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 2vjq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGQLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.542 174.700 -0.263 0.000 1.109 2 T CA 0.000 62.029 62.100 -0.117 0.000 1.349 2 T CB 0.000 68.806 68.868 -0.103 0.000 0.612 3 K N 1.708 121.874 120.400 -0.389 0.000 2.156 3 K HA 0.534 4.855 4.320 0.002 0.000 0.250 3 K C -2.015 174.216 176.600 -0.614 0.000 0.955 3 K CA -2.548 53.257 56.287 -0.803 0.000 0.855 3 K CB 1.600 33.706 32.500 -0.658 0.000 1.101 3 K HN 0.243 nan 8.250 nan 0.000 0.434 4 P HA -0.161 nan 4.420 nan 0.000 0.216 4 P C 0.489 177.644 177.300 -0.242 0.000 1.153 4 P CA 1.403 64.254 63.100 -0.415 0.000 0.858 4 P CB 0.221 31.674 31.700 -0.412 0.000 0.789 5 L N -1.871 119.216 121.223 -0.227 0.000 2.741 5 L HA 0.191 4.532 4.340 0.002 0.000 0.237 5 L C 0.018 176.820 176.870 -0.113 0.000 1.178 5 L CA -0.427 54.336 54.840 -0.129 0.000 0.973 5 L CB -0.461 41.543 42.059 -0.092 0.000 1.255 5 L HN -0.150 nan 8.230 nan 0.000 0.498 6 D N 1.796 122.109 120.400 -0.145 0.000 2.520 6 D HA 0.191 4.832 4.640 0.002 0.000 0.243 6 D C 1.314 177.570 176.300 -0.073 0.000 1.160 6 D CA 1.552 55.488 54.000 -0.108 0.000 0.877 6 D CB 1.020 41.748 40.800 -0.120 0.000 1.150 6 D HN 0.378 nan 8.370 nan 0.000 0.494 7 G N 2.489 111.255 108.800 -0.056 0.000 2.176 7 G HA2 -0.229 3.732 3.960 0.002 0.000 0.253 7 G HA3 -0.229 3.732 3.960 0.002 0.000 0.253 7 G C 0.302 175.179 174.900 -0.038 0.000 0.979 7 G CA -0.442 44.633 45.100 -0.042 0.000 0.641 7 G HN 0.483 nan 8.290 nan 0.000 0.530 8 I N 1.806 122.351 120.570 -0.043 0.000 2.312 8 I HA 0.224 4.395 4.170 0.002 0.000 0.291 8 I C 0.290 176.385 176.117 -0.037 0.000 1.031 8 I CA -0.786 60.491 61.300 -0.038 0.000 1.293 8 I CB 0.954 38.930 38.000 -0.039 0.000 1.403 8 I HN 0.200 nan 8.210 nan 0.000 0.484 9 N N 6.747 125.428 118.700 -0.032 0.000 2.419 9 N HA 0.262 5.003 4.740 0.002 0.000 0.264 9 N C -1.232 174.259 175.510 -0.032 0.000 1.031 9 N CA -0.234 52.795 53.050 -0.034 0.000 0.951 9 N CB 1.552 40.020 38.487 -0.031 0.000 1.101 9 N HN 0.237 nan 8.380 nan 0.000 0.488 10 V N 4.558 124.448 119.914 -0.041 0.000 2.384 10 V HA 0.269 4.390 4.120 0.002 0.000 0.287 10 V C 0.043 176.096 176.094 -0.068 0.000 1.020 10 V CA -0.896 61.380 62.300 -0.040 0.000 0.850 10 V CB 1.313 33.112 31.823 -0.039 0.000 0.987 10 V HN 0.518 nan 8.190 nan 0.000 0.436 11 L N 4.790 125.973 121.223 -0.067 0.000 2.268 11 L HA 0.530 4.871 4.340 0.002 0.000 0.289 11 L C -0.288 176.460 176.870 -0.204 0.000 1.064 11 L CA 0.225 54.966 54.840 -0.165 0.000 0.824 11 L CB 0.657 42.642 42.059 -0.124 0.000 1.202 11 L HN 0.686 nan 8.230 nan 0.000 0.433 12 D N 3.920 124.154 120.400 -0.276 0.000 2.454 12 D HA 0.173 4.814 4.640 0.002 0.000 0.225 12 D C 0.272 176.431 176.300 -0.235 0.000 1.081 12 D CA -0.177 53.725 54.000 -0.164 0.000 0.864 12 D CB 0.305 41.045 40.800 -0.100 0.000 1.040 12 D HN 0.412 nan 8.370 nan 0.000 0.517 13 F N 0.987 120.899 119.950 -0.064 0.000 2.797 13 F HA 0.065 4.593 4.527 0.002 0.000 0.302 13 F C 1.644 177.322 175.800 -0.204 0.000 1.130 13 F CA -0.115 57.824 58.000 -0.102 0.000 1.387 13 F CB -0.142 38.783 39.000 -0.125 0.000 1.107 13 F HN 0.202 nan 8.300 nan 0.000 0.577 14 T N -0.996 113.566 114.554 0.014 0.000 2.860 14 T HA 0.416 4.767 4.350 0.002 0.000 0.299 14 T C -0.416 174.349 174.700 0.108 0.000 1.045 14 T CA -0.346 61.751 62.100 -0.005 0.000 1.071 14 T CB 0.834 69.679 68.868 -0.038 0.000 0.985 14 T HN 0.528 nan 8.240 nan 0.000 0.537 15 H N -1.503 117.495 119.070 -0.120 0.000 2.960 15 H HA 0.703 5.260 4.556 0.001 0.000 0.323 15 H C 0.057 175.306 175.328 -0.132 0.000 1.326 15 H CA -1.128 54.869 56.048 -0.086 0.000 1.124 15 H CB 0.750 30.489 29.762 -0.038 0.000 1.853 15 H HN 0.614 nan 8.280 nan 0.000 0.536 16 V N -1.615 118.160 119.914 -0.231 0.000 0.689 16 V HA -0.419 3.702 4.120 0.002 0.000 0.092 16 V C 1.401 177.220 176.094 -0.458 0.000 0.803 16 V CA 1.663 63.732 62.300 -0.385 0.000 3.103 16 V CB -1.829 29.782 31.823 -0.352 0.000 0.203 16 V HN 1.052 nan 8.190 nan 0.000 0.118 17 Q N -0.938 118.638 119.800 -0.373 0.000 2.580 17 Q HA 0.414 4.755 4.340 0.002 0.000 0.239 17 Q C 1.953 177.858 176.000 -0.159 0.000 0.873 17 Q CA 1.005 56.542 55.803 -0.443 0.000 0.951 17 Q CB 0.547 29.069 28.738 -0.359 0.000 1.172 17 Q HN 0.964 nan 8.270 nan 0.000 0.616 18 A N 0.905 123.662 122.820 -0.106 0.000 1.845 18 A HA -0.084 4.237 4.320 0.002 0.000 0.215 18 A C 2.139 179.710 177.584 -0.022 0.000 1.195 18 A CA 1.916 53.932 52.037 -0.035 0.000 0.616 18 A CB -1.524 17.442 19.000 -0.057 0.000 0.832 18 A HN 0.564 nan 8.150 nan 0.000 0.443 19 G N -0.080 108.680 108.800 -0.068 0.000 2.459 19 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 19 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 19 G C -0.259 174.625 174.900 -0.026 0.000 1.183 19 G CA 1.344 46.412 45.100 -0.054 0.000 0.776 19 G HN 0.489 nan 8.290 nan 0.000 0.552 20 P HA -0.072 nan 4.420 nan 0.000 0.216 20 P C 2.185 179.527 177.300 0.069 0.000 1.150 20 P CA 2.009 65.112 63.100 0.006 0.000 0.843 20 P CB -0.147 31.545 31.700 -0.014 0.000 0.787 21 A N -0.982 121.944 122.820 0.176 0.000 1.877 21 A HA -0.277 4.044 4.320 0.002 0.000 0.216 21 A C 2.500 180.092 177.584 0.014 0.000 1.186 21 A CA 1.921 54.059 52.037 0.169 0.000 0.620 21 A CB -1.854 17.312 19.000 0.276 0.000 0.822 21 A HN 0.309 nan 8.150 nan 0.000 0.443 22 C N -0.111 119.202 119.300 0.021 0.000 2.413 22 C HA -0.154 4.307 4.460 0.002 0.000 0.278 22 C C 3.249 178.215 174.990 -0.040 0.000 1.224 22 C CA 2.592 61.610 59.018 0.000 0.000 1.732 22 C CB -1.470 26.273 27.740 0.006 0.000 2.050 22 C HN 0.753 nan 8.230 nan 0.000 0.463 23 T N -1.308 113.216 114.554 -0.050 0.000 2.867 23 T HA -0.220 4.131 4.350 0.002 0.000 0.268 23 T C 1.880 176.500 174.700 -0.135 0.000 1.057 23 T CA 1.814 63.871 62.100 -0.071 0.000 1.136 23 T CB -0.708 68.126 68.868 -0.056 0.000 0.874 23 T HN 0.817 nan 8.240 nan 0.000 0.466 24 Q N -0.011 119.669 119.800 -0.200 0.000 2.061 24 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 24 Q C 2.325 177.923 176.000 -0.671 0.000 0.984 24 Q CA 1.676 57.227 55.803 -0.420 0.000 0.846 24 Q CB -0.263 28.190 28.738 -0.475 0.000 0.902 24 Q HN 0.491 nan 8.270 nan 0.000 0.421 25 M N -0.043 119.283 119.600 -0.457 0.000 2.175 25 M HA -0.085 4.396 4.480 0.002 0.000 0.264 25 M C 1.842 178.121 176.300 -0.035 0.000 1.063 25 M CA 1.565 56.698 55.300 -0.279 0.000 1.119 25 M CB -0.103 32.492 32.600 -0.009 0.000 1.377 25 M HN 0.287 nan 8.290 nan 0.000 0.415 26 M N -0.998 118.575 119.600 -0.046 0.000 2.108 26 M HA -0.146 4.335 4.480 0.002 0.000 0.261 26 M C 2.146 178.446 176.300 -0.001 0.000 1.066 26 M CA 1.826 57.119 55.300 -0.012 0.000 1.107 26 M CB -1.290 31.291 32.600 -0.031 0.000 1.356 26 M HN 0.506 nan 8.290 nan 0.000 0.406 27 G N 0.018 108.794 108.800 -0.040 0.000 2.418 27 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 27 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 27 G C 1.160 176.178 174.900 0.197 0.000 1.158 27 G CA 0.532 45.648 45.100 0.028 0.000 0.771 27 G HN 0.277 nan 8.290 nan 0.000 0.545 28 F N 0.835 120.813 119.950 0.046 0.000 2.202 28 F HA 0.090 4.618 4.527 0.002 0.000 0.301 28 F C 2.357 178.224 175.800 0.113 0.000 1.082 28 F CA 0.146 58.195 58.000 0.082 0.000 1.313 28 F CB -0.668 38.398 39.000 0.111 0.000 1.024 28 F HN 0.067 nan 8.300 nan 0.000 0.495 29 L N -0.955 120.431 121.223 0.271 0.000 2.627 29 L HA 0.254 4.595 4.340 0.002 0.000 0.232 29 L C 1.598 178.408 176.870 -0.100 0.000 1.150 29 L CA 0.746 55.641 54.840 0.091 0.000 0.917 29 L CB -0.724 41.375 42.059 0.067 0.000 1.104 29 L HN 0.392 nan 8.230 nan 0.000 0.445 30 G N -0.326 108.459 108.800 -0.026 0.000 2.201 30 G HA2 -0.204 3.757 3.960 0.002 0.000 0.212 30 G HA3 -0.204 3.757 3.960 0.002 0.000 0.212 30 G C 0.442 175.310 174.900 -0.054 0.000 0.994 30 G CA -0.150 44.905 45.100 -0.074 0.000 0.644 30 G HN 0.441 nan 8.290 nan 0.000 0.508 31 A N 0.211 123.008 122.820 -0.037 0.000 2.483 31 A HA 0.506 4.827 4.320 0.002 0.000 0.238 31 A C 0.607 178.170 177.584 -0.035 0.000 1.070 31 A CA 0.649 52.662 52.037 -0.040 0.000 0.770 31 A CB 0.112 19.090 19.000 -0.036 0.000 1.008 31 A HN 0.758 nan 8.150 nan 0.000 0.497 32 N N 2.305 120.980 118.700 -0.042 0.000 2.482 32 N HA 0.297 5.037 4.740 0.002 0.000 0.242 32 N C -1.098 174.379 175.510 -0.055 0.000 1.100 32 N CA -0.379 52.642 53.050 -0.048 0.000 0.946 32 N CB 0.317 38.777 38.487 -0.046 0.000 1.227 32 N HN 0.303 nan 8.380 nan 0.000 0.508 33 V N 5.811 125.689 119.914 -0.060 0.000 2.364 33 V HA 0.319 4.440 4.120 0.002 0.000 0.272 33 V C 0.392 176.436 176.094 -0.083 0.000 1.036 33 V CA -0.518 61.741 62.300 -0.068 0.000 0.880 33 V CB 0.937 32.722 31.823 -0.063 0.000 0.991 33 V HN 0.543 nan 8.190 nan 0.000 0.460 34 I N 5.229 125.743 120.570 -0.093 0.000 2.330 34 I HA 0.362 4.533 4.170 0.002 0.000 0.286 34 I C 0.332 176.376 176.117 -0.121 0.000 1.025 34 I CA -0.335 60.905 61.300 -0.101 0.000 1.197 34 I CB 1.051 38.989 38.000 -0.103 0.000 1.358 34 I HN 0.513 nan 8.210 nan 0.000 0.467 35 K N 7.373 127.726 120.400 -0.077 0.000 2.284 35 K HA 0.331 4.652 4.320 0.002 0.000 0.287 35 K C -0.462 176.094 176.600 -0.073 0.000 1.081 35 K CA -0.658 55.591 56.287 -0.064 0.000 0.910 35 K CB 0.610 33.119 32.500 0.015 0.000 1.088 35 K HN 0.448 nan 8.250 nan 0.000 0.478 36 I N 4.631 125.102 120.570 -0.164 0.000 2.379 36 I HA 0.130 4.301 4.170 0.002 0.000 0.290 36 I C 0.302 176.408 176.117 -0.018 0.000 1.063 36 I CA 0.174 61.391 61.300 -0.139 0.000 1.351 36 I CB 0.590 38.404 38.000 -0.309 0.000 1.410 36 I HN 0.643 nan 8.210 nan 0.000 0.505 37 E N 5.386 125.594 120.200 0.013 0.000 2.212 37 E HA 0.366 4.717 4.350 0.002 0.000 0.268 37 E C -0.199 176.420 176.600 0.031 0.000 0.902 37 E CA -1.080 55.341 56.400 0.034 0.000 0.779 37 E CB 2.523 32.245 29.700 0.036 0.000 1.172 37 E HN 0.350 nan 8.360 nan 0.000 0.409 38 R N 2.657 123.174 120.500 0.028 0.000 2.484 38 R HA 0.013 4.354 4.340 0.002 0.000 0.293 38 R C 0.127 176.431 176.300 0.006 0.000 1.023 38 R CA 0.035 56.147 56.100 0.019 0.000 1.037 38 R CB 0.379 30.682 30.300 0.005 0.000 0.951 38 R HN 0.483 nan 8.270 nan 0.000 0.418 39 R N 2.565 123.068 120.500 0.007 0.000 2.504 39 R HA -0.088 4.253 4.340 0.002 0.000 0.291 39 R C 0.778 177.077 176.300 -0.001 0.000 0.974 39 R CA 1.600 57.702 56.100 0.002 0.000 1.077 39 R CB 0.113 30.414 30.300 0.001 0.000 0.926 39 R HN 0.967 nan 8.270 nan 0.000 0.407 40 G N 1.797 110.595 108.800 -0.004 0.000 2.241 40 G HA2 -0.358 3.603 3.960 0.002 0.000 0.244 40 G HA3 -0.358 3.603 3.960 0.002 0.000 0.244 40 G C 0.493 175.382 174.900 -0.017 0.000 0.998 40 G CA 0.572 45.667 45.100 -0.007 0.000 0.621 40 G HN 0.745 nan 8.290 nan 0.000 0.519 41 S N -1.285 114.402 115.700 -0.021 0.000 3.265 41 S HA 0.565 5.036 4.470 0.002 0.000 0.259 41 S C 2.035 176.609 174.600 -0.044 0.000 1.089 41 S CA 1.409 59.592 58.200 -0.030 0.000 0.811 41 S CB 0.688 63.877 63.200 -0.019 0.000 0.858 41 S HN 2.482 nan 8.310 nan 0.000 0.452 42 G N 2.365 111.147 108.800 -0.031 0.000 2.645 42 G HA2 -0.178 3.783 3.960 0.002 0.000 0.246 42 G HA3 -0.178 3.783 3.960 0.002 0.000 0.246 42 G C -0.797 174.091 174.900 -0.019 0.000 1.322 42 G CA 0.012 45.095 45.100 -0.028 0.000 0.898 42 G HN 0.623 nan 8.290 nan 0.000 0.573 43 D N 0.849 121.258 120.400 0.016 0.000 2.487 43 D HA 0.231 4.872 4.640 0.002 0.000 0.243 43 D C 2.010 178.327 176.300 0.028 0.000 1.154 43 D CA 0.484 54.532 54.000 0.081 0.000 0.876 43 D CB 0.696 41.628 40.800 0.221 0.000 1.161 43 D HN 0.639 nan 8.370 nan 0.000 0.478 44 M N 2.350 121.979 119.600 0.048 0.000 2.267 44 M HA -0.178 4.303 4.480 0.002 0.000 0.263 44 M C 1.750 178.025 176.300 -0.042 0.000 1.063 44 M CA 2.063 57.367 55.300 0.007 0.000 1.090 44 M CB -1.356 31.265 32.600 0.035 0.000 1.392 44 M HN 0.314 nan 8.290 nan 0.000 0.422 45 T N -1.833 112.665 114.554 -0.093 0.000 2.881 45 T HA -0.061 4.290 4.350 0.002 0.000 0.270 45 T C 1.856 176.574 174.700 0.030 0.000 1.068 45 T CA 1.350 63.345 62.100 -0.175 0.000 1.131 45 T CB -0.551 68.047 68.868 -0.450 0.000 0.871 45 T HN 0.579 nan 8.240 nan 0.000 0.479 46 R N 1.050 121.540 120.500 -0.017 0.000 2.103 46 R HA -0.022 4.319 4.340 0.002 0.000 0.242 46 R C 2.612 178.880 176.300 -0.053 0.000 1.142 46 R CA 1.556 57.561 56.100 -0.159 0.000 0.960 46 R CB -0.617 29.454 30.300 -0.382 0.000 0.858 46 R HN 0.571 nan 8.270 nan 0.000 0.439 47 G N -0.247 108.535 108.800 -0.031 0.000 3.233 47 G HA2 -0.049 3.912 3.960 0.002 0.000 0.234 47 G HA3 -0.049 3.912 3.960 0.002 0.000 0.234 47 G C -0.050 174.870 174.900 0.032 0.000 1.137 47 G CA -0.408 44.689 45.100 -0.005 0.000 0.763 47 G HN 0.184 nan 8.290 nan 0.000 0.549 48 Q N 0.853 120.692 119.800 0.065 0.000 2.322 48 Q HA 0.483 4.824 4.340 0.002 0.000 0.256 48 Q C 0.430 176.518 176.000 0.145 0.000 0.960 48 Q CA -0.592 55.279 55.803 0.113 0.000 0.934 48 Q CB 0.216 29.053 28.738 0.164 0.000 1.200 48 Q HN 0.208 nan 8.270 nan 0.000 0.435 49 L N 3.659 124.940 121.223 0.096 0.000 3.660 49 L HA -0.315 4.026 4.340 0.002 0.000 0.440 49 L C -0.297 176.618 176.870 0.075 0.000 1.262 49 L CA 0.197 55.083 54.840 0.076 0.000 0.837 49 L CB -1.463 40.637 42.059 0.069 0.000 1.689 49 L HN 0.795 nan 8.230 nan 0.000 0.890 50 Q N 0.938 120.777 119.800 0.064 0.000 2.395 50 Q HA -0.003 4.338 4.340 0.002 0.000 0.271 50 Q C 1.341 177.368 176.000 0.044 0.000 1.026 50 Q CA 0.671 56.507 55.803 0.055 0.000 0.900 50 Q CB 0.599 29.359 28.738 0.038 0.000 1.266 50 Q HN 0.430 nan 8.270 nan 0.000 0.430 51 D N 1.041 121.467 120.400 0.043 0.000 2.366 51 D HA 0.011 4.652 4.640 0.002 0.000 0.205 51 D C -0.101 176.218 176.300 0.032 0.000 1.022 51 D CA 0.498 54.520 54.000 0.037 0.000 0.868 51 D CB 0.647 41.471 40.800 0.041 0.000 0.953 51 D HN 0.198 nan 8.370 nan 0.000 0.514 52 K N 1.213 121.631 120.400 0.031 0.000 2.443 52 K HA 0.388 4.709 4.320 0.002 0.000 0.252 52 K C -2.880 173.732 176.600 0.021 0.000 0.933 52 K CA -2.002 54.301 56.287 0.026 0.000 0.792 52 K CB 2.839 35.356 32.500 0.028 0.000 1.185 52 K HN -0.185 nan 8.250 nan 0.000 0.425 53 P HA -0.070 nan 4.420 nan 0.000 0.264 53 P C -0.082 177.221 177.300 0.007 0.000 1.193 53 P CA 0.525 63.631 63.100 0.011 0.000 0.763 53 P CB 0.280 31.986 31.700 0.009 0.000 0.810 54 N N 0.300 119.000 118.700 0.001 0.000 2.741 54 N HA -0.163 4.578 4.740 0.002 0.000 0.251 54 N C -1.169 174.336 175.510 -0.009 0.000 1.112 54 N CA 0.143 53.188 53.050 -0.007 0.000 0.750 54 N CB -0.535 37.948 38.487 -0.007 0.000 1.119 54 N HN 0.126 nan 8.380 nan 0.000 0.561 55 V N 1.104 121.018 119.914 -0.000 0.000 2.555 55 V HA 0.286 4.407 4.120 0.002 0.000 0.302 55 V C 0.061 176.157 176.094 0.003 0.000 1.038 55 V CA -0.871 61.432 62.300 0.005 0.000 0.887 55 V CB 1.791 33.627 31.823 0.022 0.000 0.991 55 V HN 0.062 nan 8.190 nan 0.000 0.434 56 D N 2.884 123.278 120.400 -0.010 0.000 2.533 56 D HA 0.074 4.715 4.640 0.002 0.000 0.236 56 D C 0.716 177.061 176.300 0.074 0.000 1.137 56 D CA 0.403 54.392 54.000 -0.018 0.000 0.867 56 D CB 1.052 41.826 40.800 -0.043 0.000 1.170 56 D HN 0.750 nan 8.370 nan 0.000 0.474 57 S N 1.811 117.575 115.700 0.107 0.000 2.596 57 S HA 0.086 4.557 4.470 0.002 0.000 0.260 57 S C 1.587 176.287 174.600 0.165 0.000 1.336 57 S CA -0.665 57.617 58.200 0.136 0.000 0.993 57 S CB 0.729 64.031 63.200 0.171 0.000 0.923 57 S HN 0.453 nan 8.310 nan 0.000 0.567 58 L N 0.415 121.707 121.223 0.115 0.000 2.201 58 L HA -0.056 4.285 4.340 0.002 0.000 0.212 58 L C 2.292 179.293 176.870 0.219 0.000 1.105 58 L CA 1.321 56.203 54.840 0.070 0.000 0.775 58 L CB -0.605 41.478 42.059 0.041 0.000 0.913 58 L HN 0.839 nan 8.230 nan 0.000 0.440 59 Y N -0.357 120.022 120.300 0.132 0.000 2.097 59 Y HA -0.412 4.139 4.550 0.001 0.000 0.282 59 Y C 2.590 178.638 175.900 0.248 0.000 1.152 59 Y CA 1.678 59.890 58.100 0.186 0.000 1.136 59 Y CB -0.104 38.415 38.460 0.098 0.000 0.975 59 Y HN 0.155 nan 8.280 nan 0.000 0.498 60 F N 1.043 121.120 119.950 0.212 0.000 2.084 60 F HA -0.241 4.287 4.527 0.002 0.000 0.296 60 F C 2.733 178.621 175.800 0.147 0.000 1.111 60 F CA 2.241 60.304 58.000 0.104 0.000 1.224 60 F CB -0.774 38.246 39.000 0.032 0.000 0.991 60 F HN 0.083 nan 8.300 nan 0.000 0.471 61 T N -1.427 113.184 114.554 0.095 0.000 2.867 61 T HA -0.211 4.140 4.350 0.002 0.000 0.268 61 T C 1.816 176.484 174.700 -0.052 0.000 1.057 61 T CA 1.614 63.669 62.100 -0.074 0.000 1.136 61 T CB -0.604 68.129 68.868 -0.225 0.000 0.874 61 T HN 0.399 nan 8.240 nan 0.000 0.466 62 M N -0.475 119.140 119.600 0.025 0.000 2.595 62 M HA 0.304 4.785 4.480 0.002 0.000 0.248 62 M C 0.589 176.775 176.300 -0.189 0.000 1.119 62 M CA 0.800 56.113 55.300 0.022 0.000 1.079 62 M CB -0.033 32.575 32.600 0.013 0.000 1.472 62 M HN 0.219 nan 8.290 nan 0.000 0.501 63 F N -0.756 119.152 119.950 -0.070 0.000 2.706 63 F HA 0.226 4.754 4.527 0.002 0.000 0.313 63 F C 1.028 176.672 175.800 -0.259 0.000 1.096 63 F CA -0.007 57.917 58.000 -0.126 0.000 1.219 63 F CB 0.419 39.370 39.000 -0.081 0.000 1.051 63 F HN 0.104 nan 8.300 nan 0.000 0.568 64 N N -0.910 117.649 118.700 -0.236 0.000 2.307 64 N HA 0.132 4.873 4.740 0.002 0.000 0.248 64 N C -0.560 174.854 175.510 -0.160 0.000 1.322 64 N CA 0.088 52.929 53.050 -0.349 0.000 0.861 64 N CB 0.486 38.414 38.487 -0.932 0.000 1.303 64 N HN 0.012 nan 8.380 nan 0.000 0.498 65 C N 1.326 120.623 119.300 -0.005 0.000 2.700 65 C HA 0.077 4.538 4.460 0.002 0.000 0.397 65 C C 1.338 176.416 174.990 0.146 0.000 1.301 65 C CA 0.164 59.270 59.018 0.146 0.000 2.219 65 C CB -0.623 27.301 27.740 0.307 0.000 2.699 65 C HN 0.574 nan 8.230 nan 0.000 0.669 66 N N 0.332 119.126 118.700 0.157 0.000 2.735 66 N HA -0.170 4.571 4.740 0.002 0.000 0.248 66 N C -1.008 174.518 175.510 0.027 0.000 1.083 66 N CA 1.202 54.326 53.050 0.123 0.000 0.703 66 N CB -0.942 37.699 38.487 0.256 0.000 1.005 66 N HN 0.739 nan 8.380 nan 0.000 0.550 67 K N -0.056 120.345 120.400 0.000 0.000 2.482 67 K HA 0.551 4.872 4.320 0.002 0.000 0.257 67 K C -0.285 176.262 176.600 -0.088 0.000 0.969 67 K CA -0.802 55.460 56.287 -0.041 0.000 0.842 67 K CB 2.459 34.943 32.500 -0.026 0.000 1.359 67 K HN -0.015 nan 8.250 nan 0.000 0.441 68 R N 0.433 120.836 120.500 -0.163 0.000 2.664 68 R HA 0.352 4.693 4.340 0.002 0.000 0.286 68 R C -0.719 175.596 176.300 0.024 0.000 0.967 68 R CA -0.699 55.225 56.100 -0.295 0.000 0.933 68 R CB 2.084 32.040 30.300 -0.574 0.000 1.146 68 R HN 0.481 nan 8.270 nan 0.000 0.468 69 S N 2.813 118.676 115.700 0.272 0.000 2.437 69 S HA 0.474 4.945 4.470 0.002 0.000 0.305 69 S C -0.578 174.115 174.600 0.155 0.000 1.109 69 S CA -0.722 57.595 58.200 0.195 0.000 1.099 69 S CB 0.553 63.879 63.200 0.211 0.000 1.004 69 S HN 0.527 nan 8.310 nan 0.000 0.475 70 I N 3.838 124.449 120.570 0.070 0.000 2.465 70 I HA 0.505 4.676 4.170 0.002 0.000 0.291 70 I C -0.447 175.679 176.117 0.016 0.000 1.014 70 I CA -0.568 60.756 61.300 0.040 0.000 1.093 70 I CB 1.586 39.591 38.000 0.008 0.000 1.267 70 I HN 0.637 nan 8.210 nan 0.000 0.431 71 E N 6.327 126.534 120.200 0.012 0.000 2.301 71 E HA 0.497 4.848 4.350 0.002 0.000 0.275 71 E C -1.422 175.169 176.600 -0.015 0.000 1.030 71 E CA -0.572 55.829 56.400 0.002 0.000 0.852 71 E CB 1.944 31.647 29.700 0.004 0.000 1.060 71 E HN 0.339 nan 8.360 nan 0.000 0.401 72 L N 2.809 124.030 121.223 -0.003 0.000 2.543 72 L HA 0.226 4.567 4.340 0.002 0.000 0.265 72 L C -1.637 175.243 176.870 0.017 0.000 0.945 72 L CA -0.539 54.302 54.840 0.001 0.000 0.869 72 L CB 2.042 44.107 42.059 0.010 0.000 1.294 72 L HN 0.365 nan 8.230 nan 0.000 0.405 73 D N 4.755 125.162 120.400 0.012 0.000 2.380 73 D HA 0.264 4.905 4.640 0.002 0.000 0.230 73 D C 0.734 177.056 176.300 0.037 0.000 1.154 73 D CA -0.057 53.954 54.000 0.019 0.000 0.859 73 D CB 0.968 41.773 40.800 0.008 0.000 1.045 73 D HN 0.616 nan 8.370 nan 0.000 0.495 74 M N 2.401 122.032 119.600 0.051 0.000 2.558 74 M HA 0.019 4.500 4.480 0.002 0.000 0.255 74 M C 1.587 177.929 176.300 0.070 0.000 1.113 74 M CA 0.498 55.848 55.300 0.083 0.000 1.097 74 M CB 0.354 33.017 32.600 0.104 0.000 1.426 74 M HN 0.175 nan 8.290 nan 0.000 0.488 75 K N 0.219 120.639 120.400 0.033 0.000 2.365 75 K HA -0.018 4.303 4.320 0.002 0.000 0.199 75 K C 0.863 177.477 176.600 0.024 0.000 1.045 75 K CA 0.801 57.099 56.287 0.019 0.000 0.962 75 K CB -0.207 32.293 32.500 0.000 0.000 0.759 75 K HN 0.389 nan 8.250 nan 0.000 0.469 76 T N -1.289 113.284 114.554 0.031 0.000 2.909 76 T HA 0.168 4.519 4.350 0.002 0.000 0.289 76 T C -2.146 172.577 174.700 0.039 0.000 1.005 76 T CA -2.031 60.085 62.100 0.027 0.000 1.084 76 T CB 1.471 70.352 68.868 0.021 0.000 0.975 76 T HN -0.241 nan 8.240 nan 0.000 0.509 77 P HA -0.078 nan 4.420 nan 0.000 0.216 77 P C 1.155 178.484 177.300 0.048 0.000 1.150 77 P CA 1.027 64.147 63.100 0.032 0.000 0.837 77 P CB 0.098 31.807 31.700 0.015 0.000 0.786 78 E N -0.732 119.491 120.200 0.039 0.000 2.106 78 E HA -0.068 4.283 4.350 0.002 0.000 0.192 78 E C 2.296 178.929 176.600 0.054 0.000 0.984 78 E CA 1.426 57.849 56.400 0.039 0.000 0.806 78 E CB -1.326 28.386 29.700 0.021 0.000 0.750 78 E HN 0.212 nan 8.360 nan 0.000 0.458 79 G N 1.269 110.104 108.800 0.058 0.000 2.421 79 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 79 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 79 G C 1.346 176.327 174.900 0.136 0.000 1.171 79 G CA 0.881 46.026 45.100 0.075 0.000 0.775 79 G HN 0.169 nan 8.290 nan 0.000 0.543 80 K N 0.200 120.708 120.400 0.180 0.000 2.097 80 K HA -0.092 4.229 4.320 0.002 0.000 0.206 80 K C 2.358 179.148 176.600 0.317 0.000 1.049 80 K CA 1.325 57.809 56.287 0.328 0.000 0.933 80 K CB -0.072 32.576 32.500 0.247 0.000 0.717 80 K HN 0.315 nan 8.250 nan 0.000 0.442 81 E N 1.618 121.926 120.200 0.181 0.000 2.077 81 E HA -0.137 4.214 4.350 0.002 0.000 0.193 81 E C 1.787 178.465 176.600 0.129 0.000 0.989 81 E CA 1.158 57.646 56.400 0.146 0.000 0.800 81 E CB -0.249 29.504 29.700 0.088 0.000 0.746 81 E HN 0.218 nan 8.360 nan 0.000 0.452 82 L N -0.059 121.224 121.223 0.100 0.000 2.046 82 L HA -0.146 4.195 4.340 0.002 0.000 0.208 82 L C 2.599 179.508 176.870 0.065 0.000 1.077 82 L CA 0.994 55.872 54.840 0.064 0.000 0.747 82 L CB -0.422 41.658 42.059 0.035 0.000 0.896 82 L HN 0.226 nan 8.230 nan 0.000 0.432 83 L N -0.475 120.803 121.223 0.091 0.000 2.042 83 L HA -0.255 4.086 4.340 0.002 0.000 0.210 83 L C 2.570 179.476 176.870 0.059 0.000 1.076 83 L CA 1.429 56.286 54.840 0.027 0.000 0.749 83 L CB -0.519 41.486 42.059 -0.090 0.000 0.893 83 L HN 0.329 nan 8.230 nan 0.000 0.432 84 E N -0.359 119.968 120.200 0.212 0.000 2.085 84 E HA -0.277 4.074 4.350 0.002 0.000 0.194 84 E C 2.232 178.889 176.600 0.095 0.000 0.994 84 E CA 1.295 57.827 56.400 0.220 0.000 0.801 84 E CB -0.080 29.780 29.700 0.266 0.000 0.743 84 E HN 0.592 nan 8.360 nan 0.000 0.453 85 Q N -0.118 119.725 119.800 0.073 0.000 2.119 85 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 85 Q C 2.177 178.187 176.000 0.017 0.000 0.972 85 Q CA 1.148 56.974 55.803 0.037 0.000 0.847 85 Q CB -0.045 28.713 28.738 0.033 0.000 0.903 85 Q HN 0.337 nan 8.270 nan 0.000 0.433 86 M N 0.004 119.610 119.600 0.010 0.000 2.200 86 M HA -0.112 4.369 4.480 0.002 0.000 0.265 86 M C 2.074 178.368 176.300 -0.010 0.000 1.066 86 M CA 1.204 56.495 55.300 -0.014 0.000 1.127 86 M CB -0.167 32.407 32.600 -0.043 0.000 1.379 86 M HN 0.201 nan 8.290 nan 0.000 0.420 87 I N 0.367 120.940 120.570 0.005 0.000 2.286 87 I HA -0.302 3.869 4.170 0.002 0.000 0.248 87 I C 2.203 178.324 176.117 0.006 0.000 1.115 87 I CA 1.397 62.707 61.300 0.016 0.000 1.392 87 I CB -0.331 37.685 38.000 0.027 0.000 1.065 87 I HN 0.268 nan 8.210 nan 0.000 0.418 88 K N 0.589 120.990 120.400 0.000 0.000 2.211 88 K HA -0.111 4.210 4.320 0.002 0.000 0.203 88 K C 1.707 178.301 176.600 -0.009 0.000 1.050 88 K CA 0.907 57.188 56.287 -0.010 0.000 0.945 88 K CB 0.031 32.526 32.500 -0.008 0.000 0.732 88 K HN 0.304 nan 8.250 nan 0.000 0.451 89 K N 0.067 120.463 120.400 -0.008 0.000 2.367 89 K HA 0.156 4.477 4.320 0.002 0.000 0.194 89 K C 0.354 176.946 176.600 -0.014 0.000 1.027 89 K CA -0.101 56.179 56.287 -0.012 0.000 1.075 89 K CB 0.877 33.369 32.500 -0.013 0.000 0.845 89 K HN 0.007 nan 8.250 nan 0.000 0.529 90 A N 1.550 124.366 122.820 -0.008 0.000 2.340 90 A HA 0.119 4.440 4.320 0.002 0.000 0.268 90 A C 0.301 177.887 177.584 0.003 0.000 1.100 90 A CA -0.355 51.680 52.037 -0.004 0.000 0.803 90 A CB 0.495 19.500 19.000 0.009 0.000 1.043 90 A HN 0.058 nan 8.150 nan 0.000 0.488 91 D N 0.080 120.479 120.400 -0.002 0.000 2.262 91 D HA 0.135 4.776 4.640 0.002 0.000 0.212 91 D C -0.136 176.175 176.300 0.019 0.000 0.964 91 D CA 1.332 55.332 54.000 -0.001 0.000 0.875 91 D CB 0.525 41.314 40.800 -0.019 0.000 0.996 91 D HN 0.271 nan 8.370 nan 0.000 0.497 92 V N 1.482 121.409 119.914 0.022 0.000 2.760 92 V HA 0.355 4.476 4.120 0.002 0.000 0.309 92 V C -0.468 175.662 176.094 0.059 0.000 1.077 92 V CA -0.634 61.689 62.300 0.038 0.000 0.910 92 V CB 2.332 34.165 31.823 0.016 0.000 1.008 92 V HN -0.072 nan 8.190 nan 0.000 0.424 93 M N 4.127 123.789 119.600 0.103 0.000 2.205 93 M HA 0.684 5.165 4.480 0.002 0.000 0.344 93 M C -1.072 175.317 176.300 0.148 0.000 1.085 93 M CA -0.664 54.740 55.300 0.175 0.000 1.001 93 M CB 2.025 34.776 32.600 0.252 0.000 1.626 93 M HN 0.431 nan 8.290 nan 0.000 0.442 94 V N 2.526 122.545 119.914 0.174 0.000 2.540 94 V HA 0.651 4.772 4.120 0.002 0.000 0.302 94 V C -0.706 175.469 176.094 0.136 0.000 1.035 94 V CA -0.627 61.733 62.300 0.101 0.000 0.873 94 V CB 1.741 33.587 31.823 0.038 0.000 0.992 94 V HN 0.921 nan 8.190 nan 0.000 0.428 95 E N 2.722 122.932 120.200 0.016 0.000 2.413 95 E HA 0.509 4.860 4.350 0.002 0.000 0.277 95 E C -0.681 175.825 176.600 -0.158 0.000 0.958 95 E CA -0.918 55.408 56.400 -0.124 0.000 0.779 95 E CB 1.711 31.305 29.700 -0.178 0.000 1.278 95 E HN 0.548 nan 8.360 nan 0.000 0.456 96 N N 1.666 120.199 118.700 -0.278 0.000 2.536 96 N HA 0.162 4.903 4.740 0.002 0.000 0.286 96 N C -1.023 174.435 175.510 -0.088 0.000 1.577 96 N CA -0.426 52.526 53.050 -0.164 0.000 0.883 96 N CB 0.063 38.444 38.487 -0.177 0.000 1.390 96 N HN 0.286 nan 8.380 nan 0.000 0.491 97 F N 1.289 121.294 119.950 0.093 0.000 2.435 97 F HA 0.377 4.904 4.527 0.002 0.000 0.316 97 F C 2.020 177.856 175.800 0.061 0.000 1.220 97 F CA -0.413 57.649 58.000 0.105 0.000 1.241 97 F CB 0.433 39.464 39.000 0.053 0.000 1.234 97 F HN -0.007 nan 8.300 nan 0.000 0.569 98 G N 0.609 109.582 108.800 0.289 0.000 2.690 98 G HA2 0.252 4.213 3.960 0.002 0.000 0.239 98 G HA3 0.252 4.213 3.960 0.002 0.000 0.239 98 G C -2.713 172.271 174.900 0.140 0.000 1.233 98 G CA -1.061 44.139 45.100 0.167 0.000 0.847 98 G HN 0.283 nan 8.290 nan 0.000 0.588 99 P HA 0.192 nan 4.420 nan 0.000 0.263 99 P C 1.011 178.360 177.300 0.083 0.000 1.195 99 P CA 1.377 64.533 63.100 0.093 0.000 0.762 99 P CB 0.895 32.652 31.700 0.095 0.000 0.799 100 G N 3.090 111.936 108.800 0.076 0.000 2.267 100 G HA2 -0.384 3.577 3.960 0.002 0.000 0.257 100 G HA3 -0.384 3.577 3.960 0.002 0.000 0.257 100 G C 1.295 176.222 174.900 0.045 0.000 0.998 100 G CA 0.609 45.745 45.100 0.060 0.000 0.620 100 G HN 0.659 nan 8.290 nan 0.000 0.529 101 A N -0.067 122.781 122.820 0.047 0.000 1.927 101 A HA 0.112 4.433 4.320 0.002 0.000 0.220 101 A C 2.383 179.930 177.584 -0.061 0.000 1.185 101 A CA 2.467 54.491 52.037 -0.021 0.000 0.639 101 A CB -0.354 18.637 19.000 -0.014 0.000 0.820 101 A HN 1.283 nan 8.150 nan 0.000 0.451 102 L N -0.369 120.865 121.223 0.018 0.000 2.156 102 L HA -0.097 4.244 4.340 0.002 0.000 0.208 102 L C 1.585 178.513 176.870 0.097 0.000 1.095 102 L CA 2.121 56.979 54.840 0.030 0.000 0.770 102 L CB -0.477 41.619 42.059 0.062 0.000 0.914 102 L HN 0.323 nan 8.230 nan 0.000 0.439 103 D N -0.462 119.989 120.400 0.085 0.000 2.097 103 D HA -0.156 4.485 4.640 0.002 0.000 0.195 103 D C 2.277 178.594 176.300 0.029 0.000 0.989 103 D CA 1.204 55.250 54.000 0.078 0.000 0.827 103 D CB -0.135 40.704 40.800 0.065 0.000 0.966 103 D HN 0.289 nan 8.370 nan 0.000 0.456 104 R N -0.157 120.347 120.500 0.007 0.000 2.152 104 R HA 0.028 4.369 4.340 0.002 0.000 0.232 104 R C 2.174 178.459 176.300 -0.026 0.000 1.117 104 R CA 0.722 56.810 56.100 -0.020 0.000 0.981 104 R CB -0.220 30.063 30.300 -0.028 0.000 0.870 104 R HN 0.256 nan 8.270 nan 0.000 0.451 105 M N -0.661 118.940 119.600 0.000 0.000 2.630 105 M HA 0.031 4.512 4.480 0.002 0.000 0.254 105 M C 0.872 177.223 176.300 0.085 0.000 1.092 105 M CA 1.104 56.438 55.300 0.057 0.000 1.087 105 M CB 0.545 33.194 32.600 0.082 0.000 1.453 105 M HN 0.481 nan 8.290 nan 0.000 0.509 106 G N 0.171 108.945 108.800 -0.043 0.000 2.138 106 G HA2 -0.223 3.738 3.960 0.002 0.000 0.193 106 G HA3 -0.223 3.738 3.960 0.002 0.000 0.193 106 G C -0.271 174.291 174.900 -0.563 0.000 0.998 106 G CA -0.742 44.157 45.100 -0.335 0.000 0.668 106 G HN 0.415 nan 8.290 nan 0.000 0.516 107 F N 2.374 122.373 119.950 0.081 0.000 2.660 107 F HA 0.430 4.958 4.527 0.001 0.000 0.352 107 F C 0.963 176.859 175.800 0.160 0.000 1.257 107 F CA -0.234 57.880 58.000 0.189 0.000 1.200 107 F CB 0.866 39.953 39.000 0.146 0.000 1.473 107 F HN 0.211 nan 8.300 nan 0.000 0.561 108 T N -2.552 112.159 114.554 0.261 0.000 2.860 108 T HA -0.079 4.272 4.350 0.002 0.000 0.299 108 T C 1.269 176.160 174.700 0.318 0.000 1.045 108 T CA -0.607 61.638 62.100 0.242 0.000 1.071 108 T CB 1.103 70.065 68.868 0.157 0.000 0.985 108 T HN 0.715 nan 8.240 nan 0.000 0.537 109 W N 2.364 123.730 121.300 0.110 0.000 2.321 109 W HA -0.241 4.420 4.660 0.001 0.000 0.306 109 W C 1.760 178.332 176.519 0.088 0.000 1.217 109 W CA 1.693 59.091 57.345 0.089 0.000 1.257 109 W CB 0.009 29.507 29.460 0.062 0.000 1.145 109 W HN 0.911 nan 8.180 nan 0.000 0.509 110 E N -0.085 120.088 120.200 -0.045 0.000 2.077 110 E HA -0.301 4.050 4.350 0.002 0.000 0.193 110 E C 1.874 178.413 176.600 -0.103 0.000 0.989 110 E CA 1.396 57.687 56.400 -0.181 0.000 0.800 110 E CB -1.679 28.002 29.700 -0.033 0.000 0.746 110 E HN 0.452 nan 8.360 nan 0.000 0.452 111 Y N 1.644 121.889 120.300 -0.092 0.000 2.293 111 Y HA -0.017 4.534 4.550 0.002 0.000 0.291 111 Y C 2.221 178.100 175.900 -0.035 0.000 1.137 111 Y CA 0.654 58.717 58.100 -0.063 0.000 1.202 111 Y CB -0.225 38.204 38.460 -0.052 0.000 0.990 111 Y HN -0.104 nan 8.280 nan 0.000 0.537 112 I N -0.141 120.383 120.570 -0.077 0.000 2.252 112 I HA -0.346 3.825 4.170 0.002 0.000 0.245 112 I C 2.323 178.265 176.117 -0.292 0.000 1.102 112 I CA 1.501 62.734 61.300 -0.111 0.000 1.385 112 I CB -0.429 37.651 38.000 0.132 0.000 1.064 112 I HN 0.249 nan 8.210 nan 0.000 0.414 113 Q N 0.254 119.742 119.800 -0.520 0.000 2.124 113 Q HA -0.276 4.065 4.340 0.002 0.000 0.202 113 Q C 2.123 177.936 176.000 -0.311 0.000 0.977 113 Q CA 1.670 57.150 55.803 -0.538 0.000 0.850 113 Q CB -0.163 28.130 28.738 -0.742 0.000 0.901 113 Q HN 0.511 nan 8.270 nan 0.000 0.429 114 E N 0.759 120.790 120.200 -0.281 0.000 2.051 114 E HA -0.198 4.153 4.350 0.002 0.000 0.192 114 E C 1.931 178.397 176.600 -0.223 0.000 0.991 114 E CA 0.806 57.081 56.400 -0.210 0.000 0.799 114 E CB -0.003 29.601 29.700 -0.160 0.000 0.748 114 E HN 0.300 nan 8.360 nan 0.000 0.449 115 L N 0.112 121.144 121.223 -0.319 0.000 2.046 115 L HA -0.092 4.249 4.340 0.002 0.000 0.208 115 L C 1.102 177.890 176.870 -0.136 0.000 1.077 115 L CA 0.667 55.362 54.840 -0.242 0.000 0.747 115 L CB -0.078 41.818 42.059 -0.273 0.000 0.896 115 L HN 0.113 nan 8.230 nan 0.000 0.432 116 N N -1.472 117.149 118.700 -0.133 0.000 2.629 116 N HA 0.175 4.916 4.740 0.002 0.000 0.277 116 N C -2.323 173.129 175.510 -0.096 0.000 1.188 116 N CA -1.429 51.571 53.050 -0.083 0.000 0.835 116 N CB 1.594 40.057 38.487 -0.040 0.000 1.420 116 N HN -0.281 nan 8.380 nan 0.000 0.542 117 P HA 0.069 nan 4.420 nan 0.000 0.230 117 P C 0.689 177.971 177.300 -0.030 0.000 1.158 117 P CA 0.848 63.896 63.100 -0.086 0.000 0.769 117 P CB 0.414 32.073 31.700 -0.068 0.000 0.807 118 R N -1.212 119.279 120.500 -0.015 0.000 2.280 118 R HA 0.159 4.500 4.340 0.002 0.000 0.195 118 R C 0.464 176.789 176.300 0.041 0.000 0.935 118 R CA -0.100 56.003 56.100 0.005 0.000 1.033 118 R CB 0.013 30.302 30.300 -0.018 0.000 0.964 118 R HN 0.081 nan 8.270 nan 0.000 0.489 119 V N 1.986 121.939 119.914 0.066 0.000 2.530 119 V HA 0.198 4.319 4.120 0.002 0.000 0.282 119 V C -0.086 176.142 176.094 0.222 0.000 1.048 119 V CA -0.306 62.061 62.300 0.112 0.000 0.997 119 V CB 0.801 32.687 31.823 0.105 0.000 0.987 119 V HN 0.053 nan 8.190 nan 0.000 0.477 120 I N 7.024 127.686 120.570 0.152 0.000 2.365 120 I HA 0.287 4.458 4.170 0.002 0.000 0.291 120 I C -0.364 175.814 176.117 0.101 0.000 1.004 120 I CA -0.336 61.038 61.300 0.122 0.000 1.311 120 I CB 1.482 39.507 38.000 0.042 0.000 1.401 120 I HN 0.455 nan 8.210 nan 0.000 0.491 121 L N 7.691 128.918 121.223 0.006 0.000 2.265 121 L HA 0.712 5.053 4.340 0.002 0.000 0.289 121 L C -0.202 176.598 176.870 -0.117 0.000 1.033 121 L CA -0.073 54.749 54.840 -0.029 0.000 0.814 121 L CB 0.813 42.842 42.059 -0.049 0.000 1.203 121 L HN 0.665 nan 8.230 nan 0.000 0.423 122 A N 3.698 126.492 122.820 -0.042 0.000 2.331 122 A HA 0.868 5.189 4.320 0.002 0.000 0.320 122 A C -0.638 176.925 177.584 -0.036 0.000 1.138 122 A CA -0.449 51.558 52.037 -0.050 0.000 0.790 122 A CB 1.024 20.010 19.000 -0.024 0.000 1.206 122 A HN 0.672 nan 8.150 nan 0.000 0.470 123 S N 0.559 116.229 115.700 -0.049 0.000 2.536 123 S HA 0.583 5.054 4.470 0.002 0.000 0.287 123 S C -0.607 173.968 174.600 -0.041 0.000 1.101 123 S CA -0.542 57.633 58.200 -0.041 0.000 0.950 123 S CB 1.778 64.956 63.200 -0.036 0.000 1.056 123 S HN 0.622 nan 8.310 nan 0.000 0.481 124 V N 3.442 123.329 119.914 -0.046 0.000 2.407 124 V HA 0.455 4.576 4.120 0.002 0.000 0.278 124 V C -0.036 176.029 176.094 -0.049 0.000 1.037 124 V CA -0.432 61.836 62.300 -0.052 0.000 0.900 124 V CB 1.059 32.845 31.823 -0.063 0.000 0.983 124 V HN 0.754 nan 8.190 nan 0.000 0.459 125 K N 2.515 122.883 120.400 -0.054 0.000 2.350 125 K HA 0.613 4.934 4.320 0.002 0.000 0.241 125 K C 1.146 177.690 176.600 -0.095 0.000 0.994 125 K CA -0.348 55.913 56.287 -0.043 0.000 0.839 125 K CB 2.079 34.567 32.500 -0.019 0.000 1.244 125 K HN 0.616 nan 8.250 nan 0.000 0.443 126 G N 0.373 109.118 108.800 -0.091 0.000 2.425 126 G HA2 -0.068 3.893 3.960 0.002 0.000 0.213 126 G HA3 -0.068 3.893 3.960 0.002 0.000 0.213 126 G C -0.226 174.419 174.900 -0.425 0.000 1.201 126 G CA 1.007 45.975 45.100 -0.220 0.000 0.799 126 G HN 0.420 nan 8.290 nan 0.000 0.534 127 Y N -0.253 119.936 120.300 -0.185 0.000 2.549 127 Y HA 0.652 5.203 4.550 0.002 0.000 0.339 127 Y C 0.587 176.418 175.900 -0.114 0.000 1.053 127 Y CA -1.065 56.884 58.100 -0.251 0.000 1.105 127 Y CB 1.693 39.883 38.460 -0.450 0.000 1.258 127 Y HN 0.277 nan 8.280 nan 0.000 0.478 128 A N 1.217 124.104 122.820 0.111 0.000 2.445 128 A HA 0.105 4.426 4.320 0.002 0.000 0.242 128 A C 0.141 177.809 177.584 0.140 0.000 1.075 128 A CA -0.444 51.658 52.037 0.110 0.000 0.777 128 A CB -0.064 19.010 19.000 0.123 0.000 1.013 128 A HN 0.809 nan 8.150 nan 0.000 0.493 129 E N 0.536 120.788 120.200 0.086 0.000 2.480 129 E HA 0.306 4.657 4.350 0.002 0.000 0.258 129 E C 1.273 177.926 176.600 0.088 0.000 0.984 129 E CA 1.145 57.593 56.400 0.080 0.000 0.930 129 E CB -0.021 29.706 29.700 0.046 0.000 0.936 129 E HN 1.332 nan 8.360 nan 0.000 0.466 130 G N 3.881 112.737 108.800 0.093 0.000 2.232 130 G HA2 -0.269 3.692 3.960 0.002 0.000 0.226 130 G HA3 -0.269 3.692 3.960 0.002 0.000 0.226 130 G C 0.230 175.180 174.900 0.083 0.000 0.996 130 G CA 0.154 45.297 45.100 0.071 0.000 0.626 130 G HN 0.757 nan 8.290 nan 0.000 0.509 131 H N 1.324 120.414 119.070 0.035 0.000 2.871 131 H HA 0.413 4.970 4.556 0.001 0.000 0.355 131 H C 1.911 177.229 175.328 -0.017 0.000 1.092 131 H CA 0.949 57.007 56.048 0.017 0.000 1.420 131 H CB 1.228 31.023 29.762 0.056 0.000 1.400 131 H HN 0.387 nan 8.280 nan 0.000 0.604 132 A N 4.447 127.285 122.820 0.030 0.000 1.986 132 A HA -0.220 4.101 4.320 0.002 0.000 0.220 132 A C 1.521 179.177 177.584 0.120 0.000 1.171 132 A CA 1.636 53.712 52.037 0.066 0.000 0.640 132 A CB -0.061 18.930 19.000 -0.015 0.000 0.811 132 A HN 0.727 nan 8.150 nan 0.000 0.451 133 N N -0.136 118.595 118.700 0.053 0.000 2.279 133 N HA 0.068 4.809 4.740 0.002 0.000 0.226 133 N C 1.028 176.271 175.510 -0.445 0.000 1.126 133 N CA 0.714 53.454 53.050 -0.517 0.000 0.846 133 N CB 0.192 37.819 38.487 -1.434 0.000 1.050 133 N HN 0.859 nan 8.380 nan 0.000 0.502 134 E N 0.598 120.787 120.200 -0.018 0.000 2.333 134 E HA -0.212 4.139 4.350 0.002 0.000 0.198 134 E C 1.274 177.922 176.600 0.080 0.000 1.007 134 E CA 1.109 57.559 56.400 0.083 0.000 0.845 134 E CB -0.230 29.555 29.700 0.141 0.000 0.766 134 E HN 0.500 nan 8.360 nan 0.000 0.507 135 H N 0.395 119.474 119.070 0.016 0.000 2.562 135 H HA 0.190 4.747 4.556 0.001 0.000 0.267 135 H C 0.802 176.155 175.328 0.042 0.000 0.959 135 H CA -0.261 55.804 56.048 0.029 0.000 1.204 135 H CB -0.318 29.452 29.762 0.012 0.000 1.430 135 H HN 0.128 nan 8.280 nan 0.000 0.545 136 L N 2.294 123.205 121.223 -0.521 0.000 2.456 136 L HA 0.067 4.408 4.340 0.002 0.000 0.272 136 L C 0.321 177.183 176.870 -0.014 0.000 1.189 136 L CA 0.118 54.792 54.840 -0.277 0.000 0.846 136 L CB 0.631 42.516 42.059 -0.291 0.000 1.111 136 L HN 0.079 nan 8.230 nan 0.000 0.475 137 K N 1.953 122.372 120.400 0.032 0.000 2.276 137 K HA 0.444 4.765 4.320 0.002 0.000 0.283 137 K C -0.981 175.651 176.600 0.052 0.000 1.044 137 K CA -0.334 55.997 56.287 0.074 0.000 0.944 137 K CB 1.390 33.960 32.500 0.118 0.000 1.012 137 K HN 0.232 nan 8.250 nan 0.000 0.472 138 V N 4.512 124.428 119.914 0.004 0.000 2.577 138 V HA 0.362 4.483 4.120 0.002 0.000 0.303 138 V C -1.093 174.942 176.094 -0.098 0.000 1.042 138 V CA -0.937 61.266 62.300 -0.161 0.000 0.872 138 V CB 0.742 32.418 31.823 -0.245 0.000 0.998 138 V HN 0.709 nan 8.190 nan 0.000 0.423 139 Y N 1.004 121.271 120.300 -0.055 0.000 2.659 139 Y HA 0.781 5.332 4.550 0.001 0.000 0.333 139 Y C 1.332 177.199 175.900 -0.055 0.000 1.064 139 Y CA -1.178 56.890 58.100 -0.053 0.000 1.141 139 Y CB 0.534 38.976 38.460 -0.030 0.000 1.316 139 Y HN 0.492 nan 8.280 nan 0.000 0.509 140 E N 1.174 121.459 120.200 0.142 0.000 2.110 140 E HA -0.311 4.040 4.350 0.002 0.000 0.225 140 E C 1.204 177.790 176.600 -0.025 0.000 1.063 140 E CA 2.850 59.275 56.400 0.042 0.000 0.906 140 E CB -0.407 29.340 29.700 0.079 0.000 0.795 140 E HN 0.808 nan 8.360 nan 0.000 0.479 141 N N -0.683 118.044 118.700 0.045 0.000 2.331 141 N HA -0.068 4.673 4.740 0.002 0.000 0.180 141 N C 1.793 177.231 175.510 -0.120 0.000 1.019 141 N CA 1.050 54.099 53.050 -0.002 0.000 0.881 141 N CB -0.159 38.377 38.487 0.082 0.000 0.972 141 N HN 0.096 nan 8.380 nan 0.000 0.435 142 V N 1.346 121.051 119.914 -0.348 0.000 2.427 142 V HA -0.158 3.963 4.120 0.002 0.000 0.248 142 V C 2.351 178.258 176.094 -0.313 0.000 1.051 142 V CA 1.685 63.723 62.300 -0.437 0.000 1.048 142 V CB -0.848 30.445 31.823 -0.884 0.000 0.666 142 V HN 0.268 nan 8.190 nan 0.000 0.456 143 A N -0.793 121.839 122.820 -0.314 0.000 1.902 143 A HA -0.279 4.042 4.320 0.002 0.000 0.217 143 A C 2.169 179.643 177.584 -0.183 0.000 1.181 143 A CA 1.841 53.716 52.037 -0.270 0.000 0.623 143 A CB -0.447 18.409 19.000 -0.239 0.000 0.818 143 A HN 0.623 nan 8.150 nan 0.000 0.443 144 Q N -0.953 118.769 119.800 -0.131 0.000 2.084 144 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 144 Q C 2.349 178.307 176.000 -0.070 0.000 0.978 144 Q CA 1.683 57.436 55.803 -0.083 0.000 0.844 144 Q CB -0.467 28.239 28.738 -0.053 0.000 0.898 144 Q HN 0.774 nan 8.270 nan 0.000 0.426 145 C N 0.437 119.692 119.300 -0.075 0.000 2.446 145 C HA -0.107 4.354 4.460 0.002 0.000 0.277 145 C C 3.198 178.162 174.990 -0.043 0.000 1.275 145 C CA 1.139 60.128 59.018 -0.048 0.000 1.727 145 C CB -1.044 26.670 27.740 -0.044 0.000 2.010 145 C HN 0.662 nan 8.230 nan 0.000 0.486 146 S N 0.938 116.589 115.700 -0.081 0.000 2.402 146 S HA -0.027 4.444 4.470 0.002 0.000 0.229 146 S C 1.730 176.300 174.600 -0.050 0.000 1.021 146 S CA 1.677 59.842 58.200 -0.059 0.000 0.974 146 S CB -0.589 62.504 63.200 -0.180 0.000 0.800 146 S HN 0.616 nan 8.310 nan 0.000 0.484 147 G N -0.610 108.142 108.800 -0.081 0.000 3.189 147 G HA2 0.474 4.435 3.960 0.002 0.000 0.225 147 G HA3 0.474 4.435 3.960 0.002 0.000 0.225 147 G C 0.977 175.861 174.900 -0.027 0.000 1.159 147 G CA -0.006 45.056 45.100 -0.063 0.000 0.763 147 G HN 1.349 nan 8.290 nan 0.000 0.549 148 G N -0.754 108.039 108.800 -0.012 0.000 2.194 148 G HA2 -0.086 3.875 3.960 0.002 0.000 0.236 148 G HA3 -0.086 3.875 3.960 0.002 0.000 0.236 148 G C 1.396 176.301 174.900 0.007 0.000 0.987 148 G CA 0.965 46.070 45.100 0.007 0.000 0.635 148 G HN 1.071 nan 8.290 nan 0.000 0.520 149 A N 0.659 123.473 122.820 -0.009 0.000 1.873 149 A HA 0.481 4.802 4.320 0.002 0.000 0.215 149 A C 2.837 180.419 177.584 -0.003 0.000 1.186 149 A CA 2.795 54.826 52.037 -0.009 0.000 0.616 149 A CB -0.934 18.051 19.000 -0.024 0.000 0.823 149 A HN 1.755 nan 8.150 nan 0.000 0.442 150 A N -0.057 122.759 122.820 -0.006 0.000 1.902 150 A HA 0.145 4.466 4.320 0.002 0.000 0.217 150 A C 2.477 180.071 177.584 0.017 0.000 1.181 150 A CA 2.098 54.136 52.037 0.002 0.000 0.623 150 A CB -1.013 17.986 19.000 -0.001 0.000 0.818 150 A HN 1.097 nan 8.150 nan 0.000 0.443 151 A N -0.548 122.287 122.820 0.025 0.000 2.019 151 A HA -0.047 4.274 4.320 0.002 0.000 0.219 151 A C 2.092 179.712 177.584 0.060 0.000 1.164 151 A CA 2.217 54.280 52.037 0.042 0.000 0.644 151 A CB -0.901 18.125 19.000 0.044 0.000 0.805 151 A HN 0.847 nan 8.150 nan 0.000 0.449 152 T N -4.159 110.428 114.554 0.054 0.000 3.129 152 T HA 0.317 4.668 4.350 0.002 0.000 0.267 152 T C 0.156 174.878 174.700 0.037 0.000 1.018 152 T CA 0.240 62.386 62.100 0.077 0.000 0.903 152 T CB 0.033 68.954 68.868 0.089 0.000 1.067 152 T HN 0.093 nan 8.240 nan 0.000 0.549 153 T N 1.491 116.050 114.554 0.009 0.000 2.824 153 T HA 0.710 5.061 4.350 0.002 0.000 0.282 153 T C 0.464 175.144 174.700 -0.034 0.000 0.993 153 T CA 0.137 62.218 62.100 -0.031 0.000 0.967 153 T CB 1.371 70.220 68.868 -0.030 0.000 0.960 153 T HN 0.767 nan 8.240 nan 0.000 0.441 154 G N 2.323 111.069 108.800 -0.091 0.000 2.378 154 G HA2 0.051 4.012 3.960 0.002 0.000 0.198 154 G HA3 0.051 4.012 3.960 0.002 0.000 0.198 154 G C -1.572 173.196 174.900 -0.220 0.000 1.223 154 G CA -0.931 44.140 45.100 -0.049 0.000 1.088 154 G HN 0.561 nan 8.290 nan 0.000 0.530 155 F N 0.363 120.205 119.950 -0.179 0.000 2.538 155 F HA 0.563 5.091 4.527 0.001 0.000 0.325 155 F C 1.383 177.031 175.800 -0.253 0.000 1.066 155 F CA 0.097 57.862 58.000 -0.392 0.000 0.946 155 F CB 1.378 39.980 39.000 -0.663 0.000 1.199 155 F HN 0.754 nan 8.300 nan 0.000 0.473 156 W N -0.061 121.387 121.300 0.247 0.000 2.392 156 W HA -0.080 4.581 4.660 0.002 0.000 0.279 156 W C 0.978 177.580 176.519 0.138 0.000 1.225 156 W CA 1.124 58.561 57.345 0.153 0.000 1.233 156 W CB -0.807 28.729 29.460 0.126 0.000 1.122 156 W HN 0.413 nan 8.180 nan 0.000 0.561 157 D N -0.369 119.981 120.400 -0.083 0.000 2.368 157 D HA 0.286 4.926 4.640 0.002 0.000 0.218 157 D C 0.806 177.100 176.300 -0.010 0.000 1.112 157 D CA 0.180 54.206 54.000 0.043 0.000 0.834 157 D CB -0.290 40.546 40.800 0.060 0.000 0.953 157 D HN 0.167 nan 8.370 nan 0.000 0.505 158 G N 0.404 109.197 108.800 -0.011 0.000 3.042 158 G HA2 0.617 4.578 3.960 0.002 0.000 0.278 158 G HA3 0.617 4.578 3.960 0.002 0.000 0.278 158 G C -2.860 172.060 174.900 0.033 0.000 1.371 158 G CA -1.437 43.665 45.100 0.002 0.000 1.009 158 G HN -0.061 nan 8.290 nan 0.000 0.523 159 P HA 0.367 nan 4.420 nan 0.000 0.276 159 P C -2.769 174.553 177.300 0.036 0.000 1.261 159 P CA -1.483 61.637 63.100 0.032 0.000 0.800 159 P CB 0.486 32.201 31.700 0.024 0.000 1.066 160 P HA 0.033 nan 4.420 nan 0.000 0.265 160 P C -0.051 177.262 177.300 0.022 0.000 1.187 160 P CA 0.754 63.873 63.100 0.031 0.000 0.766 160 P CB -0.021 31.696 31.700 0.028 0.000 0.820 161 T N 0.586 115.149 114.554 0.015 0.000 2.893 161 T HA 0.530 4.881 4.350 0.002 0.000 0.293 161 T C -0.292 174.407 174.700 -0.001 0.000 1.027 161 T CA -0.848 61.258 62.100 0.009 0.000 0.988 161 T CB 0.813 69.688 68.868 0.012 0.000 1.043 161 T HN 0.205 nan 8.240 nan 0.000 0.461 162 V N 2.580 122.495 119.914 0.000 0.000 2.775 162 V HA 0.660 4.781 4.120 0.002 0.000 0.299 162 V C 0.370 176.457 176.094 -0.012 0.000 1.062 162 V CA -0.486 61.811 62.300 -0.004 0.000 1.063 162 V CB 0.799 32.625 31.823 0.005 0.000 0.994 162 V HN 0.973 nan 8.190 nan 0.000 0.483 163 S N 3.136 118.825 115.700 -0.017 0.000 2.562 163 S HA 0.479 4.950 4.470 0.002 0.000 0.275 163 S C 1.360 175.950 174.600 -0.018 0.000 1.281 163 S CA 0.114 58.300 58.200 -0.023 0.000 1.045 163 S CB 1.368 64.552 63.200 -0.027 0.000 0.962 163 S HN 1.240 nan 8.310 nan 0.000 0.503 164 G N 1.565 110.352 108.800 -0.022 0.000 2.448 164 G HA2 0.104 4.065 3.960 0.002 0.000 0.219 164 G HA3 0.104 4.065 3.960 0.002 0.000 0.219 164 G C 0.537 175.430 174.900 -0.012 0.000 1.127 164 G CA 0.495 45.584 45.100 -0.018 0.000 0.766 164 G HN 0.918 nan 8.290 nan 0.000 0.552 165 A N 0.258 123.070 122.820 -0.013 0.000 2.425 165 A HA 0.614 4.935 4.320 0.002 0.000 0.249 165 A C 0.887 178.476 177.584 0.008 0.000 1.084 165 A CA 0.348 52.383 52.037 -0.003 0.000 0.781 165 A CB 0.457 19.451 19.000 -0.010 0.000 1.019 165 A HN 0.959 nan 8.150 nan 0.000 0.490 166 A N 3.030 125.867 122.820 0.029 0.000 3.026 166 A HA 0.410 4.731 4.320 0.002 0.000 0.272 166 A C 1.008 178.609 177.584 0.029 0.000 1.782 166 A CA -0.333 51.727 52.037 0.038 0.000 1.451 166 A CB -0.892 18.157 19.000 0.081 0.000 1.081 166 A HN 0.854 nan 8.150 nan 0.000 0.611 167 L N 0.914 122.141 121.223 0.006 0.000 2.191 167 L HA -0.132 4.208 4.340 0.002 0.000 0.212 167 L C 2.575 179.430 176.870 -0.026 0.000 1.103 167 L CA 1.384 56.221 54.840 -0.005 0.000 0.769 167 L CB -0.390 41.656 42.059 -0.022 0.000 0.908 167 L HN 0.672 nan 8.230 nan 0.000 0.438 168 G N -0.524 108.256 108.800 -0.035 0.000 2.473 168 G HA2 -0.150 3.811 3.960 0.002 0.000 0.212 168 G HA3 -0.150 3.811 3.960 0.002 0.000 0.212 168 G C 1.030 175.906 174.900 -0.041 0.000 1.211 168 G CA 0.458 45.519 45.100 -0.065 0.000 0.813 168 G HN 0.196 nan 8.290 nan 0.000 0.541 169 D N 0.448 120.844 120.400 -0.008 0.000 2.178 169 D HA 0.036 4.677 4.640 0.002 0.000 0.217 169 D C 2.966 179.295 176.300 0.049 0.000 0.992 169 D CA 1.119 55.121 54.000 0.003 0.000 0.895 169 D CB -0.572 40.228 40.800 0.001 0.000 1.031 169 D HN 0.147 nan 8.370 nan 0.000 0.453 170 S N 0.836 116.599 115.700 0.106 0.000 2.370 170 S HA -0.209 4.262 4.470 0.002 0.000 0.226 170 S C 1.687 176.356 174.600 0.115 0.000 1.033 170 S CA 1.364 59.656 58.200 0.153 0.000 1.011 170 S CB -0.418 62.900 63.200 0.196 0.000 0.852 170 S HN 0.248 nan 8.310 nan 0.000 0.457 171 N N 1.446 120.206 118.700 0.100 0.000 2.104 171 N HA -0.092 4.648 4.740 0.002 0.000 0.190 171 N C 1.624 177.257 175.510 0.205 0.000 1.024 171 N CA 1.910 55.048 53.050 0.145 0.000 0.853 171 N CB -0.442 38.108 38.487 0.104 0.000 1.008 171 N HN 0.226 nan 8.380 nan 0.000 0.424 172 S N -0.943 114.802 115.700 0.077 0.000 2.368 172 S HA -0.031 4.440 4.470 0.002 0.000 0.225 172 S C 1.940 176.589 174.600 0.082 0.000 1.030 172 S CA 1.146 59.367 58.200 0.035 0.000 0.999 172 S CB -0.970 62.204 63.200 -0.043 0.000 0.844 172 S HN 0.643 nan 8.310 nan 0.000 0.459 173 G N 1.829 110.673 108.800 0.073 0.000 2.418 173 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 173 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 173 G C 1.347 176.296 174.900 0.082 0.000 1.158 173 G CA 0.854 45.993 45.100 0.065 0.000 0.771 173 G HN 0.302 nan 8.290 nan 0.000 0.545 174 M N 0.162 119.826 119.600 0.106 0.000 2.159 174 M HA 0.008 4.488 4.480 0.002 0.000 0.263 174 M C 2.170 178.495 176.300 0.041 0.000 1.063 174 M CA 1.152 56.502 55.300 0.083 0.000 1.110 174 M CB -1.343 31.304 32.600 0.079 0.000 1.374 174 M HN 0.313 nan 8.290 nan 0.000 0.411 175 H N -0.194 118.889 119.070 0.023 0.000 2.353 175 H HA -0.114 4.443 4.556 0.002 0.000 0.300 175 H C 1.877 177.204 175.328 -0.003 0.000 1.090 175 H CA 1.512 57.564 56.048 0.007 0.000 1.327 175 H CB -0.215 29.544 29.762 -0.005 0.000 1.383 175 H HN 0.144 nan 8.280 nan 0.000 0.508 176 L N 0.093 121.384 121.223 0.115 0.000 2.083 176 L HA -0.162 4.179 4.340 0.002 0.000 0.209 176 L C 2.335 179.219 176.870 0.024 0.000 1.083 176 L CA 1.544 56.412 54.840 0.047 0.000 0.752 176 L CB -0.564 41.509 42.059 0.024 0.000 0.899 176 L HN 0.336 nan 8.230 nan 0.000 0.433 177 M N -1.180 118.435 119.600 0.024 0.000 2.108 177 M HA -0.263 4.218 4.480 0.002 0.000 0.261 177 M C 2.156 178.448 176.300 -0.014 0.000 1.066 177 M CA 1.954 57.258 55.300 0.006 0.000 1.107 177 M CB -0.177 32.435 32.600 0.019 0.000 1.356 177 M HN 0.320 nan 8.290 nan 0.000 0.406 178 I N -0.317 120.241 120.570 -0.020 0.000 2.127 178 I HA -0.244 3.927 4.170 0.002 0.000 0.241 178 I C 2.548 178.657 176.117 -0.012 0.000 1.075 178 I CA 1.508 62.789 61.300 -0.032 0.000 1.334 178 I CB -1.308 36.662 38.000 -0.050 0.000 1.040 178 I HN 0.470 nan 8.210 nan 0.000 0.405 179 G N 1.313 110.115 108.800 0.003 0.000 2.476 179 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 179 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 179 G C 1.694 176.588 174.900 -0.010 0.000 1.164 179 G CA 0.944 46.044 45.100 -0.001 0.000 0.768 179 G HN 0.334 nan 8.290 nan 0.000 0.560 180 I N 0.234 120.797 120.570 -0.011 0.000 2.179 180 I HA -0.131 4.040 4.170 0.002 0.000 0.242 180 I C 2.765 178.877 176.117 -0.008 0.000 1.088 180 I CA 0.714 62.007 61.300 -0.012 0.000 1.357 180 I CB -0.222 37.772 38.000 -0.011 0.000 1.051 180 I HN 0.125 nan 8.210 nan 0.000 0.409 181 L N 0.355 121.571 121.223 -0.011 0.000 2.083 181 L HA -0.210 4.131 4.340 0.002 0.000 0.209 181 L C 2.819 179.693 176.870 0.006 0.000 1.083 181 L CA 1.279 56.115 54.840 -0.008 0.000 0.752 181 L CB -0.658 41.386 42.059 -0.025 0.000 0.899 181 L HN 0.260 nan 8.230 nan 0.000 0.433 182 A N -0.038 122.783 122.820 0.002 0.000 1.902 182 A HA -0.179 4.142 4.320 0.002 0.000 0.217 182 A C 2.522 180.116 177.584 0.017 0.000 1.181 182 A CA 1.703 53.746 52.037 0.009 0.000 0.623 182 A CB -0.690 18.312 19.000 0.004 0.000 0.818 182 A HN 0.404 nan 8.150 nan 0.000 0.443 183 A N -0.319 122.506 122.820 0.007 0.000 1.933 183 A HA -0.034 4.287 4.320 0.002 0.000 0.218 183 A C 2.154 179.746 177.584 0.013 0.000 1.175 183 A CA 1.460 53.502 52.037 0.008 0.000 0.628 183 A CB -0.579 18.418 19.000 -0.005 0.000 0.814 183 A HN 0.479 nan 8.150 nan 0.000 0.444 184 L N -0.982 120.248 121.223 0.013 0.000 2.083 184 L HA -0.194 4.147 4.340 0.002 0.000 0.209 184 L C 2.652 179.571 176.870 0.082 0.000 1.083 184 L CA 1.720 56.565 54.840 0.008 0.000 0.752 184 L CB -0.411 41.661 42.059 0.022 0.000 0.899 184 L HN 0.467 nan 8.230 nan 0.000 0.433 185 E N 0.963 121.231 120.200 0.113 0.000 2.072 185 E HA -0.197 4.154 4.350 0.002 0.000 0.191 185 E C 2.006 178.687 176.600 0.135 0.000 0.985 185 E CA 1.365 57.862 56.400 0.161 0.000 0.801 185 E CB -0.163 29.583 29.700 0.077 0.000 0.750 185 E HN 0.522 nan 8.360 nan 0.000 0.452 186 I N -0.531 120.083 120.570 0.074 0.000 2.315 186 I HA -0.140 4.031 4.170 0.002 0.000 0.248 186 I C 2.669 178.817 176.117 0.052 0.000 1.117 186 I CA 1.076 62.411 61.300 0.058 0.000 1.404 186 I CB -0.519 37.506 38.000 0.041 0.000 1.071 186 I HN 0.012 nan 8.210 nan 0.000 0.419 187 R N 0.895 121.406 120.500 0.018 0.000 2.127 187 R HA -0.205 4.136 4.340 0.002 0.000 0.238 187 R C 2.270 178.530 176.300 -0.067 0.000 1.134 187 R CA 1.712 57.789 56.100 -0.038 0.000 0.975 187 R CB -0.374 29.870 30.300 -0.092 0.000 0.865 187 R HN 0.460 nan 8.270 nan 0.000 0.447 188 H N -0.584 118.492 119.070 0.009 0.000 2.422 188 H HA -0.089 4.468 4.556 0.002 0.000 0.298 188 H C 1.854 177.186 175.328 0.007 0.000 1.098 188 H CA 1.949 58.000 56.048 0.005 0.000 1.315 188 H CB 0.233 29.996 29.762 0.001 0.000 1.382 188 H HN 0.154 nan 8.280 nan 0.000 0.523 189 K N -0.782 119.688 120.400 0.117 0.000 2.067 189 K HA -0.027 4.294 4.320 0.002 0.000 0.203 189 K C 2.223 178.850 176.600 0.045 0.000 1.048 189 K CA 1.520 57.849 56.287 0.070 0.000 0.954 189 K CB 0.331 32.865 32.500 0.057 0.000 0.737 189 K HN 0.359 nan 8.250 nan 0.000 0.444 190 T N -3.406 111.170 114.554 0.037 0.000 3.051 190 T HA 0.154 4.505 4.350 0.002 0.000 0.255 190 T C 1.506 176.216 174.700 0.017 0.000 1.085 190 T CA 0.466 62.582 62.100 0.028 0.000 1.109 190 T CB 0.343 69.231 68.868 0.033 0.000 0.921 190 T HN 0.288 nan 8.240 nan 0.000 0.488 191 G N 1.921 110.724 108.800 0.005 0.000 2.166 191 G HA2 -0.229 3.732 3.960 0.002 0.000 0.260 191 G HA3 -0.229 3.732 3.960 0.002 0.000 0.260 191 G C 0.041 174.937 174.900 -0.007 0.000 0.986 191 G CA 0.042 45.135 45.100 -0.011 0.000 0.683 191 G HN 0.646 nan 8.290 nan 0.000 0.527 192 R N -0.206 120.300 120.500 0.011 0.000 2.750 192 R HA 0.661 5.002 4.340 0.002 0.000 0.281 192 R C 0.650 176.990 176.300 0.067 0.000 0.972 192 R CA -0.112 56.008 56.100 0.034 0.000 0.912 192 R CB 1.332 31.660 30.300 0.047 0.000 1.187 192 R HN 0.369 nan 8.270 nan 0.000 0.464 193 G N 0.581 109.449 108.800 0.113 0.000 2.562 193 G HA2 0.416 4.377 3.960 0.002 0.000 0.275 193 G HA3 0.416 4.377 3.960 0.002 0.000 0.275 193 G C -0.628 174.464 174.900 0.321 0.000 1.196 193 G CA -0.172 45.045 45.100 0.195 0.000 0.908 193 G HN 0.368 nan 8.290 nan 0.000 0.524 194 Q N -0.990 118.951 119.800 0.236 0.000 2.495 194 Q HA 0.336 4.677 4.340 0.002 0.000 0.287 194 Q C -0.883 174.918 176.000 -0.332 0.000 1.078 194 Q CA -0.892 54.968 55.803 0.096 0.000 0.793 194 Q CB 2.817 31.569 28.738 0.023 0.000 1.459 194 Q HN 0.465 nan 8.270 nan 0.000 0.422 195 K N 1.258 121.219 120.400 -0.731 0.000 2.201 195 K HA 0.502 4.823 4.320 0.002 0.000 0.278 195 K C -1.446 174.928 176.600 -0.378 0.000 1.027 195 K CA -0.258 55.519 56.287 -0.849 0.000 0.909 195 K CB 1.323 33.089 32.500 -1.224 0.000 1.062 195 K HN 0.370 nan 8.250 nan 0.000 0.465 196 V N 2.687 122.446 119.914 -0.259 0.000 2.709 196 V HA 0.810 4.931 4.120 0.002 0.000 0.308 196 V C -1.635 174.392 176.094 -0.112 0.000 1.062 196 V CA -0.402 61.812 62.300 -0.143 0.000 0.901 196 V CB 1.799 33.569 31.823 -0.088 0.000 1.003 196 V HN 0.928 nan 8.190 nan 0.000 0.425 197 A N 5.160 127.933 122.820 -0.079 0.000 2.486 197 A HA 0.889 5.210 4.320 0.002 0.000 0.300 197 A C -1.607 175.955 177.584 -0.038 0.000 1.048 197 A CA -0.539 51.463 52.037 -0.059 0.000 0.696 197 A CB 2.235 21.200 19.000 -0.059 0.000 1.278 197 A HN 1.086 nan 8.150 nan 0.000 0.405 198 V N 1.549 121.442 119.914 -0.035 0.000 2.444 198 V HA 0.669 4.790 4.120 0.002 0.000 0.294 198 V C 0.496 176.550 176.094 -0.067 0.000 1.022 198 V CA -0.320 61.956 62.300 -0.041 0.000 0.850 198 V CB 1.480 33.294 31.823 -0.015 0.000 0.992 198 V HN 1.339 nan 8.190 nan 0.000 0.426 199 A N 4.989 127.758 122.820 -0.086 0.000 2.331 199 A HA 0.608 4.929 4.320 0.002 0.000 0.283 199 A C 1.026 178.501 177.584 -0.183 0.000 1.142 199 A CA -0.407 51.554 52.037 -0.126 0.000 0.812 199 A CB 0.609 19.541 19.000 -0.112 0.000 1.074 199 A HN 0.907 nan 8.150 nan 0.000 0.497 200 M N 0.746 120.214 119.600 -0.221 0.000 2.117 200 M HA -0.211 4.270 4.480 0.002 0.000 0.262 200 M C 2.262 178.395 176.300 -0.278 0.000 1.065 200 M CA 2.021 57.180 55.300 -0.235 0.000 1.114 200 M CB -0.303 32.155 32.600 -0.236 0.000 1.361 200 M HN 0.987 nan 8.290 nan 0.000 0.408 201 Q N 0.755 120.329 119.800 -0.377 0.000 2.112 201 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 201 Q C 1.201 177.079 176.000 -0.204 0.000 0.987 201 Q CA 2.001 57.602 55.803 -0.337 0.000 0.858 201 Q CB 0.020 28.485 28.738 -0.454 0.000 0.905 201 Q HN 0.458 nan 8.270 nan 0.000 0.420 202 D N -0.219 120.071 120.400 -0.184 0.000 2.149 202 D HA -0.072 4.569 4.640 0.002 0.000 0.201 202 D C 1.659 177.826 176.300 -0.222 0.000 0.972 202 D CA 1.215 55.130 54.000 -0.142 0.000 0.835 202 D CB -0.261 40.477 40.800 -0.102 0.000 0.966 202 D HN 0.396 nan 8.370 nan 0.000 0.476 203 A N 0.538 123.163 122.820 -0.325 0.000 1.902 203 A HA -0.130 4.191 4.320 0.002 0.000 0.217 203 A C 2.456 179.845 177.584 -0.326 0.000 1.181 203 A CA 1.203 52.897 52.037 -0.571 0.000 0.623 203 A CB -0.743 17.936 19.000 -0.536 0.000 0.818 203 A HN 0.136 nan 8.150 nan 0.000 0.443 204 V N 0.028 119.822 119.914 -0.201 0.000 2.261 204 V HA -0.261 3.860 4.120 0.002 0.000 0.246 204 V C 2.504 178.547 176.094 -0.085 0.000 1.047 204 V CA 1.891 64.120 62.300 -0.119 0.000 1.015 204 V CB -0.801 30.953 31.823 -0.114 0.000 0.642 204 V HN 0.592 nan 8.190 nan 0.000 0.446 205 L N 0.352 121.521 121.223 -0.089 0.000 2.042 205 L HA -0.248 4.093 4.340 0.002 0.000 0.210 205 L C 2.505 179.357 176.870 -0.030 0.000 1.076 205 L CA 2.190 57.001 54.840 -0.047 0.000 0.749 205 L CB -0.550 41.487 42.059 -0.036 0.000 0.893 205 L HN 0.485 nan 8.230 nan 0.000 0.432 206 N N 0.212 118.882 118.700 -0.050 0.000 2.104 206 N HA -0.208 4.533 4.740 0.002 0.000 0.190 206 N C 1.752 177.284 175.510 0.037 0.000 1.024 206 N CA 1.441 54.495 53.050 0.006 0.000 0.853 206 N CB -0.173 38.338 38.487 0.039 0.000 1.008 206 N HN 0.291 nan 8.380 nan 0.000 0.424 207 L N -0.737 120.501 121.223 0.025 0.000 2.313 207 L HA 0.043 4.384 4.340 0.002 0.000 0.214 207 L C 1.664 178.543 176.870 0.014 0.000 1.119 207 L CA 0.424 55.284 54.840 0.033 0.000 0.809 207 L CB -0.155 41.925 42.059 0.034 0.000 0.933 207 L HN 0.085 nan 8.230 nan 0.000 0.449 208 V N 0.050 119.967 119.914 0.006 0.000 3.421 208 V HA 0.005 4.126 4.120 0.002 0.000 0.316 208 V C 2.224 178.329 176.094 0.019 0.000 1.347 208 V CA 0.286 62.593 62.300 0.011 0.000 1.183 208 V CB -0.454 31.373 31.823 0.007 0.000 1.092 208 V HN 0.365 nan 8.190 nan 0.000 0.433 209 R N 0.080 120.591 120.500 0.019 0.000 2.119 209 R HA -0.219 4.122 4.340 0.002 0.000 0.246 209 R C 2.008 178.322 176.300 0.024 0.000 1.146 209 R CA 2.473 58.585 56.100 0.020 0.000 0.962 209 R CB -0.354 29.959 30.300 0.021 0.000 0.863 209 R HN 0.556 nan 8.270 nan 0.000 0.442 210 I N 1.420 122.006 120.570 0.027 0.000 2.335 210 I HA -0.262 3.909 4.170 0.002 0.000 0.251 210 I C 1.536 177.686 176.117 0.055 0.000 1.129 210 I CA 1.622 62.943 61.300 0.035 0.000 1.402 210 I CB 0.009 38.029 38.000 0.033 0.000 1.069 210 I HN 0.082 nan 8.210 nan 0.000 0.424 211 K N -0.429 120.006 120.400 0.058 0.000 2.296 211 K HA 0.006 4.326 4.320 0.002 0.000 0.200 211 K C 1.939 178.569 176.600 0.050 0.000 1.048 211 K CA 0.704 57.036 56.287 0.076 0.000 0.966 211 K CB -0.504 32.044 32.500 0.080 0.000 0.754 211 K HN 0.290 nan 8.250 nan 0.000 0.466 212 L N 1.685 122.929 121.223 0.034 0.000 2.156 212 L HA 0.001 4.342 4.340 0.002 0.000 0.208 212 L C 2.490 179.368 176.870 0.015 0.000 1.095 212 L CA 1.350 56.203 54.840 0.022 0.000 0.770 212 L CB -0.346 41.723 42.059 0.018 0.000 0.914 212 L HN 0.036 nan 8.230 nan 0.000 0.439 213 R N -0.317 120.193 120.500 0.017 0.000 2.080 213 R HA -0.202 4.139 4.340 0.002 0.000 0.236 213 R C 1.767 178.069 176.300 0.002 0.000 1.137 213 R CA 2.199 58.304 56.100 0.009 0.000 0.943 213 R CB -0.437 29.872 30.300 0.014 0.000 0.846 213 R HN 0.389 nan 8.270 nan 0.000 0.431 214 D N 0.127 120.538 120.400 0.019 0.000 2.117 214 D HA -0.180 4.461 4.640 0.002 0.000 0.197 214 D C 1.923 178.199 176.300 -0.039 0.000 0.987 214 D CA 1.106 55.103 54.000 -0.005 0.000 0.829 214 D CB -0.352 40.476 40.800 0.048 0.000 0.961 214 D HN 0.234 nan 8.370 nan 0.000 0.460 215 Q N 0.902 120.696 119.800 -0.010 0.000 2.096 215 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 215 Q C 1.975 177.961 176.000 -0.023 0.000 0.982 215 Q CA 1.616 57.412 55.803 -0.011 0.000 0.850 215 Q CB -0.199 28.544 28.738 0.007 0.000 0.901 215 Q HN 0.373 nan 8.270 nan 0.000 0.422 216 Q N -0.701 119.087 119.800 -0.020 0.000 2.079 216 Q HA -0.087 4.254 4.340 0.002 0.000 0.200 216 Q C 2.238 178.214 176.000 -0.040 0.000 0.974 216 Q CA 1.245 57.033 55.803 -0.024 0.000 0.840 216 Q CB -0.089 28.639 28.738 -0.016 0.000 0.898 216 Q HN 0.320 nan 8.270 nan 0.000 0.430 217 R N 0.288 120.757 120.500 -0.052 0.000 2.091 217 R HA -0.172 4.169 4.340 0.002 0.000 0.238 217 R C 2.290 178.526 176.300 -0.107 0.000 1.136 217 R CA 1.153 57.206 56.100 -0.077 0.000 0.959 217 R CB -0.430 29.818 30.300 -0.088 0.000 0.856 217 R HN 0.158 nan 8.270 nan 0.000 0.437 218 L N 1.592 122.743 121.223 -0.120 0.000 2.017 218 L HA -0.167 4.174 4.340 0.002 0.000 0.208 218 L C 1.755 178.583 176.870 -0.070 0.000 1.073 218 L CA 1.838 56.602 54.840 -0.128 0.000 0.745 218 L CB -0.390 41.612 42.059 -0.095 0.000 0.894 218 L HN 0.128 nan 8.230 nan 0.000 0.432 219 E N -0.782 119.391 120.200 -0.045 0.000 2.058 219 E HA -0.247 4.104 4.350 0.002 0.000 0.194 219 E C 2.289 178.869 176.600 -0.033 0.000 0.997 219 E CA 1.600 57.983 56.400 -0.028 0.000 0.801 219 E CB -0.124 29.564 29.700 -0.020 0.000 0.746 219 E HN 0.480 nan 8.360 nan 0.000 0.450 220 R N -0.392 120.083 120.500 -0.041 0.000 2.090 220 R HA -0.047 4.294 4.340 0.002 0.000 0.228 220 R C 2.355 178.627 176.300 -0.046 0.000 1.110 220 R CA 1.742 57.818 56.100 -0.039 0.000 0.973 220 R CB -0.021 30.256 30.300 -0.039 0.000 0.869 220 R HN 0.264 nan 8.270 nan 0.000 0.440 221 T N -5.104 109.411 114.554 -0.065 0.000 2.958 221 T HA 0.239 4.590 4.350 0.002 0.000 0.256 221 T C 1.358 176.008 174.700 -0.084 0.000 0.983 221 T CA 0.446 62.502 62.100 -0.074 0.000 0.924 221 T CB 1.196 70.010 68.868 -0.091 0.000 1.136 221 T HN 0.320 nan 8.240 nan 0.000 0.506 222 G N 1.389 110.135 108.800 -0.090 0.000 2.184 222 G HA2 -0.206 3.755 3.960 0.002 0.000 0.264 222 G HA3 -0.206 3.755 3.960 0.002 0.000 0.264 222 G C -0.086 174.731 174.900 -0.138 0.000 0.975 222 G CA 0.440 45.499 45.100 -0.070 0.000 0.642 222 G HN 0.882 nan 8.290 nan 0.000 0.536 223 I N -0.419 119.969 120.570 -0.304 0.000 2.841 223 I HA 0.600 4.771 4.170 0.002 0.000 0.298 223 I C -1.085 174.570 176.117 -0.769 0.000 1.304 223 I CA -1.350 59.572 61.300 -0.631 0.000 1.019 223 I CB 1.675 39.484 38.000 -0.319 0.000 1.282 223 I HN -0.035 nan 8.210 nan 0.000 0.432 224 L N 7.306 127.727 121.223 -1.337 0.000 2.337 224 L HA 0.499 4.840 4.340 0.002 0.000 0.269 224 L C 0.999 177.705 176.870 -0.272 0.000 1.018 224 L CA -0.352 54.071 54.840 -0.694 0.000 0.876 224 L CB 1.573 43.128 42.059 -0.840 0.000 1.236 224 L HN 0.798 nan 8.230 nan 0.000 0.436 225 A N 2.219 125.011 122.820 -0.047 0.000 2.067 225 A HA -0.125 4.196 4.320 0.002 0.000 0.219 225 A C 1.956 179.690 177.584 0.250 0.000 1.158 225 A CA 1.327 53.419 52.037 0.091 0.000 0.661 225 A CB -0.146 18.959 19.000 0.176 0.000 0.801 225 A HN 0.801 nan 8.150 nan 0.000 0.452 226 E N -1.226 119.219 120.200 0.410 0.000 2.489 226 E HA -0.026 4.325 4.350 0.002 0.000 0.193 226 E C -0.601 176.202 176.600 0.337 0.000 1.057 226 E CA -0.191 56.471 56.400 0.438 0.000 0.866 226 E CB -0.341 29.582 29.700 0.371 0.000 0.916 226 E HN 0.526 nan 8.360 nan 0.000 0.500 227 Y N 1.249 121.658 120.300 0.181 0.000 2.307 227 Y HA 0.225 4.776 4.550 0.001 0.000 0.324 227 Y C -1.301 174.663 175.900 0.107 0.000 1.238 227 Y CA -2.306 55.926 58.100 0.219 0.000 1.280 227 Y CB 0.932 39.628 38.460 0.393 0.000 1.248 227 Y HN -0.138 nan 8.280 nan 0.000 0.508 228 P HA -0.188 nan 4.420 nan 0.000 0.216 228 P C 0.836 178.034 177.300 -0.169 0.000 1.150 228 P CA 1.626 64.615 63.100 -0.186 0.000 0.837 228 P CB 0.308 31.869 31.700 -0.231 0.000 0.786 229 Q N -0.703 119.035 119.800 -0.103 0.000 2.291 229 Q HA -0.053 4.288 4.340 0.002 0.000 0.206 229 Q C 2.118 178.099 176.000 -0.032 0.000 0.976 229 Q CA 1.515 57.171 55.803 -0.246 0.000 0.875 229 Q CB -1.054 27.308 28.738 -0.627 0.000 0.927 229 Q HN 0.210 nan 8.270 nan 0.000 0.450 230 A N 0.335 123.294 122.820 0.231 0.000 2.067 230 A HA -0.138 4.183 4.320 0.002 0.000 0.219 230 A C 1.108 178.688 177.584 -0.007 0.000 1.158 230 A CA 0.243 52.398 52.037 0.197 0.000 0.661 230 A CB -0.258 18.833 19.000 0.153 0.000 0.801 230 A HN 0.360 nan 8.150 nan 0.000 0.452 231 Q N 0.977 120.725 119.800 -0.086 0.000 2.281 231 Q HA 0.208 4.549 4.340 0.002 0.000 0.267 231 Q C -2.536 173.417 176.000 -0.078 0.000 1.053 231 Q CA -2.143 53.581 55.803 -0.132 0.000 0.905 231 Q CB 0.464 29.063 28.738 -0.231 0.000 1.195 231 Q HN 0.156 nan 8.270 nan 0.000 0.398 232 P HA -0.130 nan 4.420 nan 0.000 0.264 232 P C -0.895 176.383 177.300 -0.036 0.000 1.183 232 P CA 0.495 63.557 63.100 -0.064 0.000 0.763 232 P CB 0.301 31.966 31.700 -0.059 0.000 0.807 233 N N 0.901 119.555 118.700 -0.076 0.000 2.710 233 N HA -0.290 4.451 4.740 0.002 0.000 0.249 233 N C -0.122 175.403 175.510 0.026 0.000 1.059 233 N CA 0.625 53.652 53.050 -0.039 0.000 0.720 233 N CB -1.870 36.696 38.487 0.132 0.000 0.983 233 N HN 0.383 nan 8.380 nan 0.000 0.544 234 F N 0.468 120.256 119.950 -0.270 0.000 2.343 234 F HA 0.449 4.977 4.527 0.002 0.000 0.286 234 F C 1.251 176.882 175.800 -0.281 0.000 1.057 234 F CA 0.950 58.848 58.000 -0.171 0.000 1.365 234 F CB -0.056 38.816 39.000 -0.213 0.000 1.114 234 F HN 0.301 nan 8.300 nan 0.000 0.545 235 A N 0.522 122.894 122.820 -0.747 0.000 2.305 235 A HA 0.591 4.912 4.320 0.002 0.000 0.322 235 A C -1.561 175.458 177.584 -0.942 0.000 1.187 235 A CA -0.197 51.306 52.037 -0.890 0.000 0.825 235 A CB -0.120 18.189 19.000 -1.151 0.000 1.164 235 A HN 0.274 nan 8.150 nan 0.000 0.498 236 F N 0.684 120.603 119.950 -0.052 0.000 2.599 236 F HA 0.414 4.942 4.527 0.001 0.000 0.311 236 F C 0.240 176.164 175.800 0.208 0.000 1.076 236 F CA -0.798 57.230 58.000 0.048 0.000 0.937 236 F CB 1.861 40.868 39.000 0.011 0.000 1.282 236 F HN 0.737 nan 8.300 nan 0.000 0.460 237 D N 0.313 120.901 120.400 0.313 0.000 2.447 237 D HA 0.234 4.875 4.640 0.002 0.000 0.265 237 D C 1.035 177.448 176.300 0.190 0.000 1.250 237 D CA -0.384 53.763 54.000 0.246 0.000 1.046 237 D CB 0.536 41.433 40.800 0.161 0.000 1.095 237 D HN 0.509 nan 8.370 nan 0.000 0.555 238 R N -0.961 119.613 120.500 0.123 0.000 2.105 238 R HA -0.102 4.239 4.340 0.002 0.000 0.239 238 R C 0.735 177.073 176.300 0.062 0.000 1.135 238 R CA 1.606 57.751 56.100 0.076 0.000 0.967 238 R CB -0.175 30.155 30.300 0.050 0.000 0.861 238 R HN 0.510 nan 8.270 nan 0.000 0.442 239 D N -1.295 119.147 120.400 0.069 0.000 2.349 239 D HA 0.072 4.713 4.640 0.002 0.000 0.224 239 D C 1.047 177.379 176.300 0.053 0.000 1.029 239 D CA 0.927 54.957 54.000 0.050 0.000 0.879 239 D CB 0.651 41.479 40.800 0.048 0.000 0.906 239 D HN 0.448 nan 8.370 nan 0.000 0.528 240 G N 0.996 109.846 108.800 0.084 0.000 2.157 240 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 240 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 240 G C 0.189 175.204 174.900 0.191 0.000 0.979 240 G CA -0.421 44.722 45.100 0.072 0.000 0.650 240 G HN 0.233 nan 8.290 nan 0.000 0.529 241 N N 2.204 121.016 118.700 0.187 0.000 2.513 241 N HA 0.338 5.079 4.740 0.002 0.000 0.268 241 N C -2.370 173.277 175.510 0.229 0.000 1.180 241 N CA -0.708 52.448 53.050 0.177 0.000 0.948 241 N CB 1.233 39.778 38.487 0.097 0.000 1.083 241 N HN 0.227 nan 8.380 nan 0.000 0.455 242 P HA 0.145 nan 4.420 nan 0.000 0.271 242 P C -0.568 176.613 177.300 -0.198 0.000 1.216 242 P CA 0.012 63.037 63.100 -0.124 0.000 0.776 242 P CB 0.790 32.445 31.700 -0.075 0.000 0.881 243 L N 2.721 123.724 121.223 -0.368 0.000 2.295 243 L HA 0.375 4.716 4.340 0.002 0.000 0.281 243 L C 0.796 177.435 176.870 -0.384 0.000 1.018 243 L CA -0.262 54.398 54.840 -0.300 0.000 0.841 243 L CB 1.186 43.089 42.059 -0.260 0.000 1.218 243 L HN 0.452 nan 8.230 nan 0.000 0.424 244 S N 1.040 116.559 115.700 -0.303 0.000 2.671 244 S HA 0.539 5.010 4.470 0.002 0.000 0.299 244 S C 0.422 174.850 174.600 -0.288 0.000 1.116 244 S CA -0.681 57.347 58.200 -0.287 0.000 0.912 244 S CB 1.164 64.274 63.200 -0.151 0.000 1.130 244 S HN 0.387 nan 8.310 nan 0.000 0.501 245 F N 0.984 120.881 119.950 -0.089 0.000 2.604 245 F HA 0.041 4.569 4.527 0.002 0.000 0.298 245 F C 1.650 177.413 175.800 -0.062 0.000 1.131 245 F CA 0.443 58.396 58.000 -0.078 0.000 1.457 245 F CB -0.252 38.696 39.000 -0.087 0.000 1.095 245 F HN 0.546 nan 8.300 nan 0.000 0.574 246 D N 0.477 120.919 120.400 0.069 0.000 2.172 246 D HA -0.228 4.413 4.640 0.002 0.000 0.196 246 D C 0.998 177.310 176.300 0.020 0.000 0.999 246 D CA 1.585 55.603 54.000 0.030 0.000 0.856 246 D CB -0.421 40.378 40.800 -0.001 0.000 0.934 246 D HN 0.395 nan 8.370 nan 0.000 0.453 247 N N -1.108 117.591 118.700 -0.003 0.000 2.197 247 N HA 0.241 4.982 4.740 0.002 0.000 0.228 247 N C -0.348 175.157 175.510 -0.008 0.000 1.212 247 N CA -0.156 52.889 53.050 -0.007 0.000 0.883 247 N CB 1.289 39.763 38.487 -0.021 0.000 1.107 247 N HN 0.069 nan 8.380 nan 0.000 0.519 248 I N 1.160 121.731 120.570 0.002 0.000 2.315 248 I HA 0.139 4.310 4.170 0.002 0.000 0.291 248 I C 0.930 177.093 176.117 0.076 0.000 1.006 248 I CA -0.149 61.157 61.300 0.010 0.000 1.265 248 I CB 1.354 39.303 38.000 -0.085 0.000 1.387 248 I HN 0.175 nan 8.210 nan 0.000 0.475 249 T N -0.122 114.460 114.554 0.047 0.000 3.010 249 T HA 0.151 4.502 4.350 0.002 0.000 0.257 249 T C 0.518 175.241 174.700 0.039 0.000 1.020 249 T CA -0.267 61.858 62.100 0.042 0.000 0.938 249 T CB 0.388 69.272 68.868 0.027 0.000 1.049 249 T HN 0.415 nan 8.240 nan 0.000 0.522 250 S N 0.705 116.432 115.700 0.045 0.000 2.536 250 S HA 0.591 5.062 4.470 0.002 0.000 0.287 250 S C -0.439 174.195 174.600 0.058 0.000 1.101 250 S CA -0.606 57.620 58.200 0.044 0.000 0.950 250 S CB 1.684 64.909 63.200 0.041 0.000 1.056 250 S HN 0.239 nan 8.310 nan 0.000 0.481 251 V N 6.568 126.514 119.914 0.053 0.000 2.583 251 V HA 0.144 4.265 4.120 0.002 0.000 0.302 251 V C -1.536 174.628 176.094 0.117 0.000 1.033 251 V CA -0.288 62.050 62.300 0.064 0.000 1.194 251 V CB -0.483 31.386 31.823 0.076 0.000 0.879 251 V HN 0.727 nan 8.190 nan 0.000 0.482 252 P HA 0.389 nan 4.420 nan 0.000 0.284 252 P C -0.614 176.871 177.300 0.310 0.000 1.287 252 P CA -1.061 62.155 63.100 0.194 0.000 0.824 252 P CB 1.031 32.811 31.700 0.134 0.000 1.180 253 R N -0.592 120.064 120.500 0.261 0.000 2.442 253 R HA 0.367 4.708 4.340 0.002 0.000 0.291 253 R C 1.266 177.782 176.300 0.360 0.000 1.069 253 R CA 0.247 56.484 56.100 0.228 0.000 1.022 253 R CB -0.007 30.375 30.300 0.135 0.000 0.976 253 R HN 0.656 nan 8.270 nan 0.000 0.443 254 G N 1.639 110.566 108.800 0.211 0.000 3.575 254 G HA2 0.296 4.257 3.960 0.002 0.000 0.273 254 G HA3 0.296 4.257 3.960 0.002 0.000 0.273 254 G C 0.839 175.832 174.900 0.156 0.000 1.053 254 G CA 0.248 45.495 45.100 0.246 0.000 0.803 254 G HN 0.929 nan 8.290 nan 0.000 0.528 255 G N 1.498 110.047 108.800 -0.418 0.000 2.629 255 G HA2 -0.370 3.591 3.960 0.002 0.000 0.313 255 G HA3 -0.370 3.591 3.960 0.002 0.000 0.313 255 G C 0.694 175.023 174.900 -0.952 0.000 1.217 255 G CA 0.405 44.539 45.100 -1.609 0.000 0.994 255 G HN 0.374 nan 8.290 nan 0.000 0.549 256 N N 2.488 120.510 118.700 -1.130 0.000 2.376 256 N HA 0.507 5.248 4.740 0.002 0.000 0.249 256 N C 0.868 176.155 175.510 -0.371 0.000 1.140 256 N CA 0.730 53.258 53.050 -0.872 0.000 0.870 256 N CB 0.335 38.164 38.487 -1.096 0.000 1.124 256 N HN 0.900 nan 8.380 nan 0.000 0.505 257 A N -0.431 122.382 122.820 -0.013 0.000 2.366 257 A HA 0.446 4.767 4.320 0.002 0.000 0.250 257 A C 1.591 179.250 177.584 0.126 0.000 1.099 257 A CA 0.314 52.485 52.037 0.222 0.000 0.794 257 A CB -0.027 19.017 19.000 0.073 0.000 1.056 257 A HN 0.278 nan 8.150 nan 0.000 0.499 258 G N -0.894 108.009 108.800 0.171 0.000 2.534 258 G HA2 0.396 4.357 3.960 0.002 0.000 0.217 258 G HA3 0.396 4.357 3.960 0.002 0.000 0.217 258 G C 1.258 176.179 174.900 0.035 0.000 1.128 258 G CA 1.034 46.240 45.100 0.176 0.000 0.784 258 G HN 2.206 nan 8.290 nan 0.000 0.542 259 G N -0.193 108.591 108.800 -0.026 0.000 2.583 259 G HA2 -0.107 3.854 3.960 0.002 0.000 0.292 259 G HA3 -0.107 3.854 3.960 0.002 0.000 0.292 259 G C 1.360 176.265 174.900 0.008 0.000 1.203 259 G CA 0.548 45.630 45.100 -0.030 0.000 0.987 259 G HN 1.162 nan 8.290 nan 0.000 0.554 260 G N 1.254 110.054 108.800 -0.000 0.000 2.679 260 G HA2 0.484 4.445 3.960 0.002 0.000 0.212 260 G HA3 0.484 4.445 3.960 0.002 0.000 0.212 260 G C 1.016 175.918 174.900 0.003 0.000 1.137 260 G CA 1.335 46.437 45.100 0.004 0.000 0.787 260 G HN 1.505 nan 8.290 nan 0.000 0.534 261 G N -0.956 107.850 108.800 0.010 0.000 2.588 261 G HA2 0.442 4.403 3.960 0.002 0.000 0.281 261 G HA3 0.442 4.403 3.960 0.002 0.000 0.281 261 G C 0.024 174.959 174.900 0.059 0.000 1.236 261 G CA -0.509 44.611 45.100 0.033 0.000 0.969 261 G HN 0.131 nan 8.290 nan 0.000 0.504 262 Q N -0.251 119.597 119.800 0.080 0.000 2.492 262 Q HA 0.158 4.499 4.340 0.002 0.000 0.238 262 Q C -2.037 174.076 176.000 0.189 0.000 1.045 262 Q CA -1.095 54.768 55.803 0.100 0.000 0.934 262 Q CB 0.253 29.050 28.738 0.098 0.000 1.276 262 Q HN 0.202 nan 8.270 nan 0.000 0.521 263 P HA 0.106 nan 4.420 nan 0.000 0.265 263 P C -0.512 177.068 177.300 0.467 0.000 1.187 263 P CA 0.372 63.684 63.100 0.354 0.000 0.766 263 P CB 0.447 32.378 31.700 0.385 0.000 0.820 264 G N 0.746 109.831 108.800 0.474 0.000 2.600 264 G HA2 0.555 4.516 3.960 0.002 0.000 0.293 264 G HA3 0.555 4.516 3.960 0.002 0.000 0.293 264 G C -2.490 172.212 174.900 -0.330 0.000 1.408 264 G CA -0.466 44.749 45.100 0.192 0.000 0.782 264 G HN 0.522 nan 8.290 nan 0.000 0.482 265 W N -0.159 120.394 121.300 -1.246 0.000 3.059 265 W HA 0.547 5.208 4.660 0.001 0.000 0.329 265 W C -1.663 174.405 176.519 -0.752 0.000 1.246 265 W CA -0.884 55.853 57.345 -1.013 0.000 1.190 265 W CB 2.212 30.808 29.460 -1.440 0.000 1.423 265 W HN 0.585 nan 8.180 nan 0.000 0.571 266 M N 3.966 123.189 119.600 -0.628 0.000 2.077 266 M HA 0.426 4.907 4.480 0.002 0.000 0.348 266 M C -1.363 174.986 176.300 0.081 0.000 1.252 266 M CA 0.225 55.407 55.300 -0.197 0.000 1.096 266 M CB 0.127 32.576 32.600 -0.252 0.000 1.568 266 M HN 0.176 nan 8.290 nan 0.000 0.456 267 L N 4.911 126.278 121.223 0.239 0.000 2.329 267 L HA 0.521 4.862 4.340 0.002 0.000 0.279 267 L C -0.037 176.973 176.870 0.232 0.000 1.014 267 L CA -1.087 53.923 54.840 0.283 0.000 0.814 267 L CB 1.682 43.935 42.059 0.323 0.000 1.257 267 L HN 0.593 nan 8.230 nan 0.000 0.424 268 K N 1.436 121.823 120.400 -0.021 0.000 2.401 268 K HA 0.273 4.594 4.320 0.002 0.000 0.278 268 K C -0.658 175.878 176.600 -0.105 0.000 1.018 268 K CA -0.293 55.728 56.287 -0.443 0.000 0.981 268 K CB 0.676 32.682 32.500 -0.823 0.000 0.933 268 K HN 0.527 nan 8.250 nan 0.000 0.477 269 C N 1.740 120.967 119.300 -0.121 0.000 2.531 269 C HA 0.314 4.774 4.460 0.002 0.000 0.369 269 C C 0.183 175.262 174.990 0.148 0.000 1.258 269 C CA -1.072 57.981 59.018 0.058 0.000 1.876 269 C CB 1.094 28.822 27.740 -0.020 0.000 2.256 269 C HN 0.796 nan 8.230 nan 0.000 0.510 270 K N 0.431 120.909 120.400 0.130 0.000 2.504 270 K HA 0.265 4.586 4.320 0.002 0.000 0.278 270 K C 1.096 177.728 176.600 0.053 0.000 1.025 270 K CA 1.597 57.946 56.287 0.104 0.000 1.093 270 K CB -0.368 32.169 32.500 0.061 0.000 0.873 270 K HN 1.202 nan 8.250 nan 0.000 0.483 271 G N 4.640 113.430 108.800 -0.017 0.000 2.175 271 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 271 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 271 G C 0.658 175.493 174.900 -0.108 0.000 0.982 271 G CA 0.371 45.420 45.100 -0.086 0.000 0.641 271 G HN 0.922 nan 8.290 nan 0.000 0.527 272 W N 0.972 122.204 121.300 -0.113 0.000 2.350 272 W HA -0.037 4.624 4.660 0.001 0.000 0.289 272 W C 1.226 177.730 176.519 -0.024 0.000 1.215 272 W CA 1.484 58.736 57.345 -0.155 0.000 1.236 272 W CB -0.707 28.533 29.460 -0.367 0.000 1.130 272 W HN 0.404 nan 8.180 nan 0.000 0.541 273 E N 0.915 120.592 120.200 -0.872 0.000 2.153 273 E HA -0.153 4.198 4.350 0.002 0.000 0.194 273 E C 2.132 178.576 176.600 -0.261 0.000 0.988 273 E CA 2.921 58.862 56.400 -0.764 0.000 0.811 273 E CB -0.467 28.687 29.700 -0.911 0.000 0.746 273 E HN 0.388 nan 8.360 nan 0.000 0.466 274 T N -2.724 111.717 114.554 -0.188 0.000 3.084 274 T HA 0.127 4.478 4.350 0.002 0.000 0.270 274 T C -0.129 174.563 174.700 -0.013 0.000 1.008 274 T CA -0.413 61.638 62.100 -0.082 0.000 0.900 274 T CB 0.385 69.197 68.868 -0.093 0.000 1.084 274 T HN -0.109 nan 8.240 nan 0.000 0.538 275 D N 0.772 121.187 120.400 0.026 0.000 2.476 275 D HA 0.593 5.234 4.640 0.002 0.000 0.251 275 D C 0.987 177.387 176.300 0.166 0.000 1.291 275 D CA -0.481 53.565 54.000 0.077 0.000 0.939 275 D CB 1.658 42.493 40.800 0.059 0.000 1.221 275 D HN 0.062 nan 8.370 nan 0.000 0.567 276 A N 3.339 126.257 122.820 0.163 0.000 2.070 276 A HA -0.105 4.216 4.320 0.002 0.000 0.220 276 A C 1.031 178.787 177.584 0.287 0.000 1.159 276 A CA 1.129 53.295 52.037 0.214 0.000 0.656 276 A CB 0.111 19.181 19.000 0.117 0.000 0.800 276 A HN 0.500 nan 8.150 nan 0.000 0.453 277 D N -1.198 119.349 120.400 0.246 0.000 2.462 277 D HA 0.131 4.772 4.640 0.002 0.000 0.221 277 D C 0.108 176.573 176.300 0.276 0.000 1.173 277 D CA 0.152 54.296 54.000 0.239 0.000 0.831 277 D CB 0.304 41.178 40.800 0.123 0.000 1.001 277 D HN 0.175 nan 8.370 nan 0.000 0.499 278 S N 0.761 116.624 115.700 0.271 0.000 4.139 278 S HA 0.194 4.665 4.470 0.002 0.000 0.215 278 S C -0.904 173.619 174.600 -0.127 0.000 1.390 278 S CA -0.234 58.001 58.200 0.057 0.000 0.885 278 S CB -0.663 62.548 63.200 0.018 0.000 1.560 278 S HN 0.019 nan 8.310 nan 0.000 0.449 279 Y N 0.105 120.416 120.300 0.018 0.000 2.588 279 Y HA 0.563 5.114 4.550 0.002 0.000 0.343 279 Y C -0.075 175.820 175.900 -0.009 0.000 1.065 279 Y CA -1.225 56.892 58.100 0.028 0.000 1.038 279 Y CB 1.636 40.115 38.460 0.033 0.000 1.297 279 Y HN 0.196 nan 8.280 nan 0.000 0.467 280 V N -1.334 118.692 119.914 0.186 0.000 2.960 280 V HA 0.574 4.695 4.120 0.002 0.000 0.315 280 V C -1.641 174.588 176.094 0.225 0.000 1.087 280 V CA -1.183 61.203 62.300 0.143 0.000 0.982 280 V CB 2.036 33.888 31.823 0.049 0.000 1.039 280 V HN 0.702 nan 8.190 nan 0.000 0.437 281 Y N 2.945 123.307 120.300 0.105 0.000 2.350 281 Y HA 0.647 5.198 4.550 0.002 0.000 0.340 281 Y C -0.812 175.208 175.900 0.200 0.000 1.006 281 Y CA -0.922 57.243 58.100 0.109 0.000 1.166 281 Y CB 1.385 39.858 38.460 0.023 0.000 1.168 281 Y HN 0.753 nan 8.280 nan 0.000 0.502 282 F N 5.735 125.523 119.950 -0.269 0.000 2.467 282 F HA 0.451 4.979 4.527 0.002 0.000 0.336 282 F C -0.303 175.509 175.800 0.019 0.000 1.123 282 F CA -0.582 57.422 58.000 0.007 0.000 0.964 282 F CB 1.151 40.273 39.000 0.203 0.000 1.136 282 F HN 0.509 nan 8.300 nan 0.000 0.447 283 T N 4.396 118.815 114.554 -0.225 0.000 2.867 283 T HA 0.585 4.936 4.350 0.002 0.000 0.282 283 T C -0.280 174.452 174.700 0.054 0.000 1.000 283 T CA -0.676 61.452 62.100 0.048 0.000 1.042 283 T CB 1.289 70.201 68.868 0.074 0.000 0.973 283 T HN 0.505 nan 8.240 nan 0.000 0.465 284 I N 2.809 123.558 120.570 0.298 0.000 2.377 284 I HA 0.401 4.572 4.170 0.002 0.000 0.282 284 I C 0.805 177.054 176.117 0.220 0.000 1.091 284 I CA -0.868 60.604 61.300 0.288 0.000 1.207 284 I CB 0.261 38.429 38.000 0.281 0.000 1.429 284 I HN 0.868 nan 8.210 nan 0.000 0.491 285 A N 3.798 126.714 122.820 0.160 0.000 2.409 285 A HA 0.547 4.868 4.320 0.002 0.000 0.262 285 A C 1.428 179.105 177.584 0.155 0.000 1.113 285 A CA 0.161 52.274 52.037 0.126 0.000 0.790 285 A CB 0.799 19.848 19.000 0.081 0.000 1.046 285 A HN 0.828 nan 8.150 nan 0.000 0.496 286 A N 2.690 125.581 122.820 0.119 0.000 1.978 286 A HA -0.179 4.141 4.320 0.002 0.000 0.220 286 A C 1.651 179.316 177.584 0.135 0.000 1.170 286 A CA 1.847 53.955 52.037 0.119 0.000 0.636 286 A CB -0.569 18.470 19.000 0.065 0.000 0.810 286 A HN 1.009 nan 8.150 nan 0.000 0.448 287 N N -0.822 117.944 118.700 0.110 0.000 2.383 287 N HA 0.051 4.792 4.740 0.002 0.000 0.192 287 N C 0.640 176.230 175.510 0.133 0.000 1.141 287 N CA 0.431 53.546 53.050 0.109 0.000 0.851 287 N CB -0.150 38.379 38.487 0.070 0.000 0.976 287 N HN 0.540 nan 8.380 nan 0.000 0.465 288 M N -1.392 118.311 119.600 0.171 0.000 2.496 288 M HA 0.171 4.652 4.480 0.002 0.000 0.330 288 M C 0.777 177.208 176.300 0.219 0.000 1.133 288 M CA -0.525 54.871 55.300 0.161 0.000 0.964 288 M CB 0.292 32.961 32.600 0.114 0.000 1.401 288 M HN 0.172 nan 8.290 nan 0.000 0.520 289 W N 3.267 124.612 121.300 0.075 0.000 2.358 289 W HA -0.069 4.592 4.660 0.002 0.000 0.303 289 W C -1.350 175.227 176.519 0.096 0.000 1.208 289 W CA 1.852 59.252 57.345 0.091 0.000 1.274 289 W CB -0.943 28.572 29.460 0.091 0.000 1.138 289 W HN 0.140 nan 8.180 nan 0.000 0.515 290 P HA -0.214 nan 4.420 nan 0.000 0.215 290 P C 1.283 178.534 177.300 -0.082 0.000 1.153 290 P CA 2.292 65.365 63.100 -0.045 0.000 0.853 290 P CB -0.187 31.551 31.700 0.062 0.000 0.788 291 Q N -0.681 119.116 119.800 -0.005 0.000 2.050 291 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 291 Q C 2.186 178.108 176.000 -0.130 0.000 0.980 291 Q CA 1.386 57.222 55.803 0.054 0.000 0.840 291 Q CB -1.002 27.814 28.738 0.131 0.000 0.898 291 Q HN 0.246 nan 8.270 nan 0.000 0.424 292 I N -0.293 120.154 120.570 -0.205 0.000 2.163 292 I HA -0.362 3.809 4.170 0.002 0.000 0.243 292 I C 2.097 177.943 176.117 -0.452 0.000 1.085 292 I CA 0.857 61.975 61.300 -0.304 0.000 1.347 292 I CB -0.336 37.537 38.000 -0.212 0.000 1.044 292 I HN 0.319 nan 8.210 nan 0.000 0.408 293 C N 0.556 119.504 119.300 -0.587 0.000 2.413 293 C HA -0.197 4.264 4.460 0.002 0.000 0.276 293 C C 2.462 177.272 174.990 -0.299 0.000 1.248 293 C CA 0.908 59.629 59.018 -0.494 0.000 1.742 293 C CB -1.085 26.366 27.740 -0.481 0.000 2.017 293 C HN 0.530 nan 8.230 nan 0.000 0.481 294 D N 0.061 120.341 120.400 -0.199 0.000 2.097 294 D HA -0.153 4.488 4.640 0.002 0.000 0.195 294 D C 2.047 178.271 176.300 -0.126 0.000 0.989 294 D CA 1.109 55.072 54.000 -0.061 0.000 0.827 294 D CB -0.568 40.316 40.800 0.141 0.000 0.966 294 D HN 0.479 nan 8.370 nan 0.000 0.456 295 M N 0.582 119.898 119.600 -0.474 0.000 2.082 295 M HA -0.158 4.323 4.480 0.002 0.000 0.258 295 M C 1.768 177.889 176.300 -0.298 0.000 1.069 295 M CA 1.587 56.440 55.300 -0.745 0.000 1.102 295 M CB -0.046 31.790 32.600 -1.273 0.000 1.336 295 M HN 0.093 nan 8.290 nan 0.000 0.404 296 I N -3.230 117.165 120.570 -0.291 0.000 3.861 296 I HA 0.178 4.349 4.170 0.002 0.000 0.329 296 I C -0.133 175.909 176.117 -0.125 0.000 1.321 296 I CA -0.020 61.168 61.300 -0.187 0.000 1.126 296 I CB -0.427 37.451 38.000 -0.202 0.000 1.018 296 I HN 0.239 nan 8.210 nan 0.000 0.407 297 D N 2.850 123.173 120.400 -0.129 0.000 2.697 297 D HA -0.173 4.468 4.640 0.002 0.000 0.238 297 D C -0.246 175.902 176.300 -0.254 0.000 1.152 297 D CA 0.762 54.687 54.000 -0.125 0.000 0.666 297 D CB -0.385 40.387 40.800 -0.047 0.000 1.037 297 D HN 0.431 nan 8.370 nan 0.000 0.423 298 K N 0.410 120.576 120.400 -0.391 0.000 2.961 298 K HA 0.210 4.531 4.320 0.002 0.000 0.187 298 K C -1.781 174.563 176.600 -0.427 0.000 1.110 298 K CA -1.266 54.625 56.287 -0.660 0.000 0.968 298 K CB 1.372 33.058 32.500 -1.357 0.000 1.287 298 K HN 0.218 nan 8.250 nan 0.000 0.578 299 P HA -0.201 nan 4.420 nan 0.000 0.220 299 P C 0.995 178.246 177.300 -0.081 0.000 1.148 299 P CA 1.133 64.153 63.100 -0.134 0.000 0.803 299 P CB 0.327 31.974 31.700 -0.088 0.000 0.782 300 E N -1.046 119.075 120.200 -0.132 0.000 2.333 300 E HA -0.179 4.172 4.350 0.002 0.000 0.198 300 E C 1.157 177.838 176.600 0.135 0.000 1.007 300 E CA 0.901 57.283 56.400 -0.031 0.000 0.845 300 E CB -0.991 28.666 29.700 -0.071 0.000 0.766 300 E HN 0.303 nan 8.360 nan 0.000 0.507 301 W N 1.751 122.966 121.300 -0.141 0.000 3.139 301 W HA 0.264 4.925 4.660 0.002 0.000 0.260 301 W C 1.818 178.486 176.519 0.248 0.000 1.312 301 W CA -0.536 56.768 57.345 -0.069 0.000 1.606 301 W CB -0.045 29.321 29.460 -0.156 0.000 1.118 301 W HN 0.081 nan 8.180 nan 0.000 0.675 302 K N 0.086 120.671 120.400 0.308 0.000 2.026 302 K HA -0.126 4.195 4.320 0.002 0.000 0.208 302 K C 0.744 177.516 176.600 0.287 0.000 1.048 302 K CA 1.458 57.915 56.287 0.282 0.000 0.929 302 K CB -0.115 32.458 32.500 0.120 0.000 0.713 302 K HN -0.040 nan 8.250 nan 0.000 0.439 303 D N 0.465 120.987 120.400 0.204 0.000 2.363 303 D HA -0.007 4.634 4.640 0.002 0.000 0.214 303 D C -0.314 176.072 176.300 0.144 0.000 1.093 303 D CA 0.236 54.327 54.000 0.151 0.000 0.837 303 D CB 0.228 41.089 40.800 0.102 0.000 0.948 303 D HN 0.071 nan 8.370 nan 0.000 0.507 304 D N 1.579 122.097 120.400 0.198 0.000 2.316 304 D HA 0.075 4.716 4.640 0.002 0.000 0.245 304 D C -1.495 174.883 176.300 0.130 0.000 1.171 304 D CA -2.032 52.076 54.000 0.182 0.000 0.856 304 D CB 2.178 43.141 40.800 0.272 0.000 1.090 304 D HN -0.072 nan 8.370 nan 0.000 0.476 305 P HA -0.054 nan 4.420 nan 0.000 0.226 305 P C 0.859 178.088 177.300 -0.118 0.000 1.153 305 P CA 0.410 63.492 63.100 -0.029 0.000 0.777 305 P CB 0.233 31.915 31.700 -0.030 0.000 0.794 306 A N -1.588 121.160 122.820 -0.121 0.000 2.121 306 A HA -0.105 4.216 4.320 0.002 0.000 0.218 306 A C 1.480 178.688 177.584 -0.628 0.000 1.154 306 A CA 1.061 52.895 52.037 -0.339 0.000 0.679 306 A CB -1.092 17.709 19.000 -0.333 0.000 0.795 306 A HN 0.179 nan 8.150 nan 0.000 0.458 307 Y N -1.093 118.998 120.300 -0.349 0.000 2.452 307 Y HA 0.078 4.629 4.550 0.002 0.000 0.262 307 Y C 1.637 177.044 175.900 -0.821 0.000 1.089 307 Y CA 0.278 58.050 58.100 -0.548 0.000 1.262 307 Y CB 0.289 38.550 38.460 -0.332 0.000 1.236 307 Y HN 0.495 nan 8.280 nan 0.000 0.512 308 N N 0.375 118.880 118.700 -0.324 0.000 2.268 308 N HA 0.037 4.778 4.740 0.002 0.000 0.204 308 N C -0.176 175.171 175.510 -0.273 0.000 1.124 308 N CA 0.511 53.350 53.050 -0.351 0.000 0.838 308 N CB -0.298 38.261 38.487 0.121 0.000 0.994 308 N HN 0.167 nan 8.380 nan 0.000 0.489 309 T N -4.795 109.572 114.554 -0.310 0.000 2.916 309 T HA 0.352 4.703 4.350 0.002 0.000 0.292 309 T C 0.481 175.046 174.700 -0.226 0.000 1.055 309 T CA -0.929 61.062 62.100 -0.183 0.000 1.009 309 T CB 0.852 69.659 68.868 -0.102 0.000 1.118 309 T HN -0.063 nan 8.240 nan 0.000 0.497 310 F N 1.814 121.636 119.950 -0.213 0.000 2.091 310 F HA -0.089 4.439 4.527 0.001 0.000 0.299 310 F C 2.004 177.684 175.800 -0.200 0.000 1.103 310 F CA 1.991 59.875 58.000 -0.193 0.000 1.228 310 F CB -0.406 38.528 39.000 -0.112 0.000 0.984 310 F HN 0.707 nan 8.300 nan 0.000 0.477 311 E N 0.326 120.397 120.200 -0.215 0.000 2.077 311 E HA -0.055 4.296 4.350 0.002 0.000 0.193 311 E C 2.524 178.901 176.600 -0.372 0.000 0.989 311 E CA 1.270 57.492 56.400 -0.296 0.000 0.800 311 E CB -1.172 28.477 29.700 -0.086 0.000 0.746 311 E HN 0.516 nan 8.360 nan 0.000 0.452 312 G N 0.566 109.167 108.800 -0.333 0.000 2.432 312 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 312 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 312 G C 1.464 176.061 174.900 -0.506 0.000 1.135 312 G CA 0.535 45.410 45.100 -0.376 0.000 0.767 312 G HN 0.130 nan 8.290 nan 0.000 0.550 313 R N -0.197 119.956 120.500 -0.579 0.000 2.276 313 R HA 0.115 4.456 4.340 0.002 0.000 0.203 313 R C 2.441 178.401 176.300 -0.567 0.000 1.017 313 R CA 0.205 55.929 56.100 -0.627 0.000 1.010 313 R CB -0.108 29.807 30.300 -0.641 0.000 0.900 313 R HN 0.288 nan 8.270 nan 0.000 0.469 314 V N 2.495 122.053 119.914 -0.593 0.000 2.380 314 V HA -0.258 3.863 4.120 0.002 0.000 0.251 314 V C 1.749 177.627 176.094 -0.360 0.000 1.063 314 V CA 2.231 64.227 62.300 -0.507 0.000 1.055 314 V CB -0.523 31.009 31.823 -0.485 0.000 0.657 314 V HN 0.472 nan 8.190 nan 0.000 0.455 315 D N 0.576 120.771 120.400 -0.342 0.000 2.349 315 D HA -0.109 4.532 4.640 0.002 0.000 0.224 315 D C 1.295 177.427 176.300 -0.280 0.000 1.029 315 D CA 0.765 54.603 54.000 -0.270 0.000 0.879 315 D CB -0.212 40.446 40.800 -0.236 0.000 0.906 315 D HN 0.712 nan 8.370 nan 0.000 0.528 316 K N -1.243 118.945 120.400 -0.354 0.000 2.608 316 K HA 0.142 4.463 4.320 0.002 0.000 0.209 316 K C 1.198 177.583 176.600 -0.359 0.000 1.369 316 K CA -0.477 55.602 56.287 -0.345 0.000 1.029 316 K CB -0.339 31.897 32.500 -0.441 0.000 1.139 316 K HN -0.062 nan 8.250 nan 0.000 0.623 317 L N 1.374 122.362 121.223 -0.392 0.000 2.079 317 L HA -0.012 4.328 4.340 0.002 0.000 0.210 317 L C 1.900 178.549 176.870 -0.368 0.000 1.081 317 L CA 1.812 56.404 54.840 -0.414 0.000 0.752 317 L CB -0.317 41.536 42.059 -0.343 0.000 0.896 317 L HN 0.306 nan 8.230 nan 0.000 0.433 318 M N -1.143 118.235 119.600 -0.370 0.000 2.229 318 M HA -0.140 4.341 4.480 0.002 0.000 0.264 318 M C 1.873 178.091 176.300 -0.136 0.000 1.063 318 M CA 1.194 56.272 55.300 -0.370 0.000 1.114 318 M CB -1.335 30.682 32.600 -0.972 0.000 1.387 318 M HN 0.312 nan 8.290 nan 0.000 0.420 319 D N 0.552 120.883 120.400 -0.115 0.000 2.117 319 D HA -0.090 4.551 4.640 0.002 0.000 0.197 319 D C 2.167 178.495 176.300 0.046 0.000 0.987 319 D CA 1.223 55.220 54.000 -0.005 0.000 0.829 319 D CB -0.015 40.766 40.800 -0.032 0.000 0.961 319 D HN 0.366 nan 8.370 nan 0.000 0.460 320 I N 0.585 121.122 120.570 -0.056 0.000 2.179 320 I HA -0.276 3.895 4.170 0.002 0.000 0.242 320 I C 2.278 178.419 176.117 0.039 0.000 1.088 320 I CA 0.897 62.211 61.300 0.024 0.000 1.357 320 I CB -0.271 37.661 38.000 -0.115 0.000 1.051 320 I HN -0.136 nan 8.210 nan 0.000 0.409 321 F N 0.604 120.555 119.950 0.001 0.000 2.126 321 F HA -0.279 4.249 4.527 0.002 0.000 0.299 321 F C 2.998 178.760 175.800 -0.064 0.000 1.096 321 F CA 1.784 59.752 58.000 -0.054 0.000 1.255 321 F CB -1.195 37.720 39.000 -0.142 0.000 0.997 321 F HN 0.049 nan 8.300 nan 0.000 0.479 322 S N -0.309 115.489 115.700 0.163 0.000 2.370 322 S HA -0.275 4.196 4.470 0.002 0.000 0.226 322 S C 2.122 176.775 174.600 0.089 0.000 1.033 322 S CA 1.404 59.673 58.200 0.114 0.000 1.011 322 S CB -0.774 62.504 63.200 0.131 0.000 0.852 322 S HN 0.303 nan 8.310 nan 0.000 0.457 323 F N 1.747 121.702 119.950 0.008 0.000 2.113 323 F HA 0.109 4.637 4.527 0.002 0.000 0.297 323 F C 1.875 177.590 175.800 -0.141 0.000 1.103 323 F CA 1.265 59.259 58.000 -0.010 0.000 1.248 323 F CB -0.497 38.569 39.000 0.110 0.000 0.999 323 F HN 0.221 nan 8.300 nan 0.000 0.475 324 I N 0.359 120.772 120.570 -0.262 0.000 2.163 324 I HA -0.327 3.844 4.170 0.002 0.000 0.243 324 I C 2.490 178.029 176.117 -0.964 0.000 1.085 324 I CA 1.925 62.845 61.300 -0.632 0.000 1.347 324 I CB -0.660 36.979 38.000 -0.601 0.000 1.044 324 I HN 0.241 nan 8.210 nan 0.000 0.408 325 E N 0.735 120.558 120.200 -0.629 0.000 2.130 325 E HA -0.304 4.047 4.350 0.002 0.000 0.196 325 E C 2.111 178.440 176.600 -0.451 0.000 0.998 325 E CA 2.246 58.322 56.400 -0.539 0.000 0.806 325 E CB -0.053 29.540 29.700 -0.178 0.000 0.738 325 E HN 0.621 nan 8.360 nan 0.000 0.459 326 T N -0.747 113.571 114.554 -0.394 0.000 2.803 326 T HA -0.140 4.211 4.350 0.002 0.000 0.269 326 T C 1.588 176.125 174.700 -0.272 0.000 1.052 326 T CA 1.044 62.972 62.100 -0.287 0.000 1.136 326 T CB -0.153 68.539 68.868 -0.294 0.000 0.864 326 T HN 0.007 nan 8.240 nan 0.000 0.467 327 K N 0.482 120.625 120.400 -0.429 0.000 2.439 327 K HA 0.107 4.428 4.320 0.002 0.000 0.197 327 K C 1.018 177.768 176.600 0.250 0.000 1.041 327 K CA 0.450 56.652 56.287 -0.143 0.000 0.970 327 K CB -0.323 32.086 32.500 -0.153 0.000 0.773 327 K HN 0.493 nan 8.250 nan 0.000 0.479 328 F N -0.066 119.910 119.950 0.043 0.000 2.695 328 F HA 0.304 4.832 4.527 0.002 0.000 0.303 328 F C 1.887 177.718 175.800 0.052 0.000 1.091 328 F CA -1.116 56.934 58.000 0.082 0.000 1.300 328 F CB -0.897 38.130 39.000 0.045 0.000 1.071 328 F HN -0.124 nan 8.300 nan 0.000 0.578 329 A N -0.209 122.725 122.820 0.189 0.000 2.019 329 A HA -0.143 4.178 4.320 0.002 0.000 0.219 329 A C 1.469 179.128 177.584 0.126 0.000 1.164 329 A CA 1.897 54.025 52.037 0.151 0.000 0.644 329 A CB -0.397 18.664 19.000 0.100 0.000 0.805 329 A HN 0.168 nan 8.150 nan 0.000 0.449 330 D N -0.756 119.702 120.400 0.097 0.000 2.440 330 D HA 0.187 4.828 4.640 0.002 0.000 0.216 330 D C -0.239 176.089 176.300 0.046 0.000 1.150 330 D CA 0.245 54.278 54.000 0.055 0.000 0.832 330 D CB 0.416 41.229 40.800 0.021 0.000 0.992 330 D HN 0.399 nan 8.370 nan 0.000 0.502 331 K N 1.427 121.876 120.400 0.080 0.000 2.324 331 K HA 0.221 4.542 4.320 0.002 0.000 0.253 331 K C -0.447 176.184 176.600 0.050 0.000 0.932 331 K CA -0.860 55.461 56.287 0.057 0.000 0.799 331 K CB 2.177 34.720 32.500 0.073 0.000 1.154 331 K HN -0.084 nan 8.250 nan 0.000 0.425 332 D N 1.272 121.696 120.400 0.040 0.000 2.398 332 D HA -0.034 4.607 4.640 0.002 0.000 0.247 332 D C 0.920 177.192 176.300 -0.046 0.000 1.227 332 D CA -0.305 53.707 54.000 0.020 0.000 0.980 332 D CB 0.744 41.587 40.800 0.071 0.000 1.106 332 D HN 0.519 nan 8.370 nan 0.000 0.493 333 K N -0.264 120.034 120.400 -0.171 0.000 2.211 333 K HA -0.134 4.187 4.320 0.002 0.000 0.203 333 K C 1.715 178.126 176.600 -0.315 0.000 1.050 333 K CA 1.044 57.150 56.287 -0.302 0.000 0.945 333 K CB -0.504 31.745 32.500 -0.418 0.000 0.732 333 K HN 0.439 nan 8.250 nan 0.000 0.451 334 F N 2.194 122.159 119.950 0.025 0.000 2.234 334 F HA 0.026 4.554 4.527 0.002 0.000 0.296 334 F C 2.307 178.129 175.800 0.035 0.000 1.089 334 F CA 0.831 58.849 58.000 0.030 0.000 1.343 334 F CB -0.107 38.910 39.000 0.029 0.000 1.040 334 F HN 0.021 nan 8.300 nan 0.000 0.498 335 E N 0.393 120.706 120.200 0.188 0.000 2.051 335 E HA -0.175 4.176 4.350 0.002 0.000 0.192 335 E C 2.340 179.024 176.600 0.141 0.000 0.991 335 E CA 1.530 58.007 56.400 0.129 0.000 0.799 335 E CB -0.398 29.347 29.700 0.075 0.000 0.748 335 E HN 0.162 nan 8.360 nan 0.000 0.449 336 V N 1.181 121.128 119.914 0.054 0.000 2.287 336 V HA -0.278 3.843 4.120 0.002 0.000 0.248 336 V C 2.325 178.442 176.094 0.039 0.000 1.053 336 V CA 2.206 64.492 62.300 -0.024 0.000 1.027 336 V CB -0.771 30.770 31.823 -0.471 0.000 0.646 336 V HN 0.348 nan 8.190 nan 0.000 0.447 337 T N -0.572 114.002 114.554 0.035 0.000 2.708 337 T HA -0.257 4.094 4.350 0.002 0.000 0.266 337 T C 1.892 176.677 174.700 0.142 0.000 1.037 337 T CA 1.909 64.057 62.100 0.080 0.000 1.146 337 T CB -0.224 68.702 68.868 0.096 0.000 0.865 337 T HN 0.675 nan 8.240 nan 0.000 0.435 338 E N -0.588 119.719 120.200 0.178 0.000 2.077 338 E HA -0.180 4.170 4.350 0.002 0.000 0.193 338 E C 2.015 178.778 176.600 0.271 0.000 0.989 338 E CA 1.078 57.590 56.400 0.187 0.000 0.800 338 E CB -0.171 29.625 29.700 0.161 0.000 0.746 338 E HN 0.576 nan 8.360 nan 0.000 0.452 339 W N 1.335 122.690 121.300 0.090 0.000 2.354 339 W HA -0.096 4.565 4.660 0.002 0.000 0.315 339 W C 2.264 178.937 176.519 0.257 0.000 1.206 339 W CA 2.165 59.602 57.345 0.153 0.000 1.290 339 W CB -1.012 28.523 29.460 0.125 0.000 1.152 339 W HN 0.176 nan 8.180 nan 0.000 0.489 340 A N 0.620 123.544 122.820 0.172 0.000 1.940 340 A HA -0.052 4.269 4.320 0.002 0.000 0.219 340 A C 2.168 179.842 177.584 0.150 0.000 1.176 340 A CA 2.882 54.965 52.037 0.076 0.000 0.631 340 A CB -1.452 17.587 19.000 0.065 0.000 0.814 340 A HN 0.403 nan 8.150 nan 0.000 0.446 341 A N -0.832 122.074 122.820 0.143 0.000 1.972 341 A HA -0.202 4.119 4.320 0.002 0.000 0.219 341 A C 2.050 179.695 177.584 0.101 0.000 1.169 341 A CA 1.536 53.637 52.037 0.106 0.000 0.635 341 A CB -0.542 18.515 19.000 0.094 0.000 0.810 341 A HN 0.669 nan 8.150 nan 0.000 0.446 342 Q N -1.725 118.154 119.800 0.133 0.000 2.197 342 Q HA -0.216 4.125 4.340 0.002 0.000 0.207 342 Q C 1.277 177.201 176.000 -0.127 0.000 0.984 342 Q CA 1.842 57.653 55.803 0.015 0.000 0.869 342 Q CB -0.280 28.475 28.738 0.029 0.000 0.906 342 Q HN 0.900 nan 8.270 nan 0.000 0.426 343 Y N -1.176 119.137 120.300 0.022 0.000 2.482 343 Y HA 0.160 4.711 4.550 0.002 0.000 0.270 343 Y C 1.507 177.402 175.900 -0.008 0.000 1.152 343 Y CA 0.417 58.515 58.100 -0.003 0.000 1.292 343 Y CB 0.666 39.101 38.460 -0.042 0.000 1.070 343 Y HN 0.198 nan 8.280 nan 0.000 0.528 344 G N 1.140 110.001 108.800 0.102 0.000 2.160 344 G HA2 -0.313 3.648 3.960 0.002 0.000 0.251 344 G HA3 -0.313 3.648 3.960 0.002 0.000 0.251 344 G C 0.022 174.946 174.900 0.041 0.000 1.008 344 G CA 0.046 45.181 45.100 0.059 0.000 0.724 344 G HN 0.333 nan 8.290 nan 0.000 0.514 345 I N 1.500 122.088 120.570 0.031 0.000 2.352 345 I HA 0.244 4.415 4.170 0.002 0.000 0.290 345 I C -1.844 174.208 176.117 -0.109 0.000 1.036 345 I CA -2.215 59.039 61.300 -0.076 0.000 1.336 345 I CB 1.233 39.131 38.000 -0.170 0.000 1.407 345 I HN -0.142 nan 8.210 nan 0.000 0.497 346 P HA 0.032 nan 4.420 nan 0.000 0.264 346 P C -0.848 176.386 177.300 -0.109 0.000 1.229 346 P CA -0.013 63.050 63.100 -0.062 0.000 0.780 346 P CB 0.279 31.969 31.700 -0.018 0.000 0.808 347 C N 3.762 123.036 119.300 -0.043 0.000 3.113 347 C HA 0.850 5.311 4.460 0.002 0.000 0.376 347 C C -0.465 174.558 174.990 0.055 0.000 1.077 347 C CA 0.090 59.106 59.018 -0.003 0.000 1.253 347 C CB 1.022 28.731 27.740 -0.052 0.000 1.637 347 C HN 0.703 nan 8.230 nan 0.000 0.535 348 G N 4.543 113.398 108.800 0.092 0.000 2.660 348 G HA2 0.799 4.760 3.960 0.002 0.000 0.290 348 G HA3 0.799 4.760 3.960 0.002 0.000 0.290 348 G C -3.482 171.455 174.900 0.062 0.000 1.432 348 G CA -0.718 44.427 45.100 0.075 0.000 0.807 348 G HN 0.626 nan 8.290 nan 0.000 0.485 349 P HA 0.359 nan 4.420 nan 0.000 0.281 349 P C -0.076 177.225 177.300 0.001 0.000 1.249 349 P CA -0.366 62.695 63.100 -0.064 0.000 0.810 349 P CB 1.801 33.354 31.700 -0.244 0.000 1.008 350 V N 4.164 124.086 119.914 0.013 0.000 2.403 350 V HA 0.036 4.157 4.120 0.002 0.000 0.265 350 V C 0.987 177.092 176.094 0.019 0.000 1.034 350 V CA 0.297 62.615 62.300 0.031 0.000 1.036 350 V CB -0.539 31.324 31.823 0.067 0.000 1.032 350 V HN 0.479 nan 8.190 nan 0.000 0.478 351 M N 4.698 124.321 119.600 0.038 0.000 2.162 351 M HA 0.248 4.729 4.480 0.002 0.000 0.356 351 M C 0.634 176.971 176.300 0.062 0.000 1.303 351 M CA 0.280 55.625 55.300 0.075 0.000 1.116 351 M CB 1.162 33.813 32.600 0.086 0.000 1.632 351 M HN 0.774 nan 8.290 nan 0.000 0.469 352 S N 3.375 119.125 115.700 0.083 0.000 2.593 352 S HA 0.258 4.728 4.470 0.002 0.000 0.269 352 S C 1.257 175.891 174.600 0.057 0.000 1.334 352 S CA -0.663 57.578 58.200 0.070 0.000 1.015 352 S CB 0.962 64.214 63.200 0.087 0.000 0.912 352 S HN 0.635 nan 8.310 nan 0.000 0.541 353 M N 1.316 120.939 119.600 0.038 0.000 2.159 353 M HA -0.048 4.433 4.480 0.002 0.000 0.263 353 M C 2.067 178.378 176.300 0.018 0.000 1.063 353 M CA 1.696 57.006 55.300 0.017 0.000 1.110 353 M CB -1.673 30.932 32.600 0.008 0.000 1.374 353 M HN 0.934 nan 8.290 nan 0.000 0.411 354 K N 0.578 121.013 120.400 0.059 0.000 2.032 354 K HA -0.188 4.133 4.320 0.002 0.000 0.209 354 K C 1.829 178.516 176.600 0.145 0.000 1.048 354 K CA 1.666 58.022 56.287 0.116 0.000 0.927 354 K CB 0.022 32.607 32.500 0.142 0.000 0.712 354 K HN 0.360 nan 8.250 nan 0.000 0.441 355 E N 0.414 120.689 120.200 0.125 0.000 2.085 355 E HA -0.195 4.156 4.350 0.002 0.000 0.194 355 E C 2.070 178.718 176.600 0.080 0.000 0.994 355 E CA 1.363 57.843 56.400 0.133 0.000 0.801 355 E CB -0.051 29.753 29.700 0.174 0.000 0.743 355 E HN 0.296 nan 8.360 nan 0.000 0.453 356 L N 0.323 121.569 121.223 0.039 0.000 2.056 356 L HA -0.124 4.217 4.340 0.002 0.000 0.207 356 L C 2.552 179.380 176.870 -0.069 0.000 1.078 356 L CA 0.851 55.689 54.840 -0.004 0.000 0.749 356 L CB -0.401 41.653 42.059 -0.009 0.000 0.901 356 L HN 0.137 nan 8.230 nan 0.000 0.433 357 A N -0.857 121.873 122.820 -0.149 0.000 1.978 357 A HA -0.199 4.122 4.320 0.002 0.000 0.220 357 A C 1.728 179.029 177.584 -0.471 0.000 1.170 357 A CA 1.455 53.281 52.037 -0.353 0.000 0.636 357 A CB -0.540 18.147 19.000 -0.522 0.000 0.810 357 A HN 0.502 nan 8.150 nan 0.000 0.448 358 H N -1.274 117.800 119.070 0.005 0.000 2.592 358 H HA 0.150 4.707 4.556 0.002 0.000 0.279 358 H C -0.735 174.586 175.328 -0.011 0.000 1.089 358 H CA -0.387 55.659 56.048 -0.003 0.000 1.150 358 H CB -0.132 29.631 29.762 0.001 0.000 1.575 358 H HN 0.524 nan 8.280 nan 0.000 0.547 359 D N 3.245 123.673 120.400 0.047 0.000 2.371 359 D HA 0.022 4.663 4.640 0.002 0.000 0.256 359 D C -1.176 175.126 176.300 0.003 0.000 1.193 359 D CA -1.639 52.373 54.000 0.021 0.000 0.881 359 D CB 1.683 42.488 40.800 0.008 0.000 1.143 359 D HN 0.050 nan 8.370 nan 0.000 0.473 360 P HA -0.126 nan 4.420 nan 0.000 0.217 360 P C 1.152 178.439 177.300 -0.021 0.000 1.150 360 P CA 0.701 63.794 63.100 -0.011 0.000 0.832 360 P CB 0.237 31.927 31.700 -0.017 0.000 0.787 361 S N 0.151 115.837 115.700 -0.024 0.000 2.356 361 S HA -0.085 4.386 4.470 0.002 0.000 0.223 361 S C 2.007 176.588 174.600 -0.032 0.000 1.032 361 S CA 1.062 59.246 58.200 -0.027 0.000 1.005 361 S CB -1.098 62.089 63.200 -0.023 0.000 0.867 361 S HN 0.131 nan 8.310 nan 0.000 0.449 362 L N 1.146 122.350 121.223 -0.032 0.000 2.131 362 L HA -0.162 4.179 4.340 0.002 0.000 0.210 362 L C 2.654 179.492 176.870 -0.052 0.000 1.092 362 L CA 1.145 55.960 54.840 -0.043 0.000 0.759 362 L CB -0.455 41.579 42.059 -0.042 0.000 0.903 362 L HN 0.376 nan 8.230 nan 0.000 0.435 363 Q N -0.344 119.429 119.800 -0.045 0.000 2.137 363 Q HA -0.202 4.139 4.340 0.002 0.000 0.198 363 Q C 2.172 178.143 176.000 -0.049 0.000 0.960 363 Q CA 0.995 56.769 55.803 -0.049 0.000 0.847 363 Q CB -0.027 28.688 28.738 -0.038 0.000 0.915 363 Q HN 0.351 nan 8.270 nan 0.000 0.448 364 K N 0.979 121.354 120.400 -0.041 0.000 2.063 364 K HA -0.153 4.168 4.320 0.002 0.000 0.208 364 K C 1.800 178.372 176.600 -0.046 0.000 1.048 364 K CA 1.738 58.002 56.287 -0.039 0.000 0.928 364 K CB 0.004 32.484 32.500 -0.033 0.000 0.713 364 K HN 0.248 nan 8.250 nan 0.000 0.442 365 V N -2.741 117.142 119.914 -0.052 0.000 3.623 365 V HA 0.319 4.440 4.120 0.002 0.000 0.271 365 V C 0.842 176.892 176.094 -0.073 0.000 1.248 365 V CA 0.547 62.811 62.300 -0.059 0.000 1.156 365 V CB -0.289 31.499 31.823 -0.058 0.000 0.870 365 V HN 0.466 nan 8.190 nan 0.000 0.453 366 G N 0.099 108.853 108.800 -0.077 0.000 2.147 366 G HA2 -0.281 3.680 3.960 0.002 0.000 0.244 366 G HA3 -0.281 3.680 3.960 0.002 0.000 0.244 366 G C 0.497 175.332 174.900 -0.109 0.000 1.005 366 G CA 0.727 45.770 45.100 -0.095 0.000 0.713 366 G HN 0.544 nan 8.290 nan 0.000 0.515 367 T N -0.855 113.641 114.554 -0.098 0.000 3.010 367 T HA 0.285 4.636 4.350 0.002 0.000 0.252 367 T C 1.103 175.745 174.700 -0.096 0.000 1.047 367 T CA 1.081 63.119 62.100 -0.103 0.000 1.140 367 T CB 0.492 69.303 68.868 -0.094 0.000 0.885 367 T HN 0.285 nan 8.240 nan 0.000 0.464 368 V N 2.762 122.623 119.914 -0.087 0.000 2.370 368 V HA 0.490 4.611 4.120 0.002 0.000 0.283 368 V C -0.564 175.472 176.094 -0.097 0.000 1.023 368 V CA -0.627 61.620 62.300 -0.087 0.000 0.857 368 V CB 1.564 33.340 31.823 -0.079 0.000 0.985 368 V HN 0.040 nan 8.190 nan 0.000 0.443 369 V N 4.280 124.124 119.914 -0.115 0.000 2.540 369 V HA 0.388 4.509 4.120 0.002 0.000 0.302 369 V C -0.022 175.983 176.094 -0.148 0.000 1.035 369 V CA -0.788 61.429 62.300 -0.137 0.000 0.873 369 V CB 1.964 33.675 31.823 -0.188 0.000 0.992 369 V HN 0.949 nan 8.190 nan 0.000 0.428 370 E N 3.670 123.791 120.200 -0.131 0.000 2.180 370 E HA 0.385 4.736 4.350 0.002 0.000 0.283 370 E C -0.931 175.557 176.600 -0.188 0.000 1.061 370 E CA -0.372 55.942 56.400 -0.144 0.000 0.861 370 E CB 1.217 30.866 29.700 -0.084 0.000 1.056 370 E HN 0.522 nan 8.360 nan 0.000 0.407 371 V N 5.183 124.909 119.914 -0.314 0.000 2.498 371 V HA 0.089 4.210 4.120 0.002 0.000 0.279 371 V C 0.162 176.143 176.094 -0.188 0.000 1.048 371 V CA -0.726 61.392 62.300 -0.303 0.000 0.967 371 V CB 1.443 32.962 31.823 -0.506 0.000 0.988 371 V HN 0.497 nan 8.190 nan 0.000 0.473 372 V N 4.389 124.249 119.914 -0.090 0.000 2.427 372 V HA 0.255 4.376 4.120 0.002 0.000 0.268 372 V C 0.037 176.141 176.094 0.016 0.000 1.046 372 V CA 0.104 62.386 62.300 -0.029 0.000 0.970 372 V CB 1.061 32.875 31.823 -0.015 0.000 1.001 372 V HN 0.937 nan 8.190 nan 0.000 0.476 373 D N 3.651 124.080 120.400 0.050 0.000 2.402 373 D HA 0.272 4.913 4.640 0.002 0.000 0.252 373 D C 0.701 177.048 176.300 0.079 0.000 1.294 373 D CA -0.444 53.615 54.000 0.098 0.000 0.948 373 D CB 1.675 42.587 40.800 0.186 0.000 1.202 373 D HN 0.569 nan 8.370 nan 0.000 0.561 374 E N 2.024 122.262 120.200 0.062 0.000 2.274 374 E HA 0.010 4.361 4.350 0.002 0.000 0.194 374 E C 1.677 178.307 176.600 0.051 0.000 0.996 374 E CA 0.731 57.160 56.400 0.048 0.000 0.840 374 E CB 0.648 30.370 29.700 0.038 0.000 0.772 374 E HN 0.584 nan 8.360 nan 0.000 0.491 375 I N 0.284 120.891 120.570 0.061 0.000 2.339 375 I HA -0.128 4.043 4.170 0.002 0.000 0.245 375 I C 1.972 178.125 176.117 0.059 0.000 1.096 375 I CA 0.930 62.263 61.300 0.054 0.000 1.408 375 I CB 0.007 38.040 38.000 0.056 0.000 1.092 375 I HN -0.028 nan 8.210 nan 0.000 0.423 376 R N 0.819 121.367 120.500 0.081 0.000 2.308 376 R HA 0.316 4.657 4.340 0.002 0.000 0.202 376 R C 0.438 176.790 176.300 0.086 0.000 0.898 376 R CA 0.433 56.582 56.100 0.082 0.000 1.046 376 R CB 0.593 30.952 30.300 0.098 0.000 1.026 376 R HN 0.378 nan 8.270 nan 0.000 0.512 377 G N 1.877 110.731 108.800 0.089 0.000 2.719 377 G HA2 -0.207 3.754 3.960 0.002 0.000 0.686 377 G HA3 -0.207 3.754 3.960 0.002 0.000 0.686 377 G C -1.010 173.965 174.900 0.126 0.000 1.201 377 G CA -1.012 44.140 45.100 0.088 0.000 0.768 377 G HN 0.145 nan 8.290 nan 0.000 0.629 378 N N 0.833 119.588 118.700 0.091 0.000 2.374 378 N HA 0.503 5.244 4.740 0.002 0.000 0.241 378 N C 0.524 176.116 175.510 0.136 0.000 1.262 378 N CA 1.096 54.188 53.050 0.070 0.000 0.880 378 N CB 0.495 38.990 38.487 0.013 0.000 1.105 378 N HN 1.077 nan 8.380 nan 0.000 0.438 379 H N -2.192 116.896 119.070 0.029 0.000 3.008 379 H HA 0.592 5.149 4.556 0.002 0.000 0.354 379 H C -1.189 174.143 175.328 0.006 0.000 1.252 379 H CA -1.021 55.043 56.048 0.026 0.000 1.117 379 H CB 0.495 30.283 29.762 0.043 0.000 1.857 379 H HN 0.244 nan 8.280 nan 0.000 0.547 380 L N 1.062 122.319 121.223 0.057 0.000 2.375 380 L HA 0.572 4.912 4.340 0.002 0.000 0.271 380 L C 0.332 177.247 176.870 0.075 0.000 1.107 380 L CA -0.405 54.422 54.840 -0.022 0.000 0.806 380 L CB 1.707 43.749 42.059 -0.027 0.000 1.146 380 L HN 0.857 nan 8.230 nan 0.000 0.447 381 T N 0.659 115.201 114.554 -0.019 0.000 2.812 381 T HA 0.512 4.863 4.350 0.002 0.000 0.294 381 T C -1.101 173.575 174.700 -0.041 0.000 1.159 381 T CA -0.411 61.700 62.100 0.018 0.000 1.008 381 T CB 1.814 70.725 68.868 0.072 0.000 1.289 381 T HN 0.172 nan 8.240 nan 0.000 0.514 382 V N 2.764 122.654 119.914 -0.039 0.000 2.461 382 V HA 0.601 4.722 4.120 0.002 0.000 0.275 382 V C 1.311 177.407 176.094 0.003 0.000 1.047 382 V CA 0.084 62.355 62.300 -0.049 0.000 0.955 382 V CB 0.884 32.665 31.823 -0.070 0.000 0.988 382 V HN 1.029 nan 8.190 nan 0.000 0.471 383 G N 2.961 111.719 108.800 -0.069 0.000 2.531 383 G HA2 0.556 4.517 3.960 0.002 0.000 0.253 383 G HA3 0.556 4.517 3.960 0.002 0.000 0.253 383 G C 0.090 174.986 174.900 -0.007 0.000 1.439 383 G CA -0.166 44.860 45.100 -0.122 0.000 1.056 383 G HN 1.056 nan 8.290 nan 0.000 0.555 384 A N 0.138 122.943 122.820 -0.026 0.000 2.451 384 A HA 0.521 4.842 4.320 0.002 0.000 0.266 384 A C -1.300 176.076 177.584 -0.347 0.000 1.119 384 A CA -0.883 51.102 52.037 -0.088 0.000 0.786 384 A CB 0.592 19.688 19.000 0.161 0.000 1.061 384 A HN 0.315 nan 8.150 nan 0.000 0.503 385 P HA 0.022 nan 4.420 nan 0.000 0.229 385 P C -0.314 176.685 177.300 -0.502 0.000 1.160 385 P CA 0.667 63.439 63.100 -0.548 0.000 0.777 385 P CB -0.048 31.341 31.700 -0.518 0.000 0.814 386 F N 0.036 119.956 119.950 -0.050 0.000 2.405 386 F HA 0.484 5.012 4.527 0.002 0.000 0.355 386 F C 0.617 176.228 175.800 -0.316 0.000 1.121 386 F CA -1.440 56.424 58.000 -0.226 0.000 1.112 386 F CB 0.405 39.251 39.000 -0.256 0.000 1.126 386 F HN -0.432 nan 8.300 nan 0.000 0.481 387 K N 4.059 124.297 120.400 -0.270 0.000 2.159 387 K HA 0.535 4.856 4.320 0.002 0.000 0.266 387 K C -1.248 175.093 176.600 -0.432 0.000 0.975 387 K CA -0.588 55.552 56.287 -0.246 0.000 0.865 387 K CB 1.609 34.015 32.500 -0.157 0.000 1.087 387 K HN 0.523 nan 8.250 nan 0.000 0.446 388 F N -0.112 119.684 119.950 -0.256 0.000 2.546 388 F HA 0.131 4.659 4.527 0.002 0.000 0.320 388 F C 1.724 177.411 175.800 -0.189 0.000 1.076 388 F CA -0.667 57.189 58.000 -0.241 0.000 0.928 388 F CB 1.794 40.510 39.000 -0.475 0.000 1.189 388 F HN 0.552 nan 8.300 nan 0.000 0.465 389 S N 0.373 116.136 115.700 0.105 0.000 2.402 389 S HA -0.072 4.399 4.470 0.002 0.000 0.229 389 S C 1.787 176.438 174.600 0.084 0.000 1.021 389 S CA 1.045 59.283 58.200 0.064 0.000 0.974 389 S CB -0.617 62.621 63.200 0.063 0.000 0.800 389 S HN 0.867 nan 8.310 nan 0.000 0.484 390 G N 0.369 109.265 108.800 0.160 0.000 2.986 390 G HA2 0.472 4.433 3.960 0.002 0.000 0.213 390 G HA3 0.472 4.433 3.960 0.002 0.000 0.213 390 G C 0.112 175.174 174.900 0.271 0.000 1.156 390 G CA 0.049 45.265 45.100 0.194 0.000 0.763 390 G HN 0.696 nan 8.290 nan 0.000 0.547 391 F N -2.211 117.774 119.950 0.057 0.000 2.770 391 F HA 0.765 5.293 4.527 0.002 0.000 0.313 391 F C -1.658 174.178 175.800 0.060 0.000 1.154 391 F CA -1.656 56.355 58.000 0.018 0.000 0.923 391 F CB 1.244 40.210 39.000 -0.056 0.000 1.301 391 F HN -0.182 nan 8.300 nan 0.000 0.449 392 Q N 2.266 122.121 119.800 0.092 0.000 2.353 392 Q HA 0.615 4.956 4.340 0.002 0.000 0.268 392 Q C -2.728 173.392 176.000 0.199 0.000 1.045 392 Q CA -1.950 53.862 55.803 0.015 0.000 0.811 392 Q CB 2.440 31.179 28.738 0.002 0.000 1.305 392 Q HN 0.407 nan 8.270 nan 0.000 0.447 393 P HA 0.016 nan 4.420 nan 0.000 0.269 393 P C -1.113 176.188 177.300 0.001 0.000 1.209 393 P CA -0.042 63.134 63.100 0.126 0.000 0.776 393 P CB 0.537 32.254 31.700 0.028 0.000 0.876 394 E N 1.817 122.015 120.200 -0.004 0.000 2.149 394 E HA 0.331 4.682 4.350 0.002 0.000 0.255 394 E C -0.461 176.093 176.600 -0.075 0.000 0.888 394 E CA -0.341 56.034 56.400 -0.040 0.000 0.742 394 E CB 0.653 30.351 29.700 -0.003 0.000 1.164 394 E HN 0.366 nan 8.360 nan 0.000 0.422 395 I N 3.191 123.661 120.570 -0.167 0.000 2.325 395 I HA 0.154 4.325 4.170 0.002 0.000 0.291 395 I C 0.481 176.554 176.117 -0.073 0.000 1.019 395 I CA -0.145 61.032 61.300 -0.205 0.000 1.302 395 I CB 0.877 38.612 38.000 -0.442 0.000 1.401 395 I HN 0.406 nan 8.210 nan 0.000 0.485 396 T N 2.942 117.504 114.554 0.015 0.000 2.908 396 T HA 0.542 4.893 4.350 0.002 0.000 0.290 396 T C -0.089 174.665 174.700 0.090 0.000 1.034 396 T CA -1.186 60.939 62.100 0.041 0.000 1.010 396 T CB 1.510 70.407 68.868 0.048 0.000 1.068 396 T HN 0.679 nan 8.240 nan 0.000 0.481 397 R N 1.384 121.945 120.500 0.101 0.000 2.756 397 R HA 0.536 4.877 4.340 0.002 0.000 0.264 397 R C 0.339 176.746 176.300 0.179 0.000 1.026 397 R CA -0.447 55.749 56.100 0.159 0.000 1.121 397 R CB -0.163 30.233 30.300 0.159 0.000 0.999 397 R HN 0.822 nan 8.270 nan 0.000 0.449 398 A N 3.707 126.652 122.820 0.208 0.000 2.483 398 A HA 0.289 4.610 4.320 0.002 0.000 0.238 398 A C -1.909 175.857 177.584 0.303 0.000 1.070 398 A CA -1.293 50.863 52.037 0.199 0.000 0.770 398 A CB -0.303 18.771 19.000 0.123 0.000 1.008 398 A HN 0.773 nan 8.150 nan 0.000 0.497 399 P HA 0.334 nan 4.420 nan 0.000 0.277 399 P C -0.545 176.931 177.300 0.292 0.000 1.240 399 P CA -0.228 63.086 63.100 0.356 0.000 0.798 399 P CB 0.621 32.561 31.700 0.401 0.000 0.979 400 L N 1.639 122.949 121.223 0.144 0.000 2.464 400 L HA 0.152 4.493 4.340 0.002 0.000 0.264 400 L C 1.103 177.982 176.870 0.014 0.000 1.199 400 L CA -0.983 53.878 54.840 0.036 0.000 0.818 400 L CB -0.087 41.970 42.059 -0.003 0.000 1.102 400 L HN 0.282 nan 8.230 nan 0.000 0.473 401 L N 2.478 123.669 121.223 -0.053 0.000 2.534 401 L HA 0.219 4.560 4.340 0.002 0.000 0.271 401 L C 1.021 177.887 176.870 -0.006 0.000 1.178 401 L CA 1.165 55.980 54.840 -0.042 0.000 0.907 401 L CB -0.023 41.987 42.059 -0.082 0.000 1.164 401 L HN 0.780 nan 8.230 nan 0.000 0.482 402 G N 2.924 111.740 108.800 0.025 0.000 2.168 402 G HA2 -0.379 3.582 3.960 0.002 0.000 0.257 402 G HA3 -0.379 3.582 3.960 0.002 0.000 0.257 402 G C 0.938 175.844 174.900 0.010 0.000 0.997 402 G CA 0.779 45.899 45.100 0.034 0.000 0.708 402 G HN 0.826 nan 8.290 nan 0.000 0.520 403 E N -0.548 119.631 120.200 -0.035 0.000 2.160 403 E HA -0.178 4.173 4.350 0.002 0.000 0.195 403 E C 1.548 177.932 176.600 -0.361 0.000 0.991 403 E CA 1.529 57.797 56.400 -0.221 0.000 0.810 403 E CB -0.066 29.433 29.700 -0.335 0.000 0.742 403 E HN 0.822 nan 8.360 nan 0.000 0.466 404 H N -1.355 117.740 119.070 0.041 0.000 2.528 404 H HA 0.218 4.775 4.556 0.002 0.000 0.282 404 H C 1.217 176.565 175.328 0.033 0.000 1.097 404 H CA 0.244 56.313 56.048 0.035 0.000 1.121 404 H CB 0.781 30.560 29.762 0.029 0.000 1.590 404 H HN 0.010 nan 8.280 nan 0.000 0.553 405 T N 0.506 115.123 114.554 0.105 0.000 2.607 405 T HA -0.185 4.165 4.350 0.002 0.000 0.267 405 T C 1.393 176.145 174.700 0.086 0.000 1.049 405 T CA 1.991 64.139 62.100 0.081 0.000 1.162 405 T CB -0.118 68.795 68.868 0.075 0.000 0.863 405 T HN 0.420 nan 8.240 nan 0.000 0.424 406 D N 0.431 120.901 120.400 0.116 0.000 2.144 406 D HA -0.055 4.586 4.640 0.002 0.000 0.200 406 D C 2.127 178.475 176.300 0.079 0.000 0.978 406 D CA 0.838 54.906 54.000 0.113 0.000 0.833 406 D CB -0.382 40.484 40.800 0.111 0.000 0.961 406 D HN 0.524 nan 8.370 nan 0.000 0.470 407 E N 0.310 120.561 120.200 0.084 0.000 2.058 407 E HA -0.164 4.187 4.350 0.002 0.000 0.194 407 E C 1.983 178.623 176.600 0.066 0.000 0.997 407 E CA 0.999 57.450 56.400 0.084 0.000 0.801 407 E CB 0.150 29.931 29.700 0.136 0.000 0.746 407 E HN 0.025 nan 8.360 nan 0.000 0.450 408 V N 1.041 120.996 119.914 0.069 0.000 2.358 408 V HA -0.238 3.883 4.120 0.002 0.000 0.246 408 V C 2.395 178.502 176.094 0.023 0.000 1.047 408 V CA 1.360 63.682 62.300 0.035 0.000 1.035 408 V CB -0.389 31.450 31.823 0.026 0.000 0.658 408 V HN 0.324 nan 8.190 nan 0.000 0.452 409 L N -0.577 120.663 121.223 0.028 0.000 2.046 409 L HA -0.207 4.134 4.340 0.002 0.000 0.208 409 L C 2.580 179.465 176.870 0.025 0.000 1.077 409 L CA 1.550 56.403 54.840 0.021 0.000 0.747 409 L CB -0.559 41.514 42.059 0.022 0.000 0.896 409 L HN 0.236 nan 8.230 nan 0.000 0.432 410 K N 0.356 120.775 120.400 0.032 0.000 2.063 410 K HA -0.198 4.123 4.320 0.002 0.000 0.208 410 K C 1.969 178.581 176.600 0.020 0.000 1.048 410 K CA 1.408 57.712 56.287 0.028 0.000 0.928 410 K CB -0.107 32.411 32.500 0.032 0.000 0.713 410 K HN 0.308 nan 8.250 nan 0.000 0.442 411 E N 0.039 120.250 120.200 0.018 0.000 2.204 411 E HA -0.118 4.233 4.350 0.002 0.000 0.194 411 E C 1.277 177.881 176.600 0.007 0.000 0.989 411 E CA 0.658 57.064 56.400 0.010 0.000 0.824 411 E CB -0.015 29.688 29.700 0.006 0.000 0.756 411 E HN 0.239 nan 8.360 nan 0.000 0.477 412 L N -0.090 121.138 121.223 0.008 0.000 2.650 412 L HA 0.065 4.406 4.340 0.002 0.000 0.235 412 L C 1.299 178.176 176.870 0.010 0.000 1.149 412 L CA 0.365 55.209 54.840 0.007 0.000 0.887 412 L CB -0.247 41.816 42.059 0.007 0.000 1.021 412 L HN 0.303 nan 8.230 nan 0.000 0.441 413 G N -0.056 108.751 108.800 0.012 0.000 2.148 413 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 413 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 413 G C 0.019 174.928 174.900 0.015 0.000 0.981 413 G CA -0.282 44.826 45.100 0.012 0.000 0.670 413 G HN 0.161 nan 8.290 nan 0.000 0.528 414 L N 2.054 123.287 121.223 0.017 0.000 2.416 414 L HA 0.475 4.816 4.340 0.002 0.000 0.272 414 L C 0.835 177.718 176.870 0.022 0.000 1.161 414 L CA 0.022 54.874 54.840 0.020 0.000 0.845 414 L CB 0.700 42.772 42.059 0.021 0.000 1.119 414 L HN 0.433 nan 8.230 nan 0.000 0.464 415 D N 0.270 120.683 120.400 0.022 0.000 2.423 415 D HA 0.077 4.718 4.640 0.002 0.000 0.255 415 D C 0.386 176.703 176.300 0.028 0.000 1.174 415 D CA -0.497 53.517 54.000 0.022 0.000 1.008 415 D CB 0.543 41.354 40.800 0.018 0.000 1.101 415 D HN 0.409 nan 8.370 nan 0.000 0.516 416 D N -0.183 120.234 120.400 0.027 0.000 2.218 416 D HA -0.122 4.519 4.640 0.002 0.000 0.204 416 D C 1.876 178.198 176.300 0.036 0.000 0.976 416 D CA 1.675 55.694 54.000 0.032 0.000 0.853 416 D CB -0.415 40.398 40.800 0.022 0.000 0.939 416 D HN 0.550 nan 8.370 nan 0.000 0.481 417 A N 1.882 124.719 122.820 0.029 0.000 1.873 417 A HA -0.198 4.123 4.320 0.002 0.000 0.215 417 A C 2.086 179.691 177.584 0.035 0.000 1.186 417 A CA 1.873 53.926 52.037 0.028 0.000 0.616 417 A CB -0.419 18.593 19.000 0.021 0.000 0.823 417 A HN 0.320 nan 8.150 nan 0.000 0.442 418 K N -0.291 120.129 120.400 0.032 0.000 2.155 418 K HA 0.018 4.339 4.320 0.002 0.000 0.203 418 K C 1.814 178.438 176.600 0.041 0.000 1.052 418 K CA 1.421 57.727 56.287 0.031 0.000 0.948 418 K CB -0.480 32.034 32.500 0.024 0.000 0.728 418 K HN 0.454 nan 8.250 nan 0.000 0.448 419 I N 1.981 122.586 120.570 0.058 0.000 2.142 419 I HA -0.250 3.921 4.170 0.002 0.000 0.240 419 I C 2.541 178.764 176.117 0.176 0.000 1.078 419 I CA 1.438 62.797 61.300 0.099 0.000 1.343 419 I CB -0.260 37.811 38.000 0.118 0.000 1.046 419 I HN 0.176 nan 8.210 nan 0.000 0.405 420 K N 0.391 120.871 120.400 0.133 0.000 2.059 420 K HA -0.301 4.020 4.320 0.002 0.000 0.212 420 K C 2.123 178.790 176.600 0.112 0.000 1.050 420 K CA 2.061 58.419 56.287 0.117 0.000 0.927 420 K CB -0.258 32.276 32.500 0.056 0.000 0.714 420 K HN 0.367 nan 8.250 nan 0.000 0.447 421 E N 0.824 121.067 120.200 0.071 0.000 2.072 421 E HA -0.172 4.179 4.350 0.002 0.000 0.191 421 E C 2.092 178.717 176.600 0.040 0.000 0.985 421 E CA 0.760 57.189 56.400 0.049 0.000 0.801 421 E CB 0.035 29.754 29.700 0.032 0.000 0.750 421 E HN 0.227 nan 8.360 nan 0.000 0.452 422 L N 0.400 121.635 121.223 0.021 0.000 2.046 422 L HA -0.211 4.130 4.340 0.002 0.000 0.208 422 L C 2.696 179.528 176.870 -0.063 0.000 1.077 422 L CA 1.099 55.916 54.840 -0.038 0.000 0.747 422 L CB -0.599 41.407 42.059 -0.089 0.000 0.896 422 L HN 0.287 nan 8.230 nan 0.000 0.432 423 H N -0.338 118.737 119.070 0.010 0.000 2.321 423 H HA -0.121 4.436 4.556 0.002 0.000 0.300 423 H C 2.289 177.620 175.328 0.006 0.000 1.087 423 H CA 1.605 57.657 56.048 0.007 0.000 1.319 423 H CB -0.105 29.660 29.762 0.004 0.000 1.379 423 H HN 0.369 nan 8.280 nan 0.000 0.501 424 A N 1.426 124.326 122.820 0.135 0.000 1.908 424 A HA -0.189 4.132 4.320 0.002 0.000 0.218 424 A C 2.280 179.891 177.584 0.046 0.000 1.181 424 A CA 1.717 53.797 52.037 0.072 0.000 0.627 424 A CB -0.357 18.675 19.000 0.053 0.000 0.818 424 A HN 0.323 nan 8.150 nan 0.000 0.445 425 K N -0.997 119.423 120.400 0.034 0.000 2.439 425 K HA -0.016 4.305 4.320 0.002 0.000 0.197 425 K C -0.092 176.515 176.600 0.012 0.000 1.041 425 K CA 0.652 56.950 56.287 0.018 0.000 0.970 425 K CB -0.018 32.488 32.500 0.011 0.000 0.773 425 K HN 0.603 nan 8.250 nan 0.000 0.479 426 Q N -0.872 118.936 119.800 0.014 0.000 2.502 426 Q HA -0.182 4.159 4.340 0.002 0.000 0.273 426 Q C 0.616 176.608 176.000 -0.012 0.000 1.127 426 Q CA 0.250 56.058 55.803 0.007 0.000 0.952 426 Q CB -2.153 26.593 28.738 0.015 0.000 1.333 426 Q HN 0.137 nan 8.270 nan 0.000 0.494 427 V N -1.448 118.447 119.914 -0.031 0.000 2.788 427 V HA -0.009 4.112 4.120 0.002 0.000 0.251 427 V C 1.044 177.100 176.094 -0.063 0.000 1.068 427 V CA 1.456 63.736 62.300 -0.034 0.000 1.090 427 V CB 0.589 32.393 31.823 -0.032 0.000 0.710 427 V HN 0.267 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.838 119.914 -0.126 0.000 2.409 428 V HA 0.000 4.121 4.120 0.002 0.000 0.244 428 V CA 0.000 62.186 62.300 -0.191 0.000 1.235 428 V CB 0.000 31.604 31.823 -0.366 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556