 120.400 0.026 0.000 2.237 325 K HA 0.513 4.833 4.320 0.000 0.000 0.270 325 K C -0.415 176.191 176.600 0.009 0.000 1.015 325 K CA 0.347 56.650 56.287 0.026 0.000 0.949 325 K CB 0.863 33.376 32.500 0.022 0.000 0.976 325 K HN 0.826 nan 8.250 nan 0.000 0.472 326 G N 2.107 110.908 108.800 0.002 0.000 2.320 326 G HA2 0.084 4.044 3.960 0.000 0.000 0.297 326 G HA3 0.084 4.044 3.960 0.000 0.000 0.297 326 G C -1.789 173.094 174.900 -0.028 0.000 1.344 326 G CA -0.956 44.136 45.100 -0.013 0.000 0.851 326 G HN 0.478 nan 8.290 nan 0.000 0.567 327 K N -0.620 119.759 120.400 -0.035 0.000 2.183 327 K HA 0.612 4.932 4.320 0.000 0.000 0.274 327 K C -0.803 175.763 176.600 -0.056 0.000 1.009 327 K CA -0.383 55.875 56.287 -0.048 0.000 0.888 327 K CB 1.612 34.083 32.500 -0.049 0.000 1.078 327 K HN 0.448 nan 8.250 nan 0.000 0.459 328 c N 2.368 120.925 118.600 -0.072 0.000 2.417 328 c HA 0.596 5.166 4.570 0.000 0.000 0.324 328 c C 0.307 174.361 174.090 -0.059 0.000 1.240 328 c CA -0.845 55.440 56.329 -0.075 0.000 1.632 328 c CB 1.032 43.471 42.510 -0.118 0.000 2.241 328 c HN 0.895 nan 8.230 nan 0.000 0.499 329 A N 2.813 125.609 122.820 -0.040 0.000 2.363 329 A HA 0.619 4.939 4.320 0.000 0.000 0.270 329 A C -0.425 177.163 177.584 0.005 0.000 1.121 329 A CA -0.100 51.925 52.037 -0.019 0.000 0.800 329 A CB 0.278 19.268 19.000 -0.017 0.000 1.052 329 A HN 0.767 nan 8.150 nan 0.000 0.493 330 V N 4.322 124.254 119.914 0.030 0.000 2.384 330 V HA 0.446 4.566 4.120 0.000 0.000 0.287 330 V C -0.051 176.131 176.094 0.146 0.000 1.020 330 V CA -0.320 62.014 62.300 0.056 0.000 0.850 330 V CB 1.041 32.877 31.823 0.023 0.000 0.987 330 V HN 0.977 nan 8.190 nan 0.000 0.436 331 H N 2.373 121.460 119.070 0.028 0.000 2.974 331 H HA 0.364 4.920 4.556 0.000 0.000 0.366 331 H C -0.939 174.428 175.328 0.065 0.000 1.155 331 H CA -0.334 55.742 56.048 0.048 0.000 1.186 331 H CB 2.456 32.245 29.762 0.046 0.000 1.799 331 H HN 0.606 nan 8.280 nan 0.000 0.541 332 S N 3.742 119.189 115.700 -0.421 0.000 2.489 332 S HA 0.131 4.601 4.470 0.000 0.000 0.277 332 S C 1.190 175.686 174.600 -0.174 0.000 1.230 332 S CA -0.682 57.392 58.200 -0.210 0.000 1.053 332 S CB 0.288 63.362 63.200 -0.209 0.000 0.955 332 S HN 0.543 nan 8.310 nan 0.000 0.488 333 M N 3.514 123.131 119.600 0.027 0.000 2.561 333 M HA 0.101 4.581 4.480 0.000 0.000 0.238 333 M C 0.281 176.623 176.300 0.071 0.000 1.131 333 M CA 0.445 55.799 55.300 0.090 0.000 1.046 333 M CB -0.953 31.709 32.600 0.103 0.000 1.532 333 M HN 0.452 nan 8.290 nan 0.000 0.497 334 T N 0.975 115.556 114.554 0.045 0.000 2.779 334 T HA 0.310 4.660 4.350 0.000 0.000 0.280 334 T C 1.084 175.786 174.700 0.003 0.000 0.987 334 T CA -0.598 61.529 62.100 0.044 0.000 0.966 334 T CB 1.426 70.341 68.868 0.079 0.000 0.933 334 T HN 0.141 nan 8.240 nan 0.000 0.442 335 N N 2.077 120.791 118.700 0.022 0.000 2.453 335 N HA -0.059 4.681 4.740 0.000 0.000 0.183 335 N C 1.786 177.300 175.510 0.007 0.000 1.041 335 N CA 0.478 53.541 53.050 0.022 0.000 0.900 335 N CB -0.023 38.489 38.487 0.041 0.000 0.961 335 N HN 0.727 nan 8.380 nan 0.000 0.443 336 A N 0.255 123.072 122.820 -0.004 0.000 2.206 336 A HA 0.163 4.483 4.320 0.000 0.000 0.211 336 A C 0.700 178.252 177.584 -0.052 0.000 1.158 336 A CA 0.282 52.311 52.037 -0.013 0.000 0.761 336 A CB 0.361 19.359 19.000 -0.003 0.000 0.801 336 A HN 0.008 nan 8.150 nan 0.000 0.473 337 V N -0.687 119.160 119.914 -0.111 0.000 2.656 337 V HA 0.559 4.679 4.120 0.000 0.000 0.307 337 V C -0.300 175.705 176.094 -0.149 0.000 1.051 337 V CA -0.417 61.748 62.300 -0.226 0.000 0.893 337 V CB 1.791 33.210 31.823 -0.674 0.000 0.999 337 V HN 0.181 nan 8.190 nan 0.000 0.426 338 T N 5.217 119.746 114.554 -0.043 0.000 2.861 338 T HA 0.733 5.083 4.350 0.000 0.000 0.287 338 T C -0.855 173.979 174.700 0.223 0.000 1.003 338 T CA -0.296 61.840 62.100 0.060 0.000 0.977 338 T CB 0.837 69.769 68.868 0.107 0.000 0.996 338 T HN 0.431 nan 8.240 nan 0.000 0.448 339 I N 4.792 125.452 120.570 0.150 0.000 2.359 339 I HA 0.477 4.647 4.170 0.000 0.000 0.294 339 I C 1.685 177.793 176.117 -0.017 0.000 0.987 339 I CA -0.862 60.512 61.300 0.123 0.000 1.225 339 I CB 1.645 39.677 38.000 0.054 0.000 1.366 339 I HN 0.654 nan 8.210 nan 0.000 0.466 340 R N 3.269 123.501 120.500 -0.448 0.000 2.075 340 R HA -0.068 4.272 4.340 0.000 0.000 0.232 340 R C 0.065 176.168 176.300 -0.329 0.000 1.126 340 R CA 1.162 56.757 56.100 -0.841 0.000 0.963 340 R CB 0.212 29.714 30.300 -1.331 0.000 0.858 340 R HN 0.590 nan 8.270 nan 0.000 0.435 341 E N -0.812 119.267 120.200 -0.201 0.000 2.316 341 E HA 0.099 4.449 4.350 0.000 0.000 0.275 341 E C 0.022 176.600 176.600 -0.038 0.000 1.029 341 E CA 0.269 56.609 56.400 -0.100 0.000 0.871 341 E CB 1.605 31.265 29.700 -0.067 0.000 1.022 341 E HN 0.324 nan 8.360 nan 0.000 0.418 342 A N 3.578 126.384 122.820 -0.023 0.000 2.035 342 A HA 0.109 4.429 4.320 0.000 0.000 0.208 342 A C 0.442 178.024 177.584 -0.004 0.000 1.206 342 A CA 0.336 52.380 52.037 0.011 0.000 0.773 342 A CB 0.351 19.358 19.000 0.012 0.000 0.878 342 A HN 0.545 nan 8.150 nan 0.000 0.469 343 E N -0.219 119.965 120.200 -0.026 0.000 2.304 343 E HA 0.519 4.869 4.350 0.000 0.000 0.277 343 E C -1.786 174.789 176.600 -0.041 0.000 0.898 343 E CA -0.665 55.712 56.400 -0.038 0.000 0.764 343 E CB 1.702 31.372 29.700 -0.050 0.000 1.216 343 E HN 0.421 nan 8.360 nan 0.000 0.419 344 I N -0.061 120.480 120.570 -0.048 0.000 2.828 344 I HA 0.539 4.709 4.170 0.000 0.000 0.302 344 I C -0.791 175.293 176.117 -0.055 0.000 1.101 344 I CA -0.683 60.589 61.300 -0.046 0.000 1.031 344 I CB 2.011 39.986 38.000 -0.041 0.000 1.231 344 I HN 0.419 nan 8.210 nan 0.000 0.427 345 E N 3.701 123.882 120.200 -0.033 0.000 2.200 345 E HA 0.525 4.875 4.350 0.000 0.000 0.283 345 E C -0.871 175.724 176.600 -0.007 0.000 1.015 345 E CA -0.826 55.560 56.400 -0.022 0.000 0.819 345 E CB 1.448 31.145 29.700 -0.004 0.000 1.081 345 E HN 0.671 nan 8.360 nan 0.000 0.397 346 V N 1.689 121.586 119.914 -0.028 0.000 2.713 346 V HA 0.438 4.558 4.120 0.000 0.000 0.307 346 V C 0.305 176.471 176.094 0.121 0.000 1.052 346 V CA -0.467 61.844 62.300 0.020 0.000 0.967 346 V CB 1.765 33.463 31.823 -0.208 0.000 1.019 346 V HN 0.814 nan 8.190 nan 0.000 0.459 347 E N 2.377 122.721 120.200 0.241 0.000 2.629 347 E HA 0.516 4.866 4.350 0.000 0.000 0.197 347 E C 0.859 177.537 176.600 0.129 0.000 0.955 347 E CA 1.206 57.689 56.400 0.139 0.000 1.191 347 E CB 1.057 30.812 29.700 0.092 0.000 1.175 347 E HN 1.119 nan 8.360 nan 0.000 0.501 348 G N 0.196 109.087 108.800 0.151 0.000 3.019 348 G HA2 0.018 3.978 3.960 0.000 0.000 0.125 348 G HA3 0.018 3.978 3.960 0.000 0.000 0.125 348 G C -1.180 173.700 174.900 -0.034 0.000 1.193 348 G CA -0.171 44.975 45.100 0.077 0.000 1.432 348 G HN 0.142 nan 8.290 nan 0.000 0.687 349 N N 1.574 120.211 118.700 -0.105 0.000 3.298 349 N HA 0.415 5.155 4.740 0.000 0.000 0.292 349 N C -0.261 175.075 175.510 -0.290 0.000 1.271 349 N CA 0.322 53.260 53.050 -0.187 0.000 1.184 349 N CB 1.472 39.900 38.487 -0.099 0.000 1.452 349 N HN 0.329 nan 8.380 nan 0.000 0.534 350 S N 0.651 115.997 115.700 -0.590 0.000 2.841 350 S HA 0.487 4.957 4.470 0.000 0.000 0.318 350 S C -1.269 172.859 174.600 -0.786 0.000 1.127 350 S CA -0.581 57.294 58.200 -0.542 0.000 0.883 350 S CB 1.421 64.437 63.200 -0.307 0.000 1.271 350 S HN 0.581 nan 8.310 nan 0.000 0.567 351 Q N 0.634 120.241 119.800 -0.322 0.000 2.423 351 Q HA 0.753 5.093 4.340 0.000 0.000 0.278 351 Q C -1.380 174.740 176.000 0.199 0.000 1.097 351 Q CA -1.068 54.704 55.803 -0.050 0.000 0.809 351 Q CB 1.456 30.177 28.738 -0.028 0.000 1.391 351 Q HN 0.581 nan 8.270 nan 0.000 0.428 352 L N -1.647 119.738 121.223 0.269 0.000 2.354 352 L HA 0.640 4.980 4.340 0.000 0.000 0.269 352 L C -0.813 176.124 176.870 0.112 0.000 1.005 352 L CA -0.825 54.129 54.840 0.189 0.000 0.819 352 L CB 2.187 44.343 42.059 0.160 0.000 1.311 352 L HN 0.769 nan 8.230 nan 0.000 0.423 353 Q N 2.817 122.665 119.800 0.079 0.000 2.333 353 Q HA 0.719 5.059 4.340 0.000 0.000 0.268 353 Q C -1.254 174.781 176.000 0.058 0.000 1.007 353 Q CA -0.724 55.120 55.803 0.069 0.000 0.810 353 Q CB 2.009 30.778 28.738 0.051 0.000 1.264 353 Q HN 0.833 nan 8.270 nan 0.000 0.452 354 I N -0.616 120.007 120.570 0.087 0.000 2.846 354 I HA 0.649 4.819 4.170 0.000 0.000 0.307 354 I C -0.673 175.515 176.117 0.119 0.000 1.053 354 I CA -0.811 60.539 61.300 0.083 0.000 1.050 354 I CB 2.485 40.545 38.000 0.100 0.000 1.239 354 I HN 0.248 nan 8.210 nan 0.000 0.439 355 S N 3.505 119.228 115.700 0.039 0.000 2.454 355 S HA 0.744 5.214 4.470 0.000 0.000 0.306 355 S C -0.743 173.940 174.600 0.138 0.000 1.100 355 S CA -0.526 57.681 58.200 0.011 0.000 1.087 355 S CB 0.929 64.033 63.200 -0.160 0.000 1.019 355 S HN 0.573 nan 8.310 nan 0.000 0.480 356 F N 0.026 120.062 119.950 0.143 0.000 2.588 356 F HA 0.874 5.401 4.527 0.000 0.000 0.314 356 F C -0.332 175.587 175.800 0.198 0.000 1.069 356 F CA -0.953 57.162 58.000 0.191 0.000 0.931 356 F CB 1.398 40.367 39.000 -0.053 0.000 1.260 356 F HN 0.415 nan 8.300 nan 0.000 0.465 357 S N 1.259 117.092 115.700 0.222 0.000 2.502 357 S HA 0.748 5.218 4.470 0.000 0.000 0.304 357 S C -0.994 173.629 174.600 0.039 0.000 1.097 357 S CA -0.184 57.960 58.200 -0.094 0.000 1.045 357 S CB 1.449 64.325 63.200 -0.541 0.000 1.019 357 S HN 1.097 nan 8.310 nan 0.000 0.481 358 T N 2.186 116.778 114.554 0.064 0.000 2.853 358 T HA 0.653 5.003 4.350 0.000 0.000 0.311 358 T C 0.173 174.925 174.700 0.086 0.000 1.307 358 T CA 0.191 62.333 62.100 0.070 0.000 1.019 358 T CB 1.283 70.204 68.868 0.088 0.000 1.264 358 T HN 0.717 nan 8.240 nan 0.000 0.497 359 A N 2.397 125.238 122.820 0.035 0.000 2.252 359 A HA 0.500 4.820 4.320 0.000 0.000 0.213 359 A C 0.344 177.844 177.584 -0.139 0.000 1.188 359 A CA 0.076 52.113 52.037 -0.000 0.000 0.863 359 A CB -0.133 18.855 19.000 -0.021 0.000 0.893 359 A HN 0.546 nan 8.150 nan 0.000 0.495 360 L N -0.074 121.094 121.223 -0.091 0.000 2.367 360 L HA 0.362 4.702 4.340 0.000 0.000 0.275 360 L C 1.572 178.337 176.870 -0.176 0.000 1.129 360 L CA 0.532 55.295 54.840 -0.130 0.000 0.839 360 L CB 1.186 43.228 42.059 -0.029 0.000 1.133 360 L HN 0.264 nan 8.230 nan 0.000 0.453 361 A N 1.928 124.584 122.820 -0.273 0.000 1.970 361 A HA 0.038 4.358 4.320 0.000 0.000 0.216 361 A C 0.991 178.555 177.584 -0.034 0.000 1.170 361 A CA 0.776 52.711 52.037 -0.171 0.000 0.645 361 A CB -0.055 18.839 19.000 -0.177 0.000 0.816 361 A HN 0.607 nan 8.150 nan 0.000 0.447 362 S N 0.368 116.056 115.700 -0.020 0.000 2.516 362 S HA 0.594 5.064 4.470 0.000 0.000 0.268 362 S C -0.329 174.304 174.600 0.055 0.000 1.251 362 S CA -0.171 58.043 58.200 0.023 0.000 1.153 362 S CB 0.956 64.167 63.200 0.018 0.000 1.009 362 S HN 0.625 nan 8.310 nan 0.000 0.479 363 A N 3.154 126.038 122.820 0.106 0.000 2.294 363 A HA 0.485 4.805 4.320 0.000 0.000 0.316 363 A C 0.095 177.802 177.584 0.205 0.000 1.359 363 A CA -0.573 51.565 52.037 0.169 0.000 0.956 363 A CB 0.302 19.435 19.000 0.222 0.000 1.155 363 A HN 0.654 nan 8.150 nan 0.000 0.544 364 E N 2.514 122.803 120.200 0.149 0.000 2.114 364 E HA 0.506 4.856 4.350 0.000 0.000 0.266 364 E C -1.360 175.256 176.600 0.028 0.000 0.896 364 E CA -0.202 56.219 56.400 0.034 0.000 0.750 364 E CB 1.269 31.068 29.700 0.166 0.000 1.121 364 E HN 0.632 nan 8.360 nan 0.000 0.413 365 F N -0.466 119.240 119.950 -0.406 0.000 2.613 365 F HA 0.627 5.154 4.527 0.000 0.000 0.314 365 F C -0.637 174.937 175.800 -0.376 0.000 1.075 365 F CA -1.457 56.354 58.000 -0.315 0.000 0.945 365 F CB 1.144 39.984 39.000 -0.267 0.000 1.310 365 F HN 0.029 nan 8.300 nan 0.000 0.467 366 R N 1.504 121.979 120.500 -0.042 0.000 2.393 366 R HA 0.730 5.070 4.340 0.000 0.000 0.310 366 R C -1.545 174.772 176.300 0.029 0.000 0.968 366 R CA -1.047 55.022 56.100 -0.051 0.000 0.867 366 R CB 2.179 32.507 30.300 0.047 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.278 123.182 119.914 -0.016 0.000 2.384 367 V HA 0.212 4.332 4.120 0.000 0.000 0.287 367 V C -0.182 175.932 176.094 0.034 0.000 1.020 367 V CA -0.676 61.644 62.300 0.034 0.000 0.850 367 V CB 1.445 33.282 31.823 0.024 0.000 0.987 367 V HN 0.693 nan 8.190 nan 0.000 0.436 368 Q N 3.888 123.728 119.800 0.067 0.000 2.390 368 Q HA 0.499 4.839 4.340 0.000 0.000 0.249 368 Q C -1.337 174.689 176.000 0.044 0.000 0.996 368 Q CA -0.359 55.481 55.803 0.062 0.000 0.899 368 Q CB 1.515 30.308 28.738 0.093 0.000 1.216 368 Q HN 0.651 nan 8.270 nan 0.000 0.465 369 V N 4.876 124.791 119.914 0.003 0.000 2.328 369 V HA 0.206 4.326 4.120 0.000 0.000 0.278 369 V C 0.753 176.819 176.094 -0.047 0.000 1.021 369 V CA -0.553 61.724 62.300 -0.039 0.000 0.838 369 V CB 0.134 31.901 31.823 -0.094 0.000 0.999 369 V HN 1.160 nan 8.190 nan 0.000 0.447 370 c N 3.969 122.546 118.600 -0.038 0.000 1.440 370 c HA -0.269 4.301 4.570 0.000 0.000 0.081 370 c C 2.190 176.274 174.090 -0.010 0.000 0.614 370 c CA 1.220 57.531 56.329 -0.031 0.000 0.721 370 c CB -1.563 40.919 42.510 -0.048 0.000 3.213 370 c HN 0.883 nan 8.230 nan 0.000 1.086 371 S N 0.091 115.786 115.700 -0.010 0.000 2.593 371 S HA 0.256 4.726 4.470 0.000 0.000 0.236 371 S C -0.164 174.439 174.600 0.004 0.000 0.991 371 S CA 0.494 58.693 58.200 -0.001 0.000 0.963 371 S CB 0.556 63.753 63.200 -0.006 0.000 0.865 371 S HN 0.782 nan 8.310 nan 0.000 0.488 372 T N 2.221 116.777 114.554 0.002 0.000 2.829 372 T HA 0.433 4.783 4.350 0.000 0.000 0.280 372 T C -0.524 174.184 174.700 0.014 0.000 0.999 372 T CA -0.571 61.534 62.100 0.008 0.000 0.983 372 T CB 1.832 70.705 68.868 0.008 0.000 0.968 372 T HN 0.105 nan 8.240 nan 0.000 0.446 373 Q N 1.244 121.057 119.800 0.021 0.000 2.230 373 Q HA 0.700 5.040 4.340 0.000 0.000 0.253 373 Q C -1.072 174.939 176.000 0.020 0.000 0.919 373 Q CA -0.763 55.055 55.803 0.025 0.000 0.908 373 Q CB 2.391 31.151 28.738 0.037 0.000 1.245 373 Q HN 0.443 nan 8.270 nan 0.000 0.437 374 V N 2.447 122.364 119.914 0.005 0.000 2.638 374 V HA 0.272 4.392 4.120 0.000 0.000 0.306 374 V C -1.436 174.627 176.094 -0.051 0.000 1.052 374 V CA -0.624 61.671 62.300 -0.008 0.000 0.885 374 V CB 1.764 33.578 31.823 -0.013 0.000 0.999 374 V HN 0.858 nan 8.190 nan 0.000 0.424 375 H N 5.297 124.294 119.070 -0.121 0.000 2.580 375 H HA 0.534 5.090 4.556 0.000 0.000 0.322 375 H C -0.571 174.584 175.328 -0.289 0.000 1.082 375 H CA 0.108 56.044 56.048 -0.186 0.000 1.383 375 H CB 0.787 30.474 29.762 -0.124 0.000 1.450 375 H HN 0.802 nan 8.280 nan 0.000 0.505 376 c N 4.848 122.870 118.600 -0.963 0.000 2.345 376 c HA 0.721 5.291 4.570 0.000 0.000 0.323 376 c C 0.002 173.559 174.090 -0.887 0.000 1.276 376 c CA -0.689 55.063 56.329 -0.962 0.000 1.543 376 c CB -0.089 41.481 42.510 -1.565 0.000 2.211 376 c HN 0.936 nan 8.230 nan 0.000 0.493 377 A N 2.737 125.337 122.820 -0.366 0.000 2.271 377 A HA 0.844 5.164 4.320 0.000 0.000 0.317 377 A C -0.215 177.340 177.584 -0.048 0.000 1.245 377 A CA -0.198 51.761 52.037 -0.131 0.000 0.857 377 A CB 0.522 19.531 19.000 0.015 0.000 1.175 377 A HN 1.267 nan 8.150 nan 0.000 0.512 378 A N 2.370 125.217 122.820 0.045 0.000 2.374 378 A HA 0.663 4.983 4.320 0.000 0.000 0.305 378 A C -0.502 177.152 177.584 0.116 0.000 1.053 378 A CA -0.454 51.678 52.037 0.158 0.000 0.726 378 A CB 0.914 20.146 19.000 0.388 0.000 1.229 378 A HN 0.816 nan 8.150 nan 0.000 0.431 379 E N 2.222 122.456 120.200 0.057 0.000 2.035 379 E HA 0.415 4.766 4.350 0.000 0.000 0.271 379 E C -1.060 175.414 176.600 -0.209 0.000 0.953 379 E CA -0.384 55.984 56.400 -0.054 0.000 0.777 379 E CB 0.393 30.063 29.700 -0.050 0.000 1.104 379 E HN 0.689 nan 8.360 nan 0.000 0.408 380 c N 5.122 123.649 118.600 -0.123 0.000 2.330 380 c HA 0.426 4.996 4.570 0.000 0.000 0.344 380 c C 0.110 174.132 174.090 -0.113 0.000 1.273 380 c CA -0.879 55.395 56.329 -0.091 0.000 1.879 380 c CB -0.080 42.517 42.510 0.144 0.000 2.376 380 c HN 0.705 nan 8.230 nan 0.000 0.534 381 H N 1.787 120.905 119.070 0.080 0.000 2.496 381 H HA 0.374 4.930 4.556 0.000 0.000 0.342 381 H C -2.339 172.770 175.328 -0.366 0.000 1.170 381 H CA -1.885 54.147 56.048 -0.025 0.000 1.274 381 H CB 0.637 30.381 29.762 -0.030 0.000 1.538 381 H HN 0.355 nan 8.280 nan 0.000 0.542 382 P HA 0.036 nan 4.420 nan 0.000 0.271 382 P C -1.926 175.205 177.300 -0.281 0.000 1.218 382 P CA -0.888 61.938 63.100 -0.457 0.000 0.780 382 P CB 0.684 32.319 31.700 -0.107 0.000 0.901 383 P HA 0.178 nan 4.420 nan 0.000 0.298 383 P C 0.197 177.455 177.300 -0.069 0.000 1.367 383 P CA 0.600 63.621 63.100 -0.132 0.000 0.821 383 P CB 0.449 32.084 31.700 -0.108 0.000 2.025 384 K N 0.931 121.306 120.400 -0.041 0.000 2.469 384 K HA 0.181 4.501 4.320 0.000 0.000 0.201 384 K C -0.368 176.233 176.600 0.002 0.000 1.028 384 K CA 0.325 56.602 56.287 -0.016 0.000 1.170 384 K CB -0.684 31.810 32.500 -0.010 0.000 0.874 384 K HN 0.562 nan 8.250 nan 0.000 0.507 385 D N -2.960 117.442 120.400 0.004 0.000 9.593 385 D HA -0.122 4.518 4.640 0.000 0.000 0.315 385 D C 0.455 176.809 176.300 0.090 0.000 2.772 385 D CA -0.488 53.555 54.000 0.071 0.000 2.542 385 D CB -0.340 40.504 40.800 0.074 0.000 1.603 385 D HN -0.023 nan 8.370 nan 0.000 0.884 386 H N -0.204 118.887 119.070 0.034 0.000 3.243 386 H HA -0.115 4.441 4.556 0.000 0.000 0.299 386 H C 0.923 176.249 175.328 -0.005 0.000 1.005 386 H CA 1.346 57.423 56.048 0.048 0.000 1.009 386 H CB -0.263 29.516 29.762 0.027 0.000 1.632 386 H HN 0.393 nan 8.280 nan 0.000 0.938 387 I N 1.058 121.709 120.570 0.136 0.000 3.303 387 I HA -0.259 3.911 4.170 0.000 0.000 0.340 387 I C 0.528 176.603 176.117 -0.069 0.000 1.050 387 I CA 0.939 62.244 61.300 0.009 0.000 1.841 387 I CB -0.591 37.407 38.000 -0.004 0.000 1.114 387 I HN 0.075 nan 8.210 nan 0.000 0.434 388 V N 5.530 125.344 119.914 -0.167 0.000 2.823 388 V HA 0.336 4.456 4.120 0.000 0.000 0.312 388 V C 0.447 176.334 176.094 -0.345 0.000 1.072 388 V CA -0.669 61.416 62.300 -0.358 0.000 0.937 388 V CB 2.204 33.668 31.823 -0.598 0.000 1.013 388 V HN 0.949 nan 8.190 nan 0.000 0.430 389 N N 2.124 120.614 118.700 -0.350 0.000 2.279 389 N HA 0.185 4.925 4.740 0.000 0.000 0.226 389 N C -0.701 174.776 175.510 -0.055 0.000 1.126 389 N CA -0.213 52.750 53.050 -0.145 0.000 0.846 389 N CB 0.022 38.489 38.487 -0.032 0.000 1.050 389 N HN 0.585 nan 8.380 nan 0.000 0.502 390 Y N -3.232 117.027 120.300 -0.069 0.000 2.553 390 Y HA 0.828 5.378 4.550 0.000 0.000 0.347 390 Y C -3.065 172.777 175.900 -0.098 0.000 1.019 390 Y CA -2.949 55.093 58.100 -0.096 0.000 1.032 390 Y CB 0.781 39.154 38.460 -0.146 0.000 1.284 390 Y HN -0.205 nan 8.280 nan 0.000 0.466 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.119 63.100 0.031 0.000 0.800 391 P CB 0.000 31.708 31.700 0.013 0.000 0.726