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 2xhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVTINNFNY NDPIDNNNII MMEPPFARGT GRYYKAFKIT DRIWIIPERY DATA SEQUENCE TFGYKPEDFN KSSGIFNRDV CEYYDPDYLN TNDKKNIFLQ TMIKLFNRIK DATA SEQUENCE SKPLGEKLLE MIINGIPYLG DRRVPLEEFN TNIASVTVNK LISNPGEVER DATA SEQUENCE KKGIFANLII FGPGPVLNEN ETIDIGIQNH FASREGFGGI MQMKFCPEYV DATA SEQUENCE SVFNNVQXXX XXXXXXXXGY FSDPALILMH ELIHVLHGLY GIKVDDLPIV DATA SEQUENCE PNEKKFFMQS TDAIQAEELY TFGGQDPSII TPSTDKSIYD KVLQNFRGIV DATA SEQUENCE DRLNKVLVCI SDPNININIY KNKFKDKYKF VEDSEGKYSI DVESFDKLYK DATA SEQUENCE SLMFGFTETN IAENYKIKTR ASYFSDSLPP VKIKNLLDNE IYTIEEGFNI DATA SEQUENCE SDKDMEKEYR GQNKAINKQA YEEISKEHLA VYKIQMCVDG I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 P HA 0.239 nan 4.420 nan 0.000 0.263 2 P C -0.740 176.560 177.300 0.001 0.000 1.195 2 P CA -0.215 62.885 63.100 -0.000 0.000 0.762 2 P CB 0.366 32.065 31.700 -0.001 0.000 0.799 3 V N 4.042 123.961 119.914 0.008 0.000 2.529 3 V HA 0.049 4.170 4.120 0.001 0.000 0.292 3 V C 0.845 176.947 176.094 0.014 0.000 1.028 3 V CA 0.574 62.882 62.300 0.013 0.000 1.074 3 V CB 0.091 31.933 31.823 0.031 0.000 0.958 3 V HN 0.627 nan 8.190 nan 0.000 0.481 4 T N 6.722 121.278 114.554 0.002 0.000 2.772 4 T HA 0.506 4.857 4.350 0.001 0.000 0.288 4 T C -0.115 174.579 174.700 -0.009 0.000 0.994 4 T CA -0.365 61.733 62.100 -0.002 0.000 0.951 4 T CB 0.670 69.532 68.868 -0.010 0.000 0.933 4 T HN 0.312 nan 8.240 nan 0.000 0.447 5 I N 3.846 124.416 120.570 -0.000 0.000 2.474 5 I HA 0.262 4.433 4.170 0.001 0.000 0.287 5 I C 0.492 176.593 176.117 -0.027 0.000 1.048 5 I CA -0.669 60.618 61.300 -0.022 0.000 1.383 5 I CB 0.383 38.384 38.000 0.001 0.000 1.412 5 I HN 0.510 nan 8.210 nan 0.000 0.531 6 N N 5.551 124.239 118.700 -0.020 0.000 2.508 6 N HA 0.305 5.045 4.740 0.001 0.000 0.285 6 N C -0.332 175.171 175.510 -0.012 0.000 1.144 6 N CA -0.396 52.681 53.050 0.045 0.000 0.978 6 N CB 1.039 39.611 38.487 0.142 0.000 1.180 6 N HN 0.474 nan 8.380 nan 0.000 0.484 7 N N 0.812 119.519 118.700 0.013 0.000 2.362 7 N HA 0.563 5.304 4.740 0.001 0.000 0.298 7 N C -0.992 174.545 175.510 0.045 0.000 1.048 7 N CA -0.222 52.753 53.050 -0.124 0.000 0.858 7 N CB 1.562 40.004 38.487 -0.075 0.000 1.218 7 N HN 0.468 nan 8.380 nan 0.000 0.488 8 F N -1.171 118.779 119.950 -0.000 0.000 2.799 8 F HA 0.441 4.968 4.527 0.001 0.000 0.316 8 F C -1.321 174.477 175.800 -0.003 0.000 1.155 8 F CA -1.204 56.815 58.000 0.030 0.000 0.916 8 F CB 0.903 39.966 39.000 0.105 0.000 1.294 8 F HN 0.117 nan 8.300 nan 0.000 0.447 9 N N 0.435 119.320 118.700 0.307 0.000 2.443 9 N HA 0.173 4.914 4.740 0.001 0.000 0.293 9 N C -0.184 175.509 175.510 0.305 0.000 1.159 9 N CA -0.581 52.596 53.050 0.211 0.000 0.904 9 N CB 1.797 40.373 38.487 0.148 0.000 1.214 9 N HN 0.912 nan 8.380 nan 0.000 0.513 10 Y N 1.668 122.015 120.300 0.078 0.000 2.274 10 Y HA -0.090 4.461 4.550 0.001 0.000 0.290 10 Y C 1.482 177.543 175.900 0.268 0.000 1.145 10 Y CA 1.681 59.855 58.100 0.124 0.000 1.203 10 Y CB 0.082 38.575 38.460 0.054 0.000 0.984 10 Y HN 0.484 nan 8.280 nan 0.000 0.533 11 N N 0.375 119.226 118.700 0.252 0.000 2.396 11 N HA -0.087 4.654 4.740 0.001 0.000 0.180 11 N C -0.281 175.290 175.510 0.102 0.000 1.028 11 N CA 0.864 54.008 53.050 0.157 0.000 0.893 11 N CB -0.551 38.025 38.487 0.149 0.000 0.967 11 N HN 0.327 nan 8.380 nan 0.000 0.440 12 D N 1.775 122.263 120.400 0.145 0.000 2.506 12 D HA 0.051 4.692 4.640 0.001 0.000 0.234 12 D C -2.033 174.295 176.300 0.047 0.000 1.143 12 D CA -0.484 53.586 54.000 0.117 0.000 0.871 12 D CB 0.189 41.099 40.800 0.184 0.000 1.190 12 D HN 0.143 nan 8.370 nan 0.000 0.459 13 P HA 0.166 nan 4.420 nan 0.000 0.272 13 P C -0.112 177.148 177.300 -0.067 0.000 1.240 13 P CA -0.367 62.716 63.100 -0.028 0.000 0.791 13 P CB 0.530 32.220 31.700 -0.017 0.000 0.978 14 I N 2.022 122.533 120.570 -0.099 0.000 2.452 14 I HA 0.033 4.204 4.170 0.001 0.000 0.287 14 I C 0.793 176.855 176.117 -0.090 0.000 1.079 14 I CA 0.505 61.727 61.300 -0.130 0.000 1.387 14 I CB 0.314 38.225 38.000 -0.148 0.000 1.404 14 I HN 0.418 nan 8.210 nan 0.000 0.522 15 D N 4.076 124.426 120.400 -0.084 0.000 2.433 15 D HA -0.007 4.633 4.640 0.001 0.000 0.211 15 D C 0.254 176.525 176.300 -0.049 0.000 1.114 15 D CA -0.304 53.664 54.000 -0.055 0.000 0.837 15 D CB -0.045 40.733 40.800 -0.037 0.000 0.984 15 D HN 0.398 nan 8.370 nan 0.000 0.505 16 N N 0.215 118.878 118.700 -0.063 0.000 2.727 16 N HA -0.227 4.513 4.740 0.001 0.000 0.249 16 N C -0.245 175.260 175.510 -0.007 0.000 1.048 16 N CA 0.906 53.927 53.050 -0.049 0.000 0.714 16 N CB -1.207 37.244 38.487 -0.060 0.000 0.959 16 N HN 0.429 nan 8.380 nan 0.000 0.544 17 N N -0.500 118.208 118.700 0.014 0.000 3.296 17 N HA 0.190 4.930 4.740 0.001 0.000 0.266 17 N C 0.722 176.271 175.510 0.064 0.000 0.984 17 N CA 0.116 53.189 53.050 0.038 0.000 1.228 17 N CB -0.186 38.303 38.487 0.002 0.000 1.239 17 N HN 0.014 nan 8.380 nan 0.000 1.043 18 N N -0.282 118.407 118.700 -0.018 0.000 2.322 18 N HA 0.358 5.099 4.740 0.001 0.000 0.181 18 N C -0.775 174.652 175.510 -0.139 0.000 1.088 18 N CA 0.358 53.339 53.050 -0.116 0.000 0.885 18 N CB 1.309 39.722 38.487 -0.123 0.000 1.013 18 N HN 0.304 nan 8.380 nan 0.000 0.472 19 I N 1.814 122.308 120.570 -0.126 0.000 2.439 19 I HA 0.394 4.565 4.170 0.001 0.000 0.285 19 I C -0.573 175.411 176.117 -0.222 0.000 1.021 19 I CA -0.789 60.325 61.300 -0.312 0.000 1.091 19 I CB 1.579 39.341 38.000 -0.397 0.000 1.242 19 I HN -0.111 nan 8.210 nan 0.000 0.439 20 I N 2.012 122.442 120.570 -0.235 0.000 3.264 20 I HA 0.629 4.800 4.170 0.001 0.000 0.315 20 I C -1.114 174.860 176.117 -0.239 0.000 1.154 20 I CA -1.095 60.081 61.300 -0.207 0.000 0.962 20 I CB 2.243 40.119 38.000 -0.207 0.000 1.265 20 I HN 0.235 nan 8.210 nan 0.000 0.463 21 M N 3.885 123.372 119.600 -0.189 0.000 2.055 21 M HA 0.434 4.915 4.480 0.001 0.000 0.347 21 M C -0.756 175.513 176.300 -0.052 0.000 1.123 21 M CA -0.199 55.032 55.300 -0.116 0.000 1.035 21 M CB 0.882 33.395 32.600 -0.145 0.000 1.484 21 M HN 0.717 nan 8.290 nan 0.000 0.428 22 M N 2.678 122.283 119.600 0.008 0.000 2.336 22 M HA 0.313 4.794 4.480 0.001 0.000 0.342 22 M C -0.406 176.015 176.300 0.201 0.000 1.128 22 M CA -0.261 55.036 55.300 -0.004 0.000 1.016 22 M CB 1.571 34.038 32.600 -0.222 0.000 1.665 22 M HN 0.649 nan 8.290 nan 0.000 0.445 23 E N 7.185 127.481 120.200 0.161 0.000 1.993 23 E HA 0.377 4.727 4.350 0.001 0.000 0.271 23 E C -2.348 174.266 176.600 0.023 0.000 1.008 23 E CA -2.097 54.346 56.400 0.073 0.000 0.814 23 E CB 0.774 30.458 29.700 -0.027 0.000 1.098 23 E HN 0.367 nan 8.360 nan 0.000 0.407 24 P HA 0.061 nan 4.420 nan 0.000 0.270 24 P C -2.288 174.917 177.300 -0.158 0.000 1.223 24 P CA -1.199 61.884 63.100 -0.028 0.000 0.785 24 P CB 0.593 32.344 31.700 0.086 0.000 0.923 25 P HA -0.086 nan 4.420 nan 0.000 0.218 25 P C 1.125 178.292 177.300 -0.222 0.000 1.148 25 P CA 1.602 64.538 63.100 -0.273 0.000 0.822 25 P CB -0.290 31.164 31.700 -0.409 0.000 0.784 26 F N -1.574 118.107 119.950 -0.448 0.000 2.797 26 F HA 0.189 4.717 4.527 0.001 0.000 0.302 26 F C 2.125 177.679 175.800 -0.410 0.000 1.130 26 F CA -0.220 57.453 58.000 -0.545 0.000 1.387 26 F CB -0.093 38.392 39.000 -0.857 0.000 1.107 26 F HN -0.091 nan 8.300 nan 0.000 0.577 27 A N 0.397 123.152 122.820 -0.109 0.000 2.119 27 A HA -0.055 4.265 4.320 0.001 0.000 0.217 27 A C 1.551 179.184 177.584 0.082 0.000 1.153 27 A CA 0.432 52.570 52.037 0.169 0.000 0.692 27 A CB -0.367 18.752 19.000 0.198 0.000 0.799 27 A HN 0.445 nan 8.150 nan 0.000 0.458 28 R N -2.979 117.542 120.500 0.035 0.000 3.953 28 R HA -0.211 4.130 4.340 0.001 0.000 0.340 28 R C 0.901 177.200 176.300 -0.001 0.000 1.195 28 R CA 0.584 56.698 56.100 0.024 0.000 0.929 28 R CB -2.411 27.910 30.300 0.036 0.000 1.402 28 R HN 1.626 nan 8.270 nan 0.000 0.540 29 G N -0.065 108.718 108.800 -0.028 0.000 2.198 29 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 29 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 29 G C 0.462 175.330 174.900 -0.054 0.000 1.042 29 G CA 0.893 45.964 45.100 -0.049 0.000 0.791 29 G HN 0.600 nan 8.290 nan 0.000 0.502 30 T N -2.606 111.911 114.554 -0.062 0.000 3.188 30 T HA 0.461 4.812 4.350 0.001 0.000 0.250 30 T C 2.022 176.668 174.700 -0.091 0.000 1.077 30 T CA 1.061 63.134 62.100 -0.046 0.000 0.967 30 T CB 0.464 69.328 68.868 -0.007 0.000 1.006 30 T HN 2.132 nan 8.240 nan 0.000 0.552 31 G N 2.141 110.813 108.800 -0.213 0.000 2.143 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 31 G C 0.050 174.723 174.900 -0.379 0.000 0.991 31 G CA -0.590 44.340 45.100 -0.283 0.000 0.689 31 G HN 0.530 nan 8.290 nan 0.000 0.522 32 R N 0.154 120.418 120.500 -0.393 0.000 2.296 32 R HA 0.425 4.766 4.340 0.001 0.000 0.327 32 R C -0.558 175.509 176.300 -0.390 0.000 1.137 32 R CA -0.418 55.511 56.100 -0.286 0.000 1.020 32 R CB -0.118 30.142 30.300 -0.066 0.000 1.110 32 R HN 0.408 nan 8.270 nan 0.000 0.499 33 Y N 2.249 122.460 120.300 -0.148 0.000 2.342 33 Y HA 0.333 4.884 4.550 0.001 0.000 0.334 33 Y C 0.025 175.800 175.900 -0.208 0.000 1.067 33 Y CA -0.658 57.398 58.100 -0.073 0.000 1.128 33 Y CB 1.175 39.601 38.460 -0.057 0.000 1.200 33 Y HN 0.336 nan 8.280 nan 0.000 0.464 34 Y N 0.931 121.342 120.300 0.185 0.000 2.468 34 Y HA 0.353 4.904 4.550 0.001 0.000 0.342 34 Y C -0.006 175.931 175.900 0.062 0.000 1.021 34 Y CA -1.642 56.545 58.100 0.145 0.000 1.079 34 Y CB 1.503 40.082 38.460 0.197 0.000 1.226 34 Y HN 0.396 nan 8.280 nan 0.000 0.460 35 K N 2.101 122.617 120.400 0.194 0.000 2.349 35 K HA 0.630 4.951 4.320 0.001 0.000 0.289 35 K C -0.867 175.712 176.600 -0.036 0.000 1.064 35 K CA -0.099 56.175 56.287 -0.021 0.000 0.947 35 K CB 0.125 32.576 32.500 -0.082 0.000 1.007 35 K HN 0.807 nan 8.250 nan 0.000 0.478 36 A N 4.539 127.212 122.820 -0.246 0.000 2.350 36 A HA 0.692 5.013 4.320 0.001 0.000 0.324 36 A C -1.399 176.035 177.584 -0.249 0.000 1.118 36 A CA -0.717 51.271 52.037 -0.082 0.000 0.783 36 A CB 0.544 19.493 19.000 -0.086 0.000 1.236 36 A HN 0.634 nan 8.150 nan 0.000 0.457 37 F N 1.269 121.337 119.950 0.197 0.000 2.499 37 F HA 0.388 4.915 4.527 0.001 0.000 0.333 37 F C 0.493 176.156 175.800 -0.227 0.000 1.138 37 F CA -0.517 57.366 58.000 -0.195 0.000 0.945 37 F CB 2.148 40.800 39.000 -0.580 0.000 1.181 37 F HN 0.549 nan 8.300 nan 0.000 0.435 38 K N 4.660 124.751 120.400 -0.516 0.000 2.278 38 K HA 0.206 4.527 4.320 0.001 0.000 0.289 38 K C 0.939 177.306 176.600 -0.389 0.000 1.080 38 K CA 0.047 55.745 56.287 -0.982 0.000 0.934 38 K CB 0.458 32.093 32.500 -1.442 0.000 1.093 38 K HN 0.916 nan 8.250 nan 0.000 0.459 39 I N 2.996 123.402 120.570 -0.274 0.000 2.333 39 I HA -0.126 4.044 4.170 0.001 0.000 0.246 39 I C 0.256 176.229 176.117 -0.240 0.000 1.106 39 I CA 1.023 62.222 61.300 -0.167 0.000 1.411 39 I CB 0.399 38.163 38.000 -0.393 0.000 1.082 39 I HN 0.669 nan 8.210 nan 0.000 0.420 40 T N -2.206 112.170 114.554 -0.296 0.000 2.864 40 T HA 0.308 4.659 4.350 0.001 0.000 0.299 40 T C -0.942 173.614 174.700 -0.240 0.000 1.166 40 T CA -0.915 61.066 62.100 -0.199 0.000 1.007 40 T CB 1.197 70.005 68.868 -0.100 0.000 1.219 40 T HN -0.145 nan 8.240 nan 0.000 0.506 41 D N 1.872 122.175 120.400 -0.161 0.000 2.586 41 D HA 0.133 4.774 4.640 0.001 0.000 0.234 41 D C 0.973 177.214 176.300 -0.098 0.000 1.132 41 D CA 0.710 54.630 54.000 -0.134 0.000 0.860 41 D CB 0.130 40.889 40.800 -0.068 0.000 1.159 41 D HN 0.583 nan 8.370 nan 0.000 0.490 42 R N 0.531 120.988 120.500 -0.070 0.000 3.922 42 R HA -0.203 4.138 4.340 0.001 0.000 0.447 42 R C -0.231 176.108 176.300 0.064 0.000 1.035 42 R CA 0.677 56.820 56.100 0.072 0.000 1.289 42 R CB -2.235 28.114 30.300 0.082 0.000 1.906 42 R HN 0.557 nan 8.270 nan 0.000 0.540 43 I N 0.189 120.680 120.570 -0.132 0.000 2.406 43 I HA 0.366 4.537 4.170 0.001 0.000 0.290 43 I C -0.235 175.720 176.117 -0.271 0.000 0.999 43 I CA -0.606 60.652 61.300 -0.071 0.000 1.124 43 I CB 1.178 39.153 38.000 -0.041 0.000 1.289 43 I HN -0.122 nan 8.210 nan 0.000 0.441 44 W N 6.525 127.820 121.300 -0.008 0.000 2.736 44 W HA 0.587 5.248 4.660 0.001 0.000 0.335 44 W C -0.684 175.840 176.519 0.008 0.000 1.059 44 W CA -0.577 56.760 57.345 -0.014 0.000 1.226 44 W CB 1.493 30.929 29.460 -0.041 0.000 1.416 44 W HN 0.072 nan 8.180 nan 0.000 0.505 45 I N 4.530 125.286 120.570 0.310 0.000 2.362 45 I HA 0.357 4.527 4.170 0.001 0.000 0.289 45 I C -0.412 175.919 176.117 0.357 0.000 0.994 45 I CA -1.112 60.373 61.300 0.309 0.000 1.158 45 I CB 0.937 39.147 38.000 0.350 0.000 1.315 45 I HN 0.360 nan 8.210 nan 0.000 0.451 46 I N 8.389 129.053 120.570 0.156 0.000 2.371 46 I HA 0.225 4.396 4.170 0.001 0.000 0.282 46 I C -1.872 174.367 176.117 0.203 0.000 1.031 46 I CA -1.541 59.844 61.300 0.142 0.000 1.180 46 I CB 1.743 39.604 38.000 -0.232 0.000 1.336 46 I HN 0.275 nan 8.210 nan 0.000 0.467 47 P HA 0.164 nan 4.420 nan 0.000 0.228 47 P C -0.499 176.740 177.300 -0.102 0.000 1.748 47 P CA 0.284 63.401 63.100 0.028 0.000 0.909 47 P CB -0.093 31.719 31.700 0.186 0.000 1.882 48 E N 0.339 120.555 120.200 0.027 0.000 2.369 48 E HA 0.402 4.753 4.350 0.001 0.000 0.270 48 E C -0.081 176.605 176.600 0.144 0.000 0.909 48 E CA -1.149 55.306 56.400 0.091 0.000 0.775 48 E CB 1.639 31.509 29.700 0.284 0.000 1.270 48 E HN 0.005 nan 8.360 nan 0.000 0.445 49 R N 1.086 121.650 120.500 0.106 0.000 2.623 49 R HA 0.038 4.379 4.340 0.001 0.000 0.271 49 R C -0.566 175.872 176.300 0.230 0.000 1.043 49 R CA 0.057 56.264 56.100 0.178 0.000 1.083 49 R CB -0.079 30.276 30.300 0.091 0.000 0.974 49 R HN 0.547 nan 8.270 nan 0.000 0.436 50 Y N 2.101 122.499 120.300 0.163 0.000 2.539 50 Y HA -0.008 4.542 4.550 0.001 0.000 0.352 50 Y C 1.014 177.003 175.900 0.149 0.000 1.004 50 Y CA 0.314 58.447 58.100 0.056 0.000 1.278 50 Y CB 0.507 39.019 38.460 0.086 0.000 1.136 50 Y HN 0.632 nan 8.280 nan 0.000 0.528 51 T N 1.816 116.181 114.554 -0.315 0.000 3.054 51 T HA 0.245 4.596 4.350 0.001 0.000 0.255 51 T C -0.141 174.393 174.700 -0.276 0.000 1.035 51 T CA -0.278 61.765 62.100 -0.095 0.000 0.941 51 T CB -0.662 68.089 68.868 -0.195 0.000 1.026 51 T HN 0.330 nan 8.240 nan 0.000 0.533 52 F N 2.488 122.221 119.950 -0.363 0.000 2.466 52 F HA 0.541 5.069 4.527 0.001 0.000 0.363 52 F C 1.678 177.316 175.800 -0.269 0.000 1.109 52 F CA 0.387 58.181 58.000 -0.345 0.000 1.161 52 F CB 0.409 39.115 39.000 -0.491 0.000 1.117 52 F HN 0.310 nan 8.300 nan 0.000 0.539 53 G N 2.076 110.820 108.800 -0.095 0.000 2.176 53 G HA2 -0.286 3.675 3.960 0.001 0.000 0.232 53 G HA3 -0.286 3.675 3.960 0.001 0.000 0.232 53 G C -0.421 174.258 174.900 -0.369 0.000 0.986 53 G CA -0.595 44.347 45.100 -0.263 0.000 0.643 53 G HN 0.556 nan 8.290 nan 0.000 0.522 54 Y N 0.405 120.715 120.300 0.017 0.000 2.528 54 Y HA 0.665 5.215 4.550 0.001 0.000 0.335 54 Y C 0.769 176.746 175.900 0.129 0.000 1.093 54 Y CA -0.955 57.177 58.100 0.054 0.000 1.134 54 Y CB 1.356 39.796 38.460 -0.033 0.000 1.253 54 Y HN -0.032 nan 8.280 nan 0.000 0.478 55 K N 2.498 123.104 120.400 0.343 0.000 2.110 55 K HA 0.261 4.581 4.320 0.001 0.000 0.263 55 K C -2.052 174.760 176.600 0.353 0.000 0.975 55 K CA -1.726 54.717 56.287 0.259 0.000 0.895 55 K CB 1.090 33.701 32.500 0.185 0.000 1.060 55 K HN 0.274 nan 8.250 nan 0.000 0.448 56 P HA -0.272 nan 4.420 nan 0.000 0.217 56 P C 0.838 178.295 177.300 0.262 0.000 1.151 56 P CA 1.373 64.597 63.100 0.207 0.000 0.849 56 P CB 0.207 31.948 31.700 0.069 0.000 0.787 57 E N -0.860 119.457 120.200 0.195 0.000 2.285 57 E HA -0.146 4.204 4.350 0.001 0.000 0.194 57 E C 0.968 177.664 176.600 0.160 0.000 0.997 57 E CA 0.960 57.446 56.400 0.142 0.000 0.845 57 E CB -1.021 28.723 29.700 0.075 0.000 0.782 57 E HN 0.227 nan 8.360 nan 0.000 0.491 58 D N 0.543 121.084 120.400 0.236 0.000 2.310 58 D HA -0.069 4.572 4.640 0.001 0.000 0.212 58 D C 1.064 177.468 176.300 0.173 0.000 0.965 58 D CA 0.541 54.666 54.000 0.209 0.000 0.879 58 D CB -0.373 40.659 40.800 0.387 0.000 0.921 58 D HN 0.217 nan 8.370 nan 0.000 0.510 59 F N 0.654 120.690 119.950 0.142 0.000 2.699 59 F HA 0.027 4.555 4.527 0.001 0.000 0.298 59 F C 1.083 176.943 175.800 0.101 0.000 1.154 59 F CA 0.276 58.361 58.000 0.142 0.000 1.457 59 F CB -0.067 38.965 39.000 0.054 0.000 1.106 59 F HN -0.213 nan 8.300 nan 0.000 0.585 60 N N 0.857 119.618 118.700 0.102 0.000 2.487 60 N HA 0.059 4.799 4.740 0.001 0.000 0.292 60 N C -0.127 175.129 175.510 -0.423 0.000 1.108 60 N CA -0.485 52.524 53.050 -0.067 0.000 0.956 60 N CB 1.001 39.469 38.487 -0.032 0.000 1.176 60 N HN -0.149 nan 8.380 nan 0.000 0.484 61 K N 1.366 121.532 120.400 -0.391 0.000 2.402 61 K HA 0.059 4.380 4.320 0.001 0.000 0.285 61 K C -0.356 176.021 176.600 -0.372 0.000 1.054 61 K CA 0.316 56.265 56.287 -0.563 0.000 1.001 61 K CB 0.149 32.573 32.500 -0.127 0.000 0.946 61 K HN 0.529 nan 8.250 nan 0.000 0.473 62 S N 1.580 117.012 115.700 -0.447 0.000 2.689 62 S HA 0.191 4.662 4.470 0.001 0.000 0.306 62 S C 0.887 175.379 174.600 -0.180 0.000 1.104 62 S CA -0.287 57.758 58.200 -0.258 0.000 0.973 62 S CB 1.138 64.182 63.200 -0.259 0.000 1.121 62 S HN 0.570 nan 8.310 nan 0.000 0.523 63 S N 0.892 116.521 115.700 -0.119 0.000 2.641 63 S HA 0.240 4.710 4.470 0.001 0.000 0.239 63 S C 0.752 175.314 174.600 -0.064 0.000 0.972 63 S CA 0.223 58.377 58.200 -0.077 0.000 0.954 63 S CB -0.917 62.247 63.200 -0.060 0.000 0.767 63 S HN 0.929 nan 8.310 nan 0.000 0.539 64 G N 0.597 109.339 108.800 -0.097 0.000 2.714 64 G HA2 0.703 4.664 3.960 0.001 0.000 0.292 64 G HA3 0.703 4.664 3.960 0.001 0.000 0.292 64 G C -0.948 173.906 174.900 -0.077 0.000 1.308 64 G CA -1.087 43.967 45.100 -0.075 0.000 0.964 64 G HN 0.511 nan 8.290 nan 0.000 0.484 65 I N -3.679 116.868 120.570 -0.038 0.000 2.934 65 I HA 0.655 4.826 4.170 0.001 0.000 0.306 65 I C -0.086 175.977 176.117 -0.090 0.000 1.110 65 I CA -1.089 60.218 61.300 0.010 0.000 1.019 65 I CB 1.772 39.859 38.000 0.146 0.000 1.227 65 I HN 0.418 nan 8.210 nan 0.000 0.434 66 F N 0.394 120.419 119.950 0.125 0.000 2.147 66 F HA 0.225 4.752 4.527 0.001 0.000 0.291 66 F C 0.815 176.629 175.800 0.024 0.000 1.093 66 F CA 0.863 58.913 58.000 0.083 0.000 1.263 66 F CB 0.142 39.204 39.000 0.103 0.000 1.036 66 F HN 0.446 nan 8.300 nan 0.000 0.481 67 N N -0.122 118.698 118.700 0.200 0.000 2.258 67 N HA 0.257 4.998 4.740 0.001 0.000 0.299 67 N C 0.033 175.537 175.510 -0.010 0.000 1.047 67 N CA -0.492 52.595 53.050 0.062 0.000 0.814 67 N CB 1.561 40.084 38.487 0.060 0.000 1.413 67 N HN 0.082 nan 8.380 nan 0.000 0.478 68 R N 0.073 120.489 120.500 -0.141 0.000 2.323 68 R HA 0.078 4.418 4.340 0.001 0.000 0.198 68 R C -0.305 175.964 176.300 -0.052 0.000 0.988 68 R CA 0.533 56.483 56.100 -0.249 0.000 1.041 68 R CB 0.282 30.172 30.300 -0.684 0.000 0.926 68 R HN 0.467 nan 8.270 nan 0.000 0.476 69 D N 0.372 120.757 120.400 -0.025 0.000 2.392 69 D HA 0.058 4.699 4.640 0.001 0.000 0.206 69 D C 0.163 176.460 176.300 -0.006 0.000 1.046 69 D CA 0.482 54.474 54.000 -0.014 0.000 0.865 69 D CB 0.788 41.564 40.800 -0.039 0.000 0.969 69 D HN -0.074 nan 8.370 nan 0.000 0.509 70 V N 1.371 121.295 119.914 0.016 0.000 2.513 70 V HA 0.185 4.306 4.120 0.001 0.000 0.299 70 V C 0.350 176.474 176.094 0.050 0.000 1.035 70 V CA -0.934 61.376 62.300 0.017 0.000 0.889 70 V CB 2.110 33.937 31.823 0.007 0.000 0.988 70 V HN 0.085 nan 8.190 nan 0.000 0.440 71 C N 4.222 123.550 119.300 0.047 0.000 2.573 71 C HA 0.187 4.648 4.460 0.001 0.000 0.369 71 C C 0.893 175.924 174.990 0.067 0.000 1.205 71 C CA -0.554 58.506 59.018 0.070 0.000 1.535 71 C CB -1.781 25.996 27.740 0.063 0.000 2.159 71 C HN 0.792 nan 8.230 nan 0.000 0.558 72 E N 2.182 122.431 120.200 0.081 0.000 2.152 72 E HA 0.131 4.481 4.350 0.001 0.000 0.285 72 E C -0.792 175.823 176.600 0.025 0.000 1.043 72 E CA -0.071 56.328 56.400 -0.001 0.000 0.839 72 E CB 0.845 30.545 29.700 -0.000 0.000 1.069 72 E HN 0.665 nan 8.360 nan 0.000 0.399 73 Y N 4.011 124.188 120.300 -0.206 0.000 2.335 73 Y HA 0.236 4.786 4.550 0.001 0.000 0.339 73 Y C -1.350 174.353 175.900 -0.328 0.000 0.987 73 Y CA -0.778 57.225 58.100 -0.161 0.000 1.140 73 Y CB 0.456 38.812 38.460 -0.173 0.000 1.173 73 Y HN 0.373 nan 8.280 nan 0.000 0.486 74 Y N 3.972 123.867 120.300 -0.675 0.000 2.387 74 Y HA 0.456 5.007 4.550 0.001 0.000 0.336 74 Y C -0.366 175.006 175.900 -0.880 0.000 1.067 74 Y CA -0.787 56.977 58.100 -0.561 0.000 1.114 74 Y CB 1.578 39.887 38.460 -0.251 0.000 1.208 74 Y HN 0.547 nan 8.280 nan 0.000 0.458 75 D N 3.069 123.239 120.400 -0.385 0.000 2.312 75 D HA 0.229 4.870 4.640 0.001 0.000 0.229 75 D C -2.519 173.760 176.300 -0.034 0.000 1.337 75 D CA -1.730 52.081 54.000 -0.315 0.000 0.964 75 D CB 1.704 42.283 40.800 -0.368 0.000 1.456 75 D HN 0.143 nan 8.370 nan 0.000 0.547 76 P HA 0.068 nan 4.420 nan 0.000 0.226 76 P C 0.244 177.563 177.300 0.031 0.000 1.153 76 P CA 0.624 63.768 63.100 0.073 0.000 0.777 76 P CB 0.459 32.191 31.700 0.053 0.000 0.794 77 D N -2.569 117.855 120.400 0.039 0.000 2.342 77 D HA 0.015 4.656 4.640 0.001 0.000 0.221 77 D C -0.063 176.292 176.300 0.092 0.000 1.101 77 D CA -0.156 53.868 54.000 0.040 0.000 0.837 77 D CB -0.703 40.115 40.800 0.031 0.000 0.938 77 D HN 0.180 nan 8.370 nan 0.000 0.508 78 Y N 1.169 121.468 120.300 -0.002 0.000 2.359 78 Y HA 0.201 4.752 4.550 0.001 0.000 0.334 78 Y C 0.891 176.789 175.900 -0.004 0.000 1.058 78 Y CA -0.498 57.620 58.100 0.030 0.000 1.244 78 Y CB 0.234 38.726 38.460 0.052 0.000 1.187 78 Y HN -0.042 nan 8.280 nan 0.000 0.510 79 L N 4.678 125.619 121.223 -0.471 0.000 3.717 79 L HA -0.375 3.965 4.340 0.001 0.000 0.411 79 L C 0.728 177.474 176.870 -0.207 0.000 1.233 79 L CA 0.739 55.338 54.840 -0.402 0.000 0.917 79 L CB -1.310 40.475 42.059 -0.457 0.000 1.902 79 L HN 0.812 nan 8.230 nan 0.000 0.894 80 N N -1.664 116.951 118.700 -0.141 0.000 2.373 80 N HA 0.032 4.773 4.740 0.001 0.000 0.181 80 N C 0.579 176.039 175.510 -0.083 0.000 1.082 80 N CA 0.851 53.845 53.050 -0.093 0.000 0.885 80 N CB 0.586 39.038 38.487 -0.058 0.000 0.977 80 N HN 0.383 nan 8.380 nan 0.000 0.462 81 T N -0.749 113.742 114.554 -0.105 0.000 2.906 81 T HA 0.319 4.669 4.350 0.001 0.000 0.295 81 T C 0.318 174.933 174.700 -0.142 0.000 1.075 81 T CA -0.583 61.466 62.100 -0.085 0.000 1.005 81 T CB 1.333 70.173 68.868 -0.047 0.000 1.136 81 T HN -0.186 nan 8.240 nan 0.000 0.498 82 N N 1.730 120.370 118.700 -0.100 0.000 2.149 82 N HA -0.087 4.654 4.740 0.001 0.000 0.188 82 N C 1.083 176.513 175.510 -0.135 0.000 1.019 82 N CA 1.485 54.450 53.050 -0.143 0.000 0.857 82 N CB -0.255 38.284 38.487 0.087 0.000 0.997 82 N HN 0.592 nan 8.380 nan 0.000 0.426 83 D N 0.453 120.818 120.400 -0.058 0.000 2.117 83 D HA -0.085 4.555 4.640 0.001 0.000 0.197 83 D C 1.755 178.013 176.300 -0.070 0.000 0.987 83 D CA 1.066 55.044 54.000 -0.036 0.000 0.829 83 D CB -0.056 40.738 40.800 -0.011 0.000 0.961 83 D HN 0.299 nan 8.370 nan 0.000 0.460 84 K N 0.349 120.685 120.400 -0.106 0.000 2.097 84 K HA -0.034 4.286 4.320 0.001 0.000 0.205 84 K C 1.964 178.464 176.600 -0.166 0.000 1.050 84 K CA 0.797 57.007 56.287 -0.128 0.000 0.938 84 K CB 0.064 32.467 32.500 -0.163 0.000 0.718 84 K HN 0.062 nan 8.250 nan 0.000 0.442 85 K N 0.722 120.956 120.400 -0.277 0.000 2.147 85 K HA -0.126 4.195 4.320 0.001 0.000 0.205 85 K C 1.890 178.382 176.600 -0.181 0.000 1.049 85 K CA 0.989 57.064 56.287 -0.353 0.000 0.936 85 K CB -0.101 31.909 32.500 -0.816 0.000 0.722 85 K HN 0.227 nan 8.250 nan 0.000 0.446 86 N N 1.218 119.830 118.700 -0.146 0.000 2.171 86 N HA -0.106 4.635 4.740 0.001 0.000 0.184 86 N C 1.835 177.350 175.510 0.008 0.000 1.021 86 N CA 0.717 53.761 53.050 -0.010 0.000 0.854 86 N CB 0.087 38.593 38.487 0.031 0.000 0.994 86 N HN 0.088 nan 8.380 nan 0.000 0.426 87 I N 0.494 121.070 120.570 0.009 0.000 2.208 87 I HA -0.287 3.883 4.170 0.001 0.000 0.245 87 I C 2.154 178.307 176.117 0.061 0.000 1.097 87 I CA 1.109 62.424 61.300 0.024 0.000 1.363 87 I CB -0.436 37.580 38.000 0.027 0.000 1.051 87 I HN 0.118 nan 8.210 nan 0.000 0.413 88 F N 1.450 121.373 119.950 -0.046 0.000 2.065 88 F HA -0.271 4.256 4.527 0.001 0.000 0.298 88 F C 2.294 178.110 175.800 0.027 0.000 1.112 88 F CA 1.802 59.810 58.000 0.014 0.000 1.212 88 F CB -0.280 38.720 39.000 -0.001 0.000 0.975 88 F HN -0.108 nan 8.300 nan 0.000 0.476 89 L N -0.382 120.924 121.223 0.139 0.000 2.012 89 L HA -0.260 4.081 4.340 0.001 0.000 0.210 89 L C 2.586 179.357 176.870 -0.165 0.000 1.073 89 L CA 1.210 56.046 54.840 -0.007 0.000 0.748 89 L CB -0.830 41.196 42.059 -0.055 0.000 0.891 89 L HN 0.193 nan 8.230 nan 0.000 0.431 90 Q N -0.671 119.043 119.800 -0.145 0.000 2.167 90 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 90 Q C 2.208 178.142 176.000 -0.111 0.000 0.970 90 Q CA 1.771 57.482 55.803 -0.154 0.000 0.855 90 Q CB -0.717 27.958 28.738 -0.106 0.000 0.911 90 Q HN 0.510 nan 8.270 nan 0.000 0.438 91 T N 1.288 115.780 114.554 -0.103 0.000 2.777 91 T HA -0.069 4.282 4.350 0.001 0.000 0.266 91 T C 1.854 176.503 174.700 -0.085 0.000 1.040 91 T CA 0.985 63.026 62.100 -0.097 0.000 1.141 91 T CB -0.027 68.770 68.868 -0.118 0.000 0.868 91 T HN 0.106 nan 8.240 nan 0.000 0.444 92 M N 0.671 120.188 119.600 -0.138 0.000 2.159 92 M HA 0.102 4.583 4.480 0.001 0.000 0.263 92 M C 2.293 178.632 176.300 0.065 0.000 1.063 92 M CA 1.141 56.420 55.300 -0.035 0.000 1.110 92 M CB -1.221 31.328 32.600 -0.084 0.000 1.374 92 M HN 0.262 nan 8.290 nan 0.000 0.411 93 I N -0.199 120.330 120.570 -0.068 0.000 2.286 93 I HA -0.310 3.861 4.170 0.001 0.000 0.248 93 I C 2.569 178.698 176.117 0.020 0.000 1.115 93 I CA 1.202 62.455 61.300 -0.080 0.000 1.392 93 I CB -0.337 37.527 38.000 -0.226 0.000 1.065 93 I HN 0.315 nan 8.210 nan 0.000 0.418 94 K N 1.170 121.576 120.400 0.010 0.000 2.057 94 K HA -0.131 4.190 4.320 0.001 0.000 0.206 94 K C 2.143 178.802 176.600 0.099 0.000 1.050 94 K CA 1.187 57.503 56.287 0.048 0.000 0.935 94 K CB 0.009 32.535 32.500 0.043 0.000 0.715 94 K HN 0.240 nan 8.250 nan 0.000 0.439 95 L N -0.138 121.144 121.223 0.098 0.000 2.093 95 L HA -0.130 4.210 4.340 0.001 0.000 0.208 95 L C 2.184 179.069 176.870 0.024 0.000 1.085 95 L CA 1.015 55.900 54.840 0.074 0.000 0.755 95 L CB -0.373 41.699 42.059 0.022 0.000 0.904 95 L HN 0.132 nan 8.230 nan 0.000 0.435 96 F N 0.498 120.417 119.950 -0.052 0.000 2.216 96 F HA -0.181 4.346 4.527 0.001 0.000 0.300 96 F C 2.440 178.227 175.800 -0.022 0.000 1.085 96 F CA 1.207 59.177 58.000 -0.050 0.000 1.326 96 F CB -0.364 38.600 39.000 -0.059 0.000 1.027 96 F HN 0.149 nan 8.300 nan 0.000 0.497 97 N N -0.046 118.744 118.700 0.151 0.000 2.244 97 N HA -0.148 4.593 4.740 0.001 0.000 0.183 97 N C 1.972 177.521 175.510 0.066 0.000 1.016 97 N CA 0.795 53.897 53.050 0.086 0.000 0.866 97 N CB -0.361 38.159 38.487 0.055 0.000 0.980 97 N HN 0.240 nan 8.380 nan 0.000 0.430 98 R N 0.865 121.404 120.500 0.065 0.000 2.092 98 R HA 0.068 4.409 4.340 0.001 0.000 0.231 98 R C 2.084 178.448 176.300 0.107 0.000 1.119 98 R CA 0.860 57.002 56.100 0.071 0.000 0.970 98 R CB -0.203 30.142 30.300 0.076 0.000 0.864 98 R HN 0.128 nan 8.270 nan 0.000 0.440 99 I N 1.355 121.934 120.570 0.014 0.000 2.202 99 I HA -0.271 3.899 4.170 0.001 0.000 0.242 99 I C 2.041 178.218 176.117 0.100 0.000 1.091 99 I CA 1.730 63.016 61.300 -0.023 0.000 1.368 99 I CB -0.220 37.638 38.000 -0.236 0.000 1.058 99 I HN 0.235 nan 8.210 nan 0.000 0.410 100 K N 0.829 121.269 120.400 0.065 0.000 2.525 100 K HA -0.002 4.319 4.320 0.001 0.000 0.192 100 K C 1.655 178.294 176.600 0.066 0.000 1.029 100 K CA 1.130 57.460 56.287 0.072 0.000 1.029 100 K CB -0.275 32.264 32.500 0.065 0.000 0.814 100 K HN 0.290 nan 8.250 nan 0.000 0.503 101 S N -0.107 115.641 115.700 0.081 0.000 2.561 101 S HA 0.047 4.518 4.470 0.001 0.000 0.225 101 S C 0.205 174.792 174.600 -0.021 0.000 0.977 101 S CA -0.166 58.054 58.200 0.034 0.000 0.926 101 S CB -0.131 63.090 63.200 0.034 0.000 0.769 101 S HN 0.288 nan 8.310 nan 0.000 0.533 102 K N 0.606 120.996 120.400 -0.017 0.000 2.426 102 K HA 0.422 4.743 4.320 0.001 0.000 0.251 102 K C -2.521 174.064 176.600 -0.026 0.000 0.941 102 K CA -2.495 53.712 56.287 -0.133 0.000 0.808 102 K CB 1.947 34.145 32.500 -0.503 0.000 1.265 102 K HN -0.257 nan 8.250 nan 0.000 0.432 103 P HA -0.193 nan 4.420 nan 0.000 0.216 103 P C 1.163 178.494 177.300 0.051 0.000 1.150 103 P CA 0.754 63.855 63.100 0.001 0.000 0.837 103 P CB 0.245 31.932 31.700 -0.022 0.000 0.786 104 L N -0.095 121.163 121.223 0.059 0.000 1.989 104 L HA -0.061 4.279 4.340 0.001 0.000 0.211 104 L C 2.299 179.315 176.870 0.243 0.000 1.071 104 L CA 2.532 57.457 54.840 0.141 0.000 0.749 104 L CB -1.676 40.464 42.059 0.135 0.000 0.890 104 L HN -0.029 nan 8.230 nan 0.000 0.431 105 G N -1.490 107.481 108.800 0.285 0.000 2.422 105 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 105 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 105 G C 1.519 176.477 174.900 0.096 0.000 1.146 105 G CA 0.756 45.977 45.100 0.200 0.000 0.769 105 G HN 0.542 nan 8.290 nan 0.000 0.547 106 E N 0.143 120.403 120.200 0.100 0.000 2.077 106 E HA -0.100 4.251 4.350 0.001 0.000 0.193 106 E C 2.413 179.046 176.600 0.056 0.000 0.989 106 E CA 0.851 57.287 56.400 0.061 0.000 0.800 106 E CB -0.045 29.685 29.700 0.050 0.000 0.746 106 E HN 0.303 nan 8.360 nan 0.000 0.452 107 K N 0.250 120.709 120.400 0.099 0.000 2.057 107 K HA -0.169 4.152 4.320 0.001 0.000 0.207 107 K C 2.280 178.906 176.600 0.044 0.000 1.049 107 K CA 0.868 57.229 56.287 0.124 0.000 0.931 107 K CB -0.261 32.374 32.500 0.224 0.000 0.714 107 K HN 0.148 nan 8.250 nan 0.000 0.440 108 L N 1.759 122.984 121.223 0.004 0.000 2.013 108 L HA -0.203 4.137 4.340 0.001 0.000 0.212 108 L C 2.018 178.746 176.870 -0.237 0.000 1.073 108 L CA 1.568 56.197 54.840 -0.352 0.000 0.753 108 L CB -0.399 41.499 42.059 -0.269 0.000 0.890 108 L HN 0.134 nan 8.230 nan 0.000 0.432 109 L N -0.406 120.752 121.223 -0.108 0.000 2.027 109 L HA -0.199 4.142 4.340 0.001 0.000 0.206 109 L C 2.652 179.506 176.870 -0.028 0.000 1.074 109 L CA 1.783 56.593 54.840 -0.050 0.000 0.745 109 L CB -0.822 41.243 42.059 0.009 0.000 0.898 109 L HN 0.491 nan 8.230 nan 0.000 0.433 110 E N -0.399 119.790 120.200 -0.018 0.000 2.208 110 E HA -0.204 4.147 4.350 0.001 0.000 0.193 110 E C 2.142 178.733 176.600 -0.016 0.000 0.988 110 E CA 0.827 57.222 56.400 -0.009 0.000 0.828 110 E CB -0.149 29.554 29.700 0.004 0.000 0.763 110 E HN 0.425 nan 8.360 nan 0.000 0.478 111 M N 0.958 120.534 119.600 -0.041 0.000 2.086 111 M HA -0.071 4.409 4.480 0.001 0.000 0.261 111 M C 2.469 178.773 176.300 0.007 0.000 1.067 111 M CA 1.213 56.500 55.300 -0.022 0.000 1.116 111 M CB -0.678 31.828 32.600 -0.155 0.000 1.348 111 M HN 0.170 nan 8.290 nan 0.000 0.407 112 I N 0.170 120.713 120.570 -0.045 0.000 2.179 112 I HA -0.297 3.874 4.170 0.001 0.000 0.242 112 I C 2.367 178.484 176.117 -0.001 0.000 1.088 112 I CA 1.183 62.472 61.300 -0.018 0.000 1.357 112 I CB -0.321 37.658 38.000 -0.035 0.000 1.051 112 I HN 0.171 nan 8.210 nan 0.000 0.409 113 I N 0.753 121.321 120.570 -0.004 0.000 2.179 113 I HA -0.309 3.862 4.170 0.001 0.000 0.242 113 I C 1.960 178.059 176.117 -0.031 0.000 1.088 113 I CA 1.467 62.762 61.300 -0.008 0.000 1.357 113 I CB -0.445 37.548 38.000 -0.011 0.000 1.051 113 I HN 0.303 nan 8.210 nan 0.000 0.409 114 N N 0.662 119.336 118.700 -0.043 0.000 2.422 114 N HA 0.010 4.750 4.740 0.001 0.000 0.181 114 N C 1.304 176.737 175.510 -0.129 0.000 1.080 114 N CA 0.604 53.606 53.050 -0.080 0.000 0.893 114 N CB 0.135 38.582 38.487 -0.066 0.000 0.973 114 N HN 0.296 nan 8.380 nan 0.000 0.456 115 G N 2.165 110.890 108.800 -0.124 0.000 3.401 115 G HA2 0.242 4.203 3.960 0.001 0.000 0.251 115 G HA3 0.242 4.203 3.960 0.001 0.000 0.251 115 G C 0.610 175.374 174.900 -0.228 0.000 0.960 115 G CA -0.444 44.475 45.100 -0.302 0.000 1.900 115 G HN 0.269 nan 8.290 nan 0.000 0.645 116 I N -1.702 118.782 120.570 -0.144 0.000 2.752 116 I HA 0.285 4.456 4.170 0.001 0.000 0.287 116 I C -2.293 173.858 176.117 0.056 0.000 1.188 116 I CA -1.929 59.348 61.300 -0.038 0.000 1.427 116 I CB 0.349 38.307 38.000 -0.070 0.000 1.365 116 I HN -0.079 nan 8.210 nan 0.000 0.585 117 P HA -0.025 nan 4.420 nan 0.000 0.267 117 P C -0.977 176.450 177.300 0.210 0.000 1.200 117 P CA 0.209 63.396 63.100 0.146 0.000 0.772 117 P CB 0.211 31.992 31.700 0.134 0.000 0.855 118 Y N 2.604 122.929 120.300 0.042 0.000 2.597 118 Y HA 0.050 4.601 4.550 0.002 0.000 0.336 118 Y C 0.580 176.468 175.900 -0.019 0.000 1.216 118 Y CA 0.156 58.133 58.100 -0.206 0.000 1.463 118 Y CB 0.138 38.517 38.460 -0.136 0.000 1.303 118 Y HN 0.179 nan 8.280 nan 0.000 0.576 119 L N 7.419 128.358 121.223 -0.474 0.000 2.437 119 L HA 0.333 4.673 4.340 0.001 0.000 0.243 119 L C 0.644 177.564 176.870 0.084 0.000 1.346 119 L CA 0.342 55.015 54.840 -0.278 0.000 1.233 119 L CB -1.385 40.243 42.059 -0.718 0.000 1.436 119 L HN 0.902 nan 8.230 nan 0.000 0.416 120 G N -0.174 108.794 108.800 0.280 0.000 2.335 120 G HA2 0.309 4.270 3.960 0.001 0.000 0.291 120 G HA3 0.309 4.270 3.960 0.001 0.000 0.291 120 G C -2.230 172.632 174.900 -0.064 0.000 1.261 120 G CA -0.357 44.892 45.100 0.248 0.000 0.871 120 G HN 0.165 nan 8.290 nan 0.000 0.491 121 D N -2.336 117.836 120.400 -0.380 0.000 2.692 121 D HA 0.347 4.988 4.640 0.001 0.000 0.303 121 D C 1.426 177.184 176.300 -0.904 0.000 1.278 121 D CA -0.327 53.227 54.000 -0.743 0.000 0.852 121 D CB 1.347 41.961 40.800 -0.311 0.000 1.375 121 D HN 0.506 nan 8.370 nan 0.000 0.453 122 R N 0.226 120.305 120.500 -0.702 0.000 2.189 122 R HA 0.096 4.437 4.340 0.001 0.000 0.218 122 R C 1.144 177.347 176.300 -0.162 0.000 1.074 122 R CA 1.013 56.926 56.100 -0.312 0.000 0.991 122 R CB 0.011 30.202 30.300 -0.181 0.000 0.883 122 R HN 0.147 nan 8.270 nan 0.000 0.457 123 R N 0.905 121.310 120.500 -0.158 0.000 2.275 123 R HA 0.166 4.506 4.340 0.001 0.000 0.199 123 R C 0.046 176.312 176.300 -0.055 0.000 0.989 123 R CA 0.095 56.147 56.100 -0.082 0.000 1.016 123 R CB 0.366 30.629 30.300 -0.062 0.000 0.918 123 R HN -0.025 nan 8.270 nan 0.000 0.473 124 V N 3.737 123.612 119.914 -0.065 0.000 2.555 124 V HA 0.112 4.233 4.120 0.001 0.000 0.286 124 V C -2.007 174.091 176.094 0.007 0.000 1.044 124 V CA -1.741 60.553 62.300 -0.010 0.000 1.026 124 V CB 0.876 32.717 31.823 0.030 0.000 0.981 124 V HN -0.003 nan 8.190 nan 0.000 0.480 125 P HA 0.120 nan 4.420 nan 0.000 0.266 125 P C 1.050 178.356 177.300 0.011 0.000 1.195 125 P CA -0.035 63.067 63.100 0.004 0.000 0.768 125 P CB 0.486 32.184 31.700 -0.003 0.000 0.838 126 L N 1.859 123.082 121.223 0.001 0.000 2.081 126 L HA -0.239 4.102 4.340 0.001 0.000 0.212 126 L C 1.515 178.365 176.870 -0.033 0.000 1.080 126 L CA 1.744 56.581 54.840 -0.005 0.000 0.754 126 L CB -0.843 41.202 42.059 -0.024 0.000 0.893 126 L HN 0.395 nan 8.230 nan 0.000 0.433 127 E N -0.291 119.881 120.200 -0.047 0.000 2.511 127 E HA 0.025 4.376 4.350 0.001 0.000 0.196 127 E C -0.034 176.496 176.600 -0.116 0.000 1.066 127 E CA 0.349 56.702 56.400 -0.079 0.000 0.871 127 E CB 0.025 29.692 29.700 -0.056 0.000 0.863 127 E HN 0.488 nan 8.360 nan 0.000 0.520 128 E N -0.442 119.702 120.200 -0.094 0.000 2.288 128 E HA 0.397 4.748 4.350 0.001 0.000 0.268 128 E C -0.830 175.742 176.600 -0.047 0.000 0.885 128 E CA -0.673 55.684 56.400 -0.072 0.000 0.767 128 E CB 1.577 31.283 29.700 0.010 0.000 1.220 128 E HN -0.004 nan 8.360 nan 0.000 0.427 129 F N 1.556 121.532 119.950 0.043 0.000 2.421 129 F HA 0.377 4.905 4.527 0.001 0.000 0.337 129 F C 0.417 176.219 175.800 0.003 0.000 1.105 129 F CA -0.813 57.190 58.000 0.005 0.000 1.049 129 F CB 1.434 40.394 39.000 -0.066 0.000 1.139 129 F HN 0.282 nan 8.300 nan 0.000 0.479 130 N N 0.803 119.640 118.700 0.228 0.000 2.480 130 N HA 0.147 4.887 4.740 0.001 0.000 0.289 130 N C 0.193 175.754 175.510 0.085 0.000 1.073 130 N CA -0.331 52.791 53.050 0.120 0.000 0.885 130 N CB 1.627 40.166 38.487 0.087 0.000 1.421 130 N HN 0.639 nan 8.380 nan 0.000 0.503 131 T N -0.220 114.379 114.554 0.075 0.000 3.051 131 T HA 0.069 4.420 4.350 0.001 0.000 0.255 131 T C 0.889 175.628 174.700 0.065 0.000 1.085 131 T CA 0.318 62.480 62.100 0.103 0.000 1.109 131 T CB -0.195 68.759 68.868 0.143 0.000 0.921 131 T HN 0.326 nan 8.240 nan 0.000 0.488 132 N N 2.521 121.243 118.700 0.037 0.000 3.105 132 N HA 0.196 4.937 4.740 0.001 0.000 0.309 132 N C -0.345 175.173 175.510 0.013 0.000 1.291 132 N CA -0.444 52.615 53.050 0.015 0.000 1.153 132 N CB -1.040 37.453 38.487 0.009 0.000 1.447 132 N HN 0.778 nan 8.380 nan 0.000 0.555 133 I N -4.190 116.392 120.570 0.020 0.000 2.865 133 I HA 0.588 4.758 4.170 0.001 0.000 0.302 133 I C 0.761 176.885 176.117 0.011 0.000 1.140 133 I CA -1.241 60.065 61.300 0.010 0.000 1.021 133 I CB 1.669 39.671 38.000 0.003 0.000 1.233 133 I HN -0.190 nan 8.210 nan 0.000 0.427 134 A N 2.813 125.633 122.820 0.000 0.000 2.121 134 A HA -0.088 4.233 4.320 0.001 0.000 0.218 134 A C 1.976 179.553 177.584 -0.012 0.000 1.154 134 A CA 1.788 53.817 52.037 -0.012 0.000 0.679 134 A CB -0.839 18.154 19.000 -0.011 0.000 0.795 134 A HN 0.942 nan 8.150 nan 0.000 0.458 135 S N -1.708 114.000 115.700 0.014 0.000 2.593 135 S HA 0.173 4.644 4.470 0.001 0.000 0.217 135 S C 1.181 175.825 174.600 0.073 0.000 0.966 135 S CA 0.783 59.006 58.200 0.038 0.000 0.914 135 S CB 0.238 63.471 63.200 0.055 0.000 0.776 135 S HN 0.194 nan 8.310 nan 0.000 0.523 136 V N 0.546 120.510 119.914 0.082 0.000 2.996 136 V HA 0.233 4.353 4.120 0.001 0.000 0.235 136 V C 0.679 176.889 176.094 0.193 0.000 1.205 136 V CA 0.855 63.245 62.300 0.149 0.000 1.225 136 V CB 0.262 32.175 31.823 0.151 0.000 0.995 136 V HN 0.437 nan 8.190 nan 0.000 0.484 137 T N 0.529 115.137 114.554 0.091 0.000 2.885 137 T HA 0.692 5.042 4.350 0.001 0.000 0.285 137 T C -1.141 173.532 174.700 -0.045 0.000 1.019 137 T CA -0.222 61.880 62.100 0.003 0.000 1.010 137 T CB 2.646 71.476 68.868 -0.062 0.000 1.022 137 T HN 0.004 nan 8.240 nan 0.000 0.466 138 V N 2.847 122.704 119.914 -0.094 0.000 2.709 138 V HA 0.487 4.608 4.120 0.001 0.000 0.308 138 V C -1.226 174.787 176.094 -0.134 0.000 1.062 138 V CA -0.974 61.259 62.300 -0.113 0.000 0.901 138 V CB 2.178 33.916 31.823 -0.142 0.000 1.003 138 V HN 0.819 nan 8.190 nan 0.000 0.425 139 N N 4.572 123.221 118.700 -0.085 0.000 2.518 139 N HA 0.416 5.157 4.740 0.001 0.000 0.283 139 N C -0.728 174.749 175.510 -0.054 0.000 1.119 139 N CA -0.306 52.712 53.050 -0.053 0.000 0.983 139 N CB 1.496 39.999 38.487 0.026 0.000 1.139 139 N HN 0.760 nan 8.380 nan 0.000 0.465 140 K N 0.211 120.554 120.400 -0.095 0.000 2.259 140 K HA 0.533 4.854 4.320 0.001 0.000 0.252 140 K C -0.962 175.562 176.600 -0.127 0.000 0.936 140 K CA -0.900 55.315 56.287 -0.119 0.000 0.810 140 K CB 1.570 33.954 32.500 -0.193 0.000 1.143 140 K HN 0.200 nan 8.250 nan 0.000 0.427 141 L N 4.573 125.669 121.223 -0.212 0.000 2.276 141 L HA 0.326 4.667 4.340 0.001 0.000 0.286 141 L C 0.216 176.946 176.870 -0.233 0.000 1.061 141 L CA -0.217 54.427 54.840 -0.327 0.000 0.807 141 L CB 0.963 42.600 42.059 -0.703 0.000 1.177 141 L HN 0.923 nan 8.230 nan 0.000 0.429 142 I N -0.210 120.251 120.570 -0.182 0.000 4.082 142 I HA 0.347 4.517 4.170 0.001 0.000 0.337 142 I C 0.362 176.404 176.117 -0.125 0.000 1.352 142 I CA -0.217 61.002 61.300 -0.136 0.000 1.097 142 I CB 0.314 38.254 38.000 -0.101 0.000 1.048 142 I HN 0.425 nan 8.210 nan 0.000 0.393 143 S N 2.595 118.206 115.700 -0.148 0.000 2.576 143 S HA 0.230 4.701 4.470 0.001 0.000 0.276 143 S C 0.122 174.651 174.600 -0.118 0.000 1.339 143 S CA -0.458 57.668 58.200 -0.123 0.000 1.039 143 S CB 0.233 63.355 63.200 -0.130 0.000 0.902 143 S HN 0.357 nan 8.310 nan 0.000 0.516 144 N N 2.833 121.480 118.700 -0.087 0.000 2.454 144 N HA 0.171 4.912 4.740 0.001 0.000 0.254 144 N C -2.682 172.781 175.510 -0.078 0.000 1.228 144 N CA -1.293 51.712 53.050 -0.076 0.000 0.900 144 N CB -0.520 37.933 38.487 -0.056 0.000 1.089 144 N HN 0.284 nan 8.380 nan 0.000 0.449 145 P HA 0.063 nan 4.420 nan 0.000 0.260 145 P C 0.412 177.683 177.300 -0.049 0.000 1.185 145 P CA 0.701 63.762 63.100 -0.065 0.000 0.763 145 P CB 0.155 31.824 31.700 -0.052 0.000 0.776 146 G N 1.621 110.393 108.800 -0.047 0.000 2.417 146 G HA2 -0.196 3.765 3.960 0.001 0.000 0.291 146 G HA3 -0.196 3.765 3.960 0.001 0.000 0.291 146 G C -0.334 174.545 174.900 -0.035 0.000 1.094 146 G CA -0.182 44.898 45.100 -0.033 0.000 1.146 146 G HN 0.629 nan 8.290 nan 0.000 0.519 147 E N -1.239 118.936 120.200 -0.042 0.000 2.454 147 E HA 0.492 4.843 4.350 0.001 0.000 0.279 147 E C 0.231 176.808 176.600 -0.040 0.000 1.029 147 E CA -0.967 55.409 56.400 -0.040 0.000 0.831 147 E CB 1.801 31.473 29.700 -0.048 0.000 1.405 147 E HN 0.338 nan 8.360 nan 0.000 0.463 148 V N 2.486 122.380 119.914 -0.034 0.000 2.509 148 V HA -0.048 4.072 4.120 0.001 0.000 0.297 148 V C -0.164 175.905 176.094 -0.041 0.000 1.014 148 V CA 0.681 62.963 62.300 -0.030 0.000 1.127 148 V CB -0.111 31.697 31.823 -0.025 0.000 0.925 148 V HN 0.560 nan 8.190 nan 0.000 0.480 149 E N 5.643 125.822 120.200 -0.035 0.000 2.491 149 E HA 0.142 4.493 4.350 0.001 0.000 0.250 149 E C -0.129 176.442 176.600 -0.048 0.000 1.061 149 E CA 0.229 56.601 56.400 -0.047 0.000 0.942 149 E CB 0.231 29.927 29.700 -0.005 0.000 0.957 149 E HN 0.526 nan 8.360 nan 0.000 0.480 150 R N 3.386 123.840 120.500 -0.076 0.000 2.439 150 R HA 0.357 4.698 4.340 0.001 0.000 0.310 150 R C -0.370 175.878 176.300 -0.086 0.000 0.955 150 R CA -0.602 55.458 56.100 -0.067 0.000 0.853 150 R CB 1.592 31.853 30.300 -0.065 0.000 1.171 150 R HN 0.269 nan 8.270 nan 0.000 0.449 151 K N 1.973 122.337 120.400 -0.061 0.000 2.267 151 K HA 0.488 4.809 4.320 0.001 0.000 0.246 151 K C -0.789 175.773 176.600 -0.063 0.000 0.954 151 K CA -1.000 55.251 56.287 -0.061 0.000 0.824 151 K CB 2.017 34.509 32.500 -0.013 0.000 1.167 151 K HN 0.094 nan 8.250 nan 0.000 0.431 152 K N -0.227 120.127 120.400 -0.077 0.000 2.469 152 K HA 0.450 4.770 4.320 0.001 0.000 0.254 152 K C -1.016 175.517 176.600 -0.113 0.000 0.939 152 K CA -0.489 55.745 56.287 -0.089 0.000 0.812 152 K CB 2.048 34.495 32.500 -0.088 0.000 1.301 152 K HN 0.723 nan 8.250 nan 0.000 0.433 153 G N 2.699 111.414 108.800 -0.142 0.000 2.377 153 G HA2 0.617 4.578 3.960 0.001 0.000 0.299 153 G HA3 0.617 4.578 3.960 0.001 0.000 0.299 153 G C -0.625 174.114 174.900 -0.268 0.000 1.150 153 G CA -0.602 44.376 45.100 -0.203 0.000 0.847 153 G HN 0.639 nan 8.290 nan 0.000 0.501 154 I N -1.483 118.917 120.570 -0.284 0.000 2.730 154 I HA 0.650 4.821 4.170 0.001 0.000 0.298 154 I C -1.066 174.895 176.117 -0.261 0.000 1.089 154 I CA -1.403 59.738 61.300 -0.265 0.000 1.041 154 I CB 2.242 40.175 38.000 -0.112 0.000 1.235 154 I HN 0.311 nan 8.210 nan 0.000 0.423 155 F N 3.370 123.350 119.950 0.049 0.000 2.412 155 F HA 0.732 5.260 4.527 0.001 0.000 0.348 155 F C 0.757 176.629 175.800 0.121 0.000 1.102 155 F CA -0.283 57.756 58.000 0.065 0.000 1.196 155 F CB 1.526 40.572 39.000 0.077 0.000 1.144 155 F HN 0.714 nan 8.300 nan 0.000 0.541 156 A N 2.850 125.855 122.820 0.308 0.000 2.475 156 A HA 0.557 4.878 4.320 0.001 0.000 0.301 156 A C -0.351 177.364 177.584 0.217 0.000 1.059 156 A CA -0.772 51.437 52.037 0.288 0.000 0.710 156 A CB 1.369 20.494 19.000 0.209 0.000 1.288 156 A HN 0.683 nan 8.150 nan 0.000 0.408 157 N N -0.466 118.356 118.700 0.203 0.000 2.508 157 N HA 0.233 4.974 4.740 0.001 0.000 0.186 157 N C -0.428 175.168 175.510 0.144 0.000 1.034 157 N CA 0.689 53.824 53.050 0.141 0.000 0.885 157 N CB 0.128 38.674 38.487 0.098 0.000 1.135 157 N HN 0.555 nan 8.380 nan 0.000 0.435 158 L N 0.722 122.049 121.223 0.174 0.000 2.436 158 L HA 0.579 4.920 4.340 0.001 0.000 0.268 158 L C -1.684 175.314 176.870 0.213 0.000 0.974 158 L CA -0.513 54.430 54.840 0.172 0.000 0.826 158 L CB 1.712 43.863 42.059 0.153 0.000 1.291 158 L HN -0.038 nan 8.230 nan 0.000 0.406 159 I N 6.169 126.850 120.570 0.185 0.000 2.382 159 I HA 0.425 4.595 4.170 0.001 0.000 0.286 159 I C -0.602 175.599 176.117 0.140 0.000 1.002 159 I CA -0.393 60.988 61.300 0.134 0.000 1.135 159 I CB 1.582 39.606 38.000 0.041 0.000 1.288 159 I HN 0.477 nan 8.210 nan 0.000 0.448 160 I N 6.246 126.886 120.570 0.117 0.000 2.315 160 I HA 0.349 4.520 4.170 0.001 0.000 0.291 160 I C -0.473 175.741 176.117 0.162 0.000 1.006 160 I CA -0.249 61.192 61.300 0.234 0.000 1.265 160 I CB 0.685 38.858 38.000 0.289 0.000 1.387 160 I HN 0.348 nan 8.210 nan 0.000 0.475 161 F N 3.161 123.329 119.950 0.362 0.000 2.457 161 F HA 0.610 5.138 4.527 0.001 0.000 0.330 161 F C 1.249 177.267 175.800 0.363 0.000 1.069 161 F CA -0.345 57.864 58.000 0.349 0.000 1.009 161 F CB 0.850 40.112 39.000 0.436 0.000 1.276 161 F HN 0.397 nan 8.300 nan 0.000 0.492 162 G N 0.364 109.376 108.800 0.353 0.000 2.653 162 G HA2 0.416 4.376 3.960 0.001 0.000 0.265 162 G HA3 0.416 4.376 3.960 0.001 0.000 0.265 162 G C -2.667 172.435 174.900 0.336 0.000 1.237 162 G CA -1.128 44.073 45.100 0.169 0.000 0.946 162 G HN 0.339 nan 8.290 nan 0.000 0.522 163 P HA 0.232 nan 4.420 nan 0.000 0.274 163 P C 0.599 177.998 177.300 0.165 0.000 1.246 163 P CA -0.049 63.157 63.100 0.175 0.000 0.795 163 P CB 0.973 32.717 31.700 0.073 0.000 1.006 164 G N 0.401 109.193 108.800 -0.013 0.000 2.624 164 G HA2 0.222 4.182 3.960 0.001 0.000 0.217 164 G HA3 0.222 4.182 3.960 0.001 0.000 0.217 164 G C -1.652 172.976 174.900 -0.453 0.000 1.506 164 G CA -0.774 44.181 45.100 -0.241 0.000 1.072 164 G HN 0.252 nan 8.290 nan 0.000 0.568 165 P HA -0.003 nan 4.420 nan 0.000 0.216 165 P C 0.361 177.338 177.300 -0.537 0.000 1.150 165 P CA 0.679 63.286 63.100 -0.822 0.000 0.837 165 P CB 0.079 31.360 31.700 -0.699 0.000 0.786 166 V N 1.054 120.604 119.914 -0.607 0.000 2.348 166 V HA 0.100 4.220 4.120 0.001 0.000 0.270 166 V C 1.669 177.551 176.094 -0.353 0.000 1.037 166 V CA -0.090 61.860 62.300 -0.584 0.000 0.872 166 V CB 0.739 32.286 31.823 -0.461 0.000 1.002 166 V HN -0.025 nan 8.190 nan 0.000 0.464 167 L N 3.699 124.727 121.223 -0.325 0.000 2.093 167 L HA -0.081 4.259 4.340 0.001 0.000 0.208 167 L C 2.130 178.897 176.870 -0.172 0.000 1.085 167 L CA 1.200 55.880 54.840 -0.267 0.000 0.755 167 L CB -0.366 41.424 42.059 -0.449 0.000 0.904 167 L HN 0.865 nan 8.230 nan 0.000 0.435 168 N N 0.000 118.623 118.700 -0.129 0.000 2.383 168 N HA -0.115 4.626 4.740 0.001 0.000 0.192 168 N C 0.376 175.847 175.510 -0.064 0.000 1.141 168 N CA 0.239 53.249 53.050 -0.068 0.000 0.851 168 N CB 0.043 38.517 38.487 -0.021 0.000 0.976 168 N HN 0.415 nan 8.380 nan 0.000 0.465 169 E N 1.350 121.497 120.200 -0.089 0.000 2.261 169 E HA 0.140 4.490 4.350 0.001 0.000 0.239 169 E C -0.978 175.603 176.600 -0.032 0.000 0.991 169 E CA -0.518 55.845 56.400 -0.061 0.000 0.847 169 E CB 0.084 29.731 29.700 -0.089 0.000 1.223 169 E HN 0.140 nan 8.360 nan 0.000 0.446 170 N N 3.335 122.047 118.700 0.020 0.000 2.430 170 N HA 0.114 4.855 4.740 0.001 0.000 0.265 170 N C -0.592 174.989 175.510 0.119 0.000 1.100 170 N CA 0.199 53.310 53.050 0.102 0.000 0.961 170 N CB 1.371 39.981 38.487 0.204 0.000 1.075 170 N HN 0.530 nan 8.380 nan 0.000 0.478 171 E N 0.637 120.889 120.200 0.086 0.000 2.288 171 E HA 0.393 4.744 4.350 0.001 0.000 0.268 171 E C -1.112 175.520 176.600 0.054 0.000 0.885 171 E CA -0.595 55.833 56.400 0.046 0.000 0.767 171 E CB 1.585 31.273 29.700 -0.020 0.000 1.220 171 E HN 0.277 nan 8.360 nan 0.000 0.427 172 T N 3.620 118.194 114.554 0.033 0.000 2.788 172 T HA 0.426 4.777 4.350 0.001 0.000 0.296 172 T C -0.375 174.343 174.700 0.029 0.000 1.009 172 T CA -0.443 61.691 62.100 0.058 0.000 0.949 172 T CB -0.011 68.916 68.868 0.098 0.000 0.946 172 T HN 0.257 nan 8.240 nan 0.000 0.453 173 I N 4.099 124.713 120.570 0.074 0.000 2.437 173 I HA 0.411 4.582 4.170 0.001 0.000 0.298 173 I C 0.332 176.547 176.117 0.164 0.000 0.984 173 I CA -0.779 60.594 61.300 0.123 0.000 1.214 173 I CB 1.199 39.324 38.000 0.210 0.000 1.365 173 I HN 0.571 nan 8.210 nan 0.000 0.469 174 D N 5.306 125.821 120.400 0.191 0.000 2.384 174 D HA 0.480 5.121 4.640 0.001 0.000 0.250 174 D C -0.531 176.014 176.300 0.408 0.000 1.029 174 D CA -0.513 53.634 54.000 0.245 0.000 0.990 174 D CB 1.513 42.442 40.800 0.214 0.000 1.175 174 D HN 0.289 nan 8.370 nan 0.000 0.532 175 I N 0.272 121.051 120.570 0.348 0.000 2.304 175 I HA 0.404 4.575 4.170 0.001 0.000 0.291 175 I C 0.736 176.985 176.117 0.221 0.000 1.018 175 I CA -0.534 60.943 61.300 0.296 0.000 1.260 175 I CB 1.534 39.586 38.000 0.087 0.000 1.390 175 I HN 0.429 nan 8.210 nan 0.000 0.475 176 G N 7.373 116.177 108.800 0.007 0.000 2.343 176 G HA2 0.725 4.686 3.960 0.001 0.000 0.319 176 G HA3 0.725 4.686 3.960 0.001 0.000 0.319 176 G C -0.675 174.044 174.900 -0.303 0.000 1.126 176 G CA -0.402 44.294 45.100 -0.673 0.000 0.889 176 G HN 0.509 nan 8.290 nan 0.000 0.457 177 I N 1.575 121.981 120.570 -0.274 0.000 2.410 177 I HA 0.231 4.401 4.170 0.001 0.000 0.286 177 I C 0.052 176.088 176.117 -0.134 0.000 1.009 177 I CA -0.453 60.764 61.300 -0.140 0.000 1.111 177 I CB 1.815 39.772 38.000 -0.071 0.000 1.262 177 I HN 0.651 nan 8.210 nan 0.000 0.443 178 Q N 4.342 124.068 119.800 -0.124 0.000 2.453 178 Q HA -0.263 4.078 4.340 0.001 0.000 0.330 178 Q C 0.158 176.035 176.000 -0.204 0.000 1.417 178 Q CA 0.444 56.183 55.803 -0.107 0.000 0.902 178 Q CB -1.174 27.544 28.738 -0.034 0.000 1.154 178 Q HN 0.843 nan 8.270 nan 0.000 0.395 179 N N 0.374 118.901 118.700 -0.289 0.000 2.721 179 N HA -0.195 4.546 4.740 0.001 0.000 0.249 179 N C -1.622 173.522 175.510 -0.610 0.000 1.072 179 N CA 1.603 54.417 53.050 -0.393 0.000 0.710 179 N CB -0.384 37.917 38.487 -0.309 0.000 0.993 179 N HN 0.611 nan 8.380 nan 0.000 0.547 180 H N -0.573 118.324 119.070 -0.289 0.000 2.865 180 H HA 0.373 4.930 4.556 0.001 0.000 0.362 180 H C -0.781 174.362 175.328 -0.308 0.000 1.114 180 H CA -0.408 55.546 56.048 -0.157 0.000 1.208 180 H CB 0.478 30.210 29.762 -0.051 0.000 1.727 180 H HN 0.009 nan 8.280 nan 0.000 0.534 181 F N 0.772 120.848 119.950 0.209 0.000 2.402 181 F HA 0.376 4.903 4.527 0.001 0.000 0.355 181 F C 1.322 177.228 175.800 0.176 0.000 1.123 181 F CA -0.573 57.523 58.000 0.161 0.000 1.021 181 F CB 1.728 40.815 39.000 0.145 0.000 1.160 181 F HN 0.709 nan 8.300 nan 0.000 0.451 182 A N 1.593 124.584 122.820 0.284 0.000 1.972 182 A HA -0.149 4.172 4.320 0.001 0.000 0.219 182 A C 2.131 179.935 177.584 0.368 0.000 1.169 182 A CA 1.856 54.067 52.037 0.290 0.000 0.635 182 A CB -0.749 18.350 19.000 0.164 0.000 0.810 182 A HN 0.703 nan 8.150 nan 0.000 0.446 183 S N -1.211 114.687 115.700 0.330 0.000 2.660 183 S HA 0.096 4.567 4.470 0.001 0.000 0.223 183 S C 1.210 175.970 174.600 0.266 0.000 0.963 183 S CA 0.383 58.756 58.200 0.287 0.000 0.932 183 S CB -0.195 63.154 63.200 0.248 0.000 0.775 183 S HN 0.600 nan 8.310 nan 0.000 0.531 184 R N 0.021 120.698 120.500 0.294 0.000 2.535 184 R HA 0.319 4.659 4.340 0.001 0.000 0.323 184 R C 0.280 176.725 176.300 0.241 0.000 0.979 184 R CA 0.082 56.324 56.100 0.236 0.000 1.120 184 R CB 0.419 30.847 30.300 0.213 0.000 1.306 184 R HN 0.457 nan 8.270 nan 0.000 0.540 185 E N -0.359 120.011 120.200 0.284 0.000 2.758 185 E HA 0.178 4.529 4.350 0.001 0.000 0.215 185 E C 0.503 177.123 176.600 0.032 0.000 0.985 185 E CA 0.221 56.765 56.400 0.241 0.000 1.102 185 E CB 1.610 31.546 29.700 0.392 0.000 1.042 185 E HN 0.378 nan 8.360 nan 0.000 0.480 186 G N 0.774 109.623 108.800 0.082 0.000 2.241 186 G HA2 -0.351 3.610 3.960 0.001 0.000 0.244 186 G HA3 -0.351 3.610 3.960 0.001 0.000 0.244 186 G C 0.722 175.491 174.900 -0.219 0.000 0.998 186 G CA 0.320 45.382 45.100 -0.064 0.000 0.621 186 G HN 0.305 nan 8.290 nan 0.000 0.519 187 F N 1.384 121.349 119.950 0.024 0.000 2.163 187 F HA 0.385 4.912 4.527 0.001 0.000 0.297 187 F C 2.102 177.991 175.800 0.149 0.000 1.094 187 F CA 1.955 59.970 58.000 0.025 0.000 1.290 187 F CB -0.364 38.645 39.000 0.016 0.000 1.017 187 F HN 1.062 nan 8.300 nan 0.000 0.483 188 G N -0.341 108.669 108.800 0.349 0.000 2.755 188 G HA2 0.291 4.252 3.960 0.001 0.000 0.686 188 G HA3 0.291 4.252 3.960 0.001 0.000 0.686 188 G C -0.371 174.672 174.900 0.239 0.000 1.427 188 G CA -0.695 44.561 45.100 0.261 0.000 0.873 188 G HN 0.822 nan 8.290 nan 0.000 0.580 189 G N -0.917 107.998 108.800 0.192 0.000 2.660 189 G HA2 0.703 4.664 3.960 0.001 0.000 0.290 189 G HA3 0.703 4.664 3.960 0.001 0.000 0.290 189 G C -0.170 174.808 174.900 0.131 0.000 1.432 189 G CA -0.596 44.600 45.100 0.159 0.000 0.807 189 G HN 1.180 nan 8.290 nan 0.000 0.485 190 I N 1.616 122.249 120.570 0.105 0.000 2.821 190 I HA -0.018 4.152 4.170 0.001 0.000 0.294 190 I C 0.379 176.546 176.117 0.084 0.000 1.210 190 I CA 0.461 61.814 61.300 0.088 0.000 1.430 190 I CB 0.362 38.392 38.000 0.050 0.000 1.356 190 I HN 0.111 nan 8.210 nan 0.000 0.563 191 M N 6.443 126.106 119.600 0.105 0.000 2.423 191 M HA 0.442 4.923 4.480 0.001 0.000 0.335 191 M C -0.412 175.968 176.300 0.133 0.000 1.177 191 M CA -0.409 54.961 55.300 0.116 0.000 1.038 191 M CB 1.586 34.261 32.600 0.125 0.000 1.641 191 M HN 0.524 nan 8.290 nan 0.000 0.455 192 Q N 1.550 121.441 119.800 0.153 0.000 2.413 192 Q HA 0.744 5.085 4.340 0.001 0.000 0.276 192 Q C -1.280 174.860 176.000 0.233 0.000 1.099 192 Q CA -0.562 55.388 55.803 0.245 0.000 0.814 192 Q CB 3.853 32.759 28.738 0.280 0.000 1.379 192 Q HN 0.662 nan 8.270 nan 0.000 0.436 193 M N 2.147 121.936 119.600 0.316 0.000 2.386 193 M HA 0.388 4.869 4.480 0.001 0.000 0.293 193 M C -1.850 174.640 176.300 0.317 0.000 1.120 193 M CA -0.706 54.747 55.300 0.256 0.000 0.909 193 M CB 1.841 34.593 32.600 0.253 0.000 1.661 193 M HN 0.505 nan 8.290 nan 0.000 0.452 194 K N 3.513 124.003 120.400 0.150 0.000 2.316 194 K HA 0.549 4.870 4.320 0.001 0.000 0.267 194 K C -1.677 175.117 176.600 0.323 0.000 1.025 194 K CA -0.468 55.932 56.287 0.187 0.000 0.896 194 K CB 1.391 33.817 32.500 -0.124 0.000 1.124 194 K HN 0.489 nan 8.250 nan 0.000 0.451 195 F N 2.695 122.822 119.950 0.294 0.000 2.576 195 F HA 0.530 5.058 4.527 0.001 0.000 0.313 195 F C -1.502 174.551 175.800 0.422 0.000 1.078 195 F CA -0.952 57.228 58.000 0.299 0.000 0.921 195 F CB 1.867 41.039 39.000 0.286 0.000 1.232 195 F HN 0.792 nan 8.300 nan 0.000 0.459 196 C N 8.089 127.017 119.300 -0.621 0.000 2.481 196 C HA 0.593 5.053 4.460 0.001 0.000 0.324 196 C C -2.080 172.463 174.990 -0.745 0.000 1.170 196 C CA -1.615 57.228 59.018 -0.292 0.000 1.361 196 C CB 1.370 29.062 27.740 -0.080 0.000 1.977 196 C HN 0.754 nan 8.230 nan 0.000 0.459 197 P HA 0.075 nan 4.420 nan 0.000 0.228 197 P C 1.095 178.336 177.300 -0.098 0.000 1.166 197 P CA 1.067 64.072 63.100 -0.158 0.000 0.812 197 P CB 0.300 32.014 31.700 0.023 0.000 0.857 198 E N -1.063 119.110 120.200 -0.045 0.000 2.072 198 E HA -0.082 4.269 4.350 0.001 0.000 0.190 198 E C -0.068 176.318 176.600 -0.357 0.000 0.982 198 E CA 0.831 57.118 56.400 -0.188 0.000 0.803 198 E CB -0.141 29.441 29.700 -0.196 0.000 0.755 198 E HN 0.325 nan 8.360 nan 0.000 0.453 199 Y N 1.009 121.217 120.300 -0.152 0.000 2.504 199 Y HA 0.190 4.740 4.550 0.001 0.000 0.339 199 Y C 0.116 175.935 175.900 -0.134 0.000 0.974 199 Y CA -0.937 57.062 58.100 -0.167 0.000 1.232 199 Y CB 0.783 39.121 38.460 -0.203 0.000 1.108 199 Y HN -0.192 nan 8.280 nan 0.000 0.509 200 V N -0.011 119.900 119.914 -0.005 0.000 2.834 200 V HA 0.731 4.851 4.120 0.001 0.000 0.313 200 V C 0.272 176.391 176.094 0.042 0.000 1.060 200 V CA -1.127 61.191 62.300 0.030 0.000 0.989 200 V CB 1.517 33.389 31.823 0.083 0.000 1.041 200 V HN 0.662 nan 8.190 nan 0.000 0.459 201 S N 1.680 117.425 115.700 0.075 0.000 2.600 201 S HA 0.685 5.156 4.470 0.001 0.000 0.265 201 S C -0.218 174.451 174.600 0.116 0.000 1.325 201 S CA -0.508 57.743 58.200 0.085 0.000 1.002 201 S CB 1.229 64.486 63.200 0.095 0.000 0.921 201 S HN 1.142 nan 8.310 nan 0.000 0.554 202 V N 2.131 122.103 119.914 0.096 0.000 2.876 202 V HA 0.785 4.906 4.120 0.001 0.000 0.312 202 V C -0.618 175.554 176.094 0.130 0.000 1.085 202 V CA -0.849 61.468 62.300 0.028 0.000 0.945 202 V CB 1.204 32.990 31.823 -0.061 0.000 1.017 202 V HN 0.979 nan 8.190 nan 0.000 0.428 203 F N 1.028 120.995 119.950 0.029 0.000 2.692 203 F HA 0.844 5.372 4.527 0.002 0.000 0.320 203 F C -0.875 174.974 175.800 0.082 0.000 1.123 203 F CA -1.027 56.995 58.000 0.036 0.000 0.961 203 F CB 2.069 41.082 39.000 0.023 0.000 1.383 203 F HN 0.364 nan 8.300 nan 0.000 0.483 204 N N 1.616 120.496 118.700 0.299 0.000 2.572 204 N HA 0.190 4.931 4.740 0.001 0.000 0.287 204 N C -2.108 173.553 175.510 0.252 0.000 1.136 204 N CA -0.718 52.471 53.050 0.233 0.000 0.900 204 N CB 1.005 39.551 38.487 0.099 0.000 1.484 204 N HN 0.820 nan 8.380 nan 0.000 0.526 205 N N 3.093 121.961 118.700 0.281 0.000 2.406 205 N HA 0.022 4.763 4.740 0.001 0.000 0.265 205 N C 1.047 176.640 175.510 0.138 0.000 1.203 205 N CA -0.221 52.938 53.050 0.180 0.000 0.945 205 N CB 0.709 39.279 38.487 0.137 0.000 1.165 205 N HN 0.184 nan 8.380 nan 0.000 0.485 206 V N 1.971 121.947 119.914 0.104 0.000 2.343 206 V HA -0.234 3.887 4.120 0.001 0.000 0.247 206 V C 1.511 177.647 176.094 0.070 0.000 1.051 206 V CA 1.590 63.937 62.300 0.078 0.000 1.036 206 V CB -0.728 31.132 31.823 0.062 0.000 0.654 206 V HN 0.657 nan 8.190 nan 0.000 0.451 220 Y N 0.029 119.963 120.300 -0.610 0.000 2.504 220 Y HA 0.613 5.164 4.550 0.001 0.000 0.344 220 Y C -0.264 175.081 175.900 -0.926 0.000 1.023 220 Y CA -0.896 56.685 58.100 -0.865 0.000 1.020 220 Y CB 2.065 39.871 38.460 -1.090 0.000 1.282 220 Y HN 0.663 nan 8.280 nan 0.000 0.454 221 F N -0.601 119.064 119.950 -0.475 0.000 2.403 221 F HA 0.772 5.300 4.527 0.001 0.000 0.326 221 F C 0.259 175.983 175.800 -0.127 0.000 1.081 221 F CA -1.083 56.698 58.000 -0.364 0.000 1.041 221 F CB 0.951 39.687 39.000 -0.441 0.000 1.234 221 F HN 0.320 nan 8.300 nan 0.000 0.503 222 S N 0.701 116.567 115.700 0.276 0.000 2.562 222 S HA 0.104 4.575 4.470 0.001 0.000 0.275 222 S C -0.714 174.136 174.600 0.417 0.000 1.281 222 S CA -0.702 57.711 58.200 0.355 0.000 1.045 222 S CB 0.230 63.618 63.200 0.313 0.000 0.962 222 S HN 0.777 nan 8.310 nan 0.000 0.503 223 D N 4.314 124.964 120.400 0.416 0.000 2.343 223 D HA 0.172 4.813 4.640 0.001 0.000 0.255 223 D C -1.382 175.113 176.300 0.325 0.000 1.187 223 D CA -1.801 52.507 54.000 0.513 0.000 0.875 223 D CB 1.514 42.574 40.800 0.432 0.000 1.136 223 D HN 0.280 nan 8.370 nan 0.000 0.469 224 P HA -0.103 nan 4.420 nan 0.000 0.220 224 P C 1.006 178.434 177.300 0.212 0.000 1.148 224 P CA 0.712 63.942 63.100 0.217 0.000 0.803 224 P CB 0.208 31.966 31.700 0.096 0.000 0.782 225 A N -0.029 122.881 122.820 0.150 0.000 1.933 225 A HA -0.153 4.168 4.320 0.001 0.000 0.218 225 A C 2.199 179.746 177.584 -0.061 0.000 1.175 225 A CA 1.320 53.372 52.037 0.026 0.000 0.628 225 A CB -1.552 17.476 19.000 0.047 0.000 0.814 225 A HN 0.163 nan 8.150 nan 0.000 0.444 226 L N 0.010 121.230 121.223 -0.005 0.000 2.027 226 L HA -0.064 4.276 4.340 0.001 0.000 0.206 226 L C 2.217 179.107 176.870 0.033 0.000 1.074 226 L CA 1.671 56.486 54.840 -0.043 0.000 0.745 226 L CB -0.485 41.566 42.059 -0.013 0.000 0.898 226 L HN 0.426 nan 8.230 nan 0.000 0.433 227 I N -0.971 119.672 120.570 0.121 0.000 2.264 227 I HA -0.302 3.868 4.170 0.001 0.000 0.248 227 I C 2.314 178.579 176.117 0.247 0.000 1.111 227 I CA 1.211 62.633 61.300 0.203 0.000 1.382 227 I CB -0.421 37.741 38.000 0.269 0.000 1.060 227 I HN 0.340 nan 8.210 nan 0.000 0.418 228 L N 0.111 121.401 121.223 0.111 0.000 2.109 228 L HA -0.125 4.216 4.340 0.001 0.000 0.207 228 L C 2.329 179.081 176.870 -0.196 0.000 1.086 228 L CA 1.752 56.452 54.840 -0.234 0.000 0.760 228 L CB -0.420 41.309 42.059 -0.550 0.000 0.910 228 L HN 0.147 nan 8.230 nan 0.000 0.437 229 M N -1.587 117.912 119.600 -0.167 0.000 2.175 229 M HA -0.197 4.284 4.480 0.001 0.000 0.264 229 M C 2.269 178.499 176.300 -0.115 0.000 1.063 229 M CA 1.640 56.825 55.300 -0.193 0.000 1.119 229 M CB -0.488 31.968 32.600 -0.240 0.000 1.377 229 M HN 0.460 nan 8.290 nan 0.000 0.415 230 H N 0.734 119.739 119.070 -0.110 0.000 2.289 230 H HA -0.176 4.381 4.556 0.001 0.000 0.296 230 H C 1.879 177.166 175.328 -0.068 0.000 1.091 230 H CA 2.082 58.081 56.048 -0.080 0.000 1.274 230 H CB 0.202 29.972 29.762 0.013 0.000 1.364 230 H HN 0.214 nan 8.280 nan 0.000 0.490 231 E N 0.447 120.747 120.200 0.167 0.000 2.106 231 E HA -0.122 4.229 4.350 0.001 0.000 0.192 231 E C 2.547 179.156 176.600 0.015 0.000 0.984 231 E CA 0.828 57.340 56.400 0.186 0.000 0.806 231 E CB -0.235 29.597 29.700 0.220 0.000 0.750 231 E HN 0.567 nan 8.360 nan 0.000 0.458 232 L N 0.365 121.526 121.223 -0.103 0.000 2.201 232 L HA -0.106 4.235 4.340 0.001 0.000 0.212 232 L C 2.387 179.113 176.870 -0.239 0.000 1.105 232 L CA 0.536 55.282 54.840 -0.156 0.000 0.775 232 L CB -0.321 41.605 42.059 -0.222 0.000 0.913 232 L HN 0.077 nan 8.230 nan 0.000 0.440 233 I N -1.201 119.167 120.570 -0.337 0.000 2.226 233 I HA -0.296 3.875 4.170 0.001 0.000 0.245 233 I C 2.618 178.374 176.117 -0.601 0.000 1.100 233 I CA 0.992 61.977 61.300 -0.526 0.000 1.374 233 I CB -0.522 37.154 38.000 -0.541 0.000 1.057 233 I HN 0.289 nan 8.210 nan 0.000 0.413 234 H N 0.336 119.230 119.070 -0.293 0.000 2.352 234 H HA -0.129 4.428 4.556 0.001 0.000 0.299 234 H C 2.514 177.804 175.328 -0.064 0.000 1.097 234 H CA 1.703 57.680 56.048 -0.118 0.000 1.311 234 H CB -0.492 29.253 29.762 -0.027 0.000 1.377 234 H HN 0.175 nan 8.280 nan 0.000 0.504 235 V N 1.261 121.207 119.914 0.052 0.000 2.287 235 V HA -0.240 3.881 4.120 0.001 0.000 0.248 235 V C 2.742 178.850 176.094 0.023 0.000 1.053 235 V CA 1.585 63.915 62.300 0.050 0.000 1.027 235 V CB -0.800 31.041 31.823 0.030 0.000 0.646 235 V HN 0.187 nan 8.190 nan 0.000 0.447 236 L N 0.097 121.258 121.223 -0.105 0.000 2.012 236 L HA -0.213 4.127 4.340 0.001 0.000 0.210 236 L C 2.384 179.308 176.870 0.089 0.000 1.073 236 L CA 2.175 56.962 54.840 -0.088 0.000 0.748 236 L CB -1.010 40.847 42.059 -0.338 0.000 0.891 236 L HN 0.464 nan 8.230 nan 0.000 0.431 237 H N -1.487 117.615 119.070 0.054 0.000 2.352 237 H HA -0.098 4.459 4.556 0.002 0.000 0.299 237 H C 2.065 177.498 175.328 0.175 0.000 1.097 237 H CA 0.752 56.858 56.048 0.097 0.000 1.311 237 H CB -0.359 29.440 29.762 0.061 0.000 1.377 237 H HN 0.530 nan 8.280 nan 0.000 0.504 238 G N 0.631 109.594 108.800 0.272 0.000 2.418 238 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 238 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 238 G C 1.582 176.614 174.900 0.221 0.000 1.158 238 G CA 0.554 45.790 45.100 0.226 0.000 0.771 238 G HN 0.241 nan 8.290 nan 0.000 0.545 239 L N -1.274 120.066 121.223 0.196 0.000 2.275 239 L HA 0.057 4.398 4.340 0.001 0.000 0.215 239 L C 2.211 179.130 176.870 0.082 0.000 1.119 239 L CA 0.568 55.485 54.840 0.128 0.000 0.790 239 L CB -0.135 41.969 42.059 0.074 0.000 0.919 239 L HN 0.198 nan 8.230 nan 0.000 0.443 240 Y N -0.207 120.188 120.300 0.159 0.000 2.466 240 Y HA 0.190 4.740 4.550 0.001 0.000 0.272 240 Y C 1.717 177.823 175.900 0.343 0.000 1.169 240 Y CA 0.381 58.618 58.100 0.229 0.000 1.285 240 Y CB 0.371 38.968 38.460 0.228 0.000 1.078 240 Y HN 0.210 nan 8.280 nan 0.000 0.523 241 G N 1.775 110.805 108.800 0.384 0.000 2.221 241 G HA2 -0.304 3.657 3.960 0.001 0.000 0.265 241 G HA3 -0.304 3.657 3.960 0.001 0.000 0.265 241 G C 0.604 175.704 174.900 0.334 0.000 1.041 241 G CA 0.715 46.015 45.100 0.334 0.000 0.807 241 G HN 0.649 nan 8.290 nan 0.000 0.502 242 I N -3.180 117.582 120.570 0.320 0.000 3.936 242 I HA 0.511 4.681 4.170 0.001 0.000 0.330 242 I C 0.867 177.048 176.117 0.107 0.000 1.509 242 I CA -0.374 61.059 61.300 0.222 0.000 1.126 242 I CB 0.584 38.699 38.000 0.192 0.000 1.115 242 I HN 0.043 nan 8.210 nan 0.000 0.424 243 K N 3.537 124.023 120.400 0.142 0.000 2.737 243 K HA 0.249 4.570 4.320 0.001 0.000 0.251 243 K C 0.080 176.714 176.600 0.057 0.000 1.280 243 K CA -0.307 56.032 56.287 0.088 0.000 1.219 243 K CB 0.023 32.600 32.500 0.128 0.000 1.587 243 K HN 0.450 nan 8.250 nan 0.000 0.279 244 V N -0.755 119.192 119.914 0.056 0.000 2.834 244 V HA 0.255 4.375 4.120 0.001 0.000 0.301 244 V C -0.063 176.044 176.094 0.023 0.000 1.066 244 V CA -0.809 61.529 62.300 0.062 0.000 1.052 244 V CB 1.185 33.062 31.823 0.090 0.000 1.021 244 V HN 0.252 nan 8.190 nan 0.000 0.480 245 D N 2.799 123.215 120.400 0.027 0.000 2.264 245 D HA 0.548 5.188 4.640 0.001 0.000 0.250 245 D C -0.450 175.865 176.300 0.025 0.000 1.113 245 D CA 0.385 54.391 54.000 0.009 0.000 0.871 245 D CB 1.560 42.367 40.800 0.013 0.000 1.167 245 D HN 0.883 nan 8.370 nan 0.000 0.447 246 D N 0.567 120.972 120.400 0.008 0.000 2.652 246 D HA 0.245 4.886 4.640 0.001 0.000 0.285 246 D C -1.071 175.232 176.300 0.005 0.000 1.173 246 D CA -0.781 53.230 54.000 0.018 0.000 0.981 246 D CB 1.489 42.303 40.800 0.024 0.000 1.440 246 D HN 0.062 nan 8.370 nan 0.000 0.485 247 L N 2.405 123.636 121.223 0.013 0.000 2.578 247 L HA 0.290 4.631 4.340 0.001 0.000 0.279 247 L C -2.151 174.717 176.870 -0.005 0.000 1.227 247 L CA -0.082 54.764 54.840 0.009 0.000 0.900 247 L CB 0.021 42.090 42.059 0.015 0.000 1.144 247 L HN 0.246 nan 8.230 nan 0.000 0.496 248 P HA 0.280 nan 4.420 nan 0.000 0.285 248 P C -0.970 176.331 177.300 0.002 0.000 1.280 248 P CA -0.747 62.346 63.100 -0.013 0.000 0.862 248 P CB 1.130 32.824 31.700 -0.011 0.000 1.153 249 I N 1.345 121.922 120.570 0.011 0.000 2.379 249 I HA 0.139 4.309 4.170 0.001 0.000 0.290 249 I C 0.598 176.744 176.117 0.049 0.000 1.063 249 I CA -0.373 60.949 61.300 0.037 0.000 1.351 249 I CB 0.395 38.444 38.000 0.083 0.000 1.410 249 I HN 0.067 nan 8.210 nan 0.000 0.505 250 V N 9.787 129.721 119.914 0.033 0.000 2.459 250 V HA 0.594 4.715 4.120 0.001 0.000 0.295 250 V C -1.997 174.115 176.094 0.030 0.000 1.029 250 V CA -1.519 60.801 62.300 0.033 0.000 0.874 250 V CB 1.934 33.769 31.823 0.019 0.000 0.985 250 V HN 0.673 nan 8.190 nan 0.000 0.438 251 P HA 0.227 nan 4.420 nan 0.000 0.275 251 P C -0.744 176.560 177.300 0.007 0.000 1.227 251 P CA -0.344 62.773 63.100 0.027 0.000 0.781 251 P CB 0.595 32.324 31.700 0.048 0.000 0.906 252 N N 1.819 120.515 118.700 -0.007 0.000 2.497 252 N HA -0.005 4.736 4.740 0.001 0.000 0.268 252 N C 0.207 175.693 175.510 -0.040 0.000 1.171 252 N CA 0.372 53.408 53.050 -0.022 0.000 0.948 252 N CB 0.301 38.772 38.487 -0.027 0.000 1.069 252 N HN 0.363 nan 8.380 nan 0.000 0.460 253 E N 1.986 122.161 120.200 -0.042 0.000 2.758 253 E HA 0.095 4.445 4.350 0.001 0.000 0.215 253 E C 0.445 177.004 176.600 -0.069 0.000 0.985 253 E CA -0.078 56.293 56.400 -0.049 0.000 1.102 253 E CB 0.548 30.239 29.700 -0.015 0.000 1.042 253 E HN 0.540 nan 8.360 nan 0.000 0.480 254 K N 0.639 120.987 120.400 -0.087 0.000 2.296 254 K HA 0.024 4.345 4.320 0.001 0.000 0.200 254 K C 0.551 177.073 176.600 -0.130 0.000 1.048 254 K CA 0.766 57.004 56.287 -0.081 0.000 0.966 254 K CB 0.379 32.844 32.500 -0.057 0.000 0.754 254 K HN -0.135 nan 8.250 nan 0.000 0.466 255 K N 0.136 120.372 120.400 -0.274 0.000 2.281 255 K HA 0.127 4.448 4.320 0.001 0.000 0.242 255 K C 0.802 177.112 176.600 -0.483 0.000 0.971 255 K CA -0.525 55.482 56.287 -0.467 0.000 0.834 255 K CB 0.936 32.837 32.500 -0.999 0.000 1.181 255 K HN -0.082 nan 8.250 nan 0.000 0.435 256 F N 0.478 120.190 119.950 -0.398 0.000 2.234 256 F HA -0.094 4.434 4.527 0.001 0.000 0.299 256 F C 1.274 177.006 175.800 -0.113 0.000 1.087 256 F CA 0.702 58.598 58.000 -0.174 0.000 1.340 256 F CB -0.586 38.388 39.000 -0.043 0.000 1.031 256 F HN 0.406 nan 8.300 nan 0.000 0.500 257 F N -0.050 119.360 119.950 -0.900 0.000 2.731 257 F HA 0.437 4.964 4.527 0.001 0.000 0.304 257 F C 0.110 175.753 175.800 -0.262 0.000 1.133 257 F CA -1.188 56.425 58.000 -0.646 0.000 1.380 257 F CB -1.299 37.192 39.000 -0.849 0.000 1.079 257 F HN -0.107 nan 8.300 nan 0.000 0.550 258 M N 1.703 121.143 119.600 -0.266 0.000 2.238 258 M HA 0.235 4.716 4.480 0.001 0.000 0.350 258 M C -0.017 176.274 176.300 -0.016 0.000 1.138 258 M CA -0.467 54.771 55.300 -0.104 0.000 1.040 258 M CB 1.706 34.186 32.600 -0.200 0.000 1.639 258 M HN 0.167 nan 8.290 nan 0.000 0.451 259 Q N 1.661 121.483 119.800 0.037 0.000 2.337 259 Q HA 0.171 4.512 4.340 0.001 0.000 0.270 259 Q C -0.931 175.105 176.000 0.059 0.000 1.002 259 Q CA 0.145 55.989 55.803 0.069 0.000 0.888 259 Q CB 0.834 29.622 28.738 0.083 0.000 1.222 259 Q HN 0.667 nan 8.270 nan 0.000 0.400 260 S N 2.731 118.475 115.700 0.073 0.000 2.480 260 S HA 0.516 4.987 4.470 0.001 0.000 0.286 260 S C -0.492 174.108 174.600 -0.000 0.000 1.180 260 S CA -0.469 57.752 58.200 0.035 0.000 1.075 260 S CB 1.661 64.884 63.200 0.039 0.000 0.996 260 S HN 0.704 nan 8.310 nan 0.000 0.487 261 T N 1.689 116.247 114.554 0.008 0.000 2.802 261 T HA 0.311 4.662 4.350 0.001 0.000 0.311 261 T C -1.696 173.015 174.700 0.017 0.000 1.405 261 T CA -0.811 61.295 62.100 0.010 0.000 1.016 261 T CB 0.966 69.874 68.868 0.067 0.000 1.352 261 T HN 0.414 nan 8.240 nan 0.000 0.498 262 D N 1.538 121.949 120.400 0.018 0.000 2.360 262 D HA 0.490 5.131 4.640 0.001 0.000 0.242 262 D C 0.449 176.773 176.300 0.040 0.000 1.184 262 D CA 0.039 54.052 54.000 0.021 0.000 0.930 262 D CB 0.640 41.449 40.800 0.015 0.000 1.161 262 D HN 0.818 nan 8.370 nan 0.000 0.447 263 A N 0.974 123.809 122.820 0.026 0.000 2.540 263 A HA 0.225 4.546 4.320 0.001 0.000 0.239 263 A C 0.206 177.801 177.584 0.018 0.000 1.061 263 A CA 0.112 52.164 52.037 0.024 0.000 0.758 263 A CB -0.299 18.706 19.000 0.009 0.000 0.991 263 A HN 0.457 nan 8.150 nan 0.000 0.502 264 I N 2.894 123.476 120.570 0.020 0.000 2.328 264 I HA 0.172 4.342 4.170 0.001 0.000 0.287 264 I C 0.194 176.267 176.117 -0.073 0.000 1.012 264 I CA -0.346 60.933 61.300 -0.035 0.000 1.195 264 I CB 1.306 39.290 38.000 -0.026 0.000 1.350 264 I HN 0.580 nan 8.210 nan 0.000 0.464 265 Q N 3.599 123.338 119.800 -0.101 0.000 2.340 265 Q HA 0.299 4.640 4.340 0.001 0.000 0.249 265 Q C 1.133 177.023 176.000 -0.184 0.000 0.957 265 Q CA -0.024 55.711 55.803 -0.114 0.000 0.882 265 Q CB 1.697 30.377 28.738 -0.096 0.000 1.235 265 Q HN 0.851 nan 8.270 nan 0.000 0.439 266 A N 2.696 125.377 122.820 -0.232 0.000 1.927 266 A HA -0.250 4.071 4.320 0.001 0.000 0.220 266 A C 1.758 178.992 177.584 -0.583 0.000 1.185 266 A CA 1.928 53.695 52.037 -0.450 0.000 0.639 266 A CB -0.326 18.357 19.000 -0.528 0.000 0.820 266 A HN 0.838 nan 8.150 nan 0.000 0.451 267 E N -0.182 119.804 120.200 -0.356 0.000 2.130 267 E HA -0.270 4.081 4.350 0.001 0.000 0.196 267 E C 1.917 178.516 176.600 -0.002 0.000 0.998 267 E CA 1.837 58.133 56.400 -0.174 0.000 0.806 267 E CB -0.137 29.528 29.700 -0.058 0.000 0.738 267 E HN 0.681 nan 8.360 nan 0.000 0.459 268 E N 0.252 120.441 120.200 -0.018 0.000 2.150 268 E HA -0.076 4.275 4.350 0.001 0.000 0.193 268 E C 2.217 178.801 176.600 -0.028 0.000 0.985 268 E CA 0.761 57.196 56.400 0.059 0.000 0.814 268 E CB -0.200 29.451 29.700 -0.082 0.000 0.752 268 E HN 0.300 nan 8.360 nan 0.000 0.466 269 L N -0.520 120.620 121.223 -0.137 0.000 2.209 269 L HA -0.068 4.273 4.340 0.001 0.000 0.207 269 L C 1.917 178.917 176.870 0.217 0.000 1.094 269 L CA 0.449 55.265 54.840 -0.039 0.000 0.790 269 L CB -0.382 41.624 42.059 -0.089 0.000 0.932 269 L HN 0.187 nan 8.230 nan 0.000 0.447 270 Y N 0.463 120.822 120.300 0.098 0.000 2.145 270 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 270 Y C 2.900 178.862 175.900 0.102 0.000 1.145 270 Y CA 1.101 59.273 58.100 0.121 0.000 1.148 270 Y CB -1.471 36.976 38.460 -0.021 0.000 0.981 270 Y HN 0.118 nan 8.280 nan 0.000 0.507 271 T N 0.566 115.256 114.554 0.227 0.000 2.720 271 T HA -0.236 4.115 4.350 0.001 0.000 0.268 271 T C 1.770 176.506 174.700 0.060 0.000 1.037 271 T CA 1.586 63.702 62.100 0.027 0.000 1.144 271 T CB -0.761 67.927 68.868 -0.300 0.000 0.864 271 T HN 0.288 nan 8.240 nan 0.000 0.444 272 F N 1.492 121.494 119.950 0.087 0.000 2.102 272 F HA 0.198 4.725 4.527 0.001 0.000 0.298 272 F C 1.587 177.452 175.800 0.108 0.000 1.105 272 F CA 1.304 59.395 58.000 0.151 0.000 1.239 272 F CB -0.657 38.450 39.000 0.179 0.000 0.991 272 F HN 0.415 nan 8.300 nan 0.000 0.474 273 G N -0.500 108.484 108.800 0.306 0.000 2.693 273 G HA2 0.252 4.213 3.960 0.001 0.000 0.226 273 G HA3 0.252 4.213 3.960 0.001 0.000 0.226 273 G C 0.614 175.651 174.900 0.228 0.000 1.354 273 G CA -0.010 45.213 45.100 0.204 0.000 0.873 273 G HN 1.606 nan 8.290 nan 0.000 0.562 274 G N -1.448 107.424 108.800 0.120 0.000 2.552 274 G HA2 -0.169 3.792 3.960 0.001 0.000 0.267 274 G HA3 -0.169 3.792 3.960 0.001 0.000 0.267 274 G C 1.138 176.116 174.900 0.129 0.000 1.174 274 G CA 1.304 46.471 45.100 0.111 0.000 0.955 274 G HN 1.699 nan 8.290 nan 0.000 0.546 275 Q N 0.111 120.009 119.800 0.164 0.000 2.398 275 Q HA 0.044 4.385 4.340 0.001 0.000 0.204 275 Q C 1.857 177.950 176.000 0.156 0.000 0.932 275 Q CA 1.142 57.022 55.803 0.128 0.000 0.916 275 Q CB -0.034 28.771 28.738 0.113 0.000 1.024 275 Q HN 0.589 nan 8.270 nan 0.000 0.504 276 D N 0.748 121.283 120.400 0.225 0.000 2.144 276 D HA -0.108 4.533 4.640 0.001 0.000 0.199 276 D C -1.096 175.330 176.300 0.210 0.000 0.984 276 D CA 0.781 54.915 54.000 0.224 0.000 0.834 276 D CB -1.299 39.640 40.800 0.232 0.000 0.955 276 D HN 0.334 nan 8.370 nan 0.000 0.465 277 P HA -0.047 nan 4.420 nan 0.000 0.220 277 P C 1.132 178.548 177.300 0.194 0.000 1.144 277 P CA 1.048 64.332 63.100 0.307 0.000 0.800 277 P CB 0.039 31.915 31.700 0.294 0.000 0.772 278 S N -1.066 114.706 115.700 0.120 0.000 2.453 278 S HA -0.020 4.451 4.470 0.001 0.000 0.231 278 S C 1.678 176.320 174.600 0.070 0.000 1.005 278 S CA 0.683 58.927 58.200 0.073 0.000 0.949 278 S CB -0.846 62.382 63.200 0.047 0.000 0.774 278 S HN 0.205 nan 8.310 nan 0.000 0.510 279 I N 1.275 121.897 120.570 0.087 0.000 2.830 279 I HA -0.032 4.139 4.170 0.001 0.000 0.263 279 I C -0.084 176.068 176.117 0.058 0.000 1.230 279 I CA 0.515 61.852 61.300 0.061 0.000 1.480 279 I CB -0.030 38.020 38.000 0.083 0.000 1.095 279 I HN 0.174 nan 8.210 nan 0.000 0.455 280 I N 1.862 122.485 120.570 0.088 0.000 2.325 280 I HA 0.083 4.254 4.170 0.001 0.000 0.291 280 I C 0.873 177.050 176.117 0.099 0.000 1.019 280 I CA -0.173 61.179 61.300 0.087 0.000 1.302 280 I CB 0.593 38.660 38.000 0.110 0.000 1.401 280 I HN 0.089 nan 8.210 nan 0.000 0.485 281 T N 4.524 119.120 114.554 0.070 0.000 2.926 281 T HA 0.186 4.537 4.350 0.001 0.000 0.307 281 T C -1.711 173.033 174.700 0.073 0.000 1.059 281 T CA -1.238 60.896 62.100 0.057 0.000 1.122 281 T CB 0.748 69.638 68.868 0.038 0.000 0.972 281 T HN 0.332 nan 8.240 nan 0.000 0.545 282 P HA -0.127 nan 4.420 nan 0.000 0.217 282 P C 1.797 179.126 177.300 0.048 0.000 1.151 282 P CA 1.120 64.245 63.100 0.041 0.000 0.849 282 P CB -0.105 31.601 31.700 0.009 0.000 0.787 283 S N -1.192 114.532 115.700 0.041 0.000 2.359 283 S HA -0.141 4.329 4.470 0.001 0.000 0.224 283 S C 1.914 176.552 174.600 0.063 0.000 1.035 283 S CA 1.979 60.204 58.200 0.041 0.000 1.018 283 S CB -1.347 61.871 63.200 0.031 0.000 0.876 283 S HN 0.289 nan 8.310 nan 0.000 0.448 284 T N 2.071 116.670 114.554 0.075 0.000 2.821 284 T HA -0.076 4.275 4.350 0.001 0.000 0.267 284 T C 1.418 176.211 174.700 0.155 0.000 1.046 284 T CA 1.084 63.240 62.100 0.093 0.000 1.139 284 T CB -0.467 68.444 68.868 0.071 0.000 0.871 284 T HN 0.294 nan 8.240 nan 0.000 0.454 285 D N 1.374 121.892 120.400 0.196 0.000 2.116 285 D HA -0.100 4.541 4.640 0.001 0.000 0.193 285 D C 2.142 178.584 176.300 0.237 0.000 0.998 285 D CA 1.230 55.408 54.000 0.297 0.000 0.836 285 D CB -0.105 40.840 40.800 0.242 0.000 0.951 285 D HN 0.378 nan 8.370 nan 0.000 0.449 286 K N 0.286 120.765 120.400 0.132 0.000 2.155 286 K HA -0.035 4.286 4.320 0.001 0.000 0.203 286 K C 2.246 178.926 176.600 0.134 0.000 1.052 286 K CA 0.540 56.882 56.287 0.090 0.000 0.948 286 K CB -0.046 32.470 32.500 0.027 0.000 0.728 286 K HN -0.075 nan 8.250 nan 0.000 0.448 287 S N 1.180 116.953 115.700 0.121 0.000 2.355 287 S HA -0.102 4.369 4.470 0.001 0.000 0.222 287 S C 1.932 176.609 174.600 0.128 0.000 1.031 287 S CA 0.927 59.190 58.200 0.105 0.000 0.993 287 S CB -0.149 63.100 63.200 0.082 0.000 0.859 287 S HN 0.164 nan 8.310 nan 0.000 0.453 288 I N 0.134 120.808 120.570 0.173 0.000 2.127 288 I HA -0.175 3.996 4.170 0.001 0.000 0.241 288 I C 2.228 178.461 176.117 0.193 0.000 1.075 288 I CA 1.874 63.297 61.300 0.205 0.000 1.334 288 I CB -0.615 37.567 38.000 0.303 0.000 1.040 288 I HN 0.391 nan 8.210 nan 0.000 0.405 289 Y N 2.062 122.378 120.300 0.026 0.000 2.069 289 Y HA -0.400 4.151 4.550 0.001 0.000 0.278 289 Y C 2.288 178.118 175.900 -0.117 0.000 1.175 289 Y CA 2.196 60.138 58.100 -0.262 0.000 1.134 289 Y CB -0.307 37.960 38.460 -0.323 0.000 0.965 289 Y HN 0.252 nan 8.280 nan 0.000 0.498 290 D N -0.051 120.429 120.400 0.135 0.000 2.117 290 D HA -0.167 4.473 4.640 0.001 0.000 0.197 290 D C 2.065 178.350 176.300 -0.026 0.000 0.987 290 D CA 1.534 55.565 54.000 0.051 0.000 0.829 290 D CB -0.300 40.550 40.800 0.082 0.000 0.961 290 D HN 0.400 nan 8.370 nan 0.000 0.460 291 K N 0.360 120.769 120.400 0.015 0.000 2.057 291 K HA -0.078 4.242 4.320 0.001 0.000 0.207 291 K C 2.189 178.790 176.600 0.002 0.000 1.049 291 K CA 0.598 56.897 56.287 0.020 0.000 0.931 291 K CB -0.089 32.447 32.500 0.059 0.000 0.714 291 K HN -0.022 nan 8.250 nan 0.000 0.440 292 V N 1.532 121.444 119.914 -0.003 0.000 2.343 292 V HA -0.238 3.883 4.120 0.001 0.000 0.247 292 V C 2.172 178.172 176.094 -0.158 0.000 1.051 292 V CA 1.416 63.712 62.300 -0.005 0.000 1.036 292 V CB -0.358 31.505 31.823 0.066 0.000 0.654 292 V HN 0.278 nan 8.190 nan 0.000 0.451 293 L N -0.102 120.934 121.223 -0.311 0.000 2.046 293 L HA -0.171 4.170 4.340 0.001 0.000 0.208 293 L C 2.366 179.047 176.870 -0.315 0.000 1.077 293 L CA 1.995 56.447 54.840 -0.646 0.000 0.747 293 L CB -0.712 40.909 42.059 -0.730 0.000 0.896 293 L HN 0.285 nan 8.230 nan 0.000 0.432 294 Q N -0.547 119.152 119.800 -0.169 0.000 2.224 294 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 294 Q C 1.931 177.889 176.000 -0.071 0.000 0.970 294 Q CA 1.317 57.059 55.803 -0.102 0.000 0.865 294 Q CB -0.153 28.548 28.738 -0.062 0.000 0.922 294 Q HN 0.558 nan 8.270 nan 0.000 0.445 295 N N -0.845 117.840 118.700 -0.024 0.000 2.171 295 N HA -0.100 4.641 4.740 0.001 0.000 0.184 295 N C 1.177 176.667 175.510 -0.032 0.000 1.021 295 N CA 0.916 53.951 53.050 -0.025 0.000 0.854 295 N CB -0.369 38.156 38.487 0.064 0.000 0.994 295 N HN 0.213 nan 8.380 nan 0.000 0.426 296 F N 1.920 121.739 119.950 -0.218 0.000 2.171 296 F HA 0.015 4.543 4.527 0.002 0.000 0.300 296 F C 2.284 177.962 175.800 -0.204 0.000 1.090 296 F CA 0.772 58.661 58.000 -0.186 0.000 1.293 296 F CB -0.338 38.615 39.000 -0.079 0.000 1.013 296 F HN -0.014 nan 8.300 nan 0.000 0.486 297 R N -0.308 120.163 120.500 -0.050 0.000 2.105 297 R HA -0.133 4.207 4.340 0.001 0.000 0.239 297 R C 2.516 178.708 176.300 -0.180 0.000 1.135 297 R CA 1.196 57.213 56.100 -0.138 0.000 0.967 297 R CB -1.186 29.036 30.300 -0.130 0.000 0.861 297 R HN 0.399 nan 8.270 nan 0.000 0.442 298 G N 1.596 110.280 108.800 -0.193 0.000 2.404 298 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 298 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 298 G C 1.425 176.135 174.900 -0.317 0.000 1.174 298 G CA 0.301 45.264 45.100 -0.229 0.000 0.780 298 G HN 0.061 nan 8.290 nan 0.000 0.537 299 I N 0.868 121.167 120.570 -0.451 0.000 2.208 299 I HA -0.120 4.051 4.170 0.001 0.000 0.245 299 I C 2.869 178.794 176.117 -0.321 0.000 1.097 299 I CA 0.838 61.823 61.300 -0.525 0.000 1.363 299 I CB -1.227 36.321 38.000 -0.753 0.000 1.051 299 I HN 0.114 nan 8.210 nan 0.000 0.413 300 V N 1.170 120.820 119.914 -0.440 0.000 2.515 300 V HA -0.280 3.841 4.120 0.001 0.000 0.250 300 V C 2.155 178.083 176.094 -0.277 0.000 1.058 300 V CA 2.365 64.289 62.300 -0.625 0.000 1.064 300 V CB -0.377 30.894 31.823 -0.920 0.000 0.675 300 V HN 0.341 nan 8.190 nan 0.000 0.461 301 D N -0.407 119.862 120.400 -0.219 0.000 2.149 301 D HA -0.131 4.510 4.640 0.001 0.000 0.201 301 D C 2.371 178.612 176.300 -0.100 0.000 0.972 301 D CA 1.226 55.141 54.000 -0.142 0.000 0.835 301 D CB -0.108 40.616 40.800 -0.127 0.000 0.966 301 D HN 0.398 nan 8.370 nan 0.000 0.476 302 R N -0.260 120.182 120.500 -0.097 0.000 2.073 302 R HA -0.060 4.280 4.340 0.001 0.000 0.234 302 R C 2.478 178.799 176.300 0.035 0.000 1.134 302 R CA 0.867 56.950 56.100 -0.029 0.000 0.952 302 R CB -0.391 29.887 30.300 -0.037 0.000 0.850 302 R HN 0.293 nan 8.270 nan 0.000 0.433 303 L N 0.880 122.172 121.223 0.115 0.000 2.131 303 L HA -0.161 4.180 4.340 0.001 0.000 0.210 303 L C 1.549 178.432 176.870 0.022 0.000 1.092 303 L CA 0.913 55.886 54.840 0.222 0.000 0.759 303 L CB -0.430 41.933 42.059 0.507 0.000 0.903 303 L HN 0.204 nan 8.230 nan 0.000 0.435 304 N N 0.094 118.755 118.700 -0.067 0.000 2.550 304 N HA -0.086 4.655 4.740 0.001 0.000 0.186 304 N C 1.352 176.794 175.510 -0.114 0.000 1.110 304 N CA 0.889 53.847 53.050 -0.153 0.000 0.912 304 N CB 0.177 38.577 38.487 -0.145 0.000 0.968 304 N HN 0.416 nan 8.380 nan 0.000 0.448 305 K N -0.609 119.738 120.400 -0.088 0.000 2.425 305 K HA 0.174 4.495 4.320 0.001 0.000 0.201 305 K C 0.056 176.594 176.600 -0.103 0.000 1.128 305 K CA -0.104 56.133 56.287 -0.084 0.000 1.000 305 K CB 1.258 33.717 32.500 -0.070 0.000 0.961 305 K HN -0.141 nan 8.250 nan 0.000 0.555 306 V N 2.569 122.398 119.914 -0.141 0.000 2.529 306 V HA 0.013 4.133 4.120 0.001 0.000 0.292 306 V C 0.625 176.602 176.094 -0.195 0.000 1.028 306 V CA 0.513 62.657 62.300 -0.261 0.000 1.074 306 V CB 0.424 31.898 31.823 -0.582 0.000 0.958 306 V HN 0.224 nan 8.190 nan 0.000 0.481 307 L N 6.608 127.735 121.223 -0.159 0.000 2.600 307 L HA 0.335 4.676 4.340 0.001 0.000 0.213 307 L C 0.170 177.012 176.870 -0.048 0.000 1.045 307 L CA 0.484 55.276 54.840 -0.079 0.000 0.863 307 L CB 0.813 42.840 42.059 -0.053 0.000 1.189 307 L HN 0.627 nan 8.230 nan 0.000 0.484 308 V N -4.002 115.879 119.914 -0.056 0.000 3.074 308 V HA 0.535 4.655 4.120 0.001 0.000 0.314 308 V C -1.113 175.006 176.094 0.042 0.000 1.117 308 V CA -1.306 60.997 62.300 0.005 0.000 1.014 308 V CB 2.048 33.876 31.823 0.008 0.000 1.057 308 V HN 0.118 nan 8.190 nan 0.000 0.438 309 C N 4.073 123.432 119.300 0.098 0.000 2.344 309 C HA 0.631 5.092 4.460 0.001 0.000 0.326 309 C C 1.355 176.395 174.990 0.083 0.000 1.201 309 C CA -0.298 58.802 59.018 0.137 0.000 1.410 309 C CB -0.470 27.380 27.740 0.183 0.000 2.070 309 C HN 0.974 nan 8.230 nan 0.000 0.445 310 I N 3.797 124.408 120.570 0.069 0.000 2.406 310 I HA 0.052 4.223 4.170 0.001 0.000 0.249 310 I C 2.031 178.171 176.117 0.039 0.000 1.122 310 I CA 1.844 63.171 61.300 0.045 0.000 1.431 310 I CB -0.538 37.482 38.000 0.035 0.000 1.087 310 I HN 0.632 nan 8.210 nan 0.000 0.424 311 S N -0.451 115.276 115.700 0.044 0.000 2.428 311 S HA -0.066 4.404 4.470 0.001 0.000 0.230 311 S C 0.626 175.240 174.600 0.024 0.000 1.014 311 S CA 0.622 58.840 58.200 0.030 0.000 0.957 311 S CB -0.390 62.830 63.200 0.032 0.000 0.784 311 S HN 0.594 nan 8.310 nan 0.000 0.499 312 D N 0.986 121.408 120.400 0.036 0.000 2.736 312 D HA 0.450 5.091 4.640 0.001 0.000 0.243 312 D C -2.614 173.714 176.300 0.046 0.000 1.304 312 D CA -2.157 51.862 54.000 0.032 0.000 0.934 312 D CB 2.078 42.898 40.800 0.034 0.000 1.382 312 D HN -0.134 nan 8.370 nan 0.000 0.571 313 P HA 0.117 nan 4.420 nan 0.000 0.231 313 P C 0.285 177.617 177.300 0.053 0.000 1.168 313 P CA 0.584 63.711 63.100 0.044 0.000 0.779 313 P CB 0.269 31.988 31.700 0.031 0.000 0.844 314 N N -0.813 117.919 118.700 0.054 0.000 2.398 314 N HA 0.049 4.790 4.740 0.001 0.000 0.188 314 N C -0.038 175.533 175.510 0.101 0.000 1.122 314 N CA -0.125 52.965 53.050 0.066 0.000 0.866 314 N CB 0.005 38.523 38.487 0.053 0.000 0.970 314 N HN 0.025 nan 8.380 nan 0.000 0.462 315 I N 1.639 122.273 120.570 0.106 0.000 2.436 315 I HA 0.001 4.172 4.170 0.001 0.000 0.289 315 I C 0.312 176.529 176.117 0.167 0.000 1.083 315 I CA -0.090 61.291 61.300 0.136 0.000 1.372 315 I CB -0.046 37.967 38.000 0.022 0.000 1.408 315 I HN 0.174 nan 8.210 nan 0.000 0.516 316 N N 7.061 125.890 118.700 0.214 0.000 2.430 316 N HA 0.083 4.824 4.740 0.001 0.000 0.265 316 N C 1.000 176.671 175.510 0.270 0.000 1.100 316 N CA -0.415 52.748 53.050 0.189 0.000 0.961 316 N CB 1.251 39.815 38.487 0.128 0.000 1.075 316 N HN 0.342 nan 8.380 nan 0.000 0.478 317 I N 3.186 123.903 120.570 0.244 0.000 2.202 317 I HA -0.216 3.955 4.170 0.001 0.000 0.242 317 I C 1.709 178.009 176.117 0.304 0.000 1.091 317 I CA 0.913 62.411 61.300 0.329 0.000 1.368 317 I CB -1.116 37.015 38.000 0.218 0.000 1.058 317 I HN 0.518 nan 8.210 nan 0.000 0.410 318 N N 0.987 119.802 118.700 0.191 0.000 2.223 318 N HA -0.122 4.619 4.740 0.001 0.000 0.185 318 N C 1.738 177.319 175.510 0.119 0.000 1.016 318 N CA 0.911 54.053 53.050 0.153 0.000 0.863 318 N CB -0.105 38.443 38.487 0.101 0.000 0.983 318 N HN 0.185 nan 8.380 nan 0.000 0.429 319 I N -0.412 120.203 120.570 0.075 0.000 2.202 319 I HA -0.238 3.933 4.170 0.001 0.000 0.242 319 I C 1.479 177.479 176.117 -0.195 0.000 1.091 319 I CA 1.235 62.489 61.300 -0.077 0.000 1.368 319 I CB -1.224 36.690 38.000 -0.143 0.000 1.058 319 I HN 0.163 nan 8.210 nan 0.000 0.410 320 Y N 1.057 121.282 120.300 -0.124 0.000 2.395 320 Y HA -0.072 4.478 4.550 0.001 0.000 0.293 320 Y C 2.515 178.344 175.900 -0.118 0.000 1.123 320 Y CA 0.912 58.800 58.100 -0.353 0.000 1.227 320 Y CB -0.261 37.909 38.460 -0.483 0.000 1.012 320 Y HN 0.111 nan 8.280 nan 0.000 0.552 321 K N -0.095 120.514 120.400 0.348 0.000 2.097 321 K HA -0.144 4.177 4.320 0.001 0.000 0.205 321 K C 1.634 178.443 176.600 0.347 0.000 1.050 321 K CA 1.221 57.805 56.287 0.495 0.000 0.938 321 K CB -0.092 32.691 32.500 0.471 0.000 0.718 321 K HN 0.261 nan 8.250 nan 0.000 0.442 322 N N 0.982 119.780 118.700 0.163 0.000 2.216 322 N HA -0.130 4.611 4.740 0.001 0.000 0.183 322 N C 1.661 177.136 175.510 -0.058 0.000 1.017 322 N CA 1.049 54.134 53.050 0.058 0.000 0.861 322 N CB 0.032 38.534 38.487 0.025 0.000 0.986 322 N HN 0.027 nan 8.380 nan 0.000 0.428 323 K N 0.723 121.007 120.400 -0.194 0.000 2.062 323 K HA 0.074 4.394 4.320 0.001 0.000 0.205 323 K C 1.810 178.262 176.600 -0.248 0.000 1.051 323 K CA 1.056 57.146 56.287 -0.328 0.000 0.941 323 K CB -0.484 31.658 32.500 -0.597 0.000 0.719 323 K HN 0.108 nan 8.250 nan 0.000 0.440 324 F N 1.132 121.093 119.950 0.018 0.000 2.186 324 F HA -0.095 4.433 4.527 0.002 0.000 0.299 324 F C 2.322 178.162 175.800 0.067 0.000 1.090 324 F CA 0.883 58.936 58.000 0.089 0.000 1.307 324 F CB -0.137 39.085 39.000 0.370 0.000 1.019 324 F HN 0.048 nan 8.300 nan 0.000 0.489 325 K N 0.685 121.208 120.400 0.205 0.000 2.074 325 K HA -0.276 4.044 4.320 0.001 0.000 0.209 325 K C 1.545 178.105 176.600 -0.067 0.000 1.048 325 K CA 2.233 58.525 56.287 0.009 0.000 0.926 325 K CB -0.382 31.965 32.500 -0.254 0.000 0.713 325 K HN 0.191 nan 8.250 nan 0.000 0.444 326 D N 0.380 120.738 120.400 -0.070 0.000 2.277 326 D HA -0.079 4.562 4.640 0.001 0.000 0.208 326 D C 1.878 178.114 176.300 -0.106 0.000 0.962 326 D CA 0.809 54.762 54.000 -0.079 0.000 0.865 326 D CB 0.206 40.957 40.800 -0.081 0.000 0.939 326 D HN 0.204 nan 8.370 nan 0.000 0.510 327 K N -0.793 119.498 120.400 -0.182 0.000 2.007 327 K HA -0.120 4.200 4.320 0.001 0.000 0.206 327 K C 1.217 177.626 176.600 -0.317 0.000 1.047 327 K CA 0.925 57.013 56.287 -0.331 0.000 0.937 327 K CB -0.170 31.978 32.500 -0.587 0.000 0.718 327 K HN 0.220 nan 8.250 nan 0.000 0.438 328 Y N 1.256 121.384 120.300 -0.288 0.000 2.490 328 Y HA 0.138 4.689 4.550 0.002 0.000 0.281 328 Y C -0.083 175.556 175.900 -0.435 0.000 1.174 328 Y CA -0.220 57.579 58.100 -0.501 0.000 1.295 328 Y CB 0.547 38.187 38.460 -1.367 0.000 1.062 328 Y HN -0.005 nan 8.280 nan 0.000 0.522 329 K N -0.294 120.005 120.400 -0.169 0.000 3.096 329 K HA -0.223 4.098 4.320 0.001 0.000 0.266 329 K C -0.641 175.991 176.600 0.053 0.000 1.043 329 K CA 0.553 56.828 56.287 -0.020 0.000 0.758 329 K CB -2.712 29.837 32.500 0.081 0.000 1.260 329 K HN 0.410 nan 8.250 nan 0.000 0.481 330 F N 0.041 120.056 119.950 0.108 0.000 2.444 330 F HA 0.194 4.721 4.527 0.001 0.000 0.331 330 F C 1.692 177.493 175.800 0.003 0.000 1.167 330 F CA -1.027 57.002 58.000 0.049 0.000 1.262 330 F CB 0.648 39.618 39.000 -0.051 0.000 1.196 330 F HN -0.047 nan 8.300 nan 0.000 0.583 331 V N -0.279 119.797 119.914 0.269 0.000 2.547 331 V HA 0.501 4.622 4.120 0.001 0.000 0.299 331 V C -0.664 175.550 176.094 0.200 0.000 1.040 331 V CA -0.832 61.574 62.300 0.176 0.000 0.913 331 V CB 1.617 33.532 31.823 0.154 0.000 0.992 331 V HN 0.831 nan 8.190 nan 0.000 0.449 332 E N 2.334 122.650 120.200 0.194 0.000 2.171 332 E HA 0.424 4.774 4.350 0.001 0.000 0.271 332 E C -1.043 175.661 176.600 0.172 0.000 0.916 332 E CA -0.700 55.868 56.400 0.280 0.000 0.774 332 E CB 1.734 31.632 29.700 0.331 0.000 1.128 332 E HN 1.016 nan 8.360 nan 0.000 0.403 333 D N 1.789 122.276 120.400 0.144 0.000 2.478 333 D HA 0.093 4.734 4.640 0.001 0.000 0.269 333 D C 0.543 176.889 176.300 0.077 0.000 1.232 333 D CA -0.443 53.611 54.000 0.090 0.000 1.059 333 D CB 0.591 41.429 40.800 0.064 0.000 1.104 333 D HN 0.215 nan 8.370 nan 0.000 0.566 334 S N -1.116 114.616 115.700 0.054 0.000 2.442 334 S HA -0.130 4.340 4.470 0.001 0.000 0.236 334 S C 1.346 175.967 174.600 0.034 0.000 1.007 334 S CA 0.898 59.124 58.200 0.044 0.000 0.965 334 S CB -0.342 62.878 63.200 0.033 0.000 0.773 334 S HN 0.504 nan 8.310 nan 0.000 0.504 335 E N -0.458 119.758 120.200 0.026 0.000 2.318 335 E HA 0.176 4.527 4.350 0.001 0.000 0.193 335 E C 1.424 178.021 176.600 -0.005 0.000 0.998 335 E CA 0.415 56.820 56.400 0.008 0.000 0.859 335 E CB 0.241 29.940 29.700 -0.002 0.000 0.812 335 E HN 0.534 nan 8.360 nan 0.000 0.492 336 G N 1.849 110.653 108.800 0.007 0.000 2.192 336 G HA2 -0.225 3.736 3.960 0.001 0.000 0.193 336 G HA3 -0.225 3.736 3.960 0.001 0.000 0.193 336 G C 0.206 175.013 174.900 -0.155 0.000 0.999 336 G CA -0.144 44.938 45.100 -0.029 0.000 0.659 336 G HN 0.070 nan 8.290 nan 0.000 0.503 337 K N 1.119 121.467 120.400 -0.087 0.000 2.368 337 K HA 0.541 4.862 4.320 0.001 0.000 0.282 337 K C 0.002 176.626 176.600 0.041 0.000 1.035 337 K CA -0.190 56.030 56.287 -0.111 0.000 0.973 337 K CB -0.065 32.407 32.500 -0.047 0.000 0.957 337 K HN 0.329 nan 8.250 nan 0.000 0.474 338 Y N 2.009 122.296 120.300 -0.022 0.000 2.352 338 Y HA 0.351 4.901 4.550 0.001 0.000 0.326 338 Y C 0.741 176.573 175.900 -0.114 0.000 1.166 338 Y CA -0.812 57.263 58.100 -0.042 0.000 1.182 338 Y CB 1.806 40.221 38.460 -0.076 0.000 1.216 338 Y HN 0.750 nan 8.280 nan 0.000 0.474 339 S N 1.205 116.958 115.700 0.089 0.000 2.671 339 S HA 0.626 5.097 4.470 0.001 0.000 0.277 339 S C -1.331 173.302 174.600 0.056 0.000 1.165 339 S CA -1.044 57.153 58.200 -0.004 0.000 0.822 339 S CB 1.429 64.649 63.200 0.033 0.000 1.150 339 S HN 0.533 nan 8.310 nan 0.000 0.479 340 I N 1.818 122.423 120.570 0.059 0.000 2.312 340 I HA 0.296 4.467 4.170 0.001 0.000 0.290 340 I C -0.664 175.546 176.117 0.154 0.000 1.008 340 I CA -0.299 61.114 61.300 0.187 0.000 1.226 340 I CB 1.043 39.111 38.000 0.113 0.000 1.371 340 I HN 0.697 nan 8.210 nan 0.000 0.468 341 D N 6.080 126.604 120.400 0.206 0.000 2.336 341 D HA 0.107 4.748 4.640 0.001 0.000 0.249 341 D C 0.979 177.399 176.300 0.200 0.000 1.213 341 D CA -0.194 53.907 54.000 0.168 0.000 0.870 341 D CB 1.436 42.332 40.800 0.159 0.000 1.076 341 D HN 0.278 nan 8.370 nan 0.000 0.483 342 V N 4.049 124.061 119.914 0.163 0.000 2.324 342 V HA -0.253 3.868 4.120 0.001 0.000 0.250 342 V C 2.254 178.494 176.094 0.242 0.000 1.060 342 V CA 2.123 64.543 62.300 0.202 0.000 1.042 342 V CB -0.609 31.301 31.823 0.144 0.000 0.650 342 V HN 0.714 nan 8.190 nan 0.000 0.450 343 E N -0.073 120.231 120.200 0.172 0.000 2.072 343 E HA -0.178 4.173 4.350 0.001 0.000 0.191 343 E C 2.385 179.074 176.600 0.148 0.000 0.985 343 E CA 1.393 57.879 56.400 0.143 0.000 0.801 343 E CB -0.062 29.698 29.700 0.099 0.000 0.750 343 E HN 0.618 nan 8.360 nan 0.000 0.452 344 S N 0.409 116.209 115.700 0.167 0.000 2.359 344 S HA -0.181 4.290 4.470 0.001 0.000 0.224 344 S C 1.555 176.274 174.600 0.198 0.000 1.035 344 S CA 1.303 59.602 58.200 0.166 0.000 1.018 344 S CB -0.464 62.846 63.200 0.183 0.000 0.876 344 S HN 0.395 nan 8.310 nan 0.000 0.448 345 F N 2.439 122.463 119.950 0.124 0.000 2.134 345 F HA -0.132 4.396 4.527 0.001 0.000 0.299 345 F C 1.992 177.842 175.800 0.083 0.000 1.097 345 F CA 1.754 59.813 58.000 0.098 0.000 1.264 345 F CB -0.639 38.396 39.000 0.057 0.000 1.001 345 F HN 0.147 nan 8.300 nan 0.000 0.479 346 D N 0.028 120.469 120.400 0.069 0.000 2.117 346 D HA -0.222 4.419 4.640 0.001 0.000 0.197 346 D C 2.297 178.608 176.300 0.019 0.000 0.987 346 D CA 1.534 55.571 54.000 0.061 0.000 0.829 346 D CB -0.224 40.696 40.800 0.199 0.000 0.961 346 D HN 0.288 nan 8.370 nan 0.000 0.460 347 K N -0.470 119.946 120.400 0.026 0.000 2.057 347 K HA -0.141 4.180 4.320 0.001 0.000 0.207 347 K C 2.120 178.698 176.600 -0.037 0.000 1.049 347 K CA 0.862 57.156 56.287 0.011 0.000 0.931 347 K CB -0.207 32.308 32.500 0.025 0.000 0.714 347 K HN 0.162 nan 8.250 nan 0.000 0.440 348 L N 0.442 121.626 121.223 -0.065 0.000 2.027 348 L HA -0.168 4.172 4.340 0.001 0.000 0.206 348 L C 2.154 178.898 176.870 -0.210 0.000 1.074 348 L CA 1.655 56.432 54.840 -0.105 0.000 0.745 348 L CB -0.812 41.227 42.059 -0.034 0.000 0.898 348 L HN 0.239 nan 8.230 nan 0.000 0.433 349 Y N 0.630 120.636 120.300 -0.489 0.000 2.097 349 Y HA -0.298 4.254 4.550 0.002 0.000 0.282 349 Y C 2.425 178.107 175.900 -0.362 0.000 1.152 349 Y CA 2.332 60.096 58.100 -0.561 0.000 1.136 349 Y CB -0.152 37.794 38.460 -0.855 0.000 0.975 349 Y HN 0.182 nan 8.280 nan 0.000 0.498 350 K N -0.515 119.834 120.400 -0.085 0.000 2.148 350 K HA -0.102 4.218 4.320 0.001 0.000 0.204 350 K C 2.223 178.738 176.600 -0.141 0.000 1.050 350 K CA 1.281 57.550 56.287 -0.030 0.000 0.942 350 K CB -0.132 32.482 32.500 0.190 0.000 0.724 350 K HN 0.234 nan 8.250 nan 0.000 0.446 351 S N 1.503 117.114 115.700 -0.148 0.000 2.355 351 S HA -0.054 4.416 4.470 0.001 0.000 0.222 351 S C 1.928 176.460 174.600 -0.115 0.000 1.031 351 S CA 0.982 59.093 58.200 -0.149 0.000 0.993 351 S CB -0.161 62.976 63.200 -0.105 0.000 0.859 351 S HN 0.180 nan 8.310 nan 0.000 0.453 352 L N 0.426 121.550 121.223 -0.165 0.000 2.093 352 L HA -0.043 4.297 4.340 0.001 0.000 0.208 352 L C 2.421 179.215 176.870 -0.126 0.000 1.085 352 L CA 0.799 55.580 54.840 -0.097 0.000 0.755 352 L CB -0.361 41.545 42.059 -0.254 0.000 0.904 352 L HN 0.311 nan 8.230 nan 0.000 0.435 353 M N -1.611 117.639 119.600 -0.582 0.000 2.325 353 M HA 0.040 4.521 4.480 0.001 0.000 0.265 353 M C 1.822 177.656 176.300 -0.777 0.000 1.094 353 M CA 1.561 56.309 55.300 -0.920 0.000 1.161 353 M CB -0.553 30.936 32.600 -1.853 0.000 1.358 353 M HN 0.119 nan 8.290 nan 0.000 0.446 354 F N -1.582 118.223 119.950 -0.241 0.000 2.724 354 F HA 0.331 4.858 4.527 0.000 0.000 0.306 354 F C 2.116 177.820 175.800 -0.160 0.000 1.100 354 F CA -0.037 57.848 58.000 -0.191 0.000 1.255 354 F CB -0.387 38.489 39.000 -0.208 0.000 1.072 354 F HN 0.140 nan 8.300 nan 0.000 0.589 355 G N 0.750 109.503 108.800 -0.078 0.000 2.499 355 G HA2 -0.067 3.893 3.960 0.001 0.000 0.213 355 G HA3 -0.067 3.893 3.960 0.001 0.000 0.213 355 G C 0.197 174.923 174.900 -0.289 0.000 1.230 355 G CA -0.036 44.917 45.100 -0.246 0.000 0.813 355 G HN 0.125 nan 8.290 nan 0.000 0.542 356 F N 2.662 122.552 119.950 -0.100 0.000 2.494 356 F HA 0.407 4.934 4.527 0.001 0.000 0.351 356 F C 0.801 176.524 175.800 -0.129 0.000 1.205 356 F CA -0.059 57.867 58.000 -0.124 0.000 1.125 356 F CB 0.322 39.219 39.000 -0.173 0.000 1.268 356 F HN 0.070 nan 8.300 nan 0.000 0.593 357 T N -1.591 112.973 114.554 0.016 0.000 2.909 357 T HA 0.244 4.594 4.350 0.001 0.000 0.299 357 T C 0.725 175.372 174.700 -0.089 0.000 1.073 357 T CA -0.886 61.194 62.100 -0.034 0.000 0.999 357 T CB 1.879 70.742 68.868 -0.008 0.000 1.098 357 T HN 0.565 nan 8.240 nan 0.000 0.477 358 E N 1.290 121.406 120.200 -0.141 0.000 2.130 358 E HA -0.193 4.158 4.350 0.001 0.000 0.196 358 E C 1.493 177.936 176.600 -0.262 0.000 0.998 358 E CA 2.068 58.357 56.400 -0.184 0.000 0.806 358 E CB -0.305 29.293 29.700 -0.170 0.000 0.738 358 E HN 0.795 nan 8.360 nan 0.000 0.459 359 T N 0.845 115.200 114.554 -0.333 0.000 2.701 359 T HA -0.106 4.244 4.350 0.001 0.000 0.263 359 T C 1.628 176.247 174.700 -0.134 0.000 1.040 359 T CA 1.182 63.121 62.100 -0.269 0.000 1.147 359 T CB -0.302 68.421 68.868 -0.242 0.000 0.865 359 T HN 0.167 nan 8.240 nan 0.000 0.426 360 N N 1.073 119.716 118.700 -0.095 0.000 2.120 360 N HA 0.022 4.762 4.740 0.001 0.000 0.188 360 N C 1.863 177.360 175.510 -0.020 0.000 1.024 360 N CA 0.933 53.948 53.050 -0.057 0.000 0.852 360 N CB -0.426 38.021 38.487 -0.066 0.000 1.003 360 N HN 0.382 nan 8.380 nan 0.000 0.424 361 I N 0.861 121.423 120.570 -0.014 0.000 2.202 361 I HA -0.216 3.955 4.170 0.001 0.000 0.242 361 I C 2.248 178.424 176.117 0.099 0.000 1.091 361 I CA 0.977 62.313 61.300 0.061 0.000 1.368 361 I CB -0.274 37.712 38.000 -0.024 0.000 1.058 361 I HN 0.051 nan 8.210 nan 0.000 0.410 362 A N -0.008 122.804 122.820 -0.013 0.000 1.940 362 A HA -0.255 4.065 4.320 0.001 0.000 0.219 362 A C 2.352 179.959 177.584 0.039 0.000 1.176 362 A CA 1.746 53.775 52.037 -0.014 0.000 0.631 362 A CB -0.536 18.389 19.000 -0.126 0.000 0.814 362 A HN 0.426 nan 8.150 nan 0.000 0.446 363 E N 0.047 120.258 120.200 0.019 0.000 2.072 363 E HA -0.206 4.145 4.350 0.001 0.000 0.191 363 E C 1.749 178.380 176.600 0.053 0.000 0.985 363 E CA 1.460 57.880 56.400 0.033 0.000 0.801 363 E CB -0.261 29.440 29.700 0.002 0.000 0.750 363 E HN 0.641 nan 8.360 nan 0.000 0.452 364 N N -1.019 117.721 118.700 0.067 0.000 2.396 364 N HA -0.116 4.625 4.740 0.001 0.000 0.180 364 N C 0.817 176.304 175.510 -0.038 0.000 1.028 364 N CA 0.709 53.771 53.050 0.020 0.000 0.893 364 N CB 0.011 38.517 38.487 0.033 0.000 0.967 364 N HN 0.104 nan 8.380 nan 0.000 0.440 365 Y N 0.278 120.576 120.300 -0.005 0.000 2.467 365 Y HA 0.317 4.867 4.550 0.001 0.000 0.250 365 Y C 0.084 176.005 175.900 0.034 0.000 1.155 365 Y CA -0.176 57.927 58.100 0.005 0.000 1.249 365 Y CB 0.358 38.817 38.460 -0.002 0.000 1.146 365 Y HN -0.136 nan 8.280 nan 0.000 0.524 366 K N 0.448 120.947 120.400 0.166 0.000 3.071 366 K HA -0.217 4.104 4.320 0.001 0.000 0.265 366 K C -0.695 176.082 176.600 0.296 0.000 1.060 366 K CA 0.604 57.021 56.287 0.216 0.000 0.767 366 K CB -2.021 30.561 32.500 0.135 0.000 1.241 366 K HN 0.314 nan 8.250 nan 0.000 0.486 367 I N 0.862 121.535 120.570 0.172 0.000 2.412 367 I HA 0.179 4.349 4.170 0.001 0.000 0.296 367 I C 0.540 176.510 176.117 -0.244 0.000 0.987 367 I CA -0.842 60.491 61.300 0.054 0.000 1.180 367 I CB 1.536 39.581 38.000 0.075 0.000 1.340 367 I HN 0.019 nan 8.210 nan 0.000 0.455 368 K N 3.806 123.889 120.400 -0.528 0.000 2.249 368 K HA 0.377 4.698 4.320 0.001 0.000 0.280 368 K C -0.395 176.032 176.600 -0.290 0.000 1.033 368 K CA 0.055 55.904 56.287 -0.731 0.000 0.946 368 K CB 1.170 33.075 32.500 -0.991 0.000 1.005 368 K HN 0.683 nan 8.250 nan 0.000 0.469 369 T N 1.701 115.970 114.554 -0.476 0.000 2.831 369 T HA 0.385 4.736 4.350 0.001 0.000 0.287 369 T C -1.008 172.976 174.700 -1.194 0.000 1.070 369 T CA -0.936 60.707 62.100 -0.762 0.000 1.010 369 T CB 0.780 69.377 68.868 -0.452 0.000 1.264 369 T HN 0.738 nan 8.240 nan 0.000 0.532 370 R N 1.134 120.909 120.500 -1.207 0.000 2.738 370 R HA 0.616 4.956 4.340 0.001 0.000 0.268 370 R C 1.146 177.383 176.300 -0.106 0.000 1.062 370 R CA 0.087 55.786 56.100 -0.669 0.000 1.158 370 R CB 0.182 30.285 30.300 -0.329 0.000 1.046 370 R HN 0.567 nan 8.270 nan 0.000 0.493 371 A N 1.587 124.403 122.820 -0.007 0.000 1.874 371 A HA -0.027 4.294 4.320 0.001 0.000 0.214 371 A C 1.077 178.800 177.584 0.231 0.000 1.189 371 A CA 1.390 53.484 52.037 0.094 0.000 0.615 371 A CB -0.062 18.976 19.000 0.062 0.000 0.830 371 A HN 0.730 nan 8.150 nan 0.000 0.443 372 S N -4.135 111.619 115.700 0.091 0.000 2.632 372 S HA 0.466 4.937 4.470 0.001 0.000 0.289 372 S C 0.319 174.578 174.600 -0.569 0.000 1.115 372 S CA -0.365 57.771 58.200 -0.106 0.000 0.889 372 S CB 0.892 64.125 63.200 0.055 0.000 1.116 372 S HN 0.389 nan 8.310 nan 0.000 0.486 373 Y N 2.108 121.769 120.300 -1.064 0.000 2.352 373 Y HA 0.096 4.647 4.550 0.002 0.000 0.292 373 Y C 0.747 176.235 175.900 -0.687 0.000 1.136 373 Y CA 1.676 59.150 58.100 -1.043 0.000 1.227 373 Y CB -0.100 37.739 38.460 -1.035 0.000 0.991 373 Y HN 0.654 nan 8.280 nan 0.000 0.545 374 F N -0.069 119.781 119.950 -0.166 0.000 2.692 374 F HA 0.205 4.733 4.527 0.001 0.000 0.303 374 F C 1.128 176.858 175.800 -0.117 0.000 1.114 374 F CA -0.259 57.671 58.000 -0.116 0.000 1.361 374 F CB -0.263 38.740 39.000 0.005 0.000 1.063 374 F HN -0.228 nan 8.300 nan 0.000 0.550 375 S N 0.240 115.916 115.700 -0.040 0.000 2.573 375 S HA -0.030 4.441 4.470 0.001 0.000 0.277 375 S C 0.140 174.728 174.600 -0.021 0.000 1.346 375 S CA -0.576 57.619 58.200 -0.008 0.000 1.034 375 S CB 0.348 63.539 63.200 -0.014 0.000 0.879 375 S HN 0.125 nan 8.310 nan 0.000 0.528 376 D N 1.773 122.187 120.400 0.024 0.000 2.425 376 D HA 0.083 4.724 4.640 0.001 0.000 0.247 376 D C -0.014 176.301 176.300 0.025 0.000 1.147 376 D CA 0.528 54.542 54.000 0.025 0.000 0.879 376 D CB 0.870 41.695 40.800 0.042 0.000 1.179 376 D HN 0.290 nan 8.370 nan 0.000 0.456 377 S N 1.842 117.546 115.700 0.007 0.000 2.578 377 S HA 0.561 5.032 4.470 0.001 0.000 0.283 377 S C -0.103 174.515 174.600 0.031 0.000 1.195 377 S CA -0.697 57.514 58.200 0.017 0.000 1.050 377 S CB 0.639 63.830 63.200 -0.016 0.000 1.012 377 S HN 0.268 nan 8.310 nan 0.000 0.511 378 L N 3.342 124.587 121.223 0.036 0.000 2.286 378 L HA 0.559 4.900 4.340 0.001 0.000 0.265 378 L C -2.224 174.657 176.870 0.019 0.000 1.012 378 L CA -2.765 52.090 54.840 0.025 0.000 0.818 378 L CB 1.334 43.401 42.059 0.012 0.000 1.337 378 L HN 0.441 nan 8.230 nan 0.000 0.438 379 P HA 0.056 nan 4.420 nan 0.000 0.264 379 P C -2.453 174.843 177.300 -0.006 0.000 1.183 379 P CA -0.578 62.532 63.100 0.016 0.000 0.763 379 P CB -0.286 31.425 31.700 0.019 0.000 0.807 380 P HA 0.056 nan 4.420 nan 0.000 0.272 380 P C -0.754 176.512 177.300 -0.056 0.000 1.240 380 P CA -0.005 63.081 63.100 -0.023 0.000 0.791 380 P CB 0.537 32.232 31.700 -0.010 0.000 0.978 381 V N -2.205 117.664 119.914 -0.075 0.000 2.769 381 V HA 0.541 4.662 4.120 0.001 0.000 0.312 381 V C -0.186 175.803 176.094 -0.176 0.000 1.061 381 V CA -1.238 60.997 62.300 -0.109 0.000 0.931 381 V CB 1.876 33.606 31.823 -0.155 0.000 1.010 381 V HN 0.452 nan 8.190 nan 0.000 0.433 382 K N 3.548 123.805 120.400 -0.239 0.000 2.258 382 K HA 0.455 4.776 4.320 0.001 0.000 0.284 382 K C -0.662 175.735 176.600 -0.337 0.000 1.051 382 K CA -0.743 55.249 56.287 -0.492 0.000 0.923 382 K CB 0.882 33.064 32.500 -0.530 0.000 1.046 382 K HN 0.705 nan 8.250 nan 0.000 0.474 383 I N 5.408 125.776 120.570 -0.336 0.000 2.396 383 I HA -0.015 4.156 4.170 0.001 0.000 0.289 383 I C 1.472 177.497 176.117 -0.154 0.000 1.056 383 I CA 0.282 61.460 61.300 -0.202 0.000 1.365 383 I CB 1.033 38.991 38.000 -0.070 0.000 1.407 383 I HN 0.837 nan 8.210 nan 0.000 0.509 384 K N 4.414 124.748 120.400 -0.109 0.000 2.000 384 K HA -0.186 4.135 4.320 0.001 0.000 0.218 384 K C 0.612 177.187 176.600 -0.042 0.000 1.053 384 K CA 1.688 57.928 56.287 -0.078 0.000 0.946 384 K CB 0.108 32.572 32.500 -0.061 0.000 0.723 384 K HN 0.554 nan 8.250 nan 0.000 0.446 385 N N -0.741 117.958 118.700 -0.003 0.000 2.572 385 N HA 0.116 4.856 4.740 0.001 0.000 0.287 385 N C -0.282 175.238 175.510 0.017 0.000 1.136 385 N CA -0.106 52.947 53.050 0.004 0.000 0.900 385 N CB 1.183 39.678 38.487 0.013 0.000 1.484 385 N HN 0.006 nan 8.380 nan 0.000 0.526 386 L N 2.473 123.674 121.223 -0.038 0.000 2.313 386 L HA 0.172 4.512 4.340 0.001 0.000 0.214 386 L C 1.546 178.409 176.870 -0.011 0.000 1.119 386 L CA 0.763 55.540 54.840 -0.105 0.000 0.809 386 L CB 0.089 41.996 42.059 -0.254 0.000 0.933 386 L HN 0.521 nan 8.230 nan 0.000 0.449 387 L N -0.995 120.228 121.223 0.001 0.000 2.591 387 L HA 0.034 4.375 4.340 0.001 0.000 0.228 387 L C 0.280 177.169 176.870 0.032 0.000 1.133 387 L CA -0.030 54.821 54.840 0.017 0.000 0.880 387 L CB -0.170 41.890 42.059 0.001 0.000 1.033 387 L HN 0.092 nan 8.230 nan 0.000 0.450 388 D N 0.185 120.611 120.400 0.045 0.000 2.347 388 D HA 0.041 4.682 4.640 0.001 0.000 0.235 388 D C 0.825 177.166 176.300 0.067 0.000 1.149 388 D CA -0.051 53.979 54.000 0.050 0.000 0.850 388 D CB 0.596 41.426 40.800 0.050 0.000 1.061 388 D HN -0.070 nan 8.370 nan 0.000 0.487 389 N N 2.738 121.467 118.700 0.048 0.000 2.571 389 N HA -0.081 4.660 4.740 0.001 0.000 0.189 389 N C 0.645 176.180 175.510 0.042 0.000 1.154 389 N CA 0.395 53.468 53.050 0.039 0.000 0.907 389 N CB 0.337 38.835 38.487 0.019 0.000 0.977 389 N HN 0.641 nan 8.380 nan 0.000 0.449 390 E N -0.282 119.952 120.200 0.056 0.000 2.385 390 E HA 0.078 4.429 4.350 0.001 0.000 0.194 390 E C 1.253 177.917 176.600 0.107 0.000 1.013 390 E CA 0.241 56.680 56.400 0.065 0.000 0.866 390 E CB 0.460 30.193 29.700 0.055 0.000 0.832 390 E HN 0.221 nan 8.360 nan 0.000 0.500 391 I N -0.635 120.018 120.570 0.137 0.000 2.899 391 I HA 0.015 4.186 4.170 0.001 0.000 0.257 391 I C 0.277 176.554 176.117 0.267 0.000 1.115 391 I CA 0.718 62.162 61.300 0.239 0.000 1.451 391 I CB -0.054 38.092 38.000 0.243 0.000 1.251 391 I HN -0.036 nan 8.210 nan 0.000 0.456 392 Y N 1.636 121.915 120.300 -0.035 0.000 2.386 392 Y HA 0.421 4.972 4.550 0.001 0.000 0.334 392 Y C -0.108 175.718 175.900 -0.124 0.000 1.002 392 Y CA -0.941 57.027 58.100 -0.221 0.000 1.068 392 Y CB 1.422 39.620 38.460 -0.437 0.000 1.203 392 Y HN 0.059 nan 8.280 nan 0.000 0.443 393 T N 2.381 116.663 114.554 -0.452 0.000 2.942 393 T HA 0.445 4.796 4.350 0.001 0.000 0.289 393 T C 0.930 175.414 174.700 -0.360 0.000 1.044 393 T CA -0.756 61.183 62.100 -0.268 0.000 1.023 393 T CB 1.582 70.353 68.868 -0.161 0.000 1.123 393 T HN 0.653 nan 8.240 nan 0.000 0.512 394 I N 0.312 120.791 120.570 -0.151 0.000 2.252 394 I HA -0.089 4.082 4.170 0.001 0.000 0.245 394 I C 2.647 178.708 176.117 -0.093 0.000 1.102 394 I CA 1.336 62.583 61.300 -0.090 0.000 1.385 394 I CB -0.162 37.824 38.000 -0.022 0.000 1.064 394 I HN 0.782 nan 8.210 nan 0.000 0.414 395 E N 0.071 120.216 120.200 -0.093 0.000 2.230 395 E HA -0.100 4.251 4.350 0.001 0.000 0.192 395 E C 1.208 177.761 176.600 -0.078 0.000 0.987 395 E CA 0.743 57.102 56.400 -0.068 0.000 0.841 395 E CB 0.250 29.917 29.700 -0.055 0.000 0.783 395 E HN 0.505 nan 8.360 nan 0.000 0.481 396 E N -0.849 119.274 120.200 -0.128 0.000 2.676 396 E HA 0.143 4.494 4.350 0.001 0.000 0.225 396 E C 0.686 177.183 176.600 -0.171 0.000 0.944 396 E CA 0.168 56.507 56.400 -0.101 0.000 1.156 396 E CB 1.423 31.086 29.700 -0.062 0.000 1.117 396 E HN 0.218 nan 8.360 nan 0.000 0.523 397 G N 1.698 110.230 108.800 -0.447 0.000 2.622 397 G HA2 -0.398 3.563 3.960 0.001 0.000 0.307 397 G HA3 -0.398 3.563 3.960 0.001 0.000 0.307 397 G C 0.577 175.109 174.900 -0.613 0.000 1.226 397 G CA 0.701 45.261 45.100 -0.900 0.000 0.997 397 G HN 0.261 nan 8.290 nan 0.000 0.551 398 F N 1.678 121.635 119.950 0.012 0.000 2.293 398 F HA 0.149 4.676 4.527 0.001 0.000 0.297 398 F C 1.894 177.759 175.800 0.108 0.000 1.089 398 F CA 0.861 58.976 58.000 0.191 0.000 1.377 398 F CB -0.008 39.199 39.000 0.344 0.000 1.051 398 F HN 0.134 nan 8.300 nan 0.000 0.511 399 N N 2.140 120.987 118.700 0.244 0.000 3.193 399 N HA 0.109 4.850 4.740 0.001 0.000 0.312 399 N C -0.461 175.100 175.510 0.084 0.000 1.261 399 N CA 0.329 53.478 53.050 0.164 0.000 1.208 399 N CB -0.482 38.105 38.487 0.166 0.000 1.471 399 N HN 0.232 nan 8.380 nan 0.000 0.548 400 I N 0.856 121.476 120.570 0.083 0.000 2.452 400 I HA -0.063 4.107 4.170 0.001 0.000 0.287 400 I C 1.728 177.867 176.117 0.037 0.000 1.079 400 I CA -0.194 61.130 61.300 0.040 0.000 1.387 400 I CB 0.773 38.799 38.000 0.043 0.000 1.404 400 I HN 0.240 nan 8.210 nan 0.000 0.522 401 S N 2.765 118.475 115.700 0.016 0.000 2.383 401 S HA -0.149 4.322 4.470 0.001 0.000 0.227 401 S C 1.129 175.736 174.600 0.012 0.000 1.026 401 S CA 0.826 59.032 58.200 0.010 0.000 0.981 401 S CB -0.184 63.014 63.200 -0.003 0.000 0.818 401 S HN 0.665 nan 8.310 nan 0.000 0.472 402 D N 1.222 121.629 120.400 0.011 0.000 2.371 402 D HA 0.139 4.779 4.640 0.001 0.000 0.234 402 D C 1.129 177.441 176.300 0.021 0.000 1.049 402 D CA 0.526 54.533 54.000 0.012 0.000 0.907 402 D CB 0.068 40.872 40.800 0.007 0.000 0.891 402 D HN 0.343 nan 8.370 nan 0.000 0.531 403 K N 0.231 120.649 120.400 0.031 0.000 2.413 403 K HA 0.040 4.361 4.320 0.001 0.000 0.204 403 K C -0.147 176.477 176.600 0.041 0.000 1.041 403 K CA -0.136 56.176 56.287 0.041 0.000 1.082 403 K CB 0.997 33.534 32.500 0.061 0.000 0.871 403 K HN -0.135 nan 8.250 nan 0.000 0.535 404 D N 0.858 121.277 120.400 0.031 0.000 2.705 404 D HA -0.173 4.468 4.640 0.001 0.000 0.240 404 D C 0.247 176.570 176.300 0.037 0.000 1.137 404 D CA 0.546 54.562 54.000 0.026 0.000 0.677 404 D CB -0.481 40.331 40.800 0.021 0.000 1.049 404 D HN 0.091 nan 8.370 nan 0.000 0.427 405 M N -0.669 118.960 119.600 0.048 0.000 2.300 405 M HA 0.122 4.603 4.480 0.001 0.000 0.313 405 M C 1.730 178.067 176.300 0.063 0.000 0.988 405 M CA -0.061 55.281 55.300 0.071 0.000 1.012 405 M CB 0.313 32.980 32.600 0.112 0.000 1.586 405 M HN 0.252 nan 8.290 nan 0.000 0.562 406 E N 1.680 121.898 120.200 0.030 0.000 2.051 406 E HA -0.025 4.326 4.350 0.001 0.000 0.189 406 E C 0.362 176.930 176.600 -0.053 0.000 0.979 406 E CA 0.669 57.072 56.400 0.006 0.000 0.803 406 E CB 0.475 30.171 29.700 -0.008 0.000 0.761 406 E HN 0.286 nan 8.360 nan 0.000 0.451 407 K N 1.303 121.670 120.400 -0.056 0.000 2.451 407 K HA -0.039 4.282 4.320 0.001 0.000 0.280 407 K C -0.379 176.146 176.600 -0.125 0.000 1.020 407 K CA 0.454 56.681 56.287 -0.099 0.000 1.008 407 K CB 0.435 32.900 32.500 -0.058 0.000 0.917 407 K HN 0.157 nan 8.250 nan 0.000 0.478 408 E N 2.314 122.361 120.200 -0.255 0.000 2.440 408 E HA -0.274 4.077 4.350 0.001 0.000 0.246 408 E C -1.045 175.492 176.600 -0.105 0.000 1.165 408 E CA 0.678 56.925 56.400 -0.256 0.000 0.726 408 E CB -1.674 27.995 29.700 -0.053 0.000 1.271 408 E HN 0.715 nan 8.360 nan 0.000 0.397 409 Y N -3.058 117.277 120.300 0.057 0.000 3.491 409 Y HA -0.354 4.197 4.550 0.001 0.000 0.215 409 Y C 1.688 177.657 175.900 0.114 0.000 1.219 409 Y CA 0.932 59.076 58.100 0.073 0.000 1.485 409 Y CB -1.855 36.617 38.460 0.019 0.000 1.450 409 Y HN 0.250 nan 8.280 nan 0.000 0.603 410 R N 0.339 120.931 120.500 0.155 0.000 2.117 410 R HA -0.168 4.173 4.340 0.001 0.000 0.243 410 R C 2.436 178.790 176.300 0.089 0.000 1.143 410 R CA 1.426 57.589 56.100 0.106 0.000 0.968 410 R CB -0.549 29.789 30.300 0.064 0.000 0.863 410 R HN 0.638 nan 8.270 nan 0.000 0.444 411 G N -0.110 108.765 108.800 0.125 0.000 2.509 411 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 411 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 411 G C 1.084 175.986 174.900 0.003 0.000 1.124 411 G CA 0.296 45.495 45.100 0.164 0.000 0.776 411 G HN 0.381 nan 8.290 nan 0.000 0.547 412 Q N -0.544 119.147 119.800 -0.182 0.000 2.352 412 Q HA 0.109 4.449 4.340 0.001 0.000 0.212 412 Q C 0.477 175.933 176.000 -0.908 0.000 0.888 412 Q CA -0.502 54.794 55.803 -0.845 0.000 0.934 412 Q CB 0.374 28.890 28.738 -0.370 0.000 1.093 412 Q HN 0.259 nan 8.270 nan 0.000 0.523 413 N N 1.724 120.196 118.700 -0.379 0.000 2.475 413 N HA -0.017 4.724 4.740 0.001 0.000 0.267 413 N C 0.363 175.696 175.510 -0.295 0.000 1.169 413 N CA 0.434 53.175 53.050 -0.516 0.000 0.947 413 N CB 0.877 39.161 38.487 -0.339 0.000 1.061 413 N HN 0.091 nan 8.380 nan 0.000 0.466 414 K N 2.511 122.704 120.400 -0.345 0.000 2.211 414 K HA -0.060 4.261 4.320 0.001 0.000 0.203 414 K C 1.598 178.259 176.600 0.102 0.000 1.050 414 K CA 1.130 57.355 56.287 -0.102 0.000 0.945 414 K CB 0.106 32.424 32.500 -0.303 0.000 0.732 414 K HN 0.599 nan 8.250 nan 0.000 0.451 415 A N 0.944 123.734 122.820 -0.050 0.000 1.929 415 A HA -0.062 4.259 4.320 0.001 0.000 0.216 415 A C 2.000 179.597 177.584 0.022 0.000 1.176 415 A CA 1.082 53.113 52.037 -0.009 0.000 0.628 415 A CB -0.258 18.702 19.000 -0.066 0.000 0.816 415 A HN 0.123 nan 8.150 nan 0.000 0.444 416 I N -0.832 119.743 120.570 0.007 0.000 2.385 416 I HA -0.044 4.127 4.170 0.001 0.000 0.244 416 I C 0.933 177.097 176.117 0.079 0.000 1.089 416 I CA 0.620 61.938 61.300 0.029 0.000 1.410 416 I CB -0.075 37.932 38.000 0.011 0.000 1.117 416 I HN 0.196 nan 8.210 nan 0.000 0.429 417 N N 1.688 120.471 118.700 0.138 0.000 3.322 417 N HA 0.075 4.816 4.740 0.001 0.000 0.290 417 N C 0.641 176.311 175.510 0.267 0.000 1.297 417 N CA 0.187 53.359 53.050 0.203 0.000 1.167 417 N CB 0.221 38.868 38.487 0.267 0.000 1.434 417 N HN 0.154 nan 8.380 nan 0.000 0.526 418 K N 0.209 120.679 120.400 0.118 0.000 2.288 418 K HA -0.026 4.294 4.320 0.001 0.000 0.201 418 K C 1.000 177.440 176.600 -0.265 0.000 1.048 418 K CA 0.833 57.073 56.287 -0.078 0.000 0.956 418 K CB 0.384 32.830 32.500 -0.090 0.000 0.746 418 K HN 0.515 nan 8.250 nan 0.000 0.461 419 Q N -0.399 119.346 119.800 -0.092 0.000 2.432 419 Q HA 0.072 4.412 4.340 0.001 0.000 0.205 419 Q C 1.676 177.636 176.000 -0.066 0.000 0.945 419 Q CA 0.329 56.075 55.803 -0.094 0.000 0.924 419 Q CB 0.379 29.102 28.738 -0.025 0.000 1.016 419 Q HN 0.257 nan 8.270 nan 0.000 0.503 420 A N 0.391 123.209 122.820 -0.003 0.000 2.123 420 A HA -0.001 4.320 4.320 0.001 0.000 0.214 420 A C 0.434 177.934 177.584 -0.140 0.000 1.152 420 A CA 0.517 52.568 52.037 0.024 0.000 0.728 420 A CB -0.009 19.073 19.000 0.137 0.000 0.814 420 A HN 0.438 nan 8.150 nan 0.000 0.464 421 Y N -2.789 117.305 120.300 -0.343 0.000 2.581 421 Y HA 0.777 5.328 4.550 0.001 0.000 0.345 421 Y C -0.928 174.825 175.900 -0.244 0.000 1.036 421 Y CA -1.488 56.364 58.100 -0.414 0.000 1.042 421 Y CB 0.944 38.987 38.460 -0.694 0.000 1.289 421 Y HN 0.025 nan 8.280 nan 0.000 0.471 422 E N 2.059 122.159 120.200 -0.167 0.000 2.212 422 E HA 0.239 4.589 4.350 0.001 0.000 0.268 422 E C -0.971 175.626 176.600 -0.005 0.000 0.902 422 E CA -1.147 55.158 56.400 -0.158 0.000 0.779 422 E CB 1.848 31.474 29.700 -0.124 0.000 1.172 422 E HN 0.567 nan 8.360 nan 0.000 0.409 423 E N 1.652 121.857 120.200 0.009 0.000 2.392 423 E HA 0.217 4.568 4.350 0.001 0.000 0.259 423 E C -0.151 176.453 176.600 0.007 0.000 1.108 423 E CA 0.043 56.472 56.400 0.049 0.000 0.916 423 E CB 1.059 30.792 29.700 0.056 0.000 0.989 423 E HN 0.396 nan 8.360 nan 0.000 0.432 424 I N 0.974 121.541 120.570 -0.004 0.000 2.392 424 I HA 0.031 4.202 4.170 0.001 0.000 0.295 424 I C 0.724 176.876 176.117 0.059 0.000 0.985 424 I CA -0.447 60.841 61.300 -0.020 0.000 1.221 424 I CB 1.688 39.585 38.000 -0.172 0.000 1.366 424 I HN 0.275 nan 8.210 nan 0.000 0.467 425 S N 5.030 120.809 115.700 0.132 0.000 2.546 425 S HA 0.025 4.496 4.470 0.001 0.000 0.290 425 S C 1.282 175.970 174.600 0.147 0.000 1.290 425 S CA -0.235 58.051 58.200 0.144 0.000 1.069 425 S CB 0.428 63.745 63.200 0.194 0.000 0.846 425 S HN 0.488 nan 8.310 nan 0.000 0.495 426 K N 3.871 124.319 120.400 0.080 0.000 2.280 426 K HA -0.080 4.240 4.320 0.001 0.000 0.202 426 K C 1.645 178.271 176.600 0.044 0.000 1.047 426 K CA 1.203 57.530 56.287 0.068 0.000 0.942 426 K CB -0.096 32.426 32.500 0.037 0.000 0.739 426 K HN 0.739 nan 8.250 nan 0.000 0.457 427 E N -0.095 120.090 120.200 -0.025 0.000 2.204 427 E HA -0.141 4.210 4.350 0.001 0.000 0.194 427 E C 1.146 177.625 176.600 -0.201 0.000 0.989 427 E CA 0.767 57.073 56.400 -0.157 0.000 0.824 427 E CB 0.003 29.533 29.700 -0.284 0.000 0.756 427 E HN 0.417 nan 8.360 nan 0.000 0.477 428 H N -0.617 118.533 119.070 0.133 0.000 2.549 428 H HA 0.229 4.786 4.556 0.001 0.000 0.279 428 H C 0.139 175.596 175.328 0.214 0.000 1.018 428 H CA 0.100 56.222 56.048 0.124 0.000 1.175 428 H CB 0.344 30.163 29.762 0.095 0.000 1.485 428 H HN 0.035 nan 8.280 nan 0.000 0.543 429 L N 1.161 122.557 121.223 0.289 0.000 2.289 429 L HA 0.498 4.839 4.340 0.001 0.000 0.285 429 L C 0.111 177.094 176.870 0.189 0.000 1.049 429 L CA -0.837 54.157 54.840 0.257 0.000 0.804 429 L CB 1.445 43.620 42.059 0.194 0.000 1.195 429 L HN 0.024 nan 8.230 nan 0.000 0.428 430 A N 4.730 127.682 122.820 0.220 0.000 2.328 430 A HA 0.666 4.986 4.320 0.001 0.000 0.318 430 A C -0.707 176.974 177.584 0.160 0.000 1.347 430 A CA -0.441 51.709 52.037 0.189 0.000 0.842 430 A CB 0.750 19.920 19.000 0.285 0.000 1.148 430 A HN 0.399 nan 8.150 nan 0.000 0.499 431 V N 2.498 122.486 119.914 0.124 0.000 2.459 431 V HA 0.218 4.339 4.120 0.001 0.000 0.295 431 V C -0.458 175.721 176.094 0.141 0.000 1.029 431 V CA -0.679 61.696 62.300 0.126 0.000 0.874 431 V CB 1.326 33.203 31.823 0.091 0.000 0.985 431 V HN 0.759 nan 8.190 nan 0.000 0.438 432 Y N 4.978 125.304 120.300 0.044 0.000 2.587 432 Y HA 0.310 4.860 4.550 0.001 0.000 0.344 432 Y C 0.453 176.374 175.900 0.035 0.000 1.061 432 Y CA 0.163 58.285 58.100 0.037 0.000 1.370 432 Y CB 0.184 38.667 38.460 0.039 0.000 1.163 432 Y HN 0.575 nan 8.280 nan 0.000 0.527 433 K N 6.231 126.442 120.400 -0.314 0.000 2.203 433 K HA 0.510 4.830 4.320 0.001 0.000 0.251 433 K C -1.247 175.148 176.600 -0.342 0.000 0.944 433 K CA -0.935 55.220 56.287 -0.220 0.000 0.829 433 K CB 1.622 34.050 32.500 -0.119 0.000 1.125 433 K HN 0.475 nan 8.250 nan 0.000 0.430 434 I N 2.594 123.068 120.570 -0.160 0.000 2.339 434 I HA 0.172 4.343 4.170 0.001 0.000 0.290 434 I C -0.169 175.919 176.117 -0.049 0.000 0.994 434 I CA -0.374 60.864 61.300 -0.105 0.000 1.191 434 I CB 1.353 39.356 38.000 0.005 0.000 1.343 434 I HN 0.624 nan 8.210 nan 0.000 0.458 435 Q N 6.725 126.491 119.800 -0.057 0.000 2.361 435 Q HA 0.382 4.723 4.340 0.001 0.000 0.250 435 Q C -0.800 175.193 176.000 -0.013 0.000 1.023 435 Q CA -0.253 55.530 55.803 -0.034 0.000 0.915 435 Q CB 0.767 29.478 28.738 -0.046 0.000 1.238 435 Q HN 0.529 nan 8.270 nan 0.000 0.451 436 M N 3.918 123.519 119.600 0.001 0.000 2.111 436 M HA 0.300 4.781 4.480 0.001 0.000 0.351 436 M C -1.007 175.274 176.300 -0.032 0.000 1.214 436 M CA -0.527 54.770 55.300 -0.004 0.000 1.120 436 M CB 0.425 33.048 32.600 0.038 0.000 1.443 436 M HN 0.569 nan 8.290 nan 0.000 0.429 437 C N 2.105 121.374 119.300 -0.051 0.000 2.391 437 C HA 0.324 4.785 4.460 0.001 0.000 0.339 437 C C 2.041 176.988 174.990 -0.071 0.000 1.205 437 C CA -0.878 58.110 59.018 -0.050 0.000 1.937 437 C CB 1.472 29.188 27.740 -0.040 0.000 2.341 437 C HN 0.784 nan 8.230 nan 0.000 0.516 438 V N 1.375 121.255 119.914 -0.056 0.000 2.626 438 V HA -0.108 4.013 4.120 0.001 0.000 0.252 438 V C 1.559 177.616 176.094 -0.062 0.000 1.067 438 V CA 2.588 64.852 62.300 -0.061 0.000 1.081 438 V CB -0.749 31.050 31.823 -0.041 0.000 0.686 438 V HN 1.126 nan 8.190 nan 0.000 0.468 439 D N -1.192 119.176 120.400 -0.052 0.000 2.839 439 D HA -0.113 4.527 4.640 0.001 0.000 0.194 439 D C 0.352 176.632 176.300 -0.033 0.000 0.988 439 D CA 1.110 55.083 54.000 -0.045 0.000 1.009 439 D CB -1.309 39.458 40.800 -0.055 0.000 1.067 439 D HN 0.585 nan 8.370 nan 0.000 0.444 440 G N -0.458 108.324 108.800 -0.030 0.000 2.644 440 G HA2 0.756 4.717 3.960 0.001 0.000 0.307 440 G HA3 0.756 4.717 3.960 0.001 0.000 0.307 440 G C 0.332 175.220 174.900 -0.020 0.000 1.250 440 G CA -0.031 45.056 45.100 -0.023 0.000 0.996 440 G HN 0.657 nan 8.290 nan 0.000 0.489 441 I N 0.000 120.561 120.570 -0.016 0.000 2.984 441 I HA 0.000 4.171 4.170 0.001 0.000 0.288 441 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 441 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 441 I HN 0.000 nan 8.210 nan 0.000 0.494