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 1vgq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGASN 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 0.000 174.605 174.700 -0.159 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 K N 2.298 122.554 120.400 -0.240 0.000 2.172 3 K HA 0.438 4.761 4.320 0.005 0.000 0.276 3 K C -2.172 174.102 176.600 -0.544 0.000 1.013 3 K CA -2.019 53.905 56.287 -0.604 0.000 0.913 3 K CB 1.398 33.677 32.500 -0.368 0.000 1.055 3 K HN 0.120 nan 8.250 nan 0.000 0.461 4 P HA -0.162 nan 4.420 nan 0.000 0.216 4 P C 0.426 177.554 177.300 -0.285 0.000 1.153 4 P CA 1.361 64.176 63.100 -0.475 0.000 0.858 4 P CB 0.223 31.591 31.700 -0.553 0.000 0.789 5 L N -1.674 119.393 121.223 -0.260 0.000 3.017 5 L HA 0.225 4.568 4.340 0.005 0.000 0.255 5 L C -0.009 176.797 176.870 -0.108 0.000 1.247 5 L CA -0.537 54.216 54.840 -0.145 0.000 1.038 5 L CB -0.306 41.686 42.059 -0.112 0.000 1.380 5 L HN -0.179 nan 8.230 nan 0.000 0.548 6 D N 1.737 122.063 120.400 -0.124 0.000 2.533 6 D HA 0.149 4.792 4.640 0.005 0.000 0.236 6 D C 1.342 177.610 176.300 -0.055 0.000 1.137 6 D CA 1.642 55.594 54.000 -0.079 0.000 0.867 6 D CB 1.154 41.906 40.800 -0.080 0.000 1.170 6 D HN 0.412 nan 8.370 nan 0.000 0.474 7 G N 2.338 111.115 108.800 -0.039 0.000 2.179 7 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 7 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 7 G C 0.320 175.204 174.900 -0.026 0.000 0.977 7 G CA -0.331 44.751 45.100 -0.029 0.000 0.641 7 G HN 0.480 nan 8.290 nan 0.000 0.533 8 I N 1.815 122.367 120.570 -0.029 0.000 2.312 8 I HA 0.288 4.461 4.170 0.005 0.000 0.291 8 I C -0.254 175.850 176.117 -0.021 0.000 1.031 8 I CA -1.009 60.278 61.300 -0.022 0.000 1.293 8 I CB 0.714 38.699 38.000 -0.025 0.000 1.403 8 I HN 0.021 nan 8.210 nan 0.000 0.484 9 N N 6.315 125.005 118.700 -0.017 0.000 2.426 9 N HA 0.342 5.085 4.740 0.005 0.000 0.275 9 N C -0.604 174.896 175.510 -0.016 0.000 1.019 9 N CA -0.287 52.752 53.050 -0.020 0.000 0.941 9 N CB 2.666 41.142 38.487 -0.019 0.000 1.123 9 N HN 0.213 nan 8.380 nan 0.000 0.486 10 V N 3.096 122.996 119.914 -0.024 0.000 2.378 10 V HA 0.230 4.353 4.120 0.005 0.000 0.288 10 V C -0.068 176.000 176.094 -0.044 0.000 1.016 10 V CA -0.835 61.452 62.300 -0.022 0.000 0.840 10 V CB 1.657 33.467 31.823 -0.022 0.000 0.994 10 V HN 0.430 nan 8.190 nan 0.000 0.431 11 L N 4.758 125.957 121.223 -0.039 0.000 2.312 11 L HA 0.480 4.822 4.340 0.005 0.000 0.287 11 L C -0.101 176.691 176.870 -0.130 0.000 1.091 11 L CA 0.268 55.040 54.840 -0.114 0.000 0.846 11 L CB 0.557 42.574 42.059 -0.071 0.000 1.219 11 L HN 0.672 nan 8.230 nan 0.000 0.439 12 D N 3.833 124.112 120.400 -0.200 0.000 2.485 12 D HA 0.122 4.765 4.640 0.005 0.000 0.229 12 D C 0.458 176.630 176.300 -0.213 0.000 1.101 12 D CA -0.185 53.738 54.000 -0.127 0.000 0.906 12 D CB 0.175 40.927 40.800 -0.080 0.000 1.019 12 D HN 0.395 nan 8.370 nan 0.000 0.516 13 F N 1.022 120.878 119.950 -0.158 0.000 2.802 13 F HA 0.033 4.563 4.527 0.005 0.000 0.300 13 F C 1.625 177.146 175.800 -0.466 0.000 1.168 13 F CA 0.053 57.899 58.000 -0.257 0.000 1.433 13 F CB -0.281 38.497 39.000 -0.369 0.000 1.115 13 F HN 0.187 nan 8.300 nan 0.000 0.582 14 T N -1.222 113.233 114.554 -0.166 0.000 2.899 14 T HA 0.321 4.674 4.350 0.005 0.000 0.295 14 T C -0.271 174.398 174.700 -0.051 0.000 1.033 14 T CA -0.510 61.464 62.100 -0.210 0.000 1.084 14 T CB 0.823 69.638 68.868 -0.088 0.000 0.979 14 T HN 0.530 nan 8.240 nan 0.000 0.532 15 H N -1.225 117.800 119.070 -0.074 0.000 2.941 15 H HA 0.703 5.262 4.556 0.005 0.000 0.344 15 H C 0.076 175.381 175.328 -0.038 0.000 1.235 15 H CA -1.546 54.508 56.048 0.011 0.000 1.149 15 H CB 1.072 30.903 29.762 0.114 0.000 1.885 15 H HN 0.534 nan 8.280 nan 0.000 0.558 16 V N -1.355 118.547 119.914 -0.020 0.000 0.688 16 V HA -0.448 3.675 4.120 0.005 0.000 0.092 16 V C 1.397 177.282 176.094 -0.348 0.000 0.816 16 V CA 1.968 64.134 62.300 -0.222 0.000 3.105 16 V CB -1.800 29.956 31.823 -0.112 0.000 0.212 16 V HN 1.039 nan 8.190 nan 0.000 0.133 17 Q N -1.154 118.496 119.800 -0.251 0.000 2.620 17 Q HA 0.423 4.766 4.340 0.005 0.000 0.232 17 Q C 1.958 177.890 176.000 -0.113 0.000 0.836 17 Q CA 0.938 56.527 55.803 -0.357 0.000 0.938 17 Q CB 0.548 29.088 28.738 -0.330 0.000 1.242 17 Q HN 0.938 nan 8.270 nan 0.000 0.624 18 A N 0.879 123.671 122.820 -0.046 0.000 1.851 18 A HA -0.105 4.218 4.320 0.005 0.000 0.216 18 A C 2.105 179.695 177.584 0.010 0.000 1.195 18 A CA 2.002 54.039 52.037 0.000 0.000 0.622 18 A CB -1.453 17.537 19.000 -0.016 0.000 0.831 18 A HN 0.566 nan 8.150 nan 0.000 0.444 19 G N -0.215 108.581 108.800 -0.008 0.000 2.433 19 G HA2 -0.117 3.846 3.960 0.005 0.000 0.216 19 G HA3 -0.117 3.846 3.960 0.005 0.000 0.216 19 G C -0.307 174.593 174.900 0.000 0.000 1.186 19 G CA 1.274 46.364 45.100 -0.016 0.000 0.779 19 G HN 0.503 nan 8.290 nan 0.000 0.543 20 P HA -0.003 nan 4.420 nan 0.000 0.218 20 P C 2.086 179.440 177.300 0.089 0.000 1.149 20 P CA 1.722 64.845 63.100 0.038 0.000 0.817 20 P CB -0.072 31.651 31.700 0.037 0.000 0.785 21 A N -0.966 121.954 122.820 0.168 0.000 1.902 21 A HA -0.256 4.067 4.320 0.005 0.000 0.217 21 A C 2.471 180.066 177.584 0.018 0.000 1.181 21 A CA 1.811 53.953 52.037 0.175 0.000 0.623 21 A CB -1.810 17.344 19.000 0.256 0.000 0.818 21 A HN 0.295 nan 8.150 nan 0.000 0.443 22 C N -0.116 119.198 119.300 0.024 0.000 2.413 22 C HA -0.139 4.324 4.460 0.005 0.000 0.278 22 C C 3.255 178.226 174.990 -0.032 0.000 1.224 22 C CA 2.523 61.543 59.018 0.002 0.000 1.732 22 C CB -1.419 26.325 27.740 0.007 0.000 2.050 22 C HN 0.746 nan 8.230 nan 0.000 0.463 23 T N -1.175 113.358 114.554 -0.036 0.000 2.867 23 T HA -0.229 4.124 4.350 0.005 0.000 0.268 23 T C 1.867 176.511 174.700 -0.093 0.000 1.057 23 T CA 1.850 63.920 62.100 -0.049 0.000 1.136 23 T CB -0.701 68.146 68.868 -0.036 0.000 0.874 23 T HN 0.821 nan 8.240 nan 0.000 0.466 24 Q N -0.100 119.610 119.800 -0.150 0.000 2.084 24 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 24 Q C 2.316 177.989 176.000 -0.544 0.000 0.978 24 Q CA 1.517 57.125 55.803 -0.325 0.000 0.844 24 Q CB -0.251 28.246 28.738 -0.402 0.000 0.898 24 Q HN 0.465 nan 8.270 nan 0.000 0.426 25 M N 0.005 119.362 119.600 -0.405 0.000 2.175 25 M HA -0.071 4.411 4.480 0.005 0.000 0.264 25 M C 1.831 178.122 176.300 -0.015 0.000 1.063 25 M CA 1.562 56.701 55.300 -0.269 0.000 1.119 25 M CB -0.133 32.447 32.600 -0.033 0.000 1.377 25 M HN 0.291 nan 8.290 nan 0.000 0.415 26 M N -1.120 118.464 119.600 -0.027 0.000 2.080 26 M HA -0.127 4.356 4.480 0.005 0.000 0.260 26 M C 2.136 178.456 176.300 0.033 0.000 1.068 26 M CA 1.794 57.095 55.300 0.002 0.000 1.109 26 M CB -1.230 31.359 32.600 -0.019 0.000 1.342 26 M HN 0.485 nan 8.290 nan 0.000 0.405 27 G N 0.051 108.865 108.800 0.024 0.000 2.440 27 G HA2 -0.208 3.755 3.960 0.005 0.000 0.218 27 G HA3 -0.208 3.755 3.960 0.005 0.000 0.218 27 G C 1.164 176.228 174.900 0.274 0.000 1.154 27 G CA 0.579 45.739 45.100 0.100 0.000 0.767 27 G HN 0.274 nan 8.290 nan 0.000 0.552 28 F N 0.765 120.760 119.950 0.074 0.000 2.202 28 F HA 0.081 4.611 4.527 0.005 0.000 0.301 28 F C 2.387 178.318 175.800 0.218 0.000 1.082 28 F CA 0.166 58.242 58.000 0.127 0.000 1.313 28 F CB -0.557 38.528 39.000 0.141 0.000 1.024 28 F HN 0.066 nan 8.300 nan 0.000 0.495 29 L N -1.039 120.383 121.223 0.332 0.000 2.612 29 L HA 0.231 4.573 4.340 0.005 0.000 0.230 29 L C 1.603 178.410 176.870 -0.105 0.000 1.140 29 L CA 0.859 55.752 54.840 0.088 0.000 0.896 29 L CB -0.753 41.282 42.059 -0.040 0.000 1.065 29 L HN 0.400 nan 8.230 nan 0.000 0.447 30 G N -0.232 108.583 108.800 0.025 0.000 2.184 30 G HA2 -0.197 3.766 3.960 0.005 0.000 0.206 30 G HA3 -0.197 3.766 3.960 0.005 0.000 0.206 30 G C 0.445 175.332 174.900 -0.021 0.000 0.995 30 G CA -0.113 44.976 45.100 -0.018 0.000 0.651 30 G HN 0.441 nan 8.290 nan 0.000 0.511 31 A N 0.144 122.956 122.820 -0.013 0.000 2.445 31 A HA 0.525 4.848 4.320 0.005 0.000 0.242 31 A C 0.568 178.147 177.584 -0.008 0.000 1.075 31 A CA 0.615 52.642 52.037 -0.018 0.000 0.777 31 A CB 0.134 19.122 19.000 -0.019 0.000 1.013 31 A HN 0.743 nan 8.150 nan 0.000 0.493 32 N N 2.168 120.856 118.700 -0.020 0.000 2.439 32 N HA 0.328 5.070 4.740 0.005 0.000 0.243 32 N C -1.116 174.374 175.510 -0.033 0.000 1.088 32 N CA -0.397 52.637 53.050 -0.026 0.000 0.940 32 N CB 0.348 38.817 38.487 -0.030 0.000 1.180 32 N HN 0.309 nan 8.380 nan 0.000 0.505 33 V N 5.725 125.619 119.914 -0.033 0.000 2.350 33 V HA 0.345 4.468 4.120 0.005 0.000 0.276 33 V C 0.343 176.405 176.094 -0.052 0.000 1.028 33 V CA -0.557 61.720 62.300 -0.038 0.000 0.860 33 V CB 1.038 32.845 31.823 -0.027 0.000 0.990 33 V HN 0.551 nan 8.190 nan 0.000 0.453 34 I N 5.142 125.673 120.570 -0.065 0.000 2.328 34 I HA 0.385 4.558 4.170 0.005 0.000 0.287 34 I C 0.247 176.311 176.117 -0.089 0.000 1.012 34 I CA -0.359 60.898 61.300 -0.072 0.000 1.195 34 I CB 1.191 39.143 38.000 -0.080 0.000 1.350 34 I HN 0.519 nan 8.210 nan 0.000 0.464 35 K N 7.696 128.070 120.400 -0.043 0.000 2.262 35 K HA 0.486 4.808 4.320 0.005 0.000 0.282 35 K C -0.679 175.891 176.600 -0.050 0.000 1.066 35 K CA -0.491 55.773 56.287 -0.037 0.000 0.901 35 K CB 0.757 33.287 32.500 0.051 0.000 1.089 35 K HN 0.550 nan 8.250 nan 0.000 0.476 36 I N 4.520 125.002 120.570 -0.148 0.000 2.371 36 I HA 0.121 4.294 4.170 0.005 0.000 0.290 36 I C 0.104 176.226 176.117 0.010 0.000 1.028 36 I CA -0.037 61.187 61.300 -0.127 0.000 1.345 36 I CB 1.072 38.866 38.000 -0.343 0.000 1.407 36 I HN 0.577 nan 8.210 nan 0.000 0.501 37 E N 5.914 126.148 120.200 0.056 0.000 2.336 37 E HA 0.487 4.840 4.350 0.005 0.000 0.267 37 E C -0.908 175.750 176.600 0.097 0.000 0.906 37 E CA -1.165 55.297 56.400 0.103 0.000 0.781 37 E CB 1.867 31.622 29.700 0.091 0.000 1.261 37 E HN 0.441 nan 8.360 nan 0.000 0.436 38 R N 1.252 121.819 120.500 0.111 0.000 2.640 38 R HA 0.081 4.424 4.340 0.005 0.000 0.270 38 R C 0.325 176.659 176.300 0.056 0.000 1.024 38 R CA 0.117 56.266 56.100 0.082 0.000 1.085 38 R CB 0.368 30.718 30.300 0.083 0.000 0.963 38 R HN 0.212 nan 8.270 nan 0.000 0.426 39 R N 1.251 121.779 120.500 0.047 0.000 2.484 39 R HA -0.018 4.325 4.340 0.005 0.000 0.293 39 R C 1.020 177.336 176.300 0.027 0.000 1.023 39 R CA 1.446 57.569 56.100 0.038 0.000 1.037 39 R CB 0.489 30.813 30.300 0.040 0.000 0.951 39 R HN 0.959 nan 8.270 nan 0.000 0.418 40 G N 1.378 110.189 108.800 0.017 0.000 3.400 40 G HA2 -0.381 3.582 3.960 0.005 0.000 0.209 40 G HA3 -0.381 3.582 3.960 0.005 0.000 0.209 40 G C 0.757 175.655 174.900 -0.003 0.000 1.411 40 G CA 0.373 45.477 45.100 0.007 0.000 0.917 40 G HN 0.637 nan 8.290 nan 0.000 0.570 41 S N 0.779 116.481 115.700 0.004 0.000 2.497 41 S HA 0.497 4.970 4.470 0.005 0.000 0.221 41 S C 2.099 176.690 174.600 -0.014 0.000 1.037 41 S CA 1.372 59.570 58.200 -0.004 0.000 0.920 41 S CB 0.422 63.627 63.200 0.010 0.000 0.800 41 S HN 2.679 nan 8.310 nan 0.000 0.505 42 G N 2.148 110.955 108.800 0.012 0.000 2.645 42 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 42 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 42 G C -0.729 174.212 174.900 0.069 0.000 1.322 42 G CA -0.060 45.053 45.100 0.022 0.000 0.898 42 G HN 0.519 nan 8.290 nan 0.000 0.573 43 D N 0.333 120.788 120.400 0.091 0.000 2.531 43 D HA 0.139 4.782 4.640 0.005 0.000 0.239 43 D C 2.017 178.386 176.300 0.116 0.000 1.144 43 D CA 0.428 54.531 54.000 0.172 0.000 0.869 43 D CB 0.414 41.367 40.800 0.255 0.000 1.160 43 D HN 0.423 nan 8.370 nan 0.000 0.484 44 M N 2.151 121.840 119.600 0.148 0.000 2.192 44 M HA -0.271 4.212 4.480 0.005 0.000 0.256 44 M C 2.027 178.464 176.300 0.228 0.000 1.076 44 M CA 2.134 57.523 55.300 0.148 0.000 1.075 44 M CB -0.274 32.418 32.600 0.154 0.000 1.368 44 M HN 0.581 nan 8.290 nan 0.000 0.406 45 T N -2.215 112.433 114.554 0.158 0.000 2.962 45 T HA -0.106 4.247 4.350 0.005 0.000 0.270 45 T C 1.608 176.408 174.700 0.167 0.000 1.088 45 T CA 0.845 62.978 62.100 0.056 0.000 1.127 45 T CB -0.394 68.246 68.868 -0.379 0.000 0.883 45 T HN 0.440 nan 8.240 nan 0.000 0.493 46 R N 1.069 121.600 120.500 0.052 0.000 2.096 46 R HA -0.013 4.330 4.340 0.005 0.000 0.240 46 R C 2.579 178.902 176.300 0.038 0.000 1.139 46 R CA 1.544 57.584 56.100 -0.100 0.000 0.952 46 R CB -0.632 29.477 30.300 -0.319 0.000 0.854 46 R HN 0.553 nan 8.270 nan 0.000 0.436 47 G N -1.106 107.747 108.800 0.088 0.000 3.337 47 G HA2 -0.076 3.887 3.960 0.005 0.000 0.246 47 G HA3 -0.076 3.887 3.960 0.005 0.000 0.246 47 G C -0.743 174.279 174.900 0.203 0.000 1.131 47 G CA -0.545 44.618 45.100 0.104 0.000 0.773 47 G HN 0.159 nan 8.290 nan 0.000 0.544 48 W N 1.222 122.552 121.300 0.050 0.000 2.291 48 W HA 0.554 5.216 4.660 0.004 0.000 0.312 48 W C 0.101 176.703 176.519 0.138 0.000 1.061 48 W CA -1.806 55.593 57.345 0.090 0.000 1.296 48 W CB -0.269 29.251 29.460 0.099 0.000 1.223 48 W HN 0.017 nan 8.180 nan 0.000 0.421 49 L N 5.004 126.515 121.223 0.481 0.000 3.677 49 L HA -0.319 4.024 4.340 0.005 0.000 0.464 49 L C 0.810 177.799 176.870 0.198 0.000 1.278 49 L CA 0.519 55.543 54.840 0.306 0.000 0.806 49 L CB -1.261 40.991 42.059 0.322 0.000 1.610 49 L HN 0.494 nan 8.230 nan 0.000 0.867 50 Q N 0.870 120.770 119.800 0.166 0.000 2.361 50 Q HA -0.000 4.342 4.340 0.005 0.000 0.276 50 Q C 1.399 177.453 176.000 0.091 0.000 1.022 50 Q CA 0.544 56.418 55.803 0.118 0.000 0.898 50 Q CB 0.660 29.453 28.738 0.093 0.000 1.246 50 Q HN 0.425 nan 8.270 nan 0.000 0.410 51 D N 1.718 122.164 120.400 0.076 0.000 2.271 51 D HA -0.037 4.606 4.640 0.005 0.000 0.206 51 D C -0.171 176.160 176.300 0.050 0.000 0.967 51 D CA 0.764 54.801 54.000 0.061 0.000 0.867 51 D CB 0.493 41.327 40.800 0.056 0.000 0.960 51 D HN 0.209 nan 8.370 nan 0.000 0.509 52 K N 1.328 121.757 120.400 0.049 0.000 2.378 52 K HA 0.375 4.698 4.320 0.005 0.000 0.252 52 K C -2.717 173.906 176.600 0.038 0.000 0.931 52 K CA -2.033 54.278 56.287 0.040 0.000 0.794 52 K CB 2.957 35.479 32.500 0.036 0.000 1.181 52 K HN -0.086 nan 8.250 nan 0.000 0.425 53 P HA -0.007 nan 4.420 nan 0.000 0.271 53 P C -0.200 177.113 177.300 0.021 0.000 1.216 53 P CA 0.319 63.435 63.100 0.027 0.000 0.776 53 P CB 0.778 32.490 31.700 0.021 0.000 0.881 54 N N 0.734 119.444 118.700 0.017 0.000 2.924 54 N HA -0.163 4.580 4.740 0.005 0.000 0.210 54 N C -1.124 174.390 175.510 0.007 0.000 0.902 54 N CA 1.580 54.634 53.050 0.008 0.000 1.061 54 N CB -2.196 36.294 38.487 0.005 0.000 0.985 54 N HN 0.172 nan 8.380 nan 0.000 0.600 55 V N 2.188 122.113 119.914 0.018 0.000 2.546 55 V HA 0.278 4.401 4.120 0.005 0.000 0.284 55 V C 0.418 176.530 176.094 0.030 0.000 1.050 55 V CA -0.616 61.698 62.300 0.023 0.000 0.981 55 V CB 1.193 33.035 31.823 0.032 0.000 0.990 55 V HN 0.188 nan 8.190 nan 0.000 0.474 56 D N 2.887 123.302 120.400 0.025 0.000 2.493 56 D HA 0.058 4.701 4.640 0.005 0.000 0.240 56 D C 0.685 177.052 176.300 0.112 0.000 1.142 56 D CA 0.323 54.346 54.000 0.039 0.000 0.872 56 D CB 0.937 41.766 40.800 0.048 0.000 1.173 56 D HN 0.757 nan 8.370 nan 0.000 0.467 57 S N 1.794 117.583 115.700 0.148 0.000 2.589 57 S HA 0.051 4.524 4.470 0.005 0.000 0.265 57 S C 1.552 176.258 174.600 0.176 0.000 1.342 57 S CA -0.630 57.669 58.200 0.166 0.000 1.005 57 S CB 0.737 64.067 63.200 0.216 0.000 0.909 57 S HN 0.451 nan 8.310 nan 0.000 0.555 58 L N 0.879 122.174 121.223 0.120 0.000 2.265 58 L HA -0.065 4.278 4.340 0.005 0.000 0.215 58 L C 2.228 179.217 176.870 0.198 0.000 1.117 58 L CA 1.293 56.182 54.840 0.083 0.000 0.782 58 L CB -0.606 41.488 42.059 0.058 0.000 0.914 58 L HN 0.849 nan 8.230 nan 0.000 0.441 59 Y N -0.461 119.882 120.300 0.072 0.000 2.128 59 Y HA -0.395 4.157 4.550 0.005 0.000 0.284 59 Y C 2.569 178.582 175.900 0.188 0.000 1.154 59 Y CA 1.590 59.729 58.100 0.065 0.000 1.149 59 Y CB -0.082 38.265 38.460 -0.188 0.000 0.976 59 Y HN 0.158 nan 8.280 nan 0.000 0.505 60 F N 1.031 121.094 119.950 0.188 0.000 2.113 60 F HA -0.245 4.285 4.527 0.005 0.000 0.297 60 F C 2.682 178.574 175.800 0.153 0.000 1.103 60 F CA 2.211 60.277 58.000 0.111 0.000 1.248 60 F CB -0.719 38.314 39.000 0.055 0.000 0.999 60 F HN 0.075 nan 8.300 nan 0.000 0.475 61 T N -1.364 113.224 114.554 0.056 0.000 2.821 61 T HA -0.221 4.132 4.350 0.005 0.000 0.267 61 T C 1.861 176.545 174.700 -0.028 0.000 1.046 61 T CA 1.641 63.671 62.100 -0.116 0.000 1.139 61 T CB -0.625 68.078 68.868 -0.275 0.000 0.871 61 T HN 0.392 nan 8.240 nan 0.000 0.454 62 M N -0.391 119.248 119.600 0.066 0.000 2.562 62 M HA 0.271 4.754 4.480 0.005 0.000 0.257 62 M C 0.680 176.826 176.300 -0.257 0.000 1.099 62 M CA 0.998 56.311 55.300 0.021 0.000 1.099 62 M CB -0.086 32.509 32.600 -0.008 0.000 1.427 62 M HN 0.225 nan 8.290 nan 0.000 0.489 63 F N -0.854 119.057 119.950 -0.065 0.000 2.682 63 F HA 0.219 4.748 4.527 0.005 0.000 0.308 63 F C 0.995 176.656 175.800 -0.232 0.000 1.093 63 F CA -0.021 57.908 58.000 -0.118 0.000 1.244 63 F CB 0.388 39.349 39.000 -0.064 0.000 1.052 63 F HN 0.097 nan 8.300 nan 0.000 0.573 64 N N -0.932 117.640 118.700 -0.214 0.000 2.307 64 N HA 0.130 4.872 4.740 0.005 0.000 0.248 64 N C -0.519 174.893 175.510 -0.162 0.000 1.322 64 N CA 0.087 52.944 53.050 -0.321 0.000 0.861 64 N CB 0.444 38.412 38.487 -0.865 0.000 1.303 64 N HN 0.015 nan 8.380 nan 0.000 0.498 65 C N 1.439 120.734 119.300 -0.008 0.000 2.727 65 C HA 0.060 4.523 4.460 0.005 0.000 0.401 65 C C 1.263 176.362 174.990 0.182 0.000 1.294 65 C CA 0.137 59.245 59.018 0.150 0.000 2.134 65 C CB -0.644 27.280 27.740 0.307 0.000 2.724 65 C HN 0.568 nan 8.230 nan 0.000 0.677 66 N N 0.556 119.365 118.700 0.182 0.000 2.740 66 N HA -0.174 4.569 4.740 0.005 0.000 0.248 66 N C -1.013 174.539 175.510 0.070 0.000 1.062 66 N CA 1.200 54.340 53.050 0.150 0.000 0.704 66 N CB -0.966 37.685 38.487 0.274 0.000 0.968 66 N HN 0.728 nan 8.380 nan 0.000 0.547 67 K N -0.128 120.298 120.400 0.044 0.000 2.508 67 K HA 0.517 4.840 4.320 0.005 0.000 0.260 67 K C -0.238 176.358 176.600 -0.007 0.000 0.949 67 K CA -0.815 55.478 56.287 0.010 0.000 0.834 67 K CB 2.557 35.069 32.500 0.020 0.000 1.365 67 K HN -0.009 nan 8.250 nan 0.000 0.437 68 R N 0.336 120.789 120.500 -0.079 0.000 2.720 68 R HA 0.426 4.769 4.340 0.005 0.000 0.272 68 R C -0.616 175.765 176.300 0.135 0.000 0.991 68 R CA -0.745 55.274 56.100 -0.135 0.000 1.010 68 R CB 1.983 31.992 30.300 -0.484 0.000 1.141 68 R HN 0.524 nan 8.270 nan 0.000 0.494 69 S N 2.003 117.927 115.700 0.373 0.000 2.519 69 S HA 0.495 4.968 4.470 0.005 0.000 0.309 69 S C -0.809 173.895 174.600 0.174 0.000 1.100 69 S CA -0.768 57.570 58.200 0.230 0.000 1.059 69 S CB 0.756 64.095 63.200 0.231 0.000 1.008 69 S HN 0.544 nan 8.310 nan 0.000 0.478 70 I N 3.619 124.245 120.570 0.093 0.000 2.465 70 I HA 0.515 4.688 4.170 0.005 0.000 0.291 70 I C -0.492 175.653 176.117 0.046 0.000 1.014 70 I CA -0.583 60.755 61.300 0.063 0.000 1.093 70 I CB 1.590 39.608 38.000 0.030 0.000 1.267 70 I HN 0.677 nan 8.210 nan 0.000 0.431 71 E N 6.573 126.804 120.200 0.053 0.000 2.313 71 E HA 0.444 4.797 4.350 0.005 0.000 0.276 71 E C -1.354 175.272 176.600 0.042 0.000 1.031 71 E CA -0.463 55.967 56.400 0.050 0.000 0.857 71 E CB 1.774 31.507 29.700 0.055 0.000 1.040 71 E HN 0.324 nan 8.360 nan 0.000 0.408 72 L N 3.100 124.349 121.223 0.043 0.000 2.526 72 L HA 0.248 4.590 4.340 0.005 0.000 0.263 72 L C -1.612 175.291 176.870 0.054 0.000 0.943 72 L CA -0.551 54.313 54.840 0.041 0.000 0.859 72 L CB 2.066 44.141 42.059 0.026 0.000 1.313 72 L HN 0.347 nan 8.230 nan 0.000 0.406 73 D N 4.458 124.888 120.400 0.050 0.000 2.411 73 D HA 0.235 4.878 4.640 0.005 0.000 0.225 73 D C 0.719 177.056 176.300 0.062 0.000 1.156 73 D CA -0.049 53.981 54.000 0.049 0.000 0.874 73 D CB 1.039 41.863 40.800 0.040 0.000 1.034 73 D HN 0.614 nan 8.370 nan 0.000 0.502 74 M N 2.364 122.009 119.600 0.074 0.000 2.619 74 M HA 0.031 4.514 4.480 0.005 0.000 0.251 74 M C 1.693 178.051 176.300 0.097 0.000 1.106 74 M CA 0.633 55.997 55.300 0.107 0.000 1.086 74 M CB 0.342 33.025 32.600 0.138 0.000 1.465 74 M HN 0.117 nan 8.290 nan 0.000 0.506 75 K N -0.249 120.185 120.400 0.057 0.000 2.366 75 K HA -0.001 4.322 4.320 0.005 0.000 0.198 75 K C 0.674 177.301 176.600 0.046 0.000 1.044 75 K CA 0.684 56.997 56.287 0.042 0.000 0.973 75 K CB 0.077 32.587 32.500 0.018 0.000 0.767 75 K HN 0.377 nan 8.250 nan 0.000 0.475 76 T N -1.108 113.477 114.554 0.051 0.000 2.904 76 T HA 0.161 4.514 4.350 0.005 0.000 0.290 76 T C -1.858 172.880 174.700 0.062 0.000 1.018 76 T CA -1.761 60.367 62.100 0.047 0.000 1.075 76 T CB 1.236 70.128 68.868 0.041 0.000 0.986 76 T HN -0.144 nan 8.240 nan 0.000 0.523 77 P HA 0.034 nan 4.420 nan 0.000 0.222 77 P C 0.952 178.293 177.300 0.068 0.000 1.153 77 P CA 0.811 63.945 63.100 0.056 0.000 0.798 77 P CB 0.177 31.896 31.700 0.032 0.000 0.796 78 E N -0.016 120.217 120.200 0.055 0.000 2.152 78 E HA -0.033 4.320 4.350 0.005 0.000 0.192 78 E C 2.312 178.952 176.600 0.066 0.000 0.983 78 E CA 1.302 57.733 56.400 0.052 0.000 0.818 78 E CB -1.066 28.653 29.700 0.032 0.000 0.758 78 E HN 0.257 nan 8.360 nan 0.000 0.467 79 G N 1.105 109.950 108.800 0.076 0.000 2.408 79 G HA2 -0.260 3.703 3.960 0.005 0.000 0.217 79 G HA3 -0.260 3.703 3.960 0.005 0.000 0.217 79 G C 1.350 176.335 174.900 0.142 0.000 1.150 79 G CA 0.525 45.678 45.100 0.088 0.000 0.776 79 G HN 0.124 nan 8.290 nan 0.000 0.542 80 K N 0.266 120.786 120.400 0.200 0.000 2.057 80 K HA -0.046 4.277 4.320 0.005 0.000 0.207 80 K C 2.359 179.159 176.600 0.334 0.000 1.049 80 K CA 1.033 57.536 56.287 0.360 0.000 0.931 80 K CB -0.120 32.571 32.500 0.319 0.000 0.714 80 K HN 0.296 nan 8.250 nan 0.000 0.440 81 E N 0.636 120.954 120.200 0.196 0.000 2.077 81 E HA -0.181 4.172 4.350 0.005 0.000 0.193 81 E C 2.004 178.682 176.600 0.131 0.000 0.989 81 E CA 0.863 57.355 56.400 0.154 0.000 0.800 81 E CB 0.015 29.772 29.700 0.095 0.000 0.746 81 E HN 0.095 nan 8.360 nan 0.000 0.452 82 L N 1.016 122.299 121.223 0.100 0.000 2.046 82 L HA -0.147 4.196 4.340 0.005 0.000 0.208 82 L C 2.340 179.244 176.870 0.056 0.000 1.077 82 L CA 1.240 56.115 54.840 0.059 0.000 0.747 82 L CB -0.949 41.130 42.059 0.033 0.000 0.896 82 L HN 0.182 nan 8.230 nan 0.000 0.432 83 L N -0.791 120.476 121.223 0.073 0.000 2.042 83 L HA -0.269 4.074 4.340 0.005 0.000 0.210 83 L C 2.469 179.373 176.870 0.056 0.000 1.076 83 L CA 1.493 56.336 54.840 0.006 0.000 0.749 83 L CB -0.266 41.711 42.059 -0.137 0.000 0.893 83 L HN 0.414 nan 8.230 nan 0.000 0.432 84 E N -0.674 119.647 120.200 0.202 0.000 2.077 84 E HA -0.264 4.089 4.350 0.005 0.000 0.193 84 E C 2.150 178.806 176.600 0.095 0.000 0.989 84 E CA 1.075 57.605 56.400 0.216 0.000 0.800 84 E CB -0.049 29.808 29.700 0.261 0.000 0.746 84 E HN 0.584 nan 8.360 nan 0.000 0.452 85 Q N 0.014 119.858 119.800 0.073 0.000 2.124 85 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 85 Q C 2.153 178.165 176.000 0.019 0.000 0.977 85 Q CA 1.288 57.113 55.803 0.037 0.000 0.850 85 Q CB -0.082 28.674 28.738 0.031 0.000 0.901 85 Q HN 0.346 nan 8.270 nan 0.000 0.429 86 M N -0.173 119.434 119.600 0.012 0.000 2.200 86 M HA -0.103 4.380 4.480 0.005 0.000 0.265 86 M C 2.007 178.307 176.300 -0.000 0.000 1.066 86 M CA 1.164 56.458 55.300 -0.010 0.000 1.127 86 M CB -0.071 32.504 32.600 -0.042 0.000 1.379 86 M HN 0.176 nan 8.290 nan 0.000 0.420 87 I N 0.165 120.747 120.570 0.020 0.000 2.361 87 I HA -0.273 3.900 4.170 0.005 0.000 0.251 87 I C 2.142 178.271 176.117 0.020 0.000 1.133 87 I CA 1.317 62.639 61.300 0.036 0.000 1.413 87 I CB -0.279 37.756 38.000 0.059 0.000 1.073 87 I HN 0.226 nan 8.210 nan 0.000 0.424 88 K N 0.676 121.083 120.400 0.010 0.000 2.288 88 K HA -0.080 4.243 4.320 0.005 0.000 0.201 88 K C 1.570 178.168 176.600 -0.002 0.000 1.048 88 K CA 0.826 57.112 56.287 -0.002 0.000 0.956 88 K CB 0.096 32.594 32.500 -0.004 0.000 0.746 88 K HN 0.319 nan 8.250 nan 0.000 0.461 89 K N -0.149 120.250 120.400 -0.001 0.000 2.353 89 K HA 0.176 4.499 4.320 0.005 0.000 0.195 89 K C 0.299 176.896 176.600 -0.005 0.000 1.031 89 K CA -0.083 56.200 56.287 -0.005 0.000 1.079 89 K CB 1.023 33.518 32.500 -0.008 0.000 0.857 89 K HN -0.030 nan 8.250 nan 0.000 0.535 90 A N 1.610 124.431 122.820 0.002 0.000 2.310 90 A HA 0.178 4.501 4.320 0.005 0.000 0.299 90 A C 0.238 177.832 177.584 0.017 0.000 1.147 90 A CA -0.542 51.499 52.037 0.007 0.000 0.818 90 A CB 0.613 19.622 19.000 0.016 0.000 1.096 90 A HN 0.044 nan 8.150 nan 0.000 0.495 91 D N -0.040 120.368 120.400 0.013 0.000 2.240 91 D HA 0.082 4.725 4.640 0.005 0.000 0.206 91 D C 0.321 176.644 176.300 0.037 0.000 0.963 91 D CA 1.560 55.572 54.000 0.021 0.000 0.863 91 D CB 0.685 41.490 40.800 0.009 0.000 0.973 91 D HN 0.399 nan 8.370 nan 0.000 0.501 92 V N 0.115 120.050 119.914 0.035 0.000 2.932 92 V HA 0.481 4.604 4.120 0.005 0.000 0.307 92 V C -1.726 174.403 176.094 0.059 0.000 1.147 92 V CA -0.918 61.411 62.300 0.047 0.000 0.951 92 V CB 2.619 34.458 31.823 0.026 0.000 1.031 92 V HN -0.051 nan 8.190 nan 0.000 0.426 93 M N 6.422 126.077 119.600 0.092 0.000 2.294 93 M HA 0.824 5.307 4.480 0.005 0.000 0.335 93 M C -1.938 174.428 176.300 0.110 0.000 1.079 93 M CA -0.437 54.952 55.300 0.147 0.000 0.982 93 M CB 1.736 34.463 32.600 0.212 0.000 1.651 93 M HN 0.617 nan 8.290 nan 0.000 0.437 94 V N 4.119 124.110 119.914 0.129 0.000 2.588 94 V HA 0.633 4.756 4.120 0.005 0.000 0.304 94 V C -1.100 175.019 176.094 0.041 0.000 1.042 94 V CA -0.512 61.816 62.300 0.046 0.000 0.877 94 V CB 1.751 33.578 31.823 0.007 0.000 0.996 94 V HN 0.923 nan 8.190 nan 0.000 0.425 95 E N 2.934 123.083 120.200 -0.085 0.000 2.331 95 E HA 0.548 4.901 4.350 0.005 0.000 0.275 95 E C -0.720 175.729 176.600 -0.251 0.000 0.895 95 E CA -0.852 55.392 56.400 -0.260 0.000 0.753 95 E CB 1.764 31.244 29.700 -0.365 0.000 1.216 95 E HN 0.534 nan 8.360 nan 0.000 0.434 96 N N 3.273 121.755 118.700 -0.362 0.000 2.622 96 N HA 0.173 4.916 4.740 0.005 0.000 0.304 96 N C -1.245 174.191 175.510 -0.123 0.000 1.844 96 N CA -0.488 52.456 53.050 -0.176 0.000 0.886 96 N CB -0.378 38.065 38.487 -0.074 0.000 1.366 96 N HN 0.398 nan 8.380 nan 0.000 0.491 97 F N 0.572 120.471 119.950 -0.085 0.000 2.373 97 F HA 0.477 5.007 4.527 0.005 0.000 0.302 97 F C 1.991 177.793 175.800 0.004 0.000 1.247 97 F CA -0.616 57.341 58.000 -0.071 0.000 1.169 97 F CB 0.493 39.427 39.000 -0.110 0.000 1.309 97 F HN 0.060 nan 8.300 nan 0.000 0.537 98 G N 0.428 109.387 108.800 0.265 0.000 2.664 98 G HA2 0.259 4.222 3.960 0.005 0.000 0.242 98 G HA3 0.259 4.222 3.960 0.005 0.000 0.242 98 G C -2.745 172.225 174.900 0.117 0.000 1.225 98 G CA -1.083 44.103 45.100 0.145 0.000 0.849 98 G HN 0.236 nan 8.290 nan 0.000 0.581 99 P HA 0.150 nan 4.420 nan 0.000 0.262 99 P C 1.007 178.359 177.300 0.087 0.000 1.182 99 P CA 1.534 64.673 63.100 0.066 0.000 0.761 99 P CB 0.793 32.523 31.700 0.050 0.000 0.795 100 G N 2.847 111.691 108.800 0.074 0.000 2.184 100 G HA2 -0.365 3.598 3.960 0.005 0.000 0.264 100 G HA3 -0.365 3.598 3.960 0.005 0.000 0.264 100 G C 1.203 176.143 174.900 0.067 0.000 0.975 100 G CA 0.545 45.693 45.100 0.080 0.000 0.642 100 G HN 0.665 nan 8.290 nan 0.000 0.536 101 A N 0.196 123.056 122.820 0.067 0.000 1.858 101 A HA 0.217 4.540 4.320 0.005 0.000 0.216 101 A C 2.408 180.007 177.584 0.024 0.000 1.190 101 A CA 1.905 53.954 52.037 0.019 0.000 0.617 101 A CB -0.440 18.554 19.000 -0.010 0.000 0.827 101 A HN 0.836 nan 8.150 nan 0.000 0.443 102 L N -0.444 120.830 121.223 0.085 0.000 2.042 102 L HA -0.223 4.120 4.340 0.005 0.000 0.210 102 L C 1.998 178.943 176.870 0.125 0.000 1.076 102 L CA 2.128 57.016 54.840 0.080 0.000 0.749 102 L CB -0.723 41.350 42.059 0.023 0.000 0.893 102 L HN 0.393 nan 8.230 nan 0.000 0.432 103 D N -0.298 120.164 120.400 0.102 0.000 2.123 103 D HA -0.199 4.444 4.640 0.005 0.000 0.196 103 D C 2.258 178.594 176.300 0.061 0.000 0.992 103 D CA 1.171 55.228 54.000 0.094 0.000 0.833 103 D CB -0.101 40.747 40.800 0.080 0.000 0.954 103 D HN 0.279 nan 8.370 nan 0.000 0.455 104 R N -0.396 120.133 120.500 0.048 0.000 2.148 104 R HA 0.087 4.430 4.340 0.005 0.000 0.227 104 R C 2.152 178.469 176.300 0.028 0.000 1.103 104 R CA 0.562 56.675 56.100 0.023 0.000 0.983 104 R CB -0.129 30.178 30.300 0.011 0.000 0.874 104 R HN 0.196 nan 8.270 nan 0.000 0.451 105 M N -0.768 118.879 119.600 0.079 0.000 2.686 105 M HA 0.041 4.523 4.480 0.005 0.000 0.246 105 M C 0.877 177.254 176.300 0.129 0.000 1.096 105 M CA 1.026 56.418 55.300 0.153 0.000 1.076 105 M CB 0.701 33.456 32.600 0.258 0.000 1.504 105 M HN 0.485 nan 8.290 nan 0.000 0.524 106 G N -0.267 108.528 108.800 -0.008 0.000 2.176 106 G HA2 -0.244 3.719 3.960 0.005 0.000 0.232 106 G HA3 -0.244 3.719 3.960 0.005 0.000 0.232 106 G C -0.053 174.621 174.900 -0.376 0.000 0.986 106 G CA -0.625 44.310 45.100 -0.275 0.000 0.643 106 G HN 0.417 nan 8.290 nan 0.000 0.522 107 F N 3.106 123.118 119.950 0.103 0.000 2.434 107 F HA 0.430 4.960 4.527 0.005 0.000 0.316 107 F C 1.382 177.270 175.800 0.146 0.000 1.222 107 F CA -0.029 58.085 58.000 0.191 0.000 1.207 107 F CB 0.406 39.484 39.000 0.130 0.000 1.466 107 F HN 0.202 nan 8.300 nan 0.000 0.545 108 T N -3.010 111.686 114.554 0.236 0.000 2.766 108 T HA -0.112 4.241 4.350 0.005 0.000 0.295 108 T C 1.308 176.183 174.700 0.292 0.000 1.024 108 T CA -0.632 61.599 62.100 0.219 0.000 1.018 108 T CB 0.887 69.841 68.868 0.144 0.000 1.002 108 T HN 0.666 nan 8.240 nan 0.000 0.532 109 W N 1.843 123.194 121.300 0.086 0.000 2.338 109 W HA -0.232 4.431 4.660 0.005 0.000 0.304 109 W C 2.015 178.578 176.519 0.074 0.000 1.212 109 W CA 1.756 59.142 57.345 0.068 0.000 1.264 109 W CB -0.032 29.454 29.460 0.043 0.000 1.142 109 W HN 1.033 nan 8.180 nan 0.000 0.512 110 E N -0.706 119.458 120.200 -0.060 0.000 2.077 110 E HA -0.339 4.014 4.350 0.005 0.000 0.193 110 E C 2.091 178.615 176.600 -0.126 0.000 0.989 110 E CA 1.463 57.746 56.400 -0.196 0.000 0.800 110 E CB -1.569 28.104 29.700 -0.046 0.000 0.746 110 E HN 0.355 nan 8.360 nan 0.000 0.452 111 Y N 1.559 121.783 120.300 -0.126 0.000 2.263 111 Y HA -0.002 4.551 4.550 0.005 0.000 0.292 111 Y C 1.987 177.841 175.900 -0.077 0.000 1.130 111 Y CA 0.851 58.886 58.100 -0.108 0.000 1.179 111 Y CB -0.053 38.336 38.460 -0.120 0.000 0.998 111 Y HN -0.027 nan 8.280 nan 0.000 0.532 112 I N -0.126 120.377 120.570 -0.112 0.000 2.315 112 I HA -0.331 3.841 4.170 0.005 0.000 0.248 112 I C 2.339 178.279 176.117 -0.296 0.000 1.117 112 I CA 1.377 62.599 61.300 -0.129 0.000 1.404 112 I CB -0.390 37.681 38.000 0.120 0.000 1.071 112 I HN 0.273 nan 8.210 nan 0.000 0.419 113 Q N 0.417 119.907 119.800 -0.518 0.000 2.124 113 Q HA -0.232 4.111 4.340 0.005 0.000 0.202 113 Q C 2.084 177.897 176.000 -0.311 0.000 0.977 113 Q CA 1.447 56.925 55.803 -0.541 0.000 0.850 113 Q CB -0.057 28.237 28.738 -0.741 0.000 0.901 113 Q HN 0.545 nan 8.270 nan 0.000 0.429 114 E N 0.450 120.481 120.200 -0.282 0.000 2.051 114 E HA -0.187 4.166 4.350 0.005 0.000 0.192 114 E C 2.043 178.516 176.600 -0.212 0.000 0.991 114 E CA 0.928 57.204 56.400 -0.207 0.000 0.799 114 E CB -0.065 29.535 29.700 -0.168 0.000 0.748 114 E HN 0.303 nan 8.360 nan 0.000 0.449 115 L N 0.211 121.256 121.223 -0.296 0.000 2.046 115 L HA -0.103 4.240 4.340 0.005 0.000 0.208 115 L C 1.085 177.881 176.870 -0.124 0.000 1.077 115 L CA 0.631 55.338 54.840 -0.223 0.000 0.747 115 L CB -0.041 41.868 42.059 -0.251 0.000 0.896 115 L HN 0.071 nan 8.230 nan 0.000 0.432 116 N N -1.171 117.457 118.700 -0.120 0.000 2.664 116 N HA 0.153 4.896 4.740 0.005 0.000 0.268 116 N C -2.253 173.210 175.510 -0.078 0.000 1.222 116 N CA -1.412 51.596 53.050 -0.070 0.000 0.805 116 N CB 1.408 39.879 38.487 -0.027 0.000 1.399 116 N HN -0.235 nan 8.380 nan 0.000 0.547 117 P HA -0.002 nan 4.420 nan 0.000 0.234 117 P C 0.654 177.947 177.300 -0.011 0.000 1.167 117 P CA 0.685 63.744 63.100 -0.069 0.000 0.763 117 P CB 0.494 32.158 31.700 -0.061 0.000 0.835 118 R N -0.890 119.611 120.500 0.002 0.000 2.265 118 R HA 0.158 4.501 4.340 0.005 0.000 0.194 118 R C 0.773 177.111 176.300 0.064 0.000 0.931 118 R CA -0.095 56.020 56.100 0.025 0.000 1.032 118 R CB -0.006 30.296 30.300 0.002 0.000 0.980 118 R HN 0.089 nan 8.270 nan 0.000 0.497 119 V N 1.954 121.917 119.914 0.081 0.000 2.686 119 V HA 0.176 4.299 4.120 0.005 0.000 0.295 119 V C -0.035 176.192 176.094 0.221 0.000 1.055 119 V CA -0.146 62.228 62.300 0.122 0.000 1.050 119 V CB 0.960 32.850 31.823 0.112 0.000 0.984 119 V HN 0.040 nan 8.190 nan 0.000 0.482 120 I N 6.626 127.292 120.570 0.160 0.000 2.321 120 I HA 0.315 4.488 4.170 0.005 0.000 0.291 120 I C -0.472 175.703 176.117 0.095 0.000 0.998 120 I CA -0.470 60.902 61.300 0.120 0.000 1.227 120 I CB 1.563 39.592 38.000 0.047 0.000 1.368 120 I HN 0.449 nan 8.210 nan 0.000 0.466 121 L N 7.653 128.891 121.223 0.025 0.000 2.275 121 L HA 0.754 5.097 4.340 0.005 0.000 0.288 121 L C -0.236 176.558 176.870 -0.127 0.000 1.046 121 L CA 0.030 54.860 54.840 -0.016 0.000 0.805 121 L CB 1.026 43.092 42.059 0.011 0.000 1.193 121 L HN 0.669 nan 8.230 nan 0.000 0.426 122 A N 3.713 126.492 122.820 -0.068 0.000 2.343 122 A HA 0.763 5.086 4.320 0.005 0.000 0.308 122 A C -0.814 176.726 177.584 -0.074 0.000 1.092 122 A CA -0.445 51.545 52.037 -0.079 0.000 0.751 122 A CB 1.406 20.378 19.000 -0.047 0.000 1.203 122 A HN 0.684 nan 8.150 nan 0.000 0.452 123 S N 1.519 117.168 115.700 -0.086 0.000 2.538 123 S HA 0.666 5.139 4.470 0.005 0.000 0.288 123 S C -1.030 173.528 174.600 -0.070 0.000 1.108 123 S CA -0.387 57.764 58.200 -0.081 0.000 0.971 123 S CB 1.280 64.430 63.200 -0.084 0.000 1.041 123 S HN 0.894 nan 8.310 nan 0.000 0.483 124 V N 5.647 125.520 119.914 -0.067 0.000 2.435 124 V HA 0.668 4.791 4.120 0.005 0.000 0.290 124 V C -0.251 175.809 176.094 -0.058 0.000 1.030 124 V CA -0.684 61.579 62.300 -0.062 0.000 0.881 124 V CB 1.610 33.401 31.823 -0.054 0.000 0.983 124 V HN 0.767 nan 8.190 nan 0.000 0.445 125 K N 2.309 122.670 120.400 -0.066 0.000 2.433 125 K HA 0.527 4.850 4.320 0.005 0.000 0.252 125 K C 1.117 177.656 176.600 -0.101 0.000 1.015 125 K CA -0.246 56.008 56.287 -0.056 0.000 0.860 125 K CB 2.015 34.493 32.500 -0.037 0.000 1.359 125 K HN 0.610 nan 8.250 nan 0.000 0.452 126 G N 0.015 108.759 108.800 -0.093 0.000 2.402 126 G HA2 -0.115 3.848 3.960 0.005 0.000 0.216 126 G HA3 -0.115 3.848 3.960 0.005 0.000 0.216 126 G C -0.081 174.520 174.900 -0.499 0.000 1.162 126 G CA 1.305 46.263 45.100 -0.236 0.000 0.777 126 G HN 0.396 nan 8.290 nan 0.000 0.539 127 Y N -0.910 119.301 120.300 -0.149 0.000 2.570 127 Y HA 0.650 5.203 4.550 0.004 0.000 0.345 127 Y C 0.447 176.239 175.900 -0.180 0.000 1.014 127 Y CA -1.100 56.846 58.100 -0.257 0.000 1.063 127 Y CB 1.729 39.983 38.460 -0.343 0.000 1.272 127 Y HN 0.205 nan 8.280 nan 0.000 0.477 128 A N 0.884 123.695 122.820 -0.014 0.000 2.386 128 A HA 0.203 4.526 4.320 0.005 0.000 0.248 128 A C -0.000 177.611 177.584 0.045 0.000 1.082 128 A CA -0.520 51.522 52.037 0.009 0.000 0.789 128 A CB 0.093 19.107 19.000 0.022 0.000 1.025 128 A HN 0.792 nan 8.150 nan 0.000 0.490 129 E N 0.287 120.491 120.200 0.006 0.000 2.417 129 E HA 0.340 4.693 4.350 0.005 0.000 0.261 129 E C 1.118 177.735 176.600 0.029 0.000 1.000 129 E CA 0.972 57.369 56.400 -0.006 0.000 0.919 129 E CB -0.049 29.638 29.700 -0.021 0.000 0.955 129 E HN 1.344 nan 8.360 nan 0.000 0.455 130 G N 3.914 112.734 108.800 0.034 0.000 2.218 130 G HA2 -0.246 3.717 3.960 0.005 0.000 0.216 130 G HA3 -0.246 3.717 3.960 0.005 0.000 0.216 130 G C 0.100 175.044 174.900 0.073 0.000 0.994 130 G CA 0.117 45.245 45.100 0.048 0.000 0.637 130 G HN 0.755 nan 8.290 nan 0.000 0.505 131 H N 1.079 120.146 119.070 -0.005 0.000 2.629 131 H HA 0.548 5.106 4.556 0.005 0.000 0.357 131 H C 1.781 177.086 175.328 -0.038 0.000 1.121 131 H CA 0.528 56.572 56.048 -0.005 0.000 1.406 131 H CB 1.506 31.290 29.762 0.037 0.000 1.456 131 H HN 0.274 nan 8.280 nan 0.000 0.579 132 A N 4.342 126.993 122.820 -0.282 0.000 1.948 132 A HA -0.245 4.078 4.320 0.005 0.000 0.220 132 A C 1.496 179.056 177.584 -0.039 0.000 1.177 132 A CA 1.726 53.671 52.037 -0.152 0.000 0.636 132 A CB -0.164 18.697 19.000 -0.231 0.000 0.815 132 A HN 0.750 nan 8.150 nan 0.000 0.449 133 N N -0.383 118.330 118.700 0.023 0.000 2.295 133 N HA 0.053 4.796 4.740 0.005 0.000 0.221 133 N C 1.054 176.470 175.510 -0.156 0.000 1.129 133 N CA 0.413 53.322 53.050 -0.234 0.000 0.836 133 N CB 0.113 38.009 38.487 -0.985 0.000 1.040 133 N HN 0.743 nan 8.380 nan 0.000 0.494 134 E N 0.447 120.662 120.200 0.025 0.000 2.171 134 E HA -0.214 4.139 4.350 0.005 0.000 0.197 134 E C 0.413 176.922 176.600 -0.151 0.000 0.997 134 E CA 1.181 57.544 56.400 -0.062 0.000 0.810 134 E CB 0.078 29.653 29.700 -0.209 0.000 0.738 134 E HN 0.530 nan 8.360 nan 0.000 0.467 135 H N -0.584 118.516 119.070 0.050 0.000 2.539 135 H HA 0.161 4.719 4.556 0.004 0.000 0.269 135 H C 0.320 175.687 175.328 0.065 0.000 0.980 135 H CA -0.017 56.062 56.048 0.051 0.000 1.152 135 H CB 0.299 30.080 29.762 0.030 0.000 1.407 135 H HN 0.135 nan 8.280 nan 0.000 0.564 136 L N 1.872 123.195 121.223 0.167 0.000 2.371 136 L HA 0.174 4.517 4.340 0.005 0.000 0.272 136 L C 0.500 177.471 176.870 0.169 0.000 1.124 136 L CA -0.201 54.740 54.840 0.167 0.000 0.816 136 L CB 1.026 43.190 42.059 0.175 0.000 1.129 136 L HN -0.084 nan 8.230 nan 0.000 0.448 137 K N 2.429 122.905 120.400 0.126 0.000 2.249 137 K HA 0.484 4.807 4.320 0.005 0.000 0.280 137 K C -0.555 176.089 176.600 0.072 0.000 1.033 137 K CA -0.328 56.004 56.287 0.074 0.000 0.946 137 K CB 1.818 34.356 32.500 0.063 0.000 1.005 137 K HN 0.437 nan 8.250 nan 0.000 0.469 138 V N 1.815 121.718 119.914 -0.018 0.000 2.888 138 V HA 0.498 4.621 4.120 0.005 0.000 0.309 138 V C -1.781 174.236 176.094 -0.128 0.000 1.114 138 V CA -0.716 61.583 62.300 -0.002 0.000 0.940 138 V CB 1.195 33.010 31.823 -0.013 0.000 1.021 138 V HN 0.690 nan 8.190 nan 0.000 0.426 139 Y N 1.684 122.009 120.300 0.041 0.000 2.602 139 Y HA 0.572 5.124 4.550 0.004 0.000 0.330 139 Y C 1.497 177.412 175.900 0.026 0.000 1.114 139 Y CA 0.484 58.614 58.100 0.050 0.000 1.182 139 Y CB 1.477 39.989 38.460 0.086 0.000 1.305 139 Y HN 0.942 nan 8.280 nan 0.000 0.502 140 E N 1.017 121.353 120.200 0.226 0.000 2.241 140 E HA -0.376 3.977 4.350 0.005 0.000 0.244 140 E C 1.256 177.903 176.600 0.078 0.000 1.070 140 E CA 2.776 59.245 56.400 0.116 0.000 0.998 140 E CB -0.361 29.410 29.700 0.118 0.000 0.879 140 E HN 0.725 nan 8.360 nan 0.000 0.501 141 N N -0.749 118.006 118.700 0.092 0.000 2.331 141 N HA -0.068 4.675 4.740 0.005 0.000 0.180 141 N C 1.834 177.377 175.510 0.055 0.000 1.019 141 N CA 1.133 54.218 53.050 0.059 0.000 0.881 141 N CB -0.212 38.307 38.487 0.054 0.000 0.972 141 N HN 0.124 nan 8.380 nan 0.000 0.435 142 V N 1.406 121.367 119.914 0.078 0.000 2.343 142 V HA -0.196 3.927 4.120 0.005 0.000 0.247 142 V C 2.373 178.477 176.094 0.017 0.000 1.051 142 V CA 1.821 64.163 62.300 0.070 0.000 1.036 142 V CB -0.911 30.976 31.823 0.108 0.000 0.654 142 V HN 0.285 nan 8.190 nan 0.000 0.451 143 A N -1.009 121.796 122.820 -0.025 0.000 1.930 143 A HA -0.256 4.066 4.320 0.005 0.000 0.217 143 A C 2.180 179.724 177.584 -0.066 0.000 1.175 143 A CA 1.687 53.663 52.037 -0.103 0.000 0.627 143 A CB -0.443 18.485 19.000 -0.120 0.000 0.815 143 A HN 0.613 nan 8.150 nan 0.000 0.443 144 Q N -0.970 118.816 119.800 -0.024 0.000 2.135 144 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 144 Q C 2.311 178.312 176.000 0.001 0.000 0.981 144 Q CA 1.695 57.491 55.803 -0.012 0.000 0.856 144 Q CB -0.427 28.313 28.738 0.003 0.000 0.902 144 Q HN 0.773 nan 8.270 nan 0.000 0.425 145 C N 0.216 119.526 119.300 0.016 0.000 2.466 145 C HA -0.085 4.378 4.460 0.005 0.000 0.278 145 C C 3.155 178.170 174.990 0.041 0.000 1.288 145 C CA 1.109 60.148 59.018 0.035 0.000 1.722 145 C CB -0.937 26.833 27.740 0.050 0.000 2.017 145 C HN 0.652 nan 8.230 nan 0.000 0.488 146 S N 0.787 116.504 115.700 0.028 0.000 2.423 146 S HA -0.006 4.467 4.470 0.005 0.000 0.231 146 S C 1.730 176.344 174.600 0.023 0.000 1.014 146 S CA 1.573 59.803 58.200 0.051 0.000 0.965 146 S CB -0.548 62.646 63.200 -0.010 0.000 0.785 146 S HN 0.605 nan 8.310 nan 0.000 0.495 147 G N -0.487 108.301 108.800 -0.020 0.000 3.088 147 G HA2 0.474 4.437 3.960 0.005 0.000 0.217 147 G HA3 0.474 4.437 3.960 0.005 0.000 0.217 147 G C 0.979 175.880 174.900 0.002 0.000 1.159 147 G CA 0.007 45.092 45.100 -0.026 0.000 0.760 147 G HN 1.320 nan 8.290 nan 0.000 0.550 148 G N -0.757 108.055 108.800 0.020 0.000 2.213 148 G HA2 -0.073 3.890 3.960 0.005 0.000 0.226 148 G HA3 -0.073 3.890 3.960 0.005 0.000 0.226 148 G C 1.402 176.320 174.900 0.030 0.000 0.992 148 G CA 0.937 46.056 45.100 0.032 0.000 0.632 148 G HN 1.059 nan 8.290 nan 0.000 0.511 149 A N 0.689 123.519 122.820 0.016 0.000 1.898 149 A HA 0.476 4.799 4.320 0.005 0.000 0.216 149 A C 2.828 180.424 177.584 0.019 0.000 1.181 149 A CA 2.781 54.826 52.037 0.013 0.000 0.620 149 A CB -0.902 18.097 19.000 -0.001 0.000 0.819 149 A HN 1.759 nan 8.150 nan 0.000 0.442 150 A N -0.037 122.796 122.820 0.022 0.000 1.902 150 A HA 0.141 4.464 4.320 0.005 0.000 0.217 150 A C 2.483 180.090 177.584 0.038 0.000 1.181 150 A CA 2.113 54.166 52.037 0.027 0.000 0.623 150 A CB -1.019 18.000 19.000 0.030 0.000 0.818 150 A HN 1.092 nan 8.150 nan 0.000 0.443 151 A N -0.578 122.270 122.820 0.047 0.000 2.019 151 A HA -0.039 4.284 4.320 0.005 0.000 0.219 151 A C 2.107 179.736 177.584 0.075 0.000 1.164 151 A CA 2.209 54.282 52.037 0.061 0.000 0.644 151 A CB -0.906 18.132 19.000 0.063 0.000 0.805 151 A HN 0.842 nan 8.150 nan 0.000 0.449 152 T N -4.224 110.372 114.554 0.070 0.000 3.134 152 T HA 0.308 4.660 4.350 0.005 0.000 0.260 152 T C 0.197 174.929 174.700 0.054 0.000 1.027 152 T CA 0.250 62.405 62.100 0.092 0.000 0.913 152 T CB 0.026 68.955 68.868 0.101 0.000 1.046 152 T HN 0.087 nan 8.240 nan 0.000 0.553 153 T N 1.523 116.091 114.554 0.024 0.000 2.807 153 T HA 0.705 5.058 4.350 0.005 0.000 0.279 153 T C 0.464 175.149 174.700 -0.026 0.000 0.993 153 T CA 0.201 62.288 62.100 -0.020 0.000 0.970 153 T CB 1.345 70.202 68.868 -0.019 0.000 0.950 153 T HN 0.767 nan 8.240 nan 0.000 0.441 154 G N 2.343 111.089 108.800 -0.090 0.000 2.378 154 G HA2 0.051 4.013 3.960 0.005 0.000 0.198 154 G HA3 0.051 4.013 3.960 0.005 0.000 0.198 154 G C -1.595 173.171 174.900 -0.224 0.000 1.223 154 G CA -0.916 44.153 45.100 -0.053 0.000 1.088 154 G HN 0.564 nan 8.290 nan 0.000 0.530 155 F N 0.269 120.118 119.950 -0.168 0.000 2.538 155 F HA 0.561 5.090 4.527 0.003 0.000 0.325 155 F C 1.346 176.993 175.800 -0.255 0.000 1.066 155 F CA 0.061 57.830 58.000 -0.386 0.000 0.946 155 F CB 1.420 40.011 39.000 -0.681 0.000 1.199 155 F HN 0.753 nan 8.300 nan 0.000 0.473 156 W N -0.141 121.318 121.300 0.264 0.000 2.421 156 W HA -0.071 4.592 4.660 0.004 0.000 0.270 156 W C 0.951 177.553 176.519 0.139 0.000 1.233 156 W CA 1.083 58.525 57.345 0.161 0.000 1.226 156 W CB -0.765 28.775 29.460 0.132 0.000 1.121 156 W HN 0.410 nan 8.180 nan 0.000 0.579 157 D N -0.398 119.933 120.400 -0.115 0.000 2.424 157 D HA 0.298 4.941 4.640 0.005 0.000 0.220 157 D C 0.795 177.078 176.300 -0.029 0.000 1.150 157 D CA 0.176 54.181 54.000 0.008 0.000 0.831 157 D CB -0.252 40.557 40.800 0.014 0.000 0.981 157 D HN 0.167 nan 8.370 nan 0.000 0.500 158 G N 0.301 109.088 108.800 -0.022 0.000 3.105 158 G HA2 0.625 4.588 3.960 0.005 0.000 0.277 158 G HA3 0.625 4.588 3.960 0.005 0.000 0.277 158 G C -2.899 172.020 174.900 0.031 0.000 1.375 158 G CA -1.360 43.737 45.100 -0.004 0.000 0.962 158 G HN -0.041 nan 8.290 nan 0.000 0.541 159 P HA 0.398 nan 4.420 nan 0.000 0.278 159 P C -2.808 174.517 177.300 0.042 0.000 1.266 159 P CA -1.615 61.507 63.100 0.036 0.000 0.807 159 P CB 0.630 32.346 31.700 0.026 0.000 1.094 160 P HA 0.061 nan 4.420 nan 0.000 0.263 160 P C -0.445 176.874 177.300 0.032 0.000 1.175 160 P CA 0.924 64.049 63.100 0.042 0.000 0.761 160 P CB -0.109 31.616 31.700 0.043 0.000 0.794 161 T N 2.079 116.649 114.554 0.026 0.000 2.824 161 T HA 0.412 4.765 4.350 0.005 0.000 0.282 161 T C -0.000 174.706 174.700 0.010 0.000 0.993 161 T CA -0.660 61.451 62.100 0.018 0.000 0.967 161 T CB 1.032 69.911 68.868 0.017 0.000 0.960 161 T HN 0.262 nan 8.240 nan 0.000 0.441 162 V N 1.486 121.405 119.914 0.009 0.000 2.881 162 V HA 0.713 4.836 4.120 0.005 0.000 0.303 162 V C 0.561 176.652 176.094 -0.005 0.000 1.070 162 V CA -0.660 61.643 62.300 0.006 0.000 1.074 162 V CB 1.416 33.246 31.823 0.012 0.000 1.012 162 V HN 0.847 nan 8.190 nan 0.000 0.482 163 S N 2.776 118.470 115.700 -0.010 0.000 2.562 163 S HA 0.535 5.008 4.470 0.005 0.000 0.275 163 S C 1.353 175.943 174.600 -0.017 0.000 1.281 163 S CA 0.042 58.230 58.200 -0.020 0.000 1.045 163 S CB 1.021 64.206 63.200 -0.025 0.000 0.962 163 S HN 1.446 nan 8.310 nan 0.000 0.503 164 G N 2.918 111.704 108.800 -0.024 0.000 2.432 164 G HA2 0.153 4.116 3.960 0.005 0.000 0.219 164 G HA3 0.153 4.116 3.960 0.005 0.000 0.219 164 G C 0.647 175.534 174.900 -0.022 0.000 1.135 164 G CA 0.537 45.623 45.100 -0.024 0.000 0.767 164 G HN 1.123 nan 8.290 nan 0.000 0.550 165 A N 0.210 123.017 122.820 -0.022 0.000 2.445 165 A HA 0.603 4.926 4.320 0.005 0.000 0.242 165 A C 0.903 178.486 177.584 -0.002 0.000 1.075 165 A CA 0.382 52.411 52.037 -0.014 0.000 0.777 165 A CB 0.441 19.430 19.000 -0.019 0.000 1.013 165 A HN 0.988 nan 8.150 nan 0.000 0.493 166 A N 2.866 125.694 122.820 0.014 0.000 3.037 166 A HA 0.421 4.744 4.320 0.005 0.000 0.272 166 A C 1.003 178.601 177.584 0.024 0.000 1.723 166 A CA -0.352 51.700 52.037 0.025 0.000 1.413 166 A CB -0.882 18.149 19.000 0.053 0.000 1.112 166 A HN 0.854 nan 8.150 nan 0.000 0.606 167 L N 0.560 121.788 121.223 0.008 0.000 2.131 167 L HA -0.145 4.197 4.340 0.005 0.000 0.210 167 L C 2.569 179.428 176.870 -0.017 0.000 1.092 167 L CA 1.501 56.340 54.840 -0.001 0.000 0.759 167 L CB -0.199 41.853 42.059 -0.011 0.000 0.903 167 L HN 0.664 nan 8.230 nan 0.000 0.435 168 G N -1.127 107.664 108.800 -0.015 0.000 2.441 168 G HA2 0.063 4.026 3.960 0.005 0.000 0.212 168 G HA3 0.063 4.026 3.960 0.005 0.000 0.212 168 G C 1.556 176.442 174.900 -0.023 0.000 1.164 168 G CA 0.687 45.767 45.100 -0.034 0.000 0.811 168 G HN 0.416 nan 8.290 nan 0.000 0.535 169 A N 0.525 123.350 122.820 0.008 0.000 1.972 169 A HA 0.319 4.642 4.320 0.005 0.000 0.219 169 A C 2.550 180.159 177.584 0.043 0.000 1.467 169 A CA 1.655 53.701 52.037 0.015 0.000 0.631 169 A CB -0.744 18.267 19.000 0.019 0.000 1.143 169 A HN 0.193 nan 8.150 nan 0.000 0.502 170 S N 0.656 116.407 115.700 0.085 0.000 2.383 170 S HA -0.200 4.272 4.470 0.005 0.000 0.229 170 S C 1.992 176.653 174.600 0.103 0.000 1.030 170 S CA 1.696 59.974 58.200 0.130 0.000 1.002 170 S CB -0.538 62.768 63.200 0.176 0.000 0.829 170 S HN 0.699 nan 8.310 nan 0.000 0.467 171 N N 1.405 120.157 118.700 0.087 0.000 2.120 171 N HA -0.074 4.669 4.740 0.005 0.000 0.188 171 N C 1.631 177.238 175.510 0.162 0.000 1.024 171 N CA 1.856 54.983 53.050 0.128 0.000 0.852 171 N CB -0.439 38.095 38.487 0.080 0.000 1.003 171 N HN 0.201 nan 8.380 nan 0.000 0.424 172 S N -0.893 114.834 115.700 0.046 0.000 2.368 172 S HA -0.027 4.446 4.470 0.005 0.000 0.225 172 S C 1.935 176.576 174.600 0.069 0.000 1.030 172 S CA 1.165 59.371 58.200 0.010 0.000 0.999 172 S CB -0.992 62.180 63.200 -0.047 0.000 0.844 172 S HN 0.645 nan 8.310 nan 0.000 0.459 173 G N 1.828 110.668 108.800 0.066 0.000 2.418 173 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 173 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 173 G C 1.351 176.299 174.900 0.081 0.000 1.158 173 G CA 0.895 46.032 45.100 0.063 0.000 0.771 173 G HN 0.310 nan 8.290 nan 0.000 0.545 174 M N 0.228 119.894 119.600 0.110 0.000 2.132 174 M HA 0.013 4.496 4.480 0.005 0.000 0.263 174 M C 2.177 178.514 176.300 0.061 0.000 1.065 174 M CA 0.961 56.319 55.300 0.096 0.000 1.122 174 M CB -1.426 31.233 32.600 0.097 0.000 1.365 174 M HN 0.342 nan 8.290 nan 0.000 0.411 175 H N -0.516 118.564 119.070 0.017 0.000 2.353 175 H HA -0.128 4.431 4.556 0.005 0.000 0.300 175 H C 2.133 177.454 175.328 -0.011 0.000 1.090 175 H CA 1.405 57.453 56.048 0.001 0.000 1.327 175 H CB -0.133 29.623 29.762 -0.011 0.000 1.383 175 H HN 0.187 nan 8.280 nan 0.000 0.508 176 L N 0.879 122.166 121.223 0.107 0.000 2.083 176 L HA -0.161 4.182 4.340 0.005 0.000 0.209 176 L C 2.612 179.489 176.870 0.012 0.000 1.083 176 L CA 1.293 56.155 54.840 0.036 0.000 0.752 176 L CB -0.525 41.542 42.059 0.014 0.000 0.899 176 L HN 0.164 nan 8.230 nan 0.000 0.433 177 M N -1.281 118.329 119.600 0.017 0.000 2.159 177 M HA -0.236 4.247 4.480 0.005 0.000 0.263 177 M C 2.143 178.428 176.300 -0.026 0.000 1.063 177 M CA 1.854 57.153 55.300 -0.003 0.000 1.110 177 M CB -0.149 32.461 32.600 0.017 0.000 1.374 177 M HN 0.304 nan 8.290 nan 0.000 0.411 178 I N -0.254 120.297 120.570 -0.032 0.000 2.163 178 I HA -0.230 3.943 4.170 0.005 0.000 0.243 178 I C 2.505 178.600 176.117 -0.036 0.000 1.085 178 I CA 1.484 62.753 61.300 -0.051 0.000 1.347 178 I CB -1.083 36.873 38.000 -0.073 0.000 1.044 178 I HN 0.466 nan 8.210 nan 0.000 0.408 179 G N 1.043 109.831 108.800 -0.020 0.000 2.440 179 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 179 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 179 G C 1.700 176.581 174.900 -0.032 0.000 1.154 179 G CA 0.727 45.813 45.100 -0.024 0.000 0.767 179 G HN 0.312 nan 8.290 nan 0.000 0.552 180 I N 0.321 120.873 120.570 -0.029 0.000 2.179 180 I HA -0.129 4.044 4.170 0.005 0.000 0.242 180 I C 2.720 178.822 176.117 -0.026 0.000 1.088 180 I CA 0.741 62.025 61.300 -0.027 0.000 1.357 180 I CB -0.188 37.798 38.000 -0.023 0.000 1.051 180 I HN 0.115 nan 8.210 nan 0.000 0.409 181 L N 0.291 121.493 121.223 -0.036 0.000 2.083 181 L HA -0.207 4.136 4.340 0.005 0.000 0.209 181 L C 2.796 179.642 176.870 -0.040 0.000 1.083 181 L CA 1.210 56.023 54.840 -0.046 0.000 0.752 181 L CB -0.721 41.297 42.059 -0.068 0.000 0.899 181 L HN 0.261 nan 8.230 nan 0.000 0.433 182 A N 0.089 122.888 122.820 -0.036 0.000 1.902 182 A HA -0.157 4.166 4.320 0.005 0.000 0.217 182 A C 2.540 180.115 177.584 -0.015 0.000 1.181 182 A CA 1.668 53.688 52.037 -0.029 0.000 0.623 182 A CB -0.683 18.301 19.000 -0.027 0.000 0.818 182 A HN 0.387 nan 8.150 nan 0.000 0.443 183 A N -0.416 122.396 122.820 -0.012 0.000 1.972 183 A HA -0.016 4.307 4.320 0.005 0.000 0.219 183 A C 2.129 179.730 177.584 0.029 0.000 1.169 183 A CA 1.431 53.469 52.037 0.002 0.000 0.635 183 A CB -0.557 18.435 19.000 -0.013 0.000 0.810 183 A HN 0.473 nan 8.150 nan 0.000 0.446 184 L N -1.120 120.120 121.223 0.028 0.000 2.141 184 L HA -0.155 4.188 4.340 0.005 0.000 0.209 184 L C 2.575 179.515 176.870 0.116 0.000 1.094 184 L CA 1.542 56.425 54.840 0.072 0.000 0.763 184 L CB -0.289 41.799 42.059 0.049 0.000 0.908 184 L HN 0.441 nan 8.230 nan 0.000 0.437 185 E N 0.778 120.993 120.200 0.027 0.000 2.072 185 E HA -0.161 4.192 4.350 0.005 0.000 0.190 185 E C 2.136 178.766 176.600 0.050 0.000 0.982 185 E CA 1.021 57.413 56.400 -0.012 0.000 0.803 185 E CB -0.086 29.580 29.700 -0.057 0.000 0.755 185 E HN 0.350 nan 8.360 nan 0.000 0.453 186 I N 0.338 120.934 120.570 0.044 0.000 2.194 186 I HA -0.329 3.843 4.170 0.005 0.000 0.246 186 I C 2.684 178.847 176.117 0.077 0.000 1.093 186 I CA 1.468 62.798 61.300 0.051 0.000 1.355 186 I CB -0.289 37.733 38.000 0.038 0.000 1.046 186 I HN 0.126 nan 8.210 nan 0.000 0.413 187 R N -0.042 120.516 120.500 0.097 0.000 2.115 187 R HA -0.188 4.155 4.340 0.005 0.000 0.230 187 R C 2.304 178.639 176.300 0.059 0.000 1.111 187 R CA 1.403 57.548 56.100 0.076 0.000 0.976 187 R CB -0.199 30.141 30.300 0.066 0.000 0.870 187 R HN 0.380 nan 8.270 nan 0.000 0.445 188 H N -0.111 118.959 119.070 -0.001 0.000 2.422 188 H HA -0.074 4.485 4.556 0.005 0.000 0.298 188 H C 1.645 176.972 175.328 -0.001 0.000 1.098 188 H CA 1.723 57.768 56.048 -0.004 0.000 1.315 188 H CB 0.239 29.995 29.762 -0.010 0.000 1.382 188 H HN 0.169 nan 8.280 nan 0.000 0.523 189 K N -0.990 119.476 120.400 0.109 0.000 2.202 189 K HA 0.024 4.347 4.320 0.005 0.000 0.201 189 K C 1.771 178.393 176.600 0.036 0.000 1.051 189 K CA 1.425 57.748 56.287 0.061 0.000 0.977 189 K CB 0.485 33.016 32.500 0.051 0.000 0.792 189 K HN 0.374 nan 8.250 nan 0.000 0.469 190 T N -3.251 111.324 114.554 0.035 0.000 3.001 190 T HA 0.166 4.519 4.350 0.005 0.000 0.251 190 T C 1.418 176.128 174.700 0.016 0.000 1.040 190 T CA 0.490 62.606 62.100 0.027 0.000 0.985 190 T CB 0.612 69.502 68.868 0.037 0.000 1.011 190 T HN 0.277 nan 8.240 nan 0.000 0.509 191 G N 1.969 110.772 108.800 0.004 0.000 2.180 191 G HA2 -0.251 3.712 3.960 0.005 0.000 0.263 191 G HA3 -0.251 3.712 3.960 0.005 0.000 0.263 191 G C 0.114 175.016 174.900 0.004 0.000 0.989 191 G CA 0.199 45.292 45.100 -0.012 0.000 0.692 191 G HN 0.636 nan 8.290 nan 0.000 0.526 192 R N -0.192 120.324 120.500 0.028 0.000 2.803 192 R HA 0.648 4.991 4.340 0.005 0.000 0.276 192 R C 0.621 176.974 176.300 0.087 0.000 0.978 192 R CA -0.022 56.108 56.100 0.051 0.000 0.939 192 R CB 1.411 31.746 30.300 0.058 0.000 1.179 192 R HN 0.322 nan 8.270 nan 0.000 0.472 193 G N 0.600 109.479 108.800 0.132 0.000 2.476 193 G HA2 0.426 4.389 3.960 0.005 0.000 0.286 193 G HA3 0.426 4.389 3.960 0.005 0.000 0.286 193 G C -0.632 174.464 174.900 0.326 0.000 1.177 193 G CA -0.224 45.001 45.100 0.208 0.000 0.870 193 G HN 0.350 nan 8.290 nan 0.000 0.528 194 Q N -0.765 119.167 119.800 0.221 0.000 2.484 194 Q HA 0.332 4.675 4.340 0.005 0.000 0.285 194 Q C -0.800 174.937 176.000 -0.439 0.000 1.097 194 Q CA -0.921 54.918 55.803 0.060 0.000 0.802 194 Q CB 2.896 31.632 28.738 -0.003 0.000 1.444 194 Q HN 0.544 nan 8.270 nan 0.000 0.429 195 K N 1.183 121.000 120.400 -0.972 0.000 2.234 195 K HA 0.427 4.749 4.320 0.005 0.000 0.282 195 K C -1.135 175.197 176.600 -0.447 0.000 1.039 195 K CA -0.240 55.453 56.287 -0.990 0.000 0.928 195 K CB 0.710 32.392 32.500 -1.364 0.000 1.039 195 K HN 0.340 nan 8.250 nan 0.000 0.470 196 V N 1.916 121.650 119.914 -0.300 0.000 2.680 196 V HA 0.795 4.918 4.120 0.005 0.000 0.309 196 V C -0.659 175.345 176.094 -0.149 0.000 1.052 196 V CA -1.108 61.086 62.300 -0.178 0.000 0.908 196 V CB 1.394 33.150 31.823 -0.111 0.000 1.001 196 V HN 0.904 nan 8.190 nan 0.000 0.431 197 A N 3.097 125.849 122.820 -0.114 0.000 2.449 197 A HA 0.906 5.229 4.320 0.005 0.000 0.302 197 A C -1.288 176.258 177.584 -0.064 0.000 1.048 197 A CA -0.620 51.362 52.037 -0.092 0.000 0.708 197 A CB 2.132 21.073 19.000 -0.097 0.000 1.274 197 A HN 0.771 nan 8.150 nan 0.000 0.410 198 V N 1.535 121.415 119.914 -0.058 0.000 2.531 198 V HA 0.689 4.812 4.120 0.005 0.000 0.301 198 V C 0.474 176.518 176.094 -0.084 0.000 1.034 198 V CA -0.283 61.983 62.300 -0.056 0.000 0.865 198 V CB 1.605 33.412 31.823 -0.027 0.000 0.995 198 V HN 1.351 nan 8.190 nan 0.000 0.424 199 A N 4.828 127.585 122.820 -0.106 0.000 2.310 199 A HA 0.627 4.950 4.320 0.005 0.000 0.299 199 A C 0.952 178.421 177.584 -0.190 0.000 1.147 199 A CA -0.434 51.515 52.037 -0.148 0.000 0.818 199 A CB 0.718 19.625 19.000 -0.155 0.000 1.096 199 A HN 0.906 nan 8.150 nan 0.000 0.495 200 M N 0.571 120.038 119.600 -0.221 0.000 2.159 200 M HA -0.191 4.292 4.480 0.005 0.000 0.263 200 M C 2.266 178.416 176.300 -0.251 0.000 1.063 200 M CA 1.908 57.077 55.300 -0.218 0.000 1.110 200 M CB -0.228 32.249 32.600 -0.204 0.000 1.374 200 M HN 0.985 nan 8.290 nan 0.000 0.411 201 Q N 0.706 120.301 119.800 -0.341 0.000 2.096 201 Q HA -0.231 4.112 4.340 0.005 0.000 0.204 201 Q C 1.117 177.000 176.000 -0.194 0.000 0.982 201 Q CA 1.914 57.537 55.803 -0.300 0.000 0.850 201 Q CB 0.045 28.537 28.738 -0.410 0.000 0.901 201 Q HN 0.447 nan 8.270 nan 0.000 0.422 202 D N -0.039 120.248 120.400 -0.189 0.000 2.178 202 D HA -0.076 4.567 4.640 0.005 0.000 0.202 202 D C 1.614 177.787 176.300 -0.212 0.000 0.974 202 D CA 1.243 55.154 54.000 -0.147 0.000 0.841 202 D CB -0.196 40.534 40.800 -0.117 0.000 0.953 202 D HN 0.397 nan 8.370 nan 0.000 0.478 203 A N 0.362 122.994 122.820 -0.313 0.000 1.929 203 A HA -0.080 4.243 4.320 0.005 0.000 0.216 203 A C 2.400 179.772 177.584 -0.355 0.000 1.176 203 A CA 0.878 52.565 52.037 -0.583 0.000 0.628 203 A CB -0.565 18.095 19.000 -0.566 0.000 0.816 203 A HN 0.131 nan 8.150 nan 0.000 0.444 204 V N -0.292 119.499 119.914 -0.206 0.000 2.307 204 V HA -0.204 3.919 4.120 0.005 0.000 0.245 204 V C 2.455 178.501 176.094 -0.080 0.000 1.045 204 V CA 1.856 64.087 62.300 -0.115 0.000 1.024 204 V CB -0.762 31.005 31.823 -0.093 0.000 0.651 204 V HN 0.559 nan 8.190 nan 0.000 0.449 205 L N 1.061 122.235 121.223 -0.081 0.000 2.131 205 L HA -0.155 4.188 4.340 0.005 0.000 0.210 205 L C 2.133 178.989 176.870 -0.024 0.000 1.092 205 L CA 2.108 56.925 54.840 -0.038 0.000 0.759 205 L CB -1.146 40.895 42.059 -0.029 0.000 0.903 205 L HN 0.421 nan 8.230 nan 0.000 0.435 206 N N -0.500 118.175 118.700 -0.043 0.000 2.104 206 N HA -0.197 4.546 4.740 0.005 0.000 0.190 206 N C 1.743 177.278 175.510 0.041 0.000 1.024 206 N CA 1.717 54.776 53.050 0.014 0.000 0.853 206 N CB -0.264 38.260 38.487 0.061 0.000 1.008 206 N HN 0.461 nan 8.380 nan 0.000 0.424 207 L N -0.535 120.705 121.223 0.028 0.000 2.291 207 L HA 0.002 4.344 4.340 0.005 0.000 0.214 207 L C 1.162 178.042 176.870 0.018 0.000 1.120 207 L CA 0.489 55.351 54.840 0.035 0.000 0.799 207 L CB -0.075 42.004 42.059 0.033 0.000 0.925 207 L HN 0.049 nan 8.230 nan 0.000 0.446 208 V N -0.373 119.547 119.914 0.011 0.000 3.499 208 V HA 0.008 4.130 4.120 0.005 0.000 0.308 208 V C 2.210 178.318 176.094 0.024 0.000 1.319 208 V CA 0.217 62.527 62.300 0.017 0.000 1.194 208 V CB -0.309 31.523 31.823 0.014 0.000 1.072 208 V HN 0.382 nan 8.190 nan 0.000 0.426 209 R N 0.871 121.385 120.500 0.023 0.000 2.103 209 R HA -0.223 4.120 4.340 0.005 0.000 0.242 209 R C 2.157 178.473 176.300 0.027 0.000 1.142 209 R CA 2.049 58.163 56.100 0.024 0.000 0.960 209 R CB -0.256 30.058 30.300 0.024 0.000 0.858 209 R HN 0.470 nan 8.270 nan 0.000 0.439 210 I N 1.385 121.972 120.570 0.028 0.000 2.335 210 I HA -0.258 3.915 4.170 0.005 0.000 0.251 210 I C 1.470 177.621 176.117 0.056 0.000 1.129 210 I CA 1.625 62.946 61.300 0.036 0.000 1.402 210 I CB 0.018 38.036 38.000 0.031 0.000 1.069 210 I HN 0.082 nan 8.210 nan 0.000 0.424 211 K N -0.378 120.059 120.400 0.061 0.000 2.296 211 K HA 0.008 4.330 4.320 0.005 0.000 0.200 211 K C 1.936 178.569 176.600 0.055 0.000 1.048 211 K CA 0.697 57.032 56.287 0.080 0.000 0.966 211 K CB -0.499 32.052 32.500 0.086 0.000 0.754 211 K HN 0.291 nan 8.250 nan 0.000 0.466 212 L N 1.718 122.965 121.223 0.039 0.000 2.156 212 L HA -0.001 4.342 4.340 0.005 0.000 0.208 212 L C 2.461 179.343 176.870 0.020 0.000 1.095 212 L CA 1.367 56.224 54.840 0.028 0.000 0.770 212 L CB -0.358 41.716 42.059 0.025 0.000 0.914 212 L HN 0.037 nan 8.230 nan 0.000 0.439 213 R N -0.350 120.163 120.500 0.022 0.000 2.083 213 R HA -0.189 4.154 4.340 0.005 0.000 0.237 213 R C 1.716 178.021 176.300 0.008 0.000 1.137 213 R CA 2.092 58.200 56.100 0.013 0.000 0.951 213 R CB -0.401 29.909 30.300 0.017 0.000 0.851 213 R HN 0.387 nan 8.270 nan 0.000 0.434 214 D N 0.180 120.595 120.400 0.025 0.000 2.144 214 D HA -0.176 4.467 4.640 0.005 0.000 0.199 214 D C 1.908 178.189 176.300 -0.032 0.000 0.984 214 D CA 1.082 55.083 54.000 0.002 0.000 0.834 214 D CB -0.296 40.535 40.800 0.052 0.000 0.955 214 D HN 0.248 nan 8.370 nan 0.000 0.465 215 Q N 0.872 120.669 119.800 -0.005 0.000 2.124 215 Q HA -0.144 4.198 4.340 0.005 0.000 0.202 215 Q C 1.936 177.925 176.000 -0.017 0.000 0.977 215 Q CA 1.531 57.330 55.803 -0.007 0.000 0.850 215 Q CB -0.137 28.609 28.738 0.013 0.000 0.901 215 Q HN 0.347 nan 8.270 nan 0.000 0.429 216 Q N -0.727 119.065 119.800 -0.014 0.000 2.083 216 Q HA -0.051 4.292 4.340 0.005 0.000 0.198 216 Q C 2.205 178.185 176.000 -0.033 0.000 0.969 216 Q CA 1.068 56.860 55.803 -0.018 0.000 0.838 216 Q CB -0.035 28.697 28.738 -0.011 0.000 0.900 216 Q HN 0.317 nan 8.270 nan 0.000 0.436 217 R N 0.326 120.799 120.500 -0.045 0.000 2.091 217 R HA -0.181 4.162 4.340 0.005 0.000 0.238 217 R C 2.276 178.518 176.300 -0.096 0.000 1.136 217 R CA 1.236 57.294 56.100 -0.069 0.000 0.959 217 R CB -0.423 29.830 30.300 -0.079 0.000 0.856 217 R HN 0.165 nan 8.270 nan 0.000 0.437 218 L N 1.480 122.640 121.223 -0.106 0.000 2.056 218 L HA -0.133 4.210 4.340 0.005 0.000 0.207 218 L C 1.671 178.504 176.870 -0.062 0.000 1.078 218 L CA 1.813 56.584 54.840 -0.116 0.000 0.749 218 L CB -0.290 41.714 42.059 -0.090 0.000 0.901 218 L HN 0.116 nan 8.230 nan 0.000 0.433 219 E N -0.786 119.391 120.200 -0.039 0.000 2.072 219 E HA -0.188 4.165 4.350 0.005 0.000 0.191 219 E C 2.271 178.856 176.600 -0.027 0.000 0.985 219 E CA 1.179 57.566 56.400 -0.022 0.000 0.801 219 E CB -0.083 29.609 29.700 -0.013 0.000 0.750 219 E HN 0.479 nan 8.360 nan 0.000 0.452 220 R N -0.210 120.269 120.500 -0.034 0.000 2.090 220 R HA -0.044 4.299 4.340 0.005 0.000 0.228 220 R C 2.267 178.543 176.300 -0.039 0.000 1.110 220 R CA 1.760 57.840 56.100 -0.033 0.000 0.973 220 R CB 0.002 30.282 30.300 -0.033 0.000 0.869 220 R HN 0.260 nan 8.270 nan 0.000 0.440 221 T N -5.399 109.121 114.554 -0.057 0.000 2.954 221 T HA 0.247 4.600 4.350 0.005 0.000 0.252 221 T C 1.340 175.996 174.700 -0.072 0.000 0.983 221 T CA 0.461 62.522 62.100 -0.065 0.000 0.941 221 T CB 1.241 70.061 68.868 -0.080 0.000 1.141 221 T HN 0.314 nan 8.240 nan 0.000 0.500 222 G N 1.398 110.150 108.800 -0.080 0.000 2.176 222 G HA2 -0.180 3.783 3.960 0.005 0.000 0.253 222 G HA3 -0.180 3.783 3.960 0.005 0.000 0.253 222 G C -0.120 174.709 174.900 -0.120 0.000 0.979 222 G CA 0.299 45.363 45.100 -0.060 0.000 0.641 222 G HN 0.850 nan 8.290 nan 0.000 0.530 223 I N -0.278 120.129 120.570 -0.273 0.000 2.841 223 I HA 0.600 4.773 4.170 0.005 0.000 0.298 223 I C -1.094 174.584 176.117 -0.732 0.000 1.304 223 I CA -1.365 59.595 61.300 -0.566 0.000 1.019 223 I CB 1.740 39.571 38.000 -0.282 0.000 1.282 223 I HN -0.036 nan 8.210 nan 0.000 0.432 224 L N 7.289 127.733 121.223 -1.300 0.000 2.384 224 L HA 0.484 4.826 4.340 0.005 0.000 0.261 224 L C 0.981 177.687 176.870 -0.274 0.000 1.024 224 L CA -0.344 54.082 54.840 -0.690 0.000 0.899 224 L CB 1.508 43.080 42.059 -0.812 0.000 1.243 224 L HN 0.781 nan 8.230 nan 0.000 0.449 225 A N 1.858 124.647 122.820 -0.053 0.000 2.125 225 A HA -0.128 4.195 4.320 0.005 0.000 0.219 225 A C 1.970 179.721 177.584 0.278 0.000 1.156 225 A CA 1.315 53.407 52.037 0.091 0.000 0.671 225 A CB -0.157 18.925 19.000 0.136 0.000 0.794 225 A HN 0.788 nan 8.150 nan 0.000 0.459 226 E N -1.149 119.307 120.200 0.428 0.000 2.489 226 E HA -0.034 4.319 4.350 0.005 0.000 0.193 226 E C -0.656 176.148 176.600 0.341 0.000 1.057 226 E CA -0.142 56.529 56.400 0.451 0.000 0.866 226 E CB -0.318 29.581 29.700 0.331 0.000 0.916 226 E HN 0.535 nan 8.360 nan 0.000 0.500 227 Y N 0.987 121.405 120.300 0.198 0.000 2.335 227 Y HA 0.253 4.807 4.550 0.007 0.000 0.323 227 Y C -1.347 174.627 175.900 0.123 0.000 1.224 227 Y CA -2.452 55.789 58.100 0.235 0.000 1.241 227 Y CB 1.164 39.870 38.460 0.409 0.000 1.235 227 Y HN -0.151 nan 8.280 nan 0.000 0.492 228 P HA -0.184 nan 4.420 nan 0.000 0.218 228 P C 0.820 178.043 177.300 -0.128 0.000 1.148 228 P CA 1.585 64.589 63.100 -0.159 0.000 0.822 228 P CB 0.325 31.876 31.700 -0.247 0.000 0.784 229 Q N -0.736 119.005 119.800 -0.098 0.000 2.364 229 Q HA -0.031 4.312 4.340 0.005 0.000 0.209 229 Q C 2.115 178.064 176.000 -0.084 0.000 0.977 229 Q CA 1.466 57.102 55.803 -0.278 0.000 0.885 229 Q CB -1.002 27.342 28.738 -0.656 0.000 0.941 229 Q HN 0.206 nan 8.270 nan 0.000 0.464 230 A N 0.325 123.267 122.820 0.203 0.000 2.066 230 A HA -0.129 4.194 4.320 0.005 0.000 0.218 230 A C 1.086 178.667 177.584 -0.004 0.000 1.157 230 A CA 0.209 52.365 52.037 0.197 0.000 0.670 230 A CB -0.244 18.874 19.000 0.195 0.000 0.804 230 A HN 0.359 nan 8.150 nan 0.000 0.453 231 Q N 1.062 120.816 119.800 -0.076 0.000 2.296 231 Q HA 0.223 4.566 4.340 0.005 0.000 0.263 231 Q C -2.559 173.397 176.000 -0.073 0.000 1.026 231 Q CA -2.186 53.547 55.803 -0.118 0.000 0.912 231 Q CB 0.478 29.100 28.738 -0.194 0.000 1.198 231 Q HN 0.138 nan 8.270 nan 0.000 0.407 232 P HA -0.085 nan 4.420 nan 0.000 0.262 232 P C -0.862 176.414 177.300 -0.039 0.000 1.182 232 P CA 0.715 63.774 63.100 -0.067 0.000 0.761 232 P CB 0.211 31.877 31.700 -0.058 0.000 0.795 233 N N 0.498 119.144 118.700 -0.090 0.000 2.708 233 N HA -0.301 4.442 4.740 0.005 0.000 0.249 233 N C -0.098 175.426 175.510 0.023 0.000 1.097 233 N CA 0.937 53.956 53.050 -0.051 0.000 0.710 233 N CB -2.394 36.171 38.487 0.130 0.000 1.032 233 N HN 0.337 nan 8.380 nan 0.000 0.551 234 F N -0.153 119.647 119.950 -0.251 0.000 2.343 234 F HA 0.522 5.051 4.527 0.004 0.000 0.286 234 F C 1.105 176.763 175.800 -0.237 0.000 1.057 234 F CA 0.687 58.598 58.000 -0.148 0.000 1.365 234 F CB -0.018 38.862 39.000 -0.200 0.000 1.114 234 F HN 0.338 nan 8.300 nan 0.000 0.545 235 A N 0.334 122.695 122.820 -0.766 0.000 2.324 235 A HA 0.613 4.936 4.320 0.005 0.000 0.330 235 A C -1.629 175.383 177.584 -0.954 0.000 1.165 235 A CA -0.245 51.262 52.037 -0.884 0.000 0.813 235 A CB 0.081 18.412 19.000 -1.115 0.000 1.197 235 A HN 0.246 nan 8.150 nan 0.000 0.484 236 F N 0.848 120.780 119.950 -0.030 0.000 2.578 236 F HA 0.385 4.914 4.527 0.004 0.000 0.311 236 F C 0.240 176.170 175.800 0.216 0.000 1.094 236 F CA -0.802 57.235 58.000 0.061 0.000 0.923 236 F CB 1.942 40.953 39.000 0.018 0.000 1.230 236 F HN 0.760 nan 8.300 nan 0.000 0.450 237 D N 1.110 121.691 120.400 0.301 0.000 2.398 237 D HA 0.121 4.764 4.640 0.005 0.000 0.264 237 D C 1.240 177.651 176.300 0.185 0.000 1.263 237 D CA -0.461 53.682 54.000 0.239 0.000 1.037 237 D CB 0.435 41.329 40.800 0.157 0.000 1.101 237 D HN 0.638 nan 8.370 nan 0.000 0.551 238 R N -0.588 119.983 120.500 0.119 0.000 2.236 238 R HA -0.048 4.295 4.340 0.005 0.000 0.208 238 R C -0.129 176.207 176.300 0.060 0.000 1.036 238 R CA 0.811 56.956 56.100 0.075 0.000 1.001 238 R CB -0.335 29.993 30.300 0.046 0.000 0.896 238 R HN 0.352 nan 8.270 nan 0.000 0.464 239 D N 0.680 121.121 120.400 0.068 0.000 2.340 239 D HA 0.090 4.733 4.640 0.005 0.000 0.220 239 D C 0.889 177.224 176.300 0.058 0.000 1.039 239 D CA 0.948 54.979 54.000 0.052 0.000 0.866 239 D CB 0.588 41.418 40.800 0.049 0.000 0.913 239 D HN 0.542 nan 8.370 nan 0.000 0.523 240 G N 1.382 110.236 108.800 0.090 0.000 2.162 240 G HA2 -0.263 3.700 3.960 0.005 0.000 0.260 240 G HA3 -0.263 3.700 3.960 0.005 0.000 0.260 240 G C 0.188 175.210 174.900 0.203 0.000 0.976 240 G CA -0.360 44.794 45.100 0.090 0.000 0.655 240 G HN 0.230 nan 8.290 nan 0.000 0.533 241 N N 1.998 120.813 118.700 0.193 0.000 2.520 241 N HA 0.347 5.090 4.740 0.005 0.000 0.273 241 N C -2.319 173.321 175.510 0.215 0.000 1.155 241 N CA -0.795 52.363 53.050 0.180 0.000 0.967 241 N CB 1.230 39.774 38.487 0.095 0.000 1.092 241 N HN 0.218 nan 8.380 nan 0.000 0.457 242 P HA 0.150 nan 4.420 nan 0.000 0.271 242 P C -0.553 176.616 177.300 -0.218 0.000 1.216 242 P CA 0.012 63.013 63.100 -0.165 0.000 0.776 242 P CB 0.830 32.476 31.700 -0.091 0.000 0.881 243 L N 2.643 123.636 121.223 -0.384 0.000 2.298 243 L HA 0.427 4.770 4.340 0.005 0.000 0.284 243 L C 0.717 177.366 176.870 -0.368 0.000 1.013 243 L CA -0.206 54.446 54.840 -0.313 0.000 0.824 243 L CB 1.452 43.328 42.059 -0.306 0.000 1.221 243 L HN 0.492 nan 8.230 nan 0.000 0.418 244 S N 0.981 116.503 115.700 -0.295 0.000 2.661 244 S HA 0.537 5.010 4.470 0.005 0.000 0.285 244 S C 0.206 174.635 174.600 -0.285 0.000 1.138 244 S CA -0.735 57.302 58.200 -0.272 0.000 0.855 244 S CB 1.156 64.275 63.200 -0.135 0.000 1.136 244 S HN 0.387 nan 8.310 nan 0.000 0.484 245 F N 1.025 120.926 119.950 -0.081 0.000 2.748 245 F HA 0.082 4.610 4.527 0.002 0.000 0.299 245 F C 1.592 177.358 175.800 -0.057 0.000 1.154 245 F CA 0.231 58.187 58.000 -0.073 0.000 1.446 245 F CB -0.178 38.773 39.000 -0.081 0.000 1.112 245 F HN 0.527 nan 8.300 nan 0.000 0.584 246 D N 0.284 120.732 120.400 0.079 0.000 2.172 246 D HA -0.201 4.442 4.640 0.005 0.000 0.196 246 D C 1.203 177.517 176.300 0.023 0.000 0.999 246 D CA 1.357 55.379 54.000 0.036 0.000 0.856 246 D CB -0.285 40.518 40.800 0.004 0.000 0.934 246 D HN 0.322 nan 8.370 nan 0.000 0.453 247 N N -0.306 118.393 118.700 -0.003 0.000 2.235 247 N HA 0.158 4.901 4.740 0.005 0.000 0.231 247 N C -0.161 175.343 175.510 -0.010 0.000 1.177 247 N CA -0.057 52.988 53.050 -0.009 0.000 0.874 247 N CB 1.655 40.128 38.487 -0.023 0.000 1.097 247 N HN 0.193 nan 8.380 nan 0.000 0.518 248 I N 1.069 121.643 120.570 0.007 0.000 2.339 248 I HA 0.136 4.309 4.170 0.005 0.000 0.290 248 I C 1.158 177.325 176.117 0.082 0.000 0.994 248 I CA -0.182 61.130 61.300 0.021 0.000 1.191 248 I CB 1.695 39.660 38.000 -0.058 0.000 1.343 248 I HN -0.030 nan 8.210 nan 0.000 0.458 249 T N -0.375 114.212 114.554 0.054 0.000 3.003 249 T HA 0.176 4.529 4.350 0.005 0.000 0.261 249 T C 0.532 175.257 174.700 0.043 0.000 1.003 249 T CA -0.252 61.876 62.100 0.046 0.000 0.917 249 T CB 0.387 69.274 68.868 0.031 0.000 1.084 249 T HN 0.390 nan 8.240 nan 0.000 0.522 250 S N 0.831 116.560 115.700 0.049 0.000 2.526 250 S HA 0.595 5.068 4.470 0.005 0.000 0.293 250 S C -0.310 174.327 174.600 0.060 0.000 1.092 250 S CA -0.582 57.647 58.200 0.048 0.000 0.980 250 S CB 1.596 64.825 63.200 0.048 0.000 1.048 250 S HN 0.244 nan 8.310 nan 0.000 0.483 251 V N 6.892 126.838 119.914 0.053 0.000 2.583 251 V HA 0.117 4.240 4.120 0.005 0.000 0.302 251 V C -1.564 174.597 176.094 0.111 0.000 1.033 251 V CA -0.285 62.049 62.300 0.057 0.000 1.194 251 V CB -0.453 31.412 31.823 0.070 0.000 0.879 251 V HN 0.711 nan 8.190 nan 0.000 0.482 252 P HA 0.374 nan 4.420 nan 0.000 0.283 252 P C -0.609 176.878 177.300 0.311 0.000 1.278 252 P CA -1.025 62.191 63.100 0.193 0.000 0.834 252 P CB 0.957 32.742 31.700 0.143 0.000 1.150 253 R N -0.448 120.215 120.500 0.271 0.000 2.489 253 R HA 0.366 4.709 4.340 0.005 0.000 0.287 253 R C 1.242 177.791 176.300 0.415 0.000 1.053 253 R CA 0.308 56.562 56.100 0.256 0.000 1.036 253 R CB -0.113 30.280 30.300 0.156 0.000 0.966 253 R HN 0.666 nan 8.270 nan 0.000 0.432 254 G N 1.477 110.454 108.800 0.295 0.000 3.651 254 G HA2 0.336 4.298 3.960 0.005 0.000 0.279 254 G HA3 0.336 4.298 3.960 0.005 0.000 0.279 254 G C 0.773 175.826 174.900 0.254 0.000 1.024 254 G CA 0.220 45.529 45.100 0.349 0.000 0.813 254 G HN 0.940 nan 8.290 nan 0.000 0.518 255 G N 1.455 110.099 108.800 -0.260 0.000 2.591 255 G HA2 -0.354 3.609 3.960 0.005 0.000 0.298 255 G HA3 -0.354 3.609 3.960 0.005 0.000 0.298 255 G C 0.619 175.005 174.900 -0.856 0.000 1.195 255 G CA 0.324 44.659 45.100 -1.275 0.000 0.989 255 G HN 0.351 nan 8.290 nan 0.000 0.551 256 N N 2.432 120.465 118.700 -1.112 0.000 2.320 256 N HA 0.514 5.257 4.740 0.005 0.000 0.237 256 N C 0.891 176.135 175.510 -0.443 0.000 1.129 256 N CA 0.763 53.278 53.050 -0.892 0.000 0.854 256 N CB 0.306 38.127 38.487 -1.111 0.000 1.083 256 N HN 0.920 nan 8.380 nan 0.000 0.504 257 A N -0.445 122.355 122.820 -0.033 0.000 2.366 257 A HA 0.444 4.767 4.320 0.005 0.000 0.250 257 A C 1.606 179.260 177.584 0.115 0.000 1.099 257 A CA 0.315 52.498 52.037 0.243 0.000 0.794 257 A CB -0.054 19.023 19.000 0.127 0.000 1.056 257 A HN 0.274 nan 8.150 nan 0.000 0.499 258 G N -0.880 108.018 108.800 0.163 0.000 2.534 258 G HA2 0.392 4.355 3.960 0.005 0.000 0.217 258 G HA3 0.392 4.355 3.960 0.005 0.000 0.217 258 G C 1.260 176.168 174.900 0.014 0.000 1.128 258 G CA 1.038 46.233 45.100 0.158 0.000 0.784 258 G HN 2.210 nan 8.290 nan 0.000 0.542 259 G N -0.255 108.519 108.800 -0.043 0.000 2.583 259 G HA2 -0.092 3.871 3.960 0.005 0.000 0.292 259 G HA3 -0.092 3.871 3.960 0.005 0.000 0.292 259 G C 1.314 176.211 174.900 -0.005 0.000 1.203 259 G CA 0.513 45.588 45.100 -0.042 0.000 0.987 259 G HN 1.161 nan 8.290 nan 0.000 0.554 260 G N 1.222 110.016 108.800 -0.010 0.000 2.813 260 G HA2 0.515 4.478 3.960 0.005 0.000 0.209 260 G HA3 0.515 4.478 3.960 0.005 0.000 0.209 260 G C 1.004 175.899 174.900 -0.009 0.000 1.150 260 G CA 1.244 46.341 45.100 -0.005 0.000 0.785 260 G HN 1.491 nan 8.290 nan 0.000 0.535 261 G N -0.785 108.011 108.800 -0.007 0.000 2.621 261 G HA2 0.419 4.381 3.960 0.005 0.000 0.271 261 G HA3 0.419 4.381 3.960 0.005 0.000 0.271 261 G C 0.045 174.968 174.900 0.038 0.000 1.236 261 G CA -0.490 44.617 45.100 0.013 0.000 0.958 261 G HN 0.134 nan 8.290 nan 0.000 0.512 262 Q N -0.167 119.665 119.800 0.055 0.000 2.454 262 Q HA 0.131 4.474 4.340 0.005 0.000 0.247 262 Q C -2.031 174.064 176.000 0.159 0.000 1.028 262 Q CA -1.080 54.765 55.803 0.070 0.000 0.910 262 Q CB 0.341 29.119 28.738 0.066 0.000 1.276 262 Q HN 0.201 nan 8.270 nan 0.000 0.489 263 P HA 0.028 nan 4.420 nan 0.000 0.263 263 P C -0.475 177.093 177.300 0.447 0.000 1.175 263 P CA 0.526 63.819 63.100 0.323 0.000 0.761 263 P CB 0.391 32.300 31.700 0.349 0.000 0.794 264 G N 1.214 110.315 108.800 0.502 0.000 2.645 264 G HA2 0.577 4.539 3.960 0.005 0.000 0.292 264 G HA3 0.577 4.539 3.960 0.005 0.000 0.292 264 G C -2.440 172.347 174.900 -0.189 0.000 1.415 264 G CA -0.469 44.814 45.100 0.306 0.000 0.785 264 G HN 0.509 nan 8.290 nan 0.000 0.483 265 W N -0.164 120.429 121.300 -1.179 0.000 3.066 265 W HA 0.536 5.199 4.660 0.004 0.000 0.330 265 W C -1.543 174.497 176.519 -0.798 0.000 1.253 265 W CA -0.912 55.812 57.345 -1.034 0.000 1.187 265 W CB 2.276 30.826 29.460 -1.517 0.000 1.434 265 W HN 0.549 nan 8.180 nan 0.000 0.572 266 M N 4.027 123.231 119.600 -0.660 0.000 2.108 266 M HA 0.383 4.866 4.480 0.005 0.000 0.347 266 M C -1.217 175.129 176.300 0.077 0.000 1.326 266 M CA 0.344 55.509 55.300 -0.225 0.000 1.126 266 M CB -0.059 32.377 32.600 -0.273 0.000 1.606 266 M HN 0.162 nan 8.290 nan 0.000 0.462 267 L N 4.940 126.290 121.223 0.212 0.000 2.329 267 L HA 0.509 4.852 4.340 0.005 0.000 0.279 267 L C 0.067 177.051 176.870 0.189 0.000 1.014 267 L CA -1.063 53.926 54.840 0.249 0.000 0.814 267 L CB 1.545 43.770 42.059 0.277 0.000 1.257 267 L HN 0.576 nan 8.230 nan 0.000 0.424 268 K N 1.367 121.722 120.400 -0.074 0.000 2.382 268 K HA 0.283 4.606 4.320 0.005 0.000 0.275 268 K C -0.645 175.873 176.600 -0.136 0.000 1.009 268 K CA -0.315 55.670 56.287 -0.504 0.000 0.970 268 K CB 0.736 32.729 32.500 -0.846 0.000 0.934 268 K HN 0.541 nan 8.250 nan 0.000 0.479 269 C N 1.554 120.770 119.300 -0.139 0.000 2.710 269 C HA 0.319 4.781 4.460 0.005 0.000 0.367 269 C C 0.137 175.201 174.990 0.124 0.000 1.315 269 C CA -1.040 58.001 59.018 0.039 0.000 1.764 269 C CB 1.163 28.885 27.740 -0.030 0.000 2.182 269 C HN 0.801 nan 8.230 nan 0.000 0.491 270 K N 0.385 120.852 120.400 0.112 0.000 2.530 270 K HA 0.304 4.627 4.320 0.005 0.000 0.280 270 K C 1.061 177.693 176.600 0.053 0.000 1.004 270 K CA 1.562 57.907 56.287 0.097 0.000 1.071 270 K CB -0.302 32.232 32.500 0.056 0.000 0.876 270 K HN 1.190 nan 8.250 nan 0.000 0.487 271 G N 4.614 113.409 108.800 -0.008 0.000 2.157 271 G HA2 -0.207 3.756 3.960 0.005 0.000 0.248 271 G HA3 -0.207 3.756 3.960 0.005 0.000 0.248 271 G C 0.624 175.464 174.900 -0.099 0.000 0.979 271 G CA 0.406 45.458 45.100 -0.080 0.000 0.650 271 G HN 0.933 nan 8.290 nan 0.000 0.529 272 W N 0.789 122.023 121.300 -0.110 0.000 2.364 272 W HA -0.004 4.659 4.660 0.005 0.000 0.281 272 W C 1.156 177.662 176.519 -0.021 0.000 1.219 272 W CA 1.379 58.637 57.345 -0.145 0.000 1.220 272 W CB -0.607 28.632 29.460 -0.369 0.000 1.127 272 W HN 0.424 nan 8.180 nan 0.000 0.556 273 E N 0.659 120.346 120.200 -0.855 0.000 2.150 273 E HA -0.106 4.247 4.350 0.005 0.000 0.193 273 E C 2.117 178.558 176.600 -0.264 0.000 0.985 273 E CA 2.357 58.302 56.400 -0.758 0.000 0.814 273 E CB -0.390 28.759 29.700 -0.918 0.000 0.752 273 E HN 0.113 nan 8.360 nan 0.000 0.466 274 T N -0.552 113.887 114.554 -0.191 0.000 3.023 274 T HA 0.014 4.367 4.350 0.005 0.000 0.249 274 T C -0.081 174.614 174.700 -0.008 0.000 1.050 274 T CA 0.257 62.307 62.100 -0.084 0.000 1.088 274 T CB 0.268 69.083 68.868 -0.089 0.000 0.946 274 T HN -0.020 nan 8.240 nan 0.000 0.480 275 D N 0.781 121.195 120.400 0.024 0.000 2.453 275 D HA 0.551 5.194 4.640 0.005 0.000 0.238 275 D C 0.869 177.267 176.300 0.163 0.000 1.088 275 D CA -0.478 53.567 54.000 0.075 0.000 0.854 275 D CB 1.357 42.193 40.800 0.060 0.000 1.076 275 D HN 0.064 nan 8.370 nan 0.000 0.533 276 A N 3.580 126.495 122.820 0.159 0.000 2.076 276 A HA -0.130 4.193 4.320 0.005 0.000 0.220 276 A C 1.123 178.872 177.584 0.275 0.000 1.160 276 A CA 1.175 53.338 52.037 0.210 0.000 0.653 276 A CB 0.064 19.132 19.000 0.112 0.000 0.801 276 A HN 0.523 nan 8.150 nan 0.000 0.455 277 D N -1.151 119.387 120.400 0.230 0.000 2.440 277 D HA 0.137 4.780 4.640 0.005 0.000 0.216 277 D C 0.133 176.594 176.300 0.269 0.000 1.150 277 D CA 0.166 54.298 54.000 0.220 0.000 0.832 277 D CB 0.275 41.138 40.800 0.105 0.000 0.992 277 D HN 0.173 nan 8.370 nan 0.000 0.502 278 S N 0.712 116.581 115.700 0.281 0.000 4.139 278 S HA 0.195 4.668 4.470 0.005 0.000 0.215 278 S C -0.935 173.620 174.600 -0.074 0.000 1.390 278 S CA -0.221 58.025 58.200 0.078 0.000 0.885 278 S CB -0.660 62.560 63.200 0.033 0.000 1.560 278 S HN 0.025 nan 8.310 nan 0.000 0.449 279 Y N 0.027 120.333 120.300 0.011 0.000 2.588 279 Y HA 0.549 5.102 4.550 0.005 0.000 0.343 279 Y C -0.126 175.765 175.900 -0.016 0.000 1.065 279 Y CA -1.203 56.910 58.100 0.020 0.000 1.038 279 Y CB 1.659 40.135 38.460 0.026 0.000 1.297 279 Y HN 0.191 nan 8.280 nan 0.000 0.467 280 V N -1.317 118.705 119.914 0.180 0.000 2.960 280 V HA 0.584 4.707 4.120 0.005 0.000 0.315 280 V C -1.649 174.572 176.094 0.212 0.000 1.087 280 V CA -1.186 61.197 62.300 0.139 0.000 0.982 280 V CB 2.049 33.901 31.823 0.048 0.000 1.039 280 V HN 0.703 nan 8.190 nan 0.000 0.437 281 Y N 2.946 123.312 120.300 0.110 0.000 2.326 281 Y HA 0.677 5.229 4.550 0.004 0.000 0.337 281 Y C -0.874 175.155 175.900 0.215 0.000 1.023 281 Y CA -0.905 57.265 58.100 0.116 0.000 1.143 281 Y CB 1.511 39.988 38.460 0.028 0.000 1.183 281 Y HN 0.763 nan 8.280 nan 0.000 0.485 282 F N 4.638 124.395 119.950 -0.323 0.000 2.518 282 F HA 0.469 4.998 4.527 0.004 0.000 0.323 282 F C -0.685 175.137 175.800 0.037 0.000 1.129 282 F CA -0.456 57.543 58.000 -0.002 0.000 0.920 282 F CB 1.331 40.434 39.000 0.173 0.000 1.160 282 F HN 0.359 nan 8.300 nan 0.000 0.440 283 T N 7.285 121.704 114.554 -0.224 0.000 2.795 283 T HA 0.496 4.849 4.350 0.005 0.000 0.282 283 T C -0.003 174.679 174.700 -0.030 0.000 0.980 283 T CA -0.336 61.775 62.100 0.019 0.000 1.012 283 T CB 0.923 69.811 68.868 0.032 0.000 0.936 283 T HN 0.397 nan 8.240 nan 0.000 0.457 284 I N 3.279 123.992 120.570 0.238 0.000 2.377 284 I HA 0.398 4.570 4.170 0.005 0.000 0.282 284 I C 0.712 176.939 176.117 0.184 0.000 1.091 284 I CA -0.636 60.800 61.300 0.228 0.000 1.207 284 I CB 0.350 38.490 38.000 0.233 0.000 1.429 284 I HN 0.631 nan 8.210 nan 0.000 0.491 285 A N 3.826 126.723 122.820 0.127 0.000 2.340 285 A HA 0.631 4.954 4.320 0.005 0.000 0.268 285 A C 1.401 179.061 177.584 0.126 0.000 1.100 285 A CA 0.126 52.224 52.037 0.102 0.000 0.803 285 A CB 0.875 19.912 19.000 0.060 0.000 1.043 285 A HN 0.794 nan 8.150 nan 0.000 0.488 286 A N 1.724 124.597 122.820 0.088 0.000 1.978 286 A HA -0.169 4.154 4.320 0.005 0.000 0.220 286 A C 1.639 179.290 177.584 0.111 0.000 1.170 286 A CA 1.863 53.955 52.037 0.091 0.000 0.636 286 A CB -0.625 18.396 19.000 0.035 0.000 0.810 286 A HN 1.000 nan 8.150 nan 0.000 0.448 287 N N -0.884 117.872 118.700 0.093 0.000 2.461 287 N HA 0.029 4.771 4.740 0.005 0.000 0.188 287 N C 0.734 176.316 175.510 0.120 0.000 1.134 287 N CA 0.515 53.622 53.050 0.094 0.000 0.878 287 N CB -0.083 38.441 38.487 0.061 0.000 0.972 287 N HN 0.516 nan 8.380 nan 0.000 0.456 288 M N -1.458 118.236 119.600 0.157 0.000 2.502 288 M HA 0.146 4.629 4.480 0.005 0.000 0.351 288 M C 0.828 177.250 176.300 0.204 0.000 1.118 288 M CA -0.469 54.919 55.300 0.147 0.000 0.952 288 M CB 0.256 32.915 32.600 0.099 0.000 1.424 288 M HN 0.170 nan 8.290 nan 0.000 0.529 289 W N 3.403 124.741 121.300 0.063 0.000 2.355 289 W HA -0.081 4.583 4.660 0.006 0.000 0.309 289 W C -1.277 175.295 176.519 0.088 0.000 1.206 289 W CA 1.977 59.369 57.345 0.078 0.000 1.284 289 W CB -1.054 28.452 29.460 0.077 0.000 1.145 289 W HN 0.123 nan 8.180 nan 0.000 0.502 290 P HA -0.222 nan 4.420 nan 0.000 0.215 290 P C 1.271 178.520 177.300 -0.086 0.000 1.153 290 P CA 2.361 65.429 63.100 -0.054 0.000 0.853 290 P CB -0.204 31.530 31.700 0.057 0.000 0.788 291 Q N -0.832 118.961 119.800 -0.011 0.000 2.084 291 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 291 Q C 2.176 178.087 176.000 -0.148 0.000 0.978 291 Q CA 1.305 57.140 55.803 0.053 0.000 0.844 291 Q CB -0.934 27.886 28.738 0.138 0.000 0.898 291 Q HN 0.247 nan 8.270 nan 0.000 0.426 292 I N -0.319 120.115 120.570 -0.228 0.000 2.179 292 I HA -0.353 3.820 4.170 0.005 0.000 0.242 292 I C 2.049 177.894 176.117 -0.454 0.000 1.088 292 I CA 0.843 61.948 61.300 -0.325 0.000 1.357 292 I CB -0.277 37.576 38.000 -0.245 0.000 1.051 292 I HN 0.315 nan 8.210 nan 0.000 0.409 293 C N 0.510 119.455 119.300 -0.591 0.000 2.413 293 C HA -0.200 4.263 4.460 0.005 0.000 0.277 293 C C 2.433 177.262 174.990 -0.268 0.000 1.265 293 C CA 0.931 59.671 59.018 -0.464 0.000 1.752 293 C CB -1.101 26.365 27.740 -0.457 0.000 1.998 293 C HN 0.529 nan 8.230 nan 0.000 0.489 294 D N 0.031 120.320 120.400 -0.184 0.000 2.097 294 D HA -0.137 4.506 4.640 0.005 0.000 0.197 294 D C 2.052 178.298 176.300 -0.091 0.000 0.984 294 D CA 1.030 55.006 54.000 -0.040 0.000 0.826 294 D CB -0.570 40.327 40.800 0.162 0.000 0.973 294 D HN 0.478 nan 8.370 nan 0.000 0.460 295 M N 0.616 119.951 119.600 -0.442 0.000 2.108 295 M HA -0.143 4.340 4.480 0.005 0.000 0.261 295 M C 1.712 177.842 176.300 -0.283 0.000 1.066 295 M CA 1.557 56.436 55.300 -0.702 0.000 1.107 295 M CB -0.020 31.762 32.600 -1.363 0.000 1.356 295 M HN 0.108 nan 8.290 nan 0.000 0.406 296 I N -3.447 116.963 120.570 -0.266 0.000 3.875 296 I HA 0.147 4.320 4.170 0.005 0.000 0.329 296 I C -0.727 175.335 176.117 -0.090 0.000 1.295 296 I CA -0.187 61.015 61.300 -0.163 0.000 1.129 296 I CB -0.316 37.574 38.000 -0.183 0.000 1.008 296 I HN 0.126 nan 8.210 nan 0.000 0.413 297 D N 2.890 123.235 120.400 -0.092 0.000 2.737 297 D HA -0.141 4.502 4.640 0.005 0.000 0.238 297 D C -0.139 176.041 176.300 -0.201 0.000 1.157 297 D CA 0.764 54.709 54.000 -0.093 0.000 0.694 297 D CB -0.603 40.181 40.800 -0.027 0.000 1.021 297 D HN 0.495 nan 8.370 nan 0.000 0.420 298 K N 0.081 120.298 120.400 -0.305 0.000 2.961 298 K HA 0.164 4.487 4.320 0.005 0.000 0.187 298 K C -1.637 174.757 176.600 -0.342 0.000 1.110 298 K CA -1.341 54.627 56.287 -0.532 0.000 0.968 298 K CB 1.603 33.522 32.500 -0.970 0.000 1.287 298 K HN 0.106 nan 8.250 nan 0.000 0.578 299 P HA -0.225 nan 4.420 nan 0.000 0.216 299 P C 1.079 178.340 177.300 -0.064 0.000 1.150 299 P CA 1.290 64.326 63.100 -0.108 0.000 0.837 299 P CB 0.294 31.949 31.700 -0.075 0.000 0.786 300 E N -1.012 119.120 120.200 -0.114 0.000 2.265 300 E HA -0.190 4.163 4.350 0.005 0.000 0.196 300 E C 1.405 178.082 176.600 0.129 0.000 0.996 300 E CA 0.993 57.375 56.400 -0.030 0.000 0.832 300 E CB -1.079 28.569 29.700 -0.086 0.000 0.756 300 E HN 0.296 nan 8.360 nan 0.000 0.491 301 W N 1.826 123.044 121.300 -0.136 0.000 2.770 301 W HA 0.219 4.883 4.660 0.006 0.000 0.256 301 W C 1.952 178.622 176.519 0.251 0.000 1.291 301 W CA -0.319 56.988 57.345 -0.063 0.000 1.396 301 W CB -0.160 29.218 29.460 -0.135 0.000 1.114 301 W HN 0.087 nan 8.180 nan 0.000 0.637 302 K N 0.056 120.645 120.400 0.315 0.000 2.032 302 K HA -0.146 4.177 4.320 0.005 0.000 0.209 302 K C 0.690 177.472 176.600 0.304 0.000 1.048 302 K CA 1.587 58.045 56.287 0.285 0.000 0.927 302 K CB -0.172 32.400 32.500 0.121 0.000 0.712 302 K HN -0.004 nan 8.250 nan 0.000 0.441 303 D N 0.349 120.877 120.400 0.213 0.000 2.395 303 D HA -0.005 4.638 4.640 0.005 0.000 0.213 303 D C -0.353 176.033 176.300 0.144 0.000 1.110 303 D CA 0.178 54.270 54.000 0.154 0.000 0.835 303 D CB 0.241 41.104 40.800 0.104 0.000 0.965 303 D HN 0.071 nan 8.370 nan 0.000 0.505 304 D N 1.719 122.236 120.400 0.195 0.000 2.313 304 D HA 0.082 4.724 4.640 0.005 0.000 0.239 304 D C -1.453 174.919 176.300 0.120 0.000 1.142 304 D CA -2.115 51.990 54.000 0.175 0.000 0.847 304 D CB 2.108 43.067 40.800 0.265 0.000 1.082 304 D HN -0.099 nan 8.370 nan 0.000 0.480 305 P HA -0.103 nan 4.420 nan 0.000 0.225 305 P C 0.929 178.151 177.300 -0.129 0.000 1.148 305 P CA 0.571 63.648 63.100 -0.039 0.000 0.779 305 P CB 0.169 31.847 31.700 -0.036 0.000 0.780 306 A N -1.748 120.996 122.820 -0.126 0.000 2.121 306 A HA -0.135 4.188 4.320 0.005 0.000 0.218 306 A C 1.515 178.711 177.584 -0.647 0.000 1.154 306 A CA 1.175 53.011 52.037 -0.335 0.000 0.679 306 A CB -1.156 17.668 19.000 -0.293 0.000 0.795 306 A HN 0.197 nan 8.150 nan 0.000 0.458 307 Y N -1.181 118.890 120.300 -0.382 0.000 2.452 307 Y HA 0.071 4.624 4.550 0.006 0.000 0.262 307 Y C 1.709 177.043 175.900 -0.943 0.000 1.089 307 Y CA 0.286 58.015 58.100 -0.617 0.000 1.262 307 Y CB 0.246 38.465 38.460 -0.402 0.000 1.236 307 Y HN 0.498 nan 8.280 nan 0.000 0.512 308 N N 0.216 118.669 118.700 -0.413 0.000 2.280 308 N HA 0.029 4.772 4.740 0.005 0.000 0.192 308 N C -0.008 175.321 175.510 -0.303 0.000 1.109 308 N CA 0.567 53.362 53.050 -0.426 0.000 0.855 308 N CB -0.367 38.172 38.487 0.087 0.000 0.974 308 N HN 0.159 nan 8.380 nan 0.000 0.482 309 T N -4.476 109.888 114.554 -0.317 0.000 2.924 309 T HA 0.354 4.707 4.350 0.005 0.000 0.291 309 T C 0.502 175.061 174.700 -0.236 0.000 1.045 309 T CA -0.960 61.025 62.100 -0.191 0.000 1.015 309 T CB 0.950 69.751 68.868 -0.111 0.000 1.103 309 T HN -0.047 nan 8.240 nan 0.000 0.496 310 F N 1.590 121.411 119.950 -0.216 0.000 2.161 310 F HA -0.049 4.481 4.527 0.004 0.000 0.300 310 F C 1.954 177.632 175.800 -0.203 0.000 1.089 310 F CA 1.760 59.642 58.000 -0.198 0.000 1.282 310 F CB -0.375 38.556 39.000 -0.115 0.000 1.010 310 F HN 0.700 nan 8.300 nan 0.000 0.485 311 E N 0.147 120.176 120.200 -0.285 0.000 2.107 311 E HA -0.009 4.344 4.350 0.005 0.000 0.191 311 E C 2.498 178.860 176.600 -0.396 0.000 0.982 311 E CA 1.138 57.329 56.400 -0.348 0.000 0.809 311 E CB -0.978 28.656 29.700 -0.110 0.000 0.756 311 E HN 0.495 nan 8.360 nan 0.000 0.459 312 G N 0.460 109.043 108.800 -0.361 0.000 2.443 312 G HA2 -0.249 3.713 3.960 0.005 0.000 0.219 312 G HA3 -0.249 3.713 3.960 0.005 0.000 0.219 312 G C 1.457 176.042 174.900 -0.526 0.000 1.131 312 G CA 0.276 45.139 45.100 -0.395 0.000 0.775 312 G HN 0.099 nan 8.290 nan 0.000 0.547 313 R N -0.187 119.953 120.500 -0.600 0.000 2.275 313 R HA 0.140 4.483 4.340 0.005 0.000 0.199 313 R C 2.403 178.356 176.300 -0.578 0.000 0.989 313 R CA 0.080 55.793 56.100 -0.644 0.000 1.016 313 R CB -0.051 29.859 30.300 -0.649 0.000 0.918 313 R HN 0.271 nan 8.270 nan 0.000 0.473 314 V N 2.516 122.066 119.914 -0.605 0.000 2.324 314 V HA -0.273 3.850 4.120 0.005 0.000 0.250 314 V C 1.845 177.724 176.094 -0.359 0.000 1.060 314 V CA 2.295 64.285 62.300 -0.518 0.000 1.042 314 V CB -0.516 31.015 31.823 -0.487 0.000 0.650 314 V HN 0.470 nan 8.190 nan 0.000 0.450 315 D N 0.666 120.863 120.400 -0.339 0.000 2.363 315 D HA -0.138 4.505 4.640 0.005 0.000 0.226 315 D C 1.262 177.396 176.300 -0.278 0.000 1.020 315 D CA 0.920 54.760 54.000 -0.266 0.000 0.892 315 D CB -0.264 40.396 40.800 -0.232 0.000 0.900 315 D HN 0.728 nan 8.370 nan 0.000 0.531 316 K N -1.202 118.986 120.400 -0.353 0.000 2.614 316 K HA 0.126 4.448 4.320 0.005 0.000 0.190 316 K C 1.097 177.480 176.600 -0.361 0.000 1.255 316 K CA -0.468 55.613 56.287 -0.343 0.000 1.099 316 K CB -0.429 31.813 32.500 -0.430 0.000 1.023 316 K HN -0.042 nan 8.250 nan 0.000 0.576 317 L N 1.365 122.353 121.223 -0.390 0.000 2.042 317 L HA -0.020 4.323 4.340 0.005 0.000 0.210 317 L C 1.944 178.598 176.870 -0.361 0.000 1.076 317 L CA 1.802 56.396 54.840 -0.410 0.000 0.749 317 L CB -0.296 41.563 42.059 -0.334 0.000 0.893 317 L HN 0.289 nan 8.230 nan 0.000 0.432 318 M N -1.038 118.326 119.600 -0.392 0.000 2.159 318 M HA -0.163 4.320 4.480 0.005 0.000 0.263 318 M C 1.867 178.058 176.300 -0.181 0.000 1.063 318 M CA 1.261 56.295 55.300 -0.443 0.000 1.110 318 M CB -1.483 30.434 32.600 -1.138 0.000 1.374 318 M HN 0.229 nan 8.290 nan 0.000 0.411 319 D N 0.546 120.867 120.400 -0.132 0.000 2.144 319 D HA -0.043 4.600 4.640 0.005 0.000 0.200 319 D C 2.198 178.537 176.300 0.065 0.000 0.978 319 D CA 1.016 55.016 54.000 -0.002 0.000 0.833 319 D CB -0.180 40.611 40.800 -0.014 0.000 0.961 319 D HN 0.351 nan 8.370 nan 0.000 0.470 320 I N 0.036 120.587 120.570 -0.032 0.000 2.179 320 I HA -0.264 3.908 4.170 0.005 0.000 0.242 320 I C 2.034 178.201 176.117 0.085 0.000 1.088 320 I CA 0.754 62.090 61.300 0.060 0.000 1.357 320 I CB -0.194 37.740 38.000 -0.109 0.000 1.051 320 I HN -0.108 nan 8.210 nan 0.000 0.409 321 F N 0.749 120.699 119.950 0.001 0.000 2.126 321 F HA -0.262 4.267 4.527 0.004 0.000 0.299 321 F C 3.009 178.771 175.800 -0.063 0.000 1.096 321 F CA 1.760 59.730 58.000 -0.050 0.000 1.255 321 F CB -1.057 37.847 39.000 -0.161 0.000 0.997 321 F HN 0.090 nan 8.300 nan 0.000 0.479 322 S N -0.312 115.486 115.700 0.163 0.000 2.382 322 S HA -0.256 4.217 4.470 0.005 0.000 0.228 322 S C 2.105 176.761 174.600 0.093 0.000 1.027 322 S CA 1.128 59.394 58.200 0.111 0.000 0.991 322 S CB -0.868 62.407 63.200 0.125 0.000 0.823 322 S HN 0.310 nan 8.310 nan 0.000 0.469 323 F N 1.882 121.844 119.950 0.020 0.000 2.163 323 F HA 0.200 4.730 4.527 0.004 0.000 0.297 323 F C 1.837 177.560 175.800 -0.129 0.000 1.094 323 F CA 1.036 59.035 58.000 -0.001 0.000 1.290 323 F CB -0.374 38.699 39.000 0.121 0.000 1.017 323 F HN 0.205 nan 8.300 nan 0.000 0.483 324 I N 0.333 120.750 120.570 -0.256 0.000 2.208 324 I HA -0.315 3.858 4.170 0.005 0.000 0.245 324 I C 2.468 178.003 176.117 -0.970 0.000 1.097 324 I CA 1.895 62.821 61.300 -0.624 0.000 1.363 324 I CB -0.685 36.990 38.000 -0.542 0.000 1.051 324 I HN 0.242 nan 8.210 nan 0.000 0.413 325 E N 0.601 120.420 120.200 -0.634 0.000 2.130 325 E HA -0.271 4.082 4.350 0.005 0.000 0.196 325 E C 2.076 178.399 176.600 -0.462 0.000 0.998 325 E CA 1.865 57.936 56.400 -0.547 0.000 0.806 325 E CB -0.007 29.579 29.700 -0.189 0.000 0.738 325 E HN 0.328 nan 8.360 nan 0.000 0.459 326 T N 0.495 114.807 114.554 -0.405 0.000 2.721 326 T HA -0.152 4.200 4.350 0.005 0.000 0.268 326 T C 1.469 175.992 174.700 -0.294 0.000 1.038 326 T CA 1.389 63.302 62.100 -0.313 0.000 1.145 326 T CB -0.038 68.603 68.868 -0.378 0.000 0.858 326 T HN 0.083 nan 8.240 nan 0.000 0.459 327 K N 0.396 120.527 120.400 -0.449 0.000 2.504 327 K HA 0.066 4.389 4.320 0.005 0.000 0.195 327 K C 0.951 177.685 176.600 0.223 0.000 1.036 327 K CA 0.554 56.749 56.287 -0.154 0.000 0.984 327 K CB -0.123 32.290 32.500 -0.144 0.000 0.788 327 K HN 0.438 nan 8.250 nan 0.000 0.488 328 F N -0.075 119.885 119.950 0.017 0.000 2.695 328 F HA 0.309 4.839 4.527 0.005 0.000 0.303 328 F C 1.936 177.756 175.800 0.033 0.000 1.091 328 F CA -1.167 56.866 58.000 0.056 0.000 1.300 328 F CB -0.914 38.095 39.000 0.016 0.000 1.071 328 F HN -0.128 nan 8.300 nan 0.000 0.578 329 A N 0.056 122.978 122.820 0.170 0.000 1.948 329 A HA -0.191 4.132 4.320 0.005 0.000 0.220 329 A C 1.564 179.219 177.584 0.118 0.000 1.177 329 A CA 2.204 54.324 52.037 0.137 0.000 0.636 329 A CB -0.487 18.567 19.000 0.090 0.000 0.815 329 A HN 0.225 nan 8.150 nan 0.000 0.449 330 D N -0.806 119.650 120.400 0.093 0.000 2.402 330 D HA 0.182 4.825 4.640 0.005 0.000 0.216 330 D C -0.262 176.063 176.300 0.042 0.000 1.128 330 D CA 0.241 54.272 54.000 0.052 0.000 0.833 330 D CB 0.388 41.200 40.800 0.021 0.000 0.971 330 D HN 0.456 nan 8.370 nan 0.000 0.503 331 K N 1.384 121.828 120.400 0.072 0.000 2.378 331 K HA 0.231 4.553 4.320 0.005 0.000 0.252 331 K C -0.523 176.099 176.600 0.038 0.000 0.931 331 K CA -0.886 55.428 56.287 0.046 0.000 0.794 331 K CB 2.228 34.758 32.500 0.051 0.000 1.181 331 K HN -0.111 nan 8.250 nan 0.000 0.425 332 D N 1.115 121.531 120.400 0.028 0.000 2.384 332 D HA -0.041 4.601 4.640 0.005 0.000 0.244 332 D C 0.953 177.210 176.300 -0.071 0.000 1.251 332 D CA -0.358 53.643 54.000 0.002 0.000 0.961 332 D CB 0.740 41.573 40.800 0.054 0.000 1.116 332 D HN 0.529 nan 8.370 nan 0.000 0.484 333 K N -0.192 120.086 120.400 -0.202 0.000 2.209 333 K HA -0.155 4.168 4.320 0.005 0.000 0.204 333 K C 1.695 178.091 176.600 -0.341 0.000 1.048 333 K CA 1.097 57.191 56.287 -0.322 0.000 0.940 333 K CB -0.522 31.718 32.500 -0.433 0.000 0.729 333 K HN 0.464 nan 8.250 nan 0.000 0.451 334 F N 2.232 122.195 119.950 0.022 0.000 2.187 334 F HA 0.020 4.550 4.527 0.005 0.000 0.295 334 F C 2.334 178.154 175.800 0.032 0.000 1.091 334 F CA 0.868 58.885 58.000 0.028 0.000 1.308 334 F CB -0.130 38.886 39.000 0.027 0.000 1.030 334 F HN 0.020 nan 8.300 nan 0.000 0.487 335 E N 0.334 120.637 120.200 0.172 0.000 2.077 335 E HA -0.166 4.187 4.350 0.005 0.000 0.193 335 E C 2.326 179.002 176.600 0.126 0.000 0.989 335 E CA 1.469 57.940 56.400 0.118 0.000 0.800 335 E CB -0.346 29.393 29.700 0.064 0.000 0.746 335 E HN 0.195 nan 8.360 nan 0.000 0.452 336 V N 1.095 121.026 119.914 0.027 0.000 2.358 336 V HA -0.230 3.893 4.120 0.005 0.000 0.246 336 V C 2.302 178.407 176.094 0.018 0.000 1.047 336 V CA 2.043 64.303 62.300 -0.068 0.000 1.035 336 V CB -0.666 30.830 31.823 -0.544 0.000 0.658 336 V HN 0.322 nan 8.190 nan 0.000 0.452 337 T N -0.496 114.074 114.554 0.028 0.000 2.720 337 T HA -0.183 4.170 4.350 0.005 0.000 0.268 337 T C 1.914 176.699 174.700 0.143 0.000 1.037 337 T CA 1.477 63.627 62.100 0.083 0.000 1.144 337 T CB -0.220 68.708 68.868 0.100 0.000 0.864 337 T HN 0.431 nan 8.240 nan 0.000 0.444 338 E N -0.136 120.170 120.200 0.177 0.000 2.072 338 E HA -0.079 4.274 4.350 0.005 0.000 0.190 338 E C 1.841 178.604 176.600 0.272 0.000 0.982 338 E CA 0.663 57.175 56.400 0.187 0.000 0.803 338 E CB -0.362 29.434 29.700 0.161 0.000 0.755 338 E HN 0.580 nan 8.360 nan 0.000 0.453 339 W N 1.955 123.308 121.300 0.089 0.000 2.335 339 W HA -0.124 4.539 4.660 0.005 0.000 0.311 339 W C 2.340 179.011 176.519 0.254 0.000 1.213 339 W CA 2.079 59.514 57.345 0.150 0.000 1.274 339 W CB -0.823 28.708 29.460 0.118 0.000 1.148 339 W HN 0.037 nan 8.180 nan 0.000 0.498 340 A N 0.459 123.404 122.820 0.209 0.000 1.933 340 A HA 0.007 4.330 4.320 0.005 0.000 0.218 340 A C 2.169 179.853 177.584 0.167 0.000 1.175 340 A CA 2.659 54.768 52.037 0.121 0.000 0.628 340 A CB -1.397 17.673 19.000 0.117 0.000 0.814 340 A HN 0.362 nan 8.150 nan 0.000 0.444 341 A N -0.609 122.303 122.820 0.153 0.000 1.933 341 A HA -0.229 4.094 4.320 0.005 0.000 0.218 341 A C 2.062 179.708 177.584 0.103 0.000 1.175 341 A CA 1.612 53.716 52.037 0.112 0.000 0.628 341 A CB -0.583 18.476 19.000 0.099 0.000 0.814 341 A HN 0.662 nan 8.150 nan 0.000 0.444 342 Q N -1.737 118.142 119.800 0.131 0.000 2.197 342 Q HA -0.220 4.123 4.340 0.005 0.000 0.207 342 Q C 1.298 177.217 176.000 -0.135 0.000 0.984 342 Q CA 1.882 57.691 55.803 0.010 0.000 0.869 342 Q CB -0.295 28.455 28.738 0.021 0.000 0.906 342 Q HN 0.906 nan 8.270 nan 0.000 0.426 343 Y N -1.223 119.090 120.300 0.022 0.000 2.466 343 Y HA 0.174 4.728 4.550 0.005 0.000 0.272 343 Y C 1.518 177.412 175.900 -0.009 0.000 1.169 343 Y CA 0.367 58.465 58.100 -0.003 0.000 1.285 343 Y CB 0.683 39.119 38.460 -0.041 0.000 1.078 343 Y HN 0.204 nan 8.280 nan 0.000 0.523 344 G N 1.036 109.898 108.800 0.104 0.000 2.148 344 G HA2 -0.311 3.652 3.960 0.005 0.000 0.254 344 G HA3 -0.311 3.652 3.960 0.005 0.000 0.254 344 G C 0.066 174.988 174.900 0.037 0.000 0.981 344 G CA 0.015 45.150 45.100 0.058 0.000 0.670 344 G HN 0.330 nan 8.290 nan 0.000 0.528 345 I N 1.847 122.433 120.570 0.027 0.000 2.396 345 I HA 0.230 4.403 4.170 0.005 0.000 0.289 345 I C -1.772 174.283 176.117 -0.103 0.000 1.056 345 I CA -2.118 59.130 61.300 -0.086 0.000 1.365 345 I CB 1.063 38.941 38.000 -0.203 0.000 1.407 345 I HN -0.139 nan 8.210 nan 0.000 0.509 346 P HA 0.003 nan 4.420 nan 0.000 0.261 346 P C -0.792 176.467 177.300 -0.069 0.000 1.203 346 P CA 0.030 63.103 63.100 -0.045 0.000 0.767 346 P CB 0.259 31.952 31.700 -0.011 0.000 0.785 347 C N 3.748 123.049 119.300 0.001 0.000 3.146 347 C HA 0.784 5.247 4.460 0.005 0.000 0.405 347 C C -0.509 174.532 174.990 0.084 0.000 1.012 347 C CA 0.156 59.203 59.018 0.048 0.000 1.217 347 C CB 0.870 28.621 27.740 0.018 0.000 1.599 347 C HN 0.720 nan 8.230 nan 0.000 0.567 348 G N 4.996 113.866 108.800 0.117 0.000 2.677 348 G HA2 0.813 4.775 3.960 0.005 0.000 0.291 348 G HA3 0.813 4.775 3.960 0.005 0.000 0.291 348 G C -3.468 171.478 174.900 0.076 0.000 1.435 348 G CA -0.738 44.416 45.100 0.089 0.000 0.826 348 G HN 0.612 nan 8.290 nan 0.000 0.491 349 P HA 0.341 nan 4.420 nan 0.000 0.276 349 P C -0.080 177.224 177.300 0.007 0.000 1.244 349 P CA -0.375 62.696 63.100 -0.047 0.000 0.801 349 P CB 1.768 33.338 31.700 -0.216 0.000 1.006 350 V N 4.070 123.994 119.914 0.016 0.000 2.381 350 V HA 0.039 4.162 4.120 0.005 0.000 0.257 350 V C 0.980 177.082 176.094 0.013 0.000 1.057 350 V CA 0.217 62.533 62.300 0.027 0.000 1.013 350 V CB -0.601 31.256 31.823 0.056 0.000 1.069 350 V HN 0.473 nan 8.190 nan 0.000 0.484 351 M N 4.578 124.195 119.600 0.028 0.000 2.188 351 M HA 0.212 4.694 4.480 0.005 0.000 0.354 351 M C 0.699 177.021 176.300 0.038 0.000 1.342 351 M CA 0.413 55.748 55.300 0.058 0.000 1.117 351 M CB 1.057 33.699 32.600 0.069 0.000 1.670 351 M HN 0.757 nan 8.290 nan 0.000 0.466 352 S N 3.599 119.330 115.700 0.052 0.000 2.603 352 S HA 0.245 4.718 4.470 0.005 0.000 0.268 352 S C 1.268 175.869 174.600 0.003 0.000 1.317 352 S CA -0.672 57.547 58.200 0.031 0.000 1.012 352 S CB 0.949 64.177 63.200 0.048 0.000 0.926 352 S HN 0.635 nan 8.310 nan 0.000 0.539 353 M N 1.451 121.041 119.600 -0.017 0.000 2.213 353 M HA -0.054 4.429 4.480 0.005 0.000 0.263 353 M C 2.034 178.279 176.300 -0.093 0.000 1.062 353 M CA 1.685 56.956 55.300 -0.047 0.000 1.105 353 M CB -1.682 30.893 32.600 -0.042 0.000 1.385 353 M HN 0.929 nan 8.290 nan 0.000 0.417 354 K N 0.697 121.053 120.400 -0.073 0.000 2.002 354 K HA -0.174 4.149 4.320 0.005 0.000 0.209 354 K C 1.817 178.316 176.600 -0.168 0.000 1.048 354 K CA 1.595 57.806 56.287 -0.128 0.000 0.930 354 K CB 0.014 32.506 32.500 -0.012 0.000 0.714 354 K HN 0.347 nan 8.250 nan 0.000 0.438 355 E N 0.287 120.468 120.200 -0.032 0.000 2.085 355 E HA -0.211 4.142 4.350 0.005 0.000 0.194 355 E C 1.948 178.529 176.600 -0.032 0.000 0.994 355 E CA 1.075 57.486 56.400 0.019 0.000 0.801 355 E CB -0.003 29.770 29.700 0.123 0.000 0.743 355 E HN 0.162 nan 8.360 nan 0.000 0.453 356 L N 0.364 121.554 121.223 -0.056 0.000 2.093 356 L HA -0.065 4.278 4.340 0.005 0.000 0.208 356 L C 2.296 179.100 176.870 -0.111 0.000 1.085 356 L CA 1.639 56.444 54.840 -0.059 0.000 0.755 356 L CB -1.202 40.827 42.059 -0.050 0.000 0.904 356 L HN 0.064 nan 8.230 nan 0.000 0.435 357 A N -1.448 121.234 122.820 -0.230 0.000 2.019 357 A HA -0.184 4.139 4.320 0.005 0.000 0.219 357 A C 1.519 178.977 177.584 -0.209 0.000 1.164 357 A CA 1.462 53.319 52.037 -0.300 0.000 0.644 357 A CB -0.566 18.140 19.000 -0.489 0.000 0.805 357 A HN 0.583 nan 8.150 nan 0.000 0.449 358 H N -1.225 117.842 119.070 -0.005 0.000 2.674 358 H HA 0.188 4.747 4.556 0.005 0.000 0.274 358 H C -0.698 174.617 175.328 -0.020 0.000 1.121 358 H CA -0.778 55.263 56.048 -0.013 0.000 1.132 358 H CB -0.482 29.275 29.762 -0.007 0.000 1.606 358 H HN 0.543 nan 8.280 nan 0.000 0.558 359 D N 3.027 123.454 120.400 0.044 0.000 2.382 359 D HA 0.020 4.663 4.640 0.005 0.000 0.259 359 D C -1.287 175.015 176.300 0.004 0.000 1.224 359 D CA -1.373 52.635 54.000 0.012 0.000 0.894 359 D CB 1.693 42.492 40.800 -0.003 0.000 1.127 359 D HN 0.016 nan 8.370 nan 0.000 0.487 360 P HA -0.124 nan 4.420 nan 0.000 0.217 360 P C 1.131 178.417 177.300 -0.022 0.000 1.150 360 P CA 0.755 63.846 63.100 -0.016 0.000 0.832 360 P CB 0.202 31.887 31.700 -0.025 0.000 0.787 361 S N -0.186 115.500 115.700 -0.024 0.000 2.356 361 S HA -0.096 4.377 4.470 0.005 0.000 0.223 361 S C 1.908 176.491 174.600 -0.028 0.000 1.032 361 S CA 1.107 59.292 58.200 -0.025 0.000 1.005 361 S CB -1.145 62.043 63.200 -0.020 0.000 0.867 361 S HN 0.128 nan 8.310 nan 0.000 0.449 362 L N 0.993 122.200 121.223 -0.027 0.000 2.141 362 L HA -0.125 4.218 4.340 0.005 0.000 0.209 362 L C 2.689 179.533 176.870 -0.043 0.000 1.094 362 L CA 1.061 55.880 54.840 -0.036 0.000 0.763 362 L CB -0.419 41.620 42.059 -0.035 0.000 0.908 362 L HN 0.344 nan 8.230 nan 0.000 0.437 363 Q N -0.187 119.592 119.800 -0.036 0.000 2.083 363 Q HA -0.221 4.122 4.340 0.005 0.000 0.198 363 Q C 2.227 178.199 176.000 -0.047 0.000 0.969 363 Q CA 1.313 57.091 55.803 -0.041 0.000 0.838 363 Q CB 0.003 28.724 28.738 -0.029 0.000 0.900 363 Q HN 0.313 nan 8.270 nan 0.000 0.436 364 K N 0.660 121.036 120.400 -0.040 0.000 2.057 364 K HA -0.134 4.188 4.320 0.005 0.000 0.207 364 K C 1.762 178.334 176.600 -0.046 0.000 1.049 364 K CA 1.608 57.871 56.287 -0.040 0.000 0.931 364 K CB 0.052 32.532 32.500 -0.033 0.000 0.714 364 K HN 0.256 nan 8.250 nan 0.000 0.440 365 V N -2.724 117.161 119.914 -0.047 0.000 3.623 365 V HA 0.300 4.423 4.120 0.005 0.000 0.271 365 V C 0.904 176.959 176.094 -0.065 0.000 1.248 365 V CA 0.616 62.885 62.300 -0.051 0.000 1.156 365 V CB -0.324 31.471 31.823 -0.046 0.000 0.870 365 V HN 0.445 nan 8.190 nan 0.000 0.453 366 G N -0.010 108.746 108.800 -0.073 0.000 2.147 366 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 366 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 366 G C 0.480 175.323 174.900 -0.095 0.000 1.005 366 G CA 0.711 45.755 45.100 -0.093 0.000 0.713 366 G HN 0.533 nan 8.290 nan 0.000 0.515 367 T N -0.875 113.630 114.554 -0.082 0.000 3.010 367 T HA 0.280 4.633 4.350 0.005 0.000 0.252 367 T C 1.126 175.779 174.700 -0.078 0.000 1.047 367 T CA 1.068 63.118 62.100 -0.082 0.000 1.140 367 T CB 0.456 69.277 68.868 -0.077 0.000 0.885 367 T HN 0.268 nan 8.240 nan 0.000 0.464 368 V N 2.825 122.696 119.914 -0.071 0.000 2.370 368 V HA 0.489 4.612 4.120 0.005 0.000 0.279 368 V C -0.574 175.472 176.094 -0.081 0.000 1.029 368 V CA -0.564 61.694 62.300 -0.069 0.000 0.870 368 V CB 1.492 33.284 31.823 -0.053 0.000 0.984 368 V HN 0.045 nan 8.190 nan 0.000 0.451 369 V N 4.266 124.117 119.914 -0.105 0.000 2.588 369 V HA 0.388 4.511 4.120 0.005 0.000 0.304 369 V C -0.030 175.973 176.094 -0.152 0.000 1.042 369 V CA -0.825 61.395 62.300 -0.133 0.000 0.877 369 V CB 2.026 33.740 31.823 -0.182 0.000 0.996 369 V HN 0.929 nan 8.190 nan 0.000 0.425 370 E N 3.292 123.413 120.200 -0.132 0.000 2.129 370 E HA 0.353 4.706 4.350 0.005 0.000 0.283 370 E C -0.897 175.593 176.600 -0.184 0.000 1.080 370 E CA -0.362 55.952 56.400 -0.144 0.000 0.867 370 E CB 1.176 30.826 29.700 -0.084 0.000 1.056 370 E HN 0.528 nan 8.360 nan 0.000 0.404 371 V N 5.408 125.143 119.914 -0.297 0.000 2.488 371 V HA 0.053 4.176 4.120 0.005 0.000 0.277 371 V C 0.185 176.213 176.094 -0.109 0.000 1.046 371 V CA -0.650 61.496 62.300 -0.256 0.000 0.986 371 V CB 1.332 32.892 31.823 -0.440 0.000 0.989 371 V HN 0.480 nan 8.190 nan 0.000 0.475 372 V N 4.639 124.526 119.914 -0.046 0.000 2.415 372 V HA 0.198 4.321 4.120 0.005 0.000 0.267 372 V C 0.156 176.282 176.094 0.054 0.000 1.042 372 V CA 0.179 62.482 62.300 0.005 0.000 1.000 372 V CB 0.842 32.663 31.823 -0.003 0.000 1.015 372 V HN 0.926 nan 8.190 nan 0.000 0.478 373 D N 4.126 124.579 120.400 0.089 0.000 2.358 373 D HA 0.224 4.867 4.640 0.005 0.000 0.253 373 D C 0.830 177.180 176.300 0.084 0.000 1.288 373 D CA -0.430 53.639 54.000 0.116 0.000 0.950 373 D CB 1.496 42.412 40.800 0.195 0.000 1.197 373 D HN 0.458 nan 8.370 nan 0.000 0.550 374 E N 2.366 122.605 120.200 0.064 0.000 2.274 374 E HA -0.027 4.325 4.350 0.005 0.000 0.194 374 E C 1.720 178.348 176.600 0.047 0.000 0.996 374 E CA 0.513 56.942 56.400 0.048 0.000 0.840 374 E CB 0.732 30.455 29.700 0.038 0.000 0.772 374 E HN 0.651 nan 8.360 nan 0.000 0.491 375 I N 0.337 120.940 120.570 0.055 0.000 2.277 375 I HA -0.163 4.010 4.170 0.005 0.000 0.243 375 I C 2.137 178.283 176.117 0.049 0.000 1.094 375 I CA 0.988 62.316 61.300 0.048 0.000 1.393 375 I CB 0.008 38.038 38.000 0.050 0.000 1.078 375 I HN -0.077 nan 8.210 nan 0.000 0.417 376 R N 0.747 121.283 120.500 0.061 0.000 2.334 376 R HA 0.351 4.694 4.340 0.005 0.000 0.212 376 R C 0.432 176.769 176.300 0.062 0.000 0.897 376 R CA 0.421 56.555 56.100 0.056 0.000 1.056 376 R CB 0.646 30.978 30.300 0.054 0.000 1.046 376 R HN 0.359 nan 8.270 nan 0.000 0.513 377 G N 1.971 110.813 108.800 0.070 0.000 2.721 377 G HA2 -0.214 3.749 3.960 0.005 0.000 0.686 377 G HA3 -0.214 3.749 3.960 0.005 0.000 0.686 377 G C -0.978 173.993 174.900 0.118 0.000 1.236 377 G CA -0.993 44.152 45.100 0.075 0.000 0.786 377 G HN 0.160 nan 8.290 nan 0.000 0.616 378 N N 0.840 119.602 118.700 0.103 0.000 2.374 378 N HA 0.497 5.239 4.740 0.005 0.000 0.241 378 N C 0.545 176.166 175.510 0.186 0.000 1.262 378 N CA 1.091 54.212 53.050 0.118 0.000 0.880 378 N CB 0.447 38.961 38.487 0.045 0.000 1.105 378 N HN 1.059 nan 8.380 nan 0.000 0.438 379 H N -2.162 116.923 119.070 0.026 0.000 3.008 379 H HA 0.599 5.158 4.556 0.005 0.000 0.354 379 H C -1.130 174.207 175.328 0.016 0.000 1.252 379 H CA -1.073 54.992 56.048 0.029 0.000 1.117 379 H CB 0.619 30.405 29.762 0.040 0.000 1.857 379 H HN 0.227 nan 8.280 nan 0.000 0.547 380 L N 1.137 122.351 121.223 -0.014 0.000 2.375 380 L HA 0.532 4.874 4.340 0.005 0.000 0.271 380 L C 0.313 177.134 176.870 -0.081 0.000 1.107 380 L CA -0.399 54.389 54.840 -0.087 0.000 0.806 380 L CB 1.689 43.744 42.059 -0.006 0.000 1.146 380 L HN 0.837 nan 8.230 nan 0.000 0.447 381 T N 0.698 115.175 114.554 -0.127 0.000 2.812 381 T HA 0.512 4.865 4.350 0.005 0.000 0.294 381 T C -1.041 173.619 174.700 -0.067 0.000 1.159 381 T CA -0.411 61.651 62.100 -0.063 0.000 1.008 381 T CB 1.830 70.676 68.868 -0.037 0.000 1.289 381 T HN 0.176 nan 8.240 nan 0.000 0.514 382 V N 2.739 122.619 119.914 -0.058 0.000 2.498 382 V HA 0.595 4.718 4.120 0.005 0.000 0.279 382 V C 1.326 177.441 176.094 0.035 0.000 1.048 382 V CA 0.089 62.360 62.300 -0.048 0.000 0.967 382 V CB 0.901 32.677 31.823 -0.079 0.000 0.988 382 V HN 1.030 nan 8.190 nan 0.000 0.473 383 G N 2.879 111.672 108.800 -0.011 0.000 2.531 383 G HA2 0.555 4.518 3.960 0.005 0.000 0.253 383 G HA3 0.555 4.518 3.960 0.005 0.000 0.253 383 G C 0.083 175.038 174.900 0.091 0.000 1.439 383 G CA -0.169 44.933 45.100 0.004 0.000 1.056 383 G HN 1.064 nan 8.290 nan 0.000 0.555 384 A N 0.586 123.457 122.820 0.086 0.000 2.451 384 A HA 0.510 4.833 4.320 0.005 0.000 0.266 384 A C -1.088 176.366 177.584 -0.216 0.000 1.119 384 A CA -0.937 51.127 52.037 0.046 0.000 0.786 384 A CB 0.566 19.742 19.000 0.293 0.000 1.061 384 A HN 0.375 nan 8.150 nan 0.000 0.503 385 P HA 0.055 nan 4.420 nan 0.000 0.241 385 P C -0.411 176.597 177.300 -0.485 0.000 1.191 385 P CA 0.551 63.348 63.100 -0.506 0.000 0.771 385 P CB -0.132 31.256 31.700 -0.520 0.000 0.929 386 F N 0.379 120.331 119.950 0.002 0.000 2.427 386 F HA 0.544 5.074 4.527 0.005 0.000 0.346 386 F C 0.581 176.279 175.800 -0.171 0.000 1.120 386 F CA -1.513 56.398 58.000 -0.149 0.000 1.033 386 F CB 0.904 39.777 39.000 -0.213 0.000 1.126 386 F HN -0.438 nan 8.300 nan 0.000 0.462 387 K N 3.867 124.196 120.400 -0.119 0.000 2.235 387 K HA 0.520 4.843 4.320 0.005 0.000 0.266 387 K C -1.355 175.134 176.600 -0.185 0.000 0.980 387 K CA -0.515 55.738 56.287 -0.057 0.000 0.849 387 K CB 1.707 34.180 32.500 -0.044 0.000 1.098 387 K HN 0.508 nan 8.250 nan 0.000 0.445 388 F N 0.103 120.114 119.950 0.101 0.000 2.480 388 F HA 0.134 4.664 4.527 0.005 0.000 0.329 388 F C 1.766 177.611 175.800 0.075 0.000 1.091 388 F CA -0.679 57.400 58.000 0.132 0.000 0.972 388 F CB 1.736 40.910 39.000 0.290 0.000 1.150 388 F HN 0.544 nan 8.300 nan 0.000 0.467 389 S N 0.387 116.233 115.700 0.243 0.000 2.423 389 S HA 0.012 4.485 4.470 0.005 0.000 0.231 389 S C 1.342 176.027 174.600 0.142 0.000 1.014 389 S CA 0.823 59.108 58.200 0.142 0.000 0.965 389 S CB -0.365 62.894 63.200 0.098 0.000 0.785 389 S HN 0.856 nan 8.310 nan 0.000 0.495 390 G N 0.356 109.276 108.800 0.201 0.000 4.432 390 G HA2 0.524 4.487 3.960 0.005 0.000 0.294 390 G HA3 0.524 4.487 3.960 0.005 0.000 0.294 390 G C -0.682 174.353 174.900 0.224 0.000 1.141 390 G CA -0.536 44.658 45.100 0.158 0.000 0.895 390 G HN 0.474 nan 8.290 nan 0.000 0.548 391 F N 0.192 120.170 119.950 0.046 0.000 2.660 391 F HA 0.489 5.019 4.527 0.005 0.000 0.320 391 F C -2.112 173.710 175.800 0.036 0.000 1.099 391 F CA -0.971 57.020 58.000 -0.016 0.000 1.061 391 F CB 1.266 40.169 39.000 -0.162 0.000 1.300 391 F HN -0.050 nan 8.300 nan 0.000 0.479 392 Q N 6.195 125.548 119.800 -0.745 0.000 2.330 392 Q HA 0.457 4.800 4.340 0.005 0.000 0.269 392 Q C -2.742 172.779 176.000 -0.799 0.000 1.022 392 Q CA -1.976 53.396 55.803 -0.718 0.000 0.796 392 Q CB 2.416 30.983 28.738 -0.285 0.000 1.271 392 Q HN 0.398 nan 8.270 nan 0.000 0.450 393 P HA 0.085 nan 4.420 nan 0.000 0.271 393 P C -0.862 176.314 177.300 -0.207 0.000 1.218 393 P CA -0.044 62.891 63.100 -0.274 0.000 0.780 393 P CB 0.635 32.216 31.700 -0.198 0.000 0.901 394 E N 2.160 122.288 120.200 -0.120 0.000 2.207 394 E HA 0.351 4.704 4.350 0.005 0.000 0.250 394 E C -0.472 176.033 176.600 -0.160 0.000 0.890 394 E CA -0.381 55.945 56.400 -0.123 0.000 0.749 394 E CB 0.771 30.440 29.700 -0.051 0.000 1.193 394 E HN 0.367 nan 8.360 nan 0.000 0.423 395 I N 3.025 123.437 120.570 -0.264 0.000 2.371 395 I HA 0.138 4.311 4.170 0.005 0.000 0.290 395 I C 0.542 176.579 176.117 -0.132 0.000 1.028 395 I CA -0.091 61.017 61.300 -0.321 0.000 1.345 395 I CB 0.881 38.540 38.000 -0.567 0.000 1.407 395 I HN 0.425 nan 8.210 nan 0.000 0.501 396 T N 2.872 117.406 114.554 -0.032 0.000 2.932 396 T HA 0.576 4.928 4.350 0.005 0.000 0.289 396 T C -0.114 174.634 174.700 0.079 0.000 1.039 396 T CA -1.203 60.911 62.100 0.022 0.000 1.024 396 T CB 1.436 70.326 68.868 0.037 0.000 1.090 396 T HN 0.654 nan 8.240 nan 0.000 0.496 397 R N 1.185 121.744 120.500 0.099 0.000 2.734 397 R HA 0.579 4.922 4.340 0.005 0.000 0.266 397 R C 0.299 176.693 176.300 0.157 0.000 1.044 397 R CA -0.528 55.664 56.100 0.153 0.000 1.128 397 R CB -0.148 30.244 30.300 0.154 0.000 1.010 397 R HN 0.812 nan 8.270 nan 0.000 0.461 398 A N 3.902 126.817 122.820 0.159 0.000 2.483 398 A HA 0.280 4.603 4.320 0.005 0.000 0.238 398 A C -1.892 175.847 177.584 0.258 0.000 1.070 398 A CA -1.286 50.829 52.037 0.130 0.000 0.770 398 A CB -0.363 18.616 19.000 -0.034 0.000 1.008 398 A HN 0.763 nan 8.150 nan 0.000 0.497 399 P HA 0.306 nan 4.420 nan 0.000 0.274 399 P C -0.484 176.994 177.300 0.297 0.000 1.231 399 P CA -0.189 63.111 63.100 0.333 0.000 0.790 399 P CB 0.567 32.509 31.700 0.403 0.000 0.951 400 L N 1.491 122.794 121.223 0.134 0.000 2.464 400 L HA 0.153 4.496 4.340 0.005 0.000 0.264 400 L C 1.088 177.966 176.870 0.013 0.000 1.199 400 L CA -0.977 53.889 54.840 0.044 0.000 0.818 400 L CB -0.084 41.971 42.059 -0.005 0.000 1.102 400 L HN 0.279 nan 8.230 nan 0.000 0.473 401 L N 2.410 123.605 121.223 -0.047 0.000 2.534 401 L HA 0.259 4.602 4.340 0.005 0.000 0.271 401 L C 0.938 177.799 176.870 -0.015 0.000 1.178 401 L CA 1.167 55.983 54.840 -0.041 0.000 0.907 401 L CB -0.052 41.960 42.059 -0.078 0.000 1.164 401 L HN 0.778 nan 8.230 nan 0.000 0.482 402 G N 2.865 111.675 108.800 0.017 0.000 2.143 402 G HA2 -0.340 3.623 3.960 0.005 0.000 0.248 402 G HA3 -0.340 3.623 3.960 0.005 0.000 0.248 402 G C 0.890 175.779 174.900 -0.018 0.000 0.991 402 G CA 0.640 45.755 45.100 0.024 0.000 0.689 402 G HN 0.780 nan 8.290 nan 0.000 0.522 403 E N -0.600 119.544 120.200 -0.093 0.000 2.160 403 E HA -0.149 4.203 4.350 0.005 0.000 0.195 403 E C 1.618 177.981 176.600 -0.394 0.000 0.991 403 E CA 1.470 57.690 56.400 -0.300 0.000 0.810 403 E CB -0.033 29.371 29.700 -0.492 0.000 0.742 403 E HN 0.844 nan 8.360 nan 0.000 0.466 404 H N -1.737 117.362 119.070 0.049 0.000 2.674 404 H HA 0.208 4.767 4.556 0.005 0.000 0.274 404 H C 1.388 176.740 175.328 0.040 0.000 1.121 404 H CA 0.257 56.330 56.048 0.042 0.000 1.132 404 H CB 0.784 30.569 29.762 0.037 0.000 1.606 404 H HN 0.004 nan 8.280 nan 0.000 0.558 405 T N 0.768 115.391 114.554 0.115 0.000 2.624 405 T HA -0.212 4.140 4.350 0.005 0.000 0.268 405 T C 1.333 176.084 174.700 0.086 0.000 1.041 405 T CA 2.118 64.277 62.100 0.098 0.000 1.159 405 T CB -0.146 68.795 68.868 0.121 0.000 0.863 405 T HN 0.433 nan 8.240 nan 0.000 0.434 406 D N 0.281 120.744 120.400 0.105 0.000 2.123 406 D HA -0.028 4.615 4.640 0.005 0.000 0.200 406 D C 2.129 178.471 176.300 0.069 0.000 0.976 406 D CA 0.793 54.848 54.000 0.091 0.000 0.831 406 D CB -0.458 40.417 40.800 0.125 0.000 0.974 406 D HN 0.519 nan 8.370 nan 0.000 0.469 407 E N 0.385 120.637 120.200 0.087 0.000 2.097 407 E HA -0.179 4.174 4.350 0.005 0.000 0.196 407 E C 1.913 178.549 176.600 0.060 0.000 1.000 407 E CA 1.082 57.533 56.400 0.084 0.000 0.804 407 E CB 0.166 29.949 29.700 0.138 0.000 0.740 407 E HN 0.029 nan 8.360 nan 0.000 0.454 408 V N 0.775 120.727 119.914 0.063 0.000 2.407 408 V HA -0.197 3.926 4.120 0.005 0.000 0.245 408 V C 2.356 178.459 176.094 0.015 0.000 1.041 408 V CA 1.184 63.503 62.300 0.032 0.000 1.040 408 V CB -0.338 31.503 31.823 0.031 0.000 0.671 408 V HN 0.326 nan 8.190 nan 0.000 0.455 409 L N -0.342 120.889 121.223 0.014 0.000 2.079 409 L HA -0.227 4.116 4.340 0.005 0.000 0.210 409 L C 2.577 179.448 176.870 0.003 0.000 1.081 409 L CA 1.746 56.584 54.840 -0.002 0.000 0.752 409 L CB -0.631 41.415 42.059 -0.022 0.000 0.896 409 L HN 0.294 nan 8.230 nan 0.000 0.433 410 K N 0.012 120.420 120.400 0.013 0.000 2.097 410 K HA -0.193 4.130 4.320 0.005 0.000 0.206 410 K C 1.972 178.578 176.600 0.010 0.000 1.049 410 K CA 1.318 57.613 56.287 0.014 0.000 0.933 410 K CB -0.044 32.470 32.500 0.022 0.000 0.717 410 K HN 0.327 nan 8.250 nan 0.000 0.442 411 E N 0.564 120.771 120.200 0.010 0.000 2.204 411 E HA -0.105 4.248 4.350 0.005 0.000 0.194 411 E C 1.523 178.124 176.600 0.002 0.000 0.989 411 E CA 0.609 57.012 56.400 0.005 0.000 0.824 411 E CB 0.105 29.807 29.700 0.003 0.000 0.756 411 E HN 0.231 nan 8.360 nan 0.000 0.477 412 L N -0.887 120.337 121.223 0.001 0.000 2.554 412 L HA 0.116 4.459 4.340 0.005 0.000 0.226 412 L C 1.329 178.200 176.870 0.002 0.000 1.137 412 L CA 0.466 55.306 54.840 0.000 0.000 0.863 412 L CB 0.138 42.197 42.059 -0.001 0.000 0.985 412 L HN 0.306 nan 8.230 nan 0.000 0.451 413 G N -0.103 108.699 108.800 0.003 0.000 2.144 413 G HA2 -0.217 3.746 3.960 0.005 0.000 0.218 413 G HA3 -0.217 3.746 3.960 0.005 0.000 0.218 413 G C -0.156 174.746 174.900 0.003 0.000 0.988 413 G CA -0.568 44.534 45.100 0.003 0.000 0.659 413 G HN 0.079 nan 8.290 nan 0.000 0.522 414 L N 2.223 123.447 121.223 0.001 0.000 2.380 414 L HA 0.512 4.854 4.340 0.005 0.000 0.273 414 L C 0.679 177.550 176.870 0.001 0.000 1.138 414 L CA -0.210 54.629 54.840 -0.001 0.000 0.832 414 L CB 0.821 42.874 42.059 -0.009 0.000 1.124 414 L HN 0.412 nan 8.230 nan 0.000 0.454 415 D N -0.129 120.272 120.400 0.002 0.000 2.354 415 D HA 0.107 4.750 4.640 0.005 0.000 0.247 415 D C 0.452 176.755 176.300 0.006 0.000 1.138 415 D CA -0.523 53.480 54.000 0.005 0.000 0.958 415 D CB 0.502 41.306 40.800 0.006 0.000 1.144 415 D HN 0.444 nan 8.370 nan 0.000 0.458 416 D N -0.094 120.313 120.400 0.012 0.000 2.172 416 D HA -0.199 4.444 4.640 0.005 0.000 0.196 416 D C 1.938 178.250 176.300 0.018 0.000 0.999 416 D CA 2.178 56.189 54.000 0.019 0.000 0.856 416 D CB -0.260 40.553 40.800 0.022 0.000 0.934 416 D HN 0.534 nan 8.370 nan 0.000 0.453 417 A N 0.095 122.923 122.820 0.013 0.000 1.897 417 A HA -0.144 4.179 4.320 0.005 0.000 0.215 417 A C 2.042 179.630 177.584 0.006 0.000 1.181 417 A CA 1.135 53.180 52.037 0.013 0.000 0.620 417 A CB -0.299 18.708 19.000 0.011 0.000 0.821 417 A HN 0.060 nan 8.150 nan 0.000 0.443 418 K N -0.509 119.889 120.400 -0.002 0.000 2.217 418 K HA 0.035 4.358 4.320 0.005 0.000 0.202 418 K C 1.700 178.275 176.600 -0.041 0.000 1.051 418 K CA 0.802 57.080 56.287 -0.014 0.000 0.952 418 K CB -0.223 32.270 32.500 -0.012 0.000 0.736 418 K HN 0.552 nan 8.250 nan 0.000 0.453 419 I N 0.869 121.411 120.570 -0.046 0.000 2.252 419 I HA -0.270 3.903 4.170 0.005 0.000 0.245 419 I C 2.470 178.514 176.117 -0.123 0.000 1.102 419 I CA 1.094 62.327 61.300 -0.111 0.000 1.385 419 I CB -0.147 37.821 38.000 -0.053 0.000 1.064 419 I HN 0.114 nan 8.210 nan 0.000 0.414 420 K N 1.026 121.436 120.400 0.017 0.000 2.103 420 K HA -0.267 4.055 4.320 0.005 0.000 0.207 420 K C 2.043 178.676 176.600 0.054 0.000 1.048 420 K CA 1.743 58.086 56.287 0.093 0.000 0.930 420 K CB -0.037 32.507 32.500 0.073 0.000 0.716 420 K HN 0.272 nan 8.250 nan 0.000 0.444 421 E N 0.313 120.518 120.200 0.007 0.000 2.106 421 E HA -0.153 4.200 4.350 0.005 0.000 0.192 421 E C 2.012 178.607 176.600 -0.008 0.000 0.984 421 E CA 0.892 57.295 56.400 0.006 0.000 0.806 421 E CB 0.054 29.753 29.700 -0.002 0.000 0.750 421 E HN 0.296 nan 8.360 nan 0.000 0.458 422 L N 0.115 121.299 121.223 -0.066 0.000 2.109 422 L HA -0.158 4.185 4.340 0.005 0.000 0.207 422 L C 2.470 179.304 176.870 -0.060 0.000 1.086 422 L CA 0.742 55.529 54.840 -0.088 0.000 0.760 422 L CB -0.417 41.552 42.059 -0.149 0.000 0.910 422 L HN 0.239 nan 8.230 nan 0.000 0.437 423 H N -0.090 118.988 119.070 0.014 0.000 2.352 423 H HA -0.103 4.456 4.556 0.005 0.000 0.299 423 H C 2.279 177.613 175.328 0.010 0.000 1.097 423 H CA 1.513 57.568 56.048 0.011 0.000 1.311 423 H CB -0.242 29.525 29.762 0.009 0.000 1.377 423 H HN 0.359 nan 8.280 nan 0.000 0.504 424 A N 1.417 124.313 122.820 0.128 0.000 1.898 424 A HA -0.124 4.199 4.320 0.005 0.000 0.216 424 A C 2.210 179.824 177.584 0.051 0.000 1.181 424 A CA 1.217 53.298 52.037 0.074 0.000 0.620 424 A CB -0.195 18.837 19.000 0.055 0.000 0.819 424 A HN 0.255 nan 8.150 nan 0.000 0.442 425 K N -0.438 119.986 120.400 0.041 0.000 2.555 425 K HA -0.035 4.288 4.320 0.005 0.000 0.193 425 K C -0.290 176.330 176.600 0.033 0.000 1.032 425 K CA 0.709 57.014 56.287 0.030 0.000 1.004 425 K CB -0.053 32.459 32.500 0.020 0.000 0.804 425 K HN 0.670 nan 8.250 nan 0.000 0.496 426 Q N -0.919 118.909 119.800 0.047 0.000 2.502 426 Q HA -0.155 4.188 4.340 0.005 0.000 0.273 426 Q C 0.627 176.652 176.000 0.042 0.000 1.127 426 Q CA 0.390 56.222 55.803 0.049 0.000 0.952 426 Q CB -2.439 26.321 28.738 0.038 0.000 1.333 426 Q HN 0.117 nan 8.270 nan 0.000 0.494 427 V N -1.443 118.492 119.914 0.035 0.000 3.052 427 V HA 0.073 4.196 4.120 0.005 0.000 0.254 427 V C 0.972 177.084 176.094 0.029 0.000 1.100 427 V CA 1.262 63.578 62.300 0.027 0.000 1.112 427 V CB 0.925 32.755 31.823 0.012 0.000 0.738 427 V HN 0.305 nan 8.190 nan 0.000 0.469 428 V N 0.000 119.939 119.914 0.041 0.000 2.409 428 V HA 0.000 4.123 4.120 0.005 0.000 0.244 428 V CA 0.000 62.332 62.300 0.053 0.000 1.235 428 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556