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 1w3b_1_A DATA FIRST_RESID 13 DATA SEQUENCE GPMELAHREY QAGDFEAAER HCMQLWRQEP DNTGVLLLLS SIHFQCRRLD DATA SEQUENCE RSAHFSTLAI KQNPLLAEAY SNLGNVYKER GQLQEAIEHY RHALRLKPDF DATA SEQUENCE IDGYINLAAA LVAAGDMEGA VQAYVSALQY NPDLYCVRSD LGNLLKALGR DATA SEQUENCE LEEAKACYLK AIETQPNFAV AWSNLGCVFN AQGEIWLAIH HFEKAVTLDP DATA SEQUENCE NFLDAYINLG NVLKEARIFD RAVAAYLRAL SLSPNHAVVH GNLACVYYEQ DATA SEQUENCE GLIDLAIDTY RRAIELQPHF PDAYCNLANA LKEKGSVAEA EDCYNTALRL DATA SEQUENCE CPTHADSLNN LANIKREQGN IEEAVRLYRK ALEVFPEFAA AHSNLASVLQ DATA SEQUENCE QQGKLQEALM HYKEAIRISP TFADAYSNMG NTLKEMQD 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.359 3.960 -1.002 0.000 0.244 13 G C 0.000 174.893 174.900 -0.012 0.000 0.946 13 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 14 P HA 0.821 nan 4.420 nan 0.000 0.301 14 P C 0.009 177.309 177.300 -0.000 0.000 1.309 14 P CA -0.544 62.551 63.100 -0.008 0.000 0.782 14 P CB 0.768 32.462 31.700 -0.010 0.000 1.282 15 M N -0.047 119.557 119.600 0.006 0.000 2.268 15 M HA 0.281 4.160 4.480 -1.002 0.000 0.340 15 M C 0.225 176.541 176.300 0.026 0.000 1.099 15 M CA -0.309 55.000 55.300 0.014 0.000 1.053 15 M CB -0.505 32.103 32.600 0.013 0.000 1.284 15 M HN 0.492 nan 8.290 nan 0.000 0.410 16 E N 2.414 122.632 120.200 0.030 0.000 2.437 16 E HA 0.276 4.025 4.350 -1.002 0.000 0.189 16 E C 1.901 178.540 176.600 0.066 0.000 1.054 16 E CA 0.684 57.114 56.400 0.051 0.000 0.874 16 E CB -0.141 29.585 29.700 0.043 0.000 1.011 16 E HN 0.828 nan 8.360 nan 0.000 0.474 17 L N 0.616 121.866 121.223 0.044 0.000 2.450 17 L HA 0.166 3.904 4.340 -1.002 0.000 0.224 17 L C 2.495 179.389 176.870 0.039 0.000 1.149 17 L CA 1.945 56.806 54.840 0.035 0.000 0.816 17 L CB -1.418 40.654 42.059 0.021 0.000 0.932 17 L HN 0.369 nan 8.230 nan 0.000 0.449 18 A N -1.451 121.403 122.820 0.057 0.000 1.929 18 A HA -0.145 3.573 4.320 -1.002 0.000 0.216 18 A C 2.190 179.821 177.584 0.079 0.000 1.176 18 A CA 1.416 53.489 52.037 0.060 0.000 0.628 18 A CB -0.728 18.315 19.000 0.072 0.000 0.816 18 A HN 0.856 nan 8.150 nan 0.000 0.444 19 H N -0.303 118.778 119.070 0.018 0.000 2.462 19 H HA 0.045 3.999 4.556 -1.005 0.000 0.292 19 H C 2.394 177.732 175.328 0.017 0.000 1.049 19 H CA 2.135 58.196 56.048 0.021 0.000 1.334 19 H CB -0.112 29.662 29.762 0.019 0.000 1.404 19 H HN 0.418 nan 8.280 nan 0.000 0.544 20 R N 1.391 121.887 120.500 -0.008 0.000 2.088 20 R HA -0.140 3.598 4.340 -1.002 0.000 0.232 20 R C 2.211 178.449 176.300 -0.104 0.000 1.136 20 R CA 1.918 57.986 56.100 -0.054 0.000 0.926 20 R CB -1.433 28.866 30.300 -0.001 0.000 0.837 20 R HN 0.685 nan 8.270 nan 0.000 0.429 21 E N -0.545 119.615 120.200 -0.068 0.000 2.118 21 E HA -0.232 3.517 4.350 -1.002 0.000 0.195 21 E C 2.438 178.981 176.600 -0.094 0.000 0.992 21 E CA 1.752 58.110 56.400 -0.071 0.000 0.804 21 E CB -0.718 28.951 29.700 -0.052 0.000 0.741 21 E HN 0.800 nan 8.360 nan 0.000 0.458 22 Y N 1.086 121.317 120.300 -0.115 0.000 2.097 22 Y HA -0.287 3.661 4.550 -1.002 0.000 0.282 22 Y C 2.836 178.653 175.900 -0.139 0.000 1.152 22 Y CA 2.555 60.590 58.100 -0.107 0.000 1.136 22 Y CB -1.728 36.669 38.460 -0.106 0.000 0.975 22 Y HN 0.342 nan 8.280 nan 0.000 0.498 23 Q N 0.276 119.908 119.800 -0.280 0.000 2.234 23 Q HA -0.007 3.732 4.340 -1.002 0.000 0.206 23 Q C 2.529 178.483 176.000 -0.077 0.000 0.980 23 Q CA 2.446 58.128 55.803 -0.201 0.000 0.869 23 Q CB -1.390 27.199 28.738 -0.248 0.000 0.912 23 Q HN 1.397 nan 8.270 nan 0.000 0.436 24 A N -0.822 121.957 122.820 -0.068 0.000 2.019 24 A HA 0.376 4.095 4.320 -1.002 0.000 0.219 24 A C 2.152 179.737 177.584 0.002 0.000 1.164 24 A CA 1.694 53.712 52.037 -0.033 0.000 0.644 24 A CB -0.336 18.638 19.000 -0.044 0.000 0.805 24 A HN 1.822 nan 8.150 nan 0.000 0.449 25 G N -1.500 107.315 108.800 0.024 0.000 2.148 25 G HA2 -0.151 3.208 3.960 -1.002 0.000 0.157 25 G HA3 -0.151 3.208 3.960 -1.002 0.000 0.157 25 G C -0.080 174.886 174.900 0.111 0.000 1.012 25 G CA 0.282 45.455 45.100 0.121 0.000 0.677 25 G HN 0.393 nan 8.290 nan 0.000 0.506 26 D N 1.046 121.408 120.400 -0.064 0.000 3.110 26 D HA 0.360 4.399 4.640 -1.002 0.000 0.254 26 D C 2.005 178.101 176.300 -0.340 0.000 1.283 26 D CA -0.444 53.364 54.000 -0.320 0.000 0.944 26 D CB -0.716 39.957 40.800 -0.212 0.000 1.066 26 D HN 0.360 nan 8.370 nan 0.000 0.496 27 F N 0.613 120.557 119.950 -0.009 0.000 2.054 27 F HA -0.314 3.611 4.527 -1.003 0.000 0.294 27 F C 2.029 177.829 175.800 -0.000 0.000 1.126 27 F CA 1.188 59.187 58.000 -0.002 0.000 1.226 27 F CB -0.896 38.105 39.000 0.000 0.000 0.947 27 F HN 0.074 nan 8.300 nan 0.000 0.509 28 E N 0.966 121.090 120.200 -0.127 0.000 2.065 28 E HA -0.300 3.449 4.350 -1.002 0.000 0.201 28 E C 2.485 179.038 176.600 -0.079 0.000 1.016 28 E CA 1.328 57.693 56.400 -0.058 0.000 0.818 28 E CB -0.594 29.031 29.700 -0.125 0.000 0.749 28 E HN 0.528 nan 8.360 nan 0.000 0.453 29 A N 1.573 124.299 122.820 -0.157 0.000 1.859 29 A HA -0.283 3.436 4.320 -1.002 0.000 0.218 29 A C 2.446 180.006 177.584 -0.041 0.000 1.209 29 A CA 2.513 54.492 52.037 -0.096 0.000 0.639 29 A CB -1.158 17.770 19.000 -0.120 0.000 0.835 29 A HN 0.353 nan 8.150 nan 0.000 0.450 30 A N -0.470 122.332 122.820 -0.031 0.000 1.859 30 A HA -0.279 3.439 4.320 -1.002 0.000 0.217 30 A C 2.065 179.672 177.584 0.039 0.000 1.198 30 A CA 2.322 54.368 52.037 0.016 0.000 0.629 30 A CB -0.907 18.113 19.000 0.034 0.000 0.830 30 A HN 0.754 nan 8.150 nan 0.000 0.446 31 E N -0.361 119.869 120.200 0.050 0.000 2.147 31 E HA -0.311 3.438 4.350 -1.002 0.000 0.199 31 E C 2.299 178.924 176.600 0.041 0.000 1.005 31 E CA 2.343 58.777 56.400 0.056 0.000 0.810 31 E CB -0.285 29.459 29.700 0.072 0.000 0.736 31 E HN 0.573 nan 8.360 nan 0.000 0.460 32 R N -0.365 120.150 120.500 0.025 0.000 2.064 32 R HA -0.148 3.590 4.340 -1.002 0.000 0.228 32 R C 2.589 178.912 176.300 0.037 0.000 1.144 32 R CA 2.585 58.699 56.100 0.023 0.000 0.932 32 R CB -2.301 28.002 30.300 0.005 0.000 0.833 32 R HN 0.707 nan 8.270 nan 0.000 0.429 33 H N -0.421 118.668 119.070 0.032 0.000 2.289 33 H HA -0.170 3.785 4.556 -1.002 0.000 0.296 33 H C 2.791 178.159 175.328 0.066 0.000 1.091 33 H CA 1.981 58.053 56.048 0.041 0.000 1.274 33 H CB -1.364 28.419 29.762 0.035 0.000 1.364 33 H HN 0.642 nan 8.280 nan 0.000 0.490 34 C N 0.093 119.437 119.300 0.074 0.000 2.359 34 C HA -0.243 3.616 4.460 -1.002 0.000 0.279 34 C C 2.947 178.016 174.990 0.132 0.000 1.191 34 C CA 1.832 60.911 59.018 0.101 0.000 1.764 34 C CB -0.912 26.883 27.740 0.090 0.000 2.026 34 C HN 0.802 nan 8.230 nan 0.000 0.442 35 M N 0.202 119.864 119.600 0.103 0.000 2.147 35 M HA -0.258 3.620 4.480 -1.002 0.000 0.253 35 M C 2.168 178.586 176.300 0.197 0.000 1.075 35 M CA 1.753 57.124 55.300 0.119 0.000 1.085 35 M CB -1.742 30.896 32.600 0.063 0.000 1.305 35 M HN 0.587 nan 8.290 nan 0.000 0.409 36 Q N -0.272 119.610 119.800 0.137 0.000 2.123 36 Q HA -0.117 3.622 4.340 -1.002 0.000 0.199 36 Q C 2.270 178.344 176.000 0.124 0.000 0.966 36 Q CA 1.824 57.702 55.803 0.124 0.000 0.845 36 Q CB -0.121 28.661 28.738 0.073 0.000 0.907 36 Q HN 0.565 nan 8.270 nan 0.000 0.439 37 L N -0.476 120.821 121.223 0.123 0.000 2.042 37 L HA -0.172 3.567 4.340 -1.002 0.000 0.210 37 L C 2.167 179.105 176.870 0.113 0.000 1.076 37 L CA 2.404 57.302 54.840 0.097 0.000 0.749 37 L CB -2.111 40.005 42.059 0.096 0.000 0.893 37 L HN 0.655 nan 8.230 nan 0.000 0.432 38 W N 0.039 121.345 121.300 0.009 0.000 2.418 38 W HA -0.086 3.972 4.660 -1.003 0.000 0.292 38 W C 2.668 179.191 176.519 0.006 0.000 1.213 38 W CA 1.097 58.446 57.345 0.007 0.000 1.283 38 W CB 0.051 29.518 29.460 0.012 0.000 1.119 38 W HN 0.281 nan 8.180 nan 0.000 0.542 39 R N -0.077 120.586 120.500 0.271 0.000 2.117 39 R HA -0.199 3.539 4.340 -1.002 0.000 0.243 39 R C 2.292 178.472 176.300 -0.201 0.000 1.143 39 R CA 2.214 58.361 56.100 0.079 0.000 0.968 39 R CB -0.639 29.784 30.300 0.205 0.000 0.863 39 R HN 0.229 nan 8.270 nan 0.000 0.444 40 Q N -0.755 118.958 119.800 -0.145 0.000 2.200 40 Q HA 0.041 3.779 4.340 -1.002 0.000 0.197 40 Q C 0.872 176.735 176.000 -0.228 0.000 0.953 40 Q CA 1.378 57.091 55.803 -0.149 0.000 0.851 40 Q CB 0.520 29.214 28.738 -0.072 0.000 0.938 40 Q HN 0.659 nan 8.270 nan 0.000 0.488 41 E N 1.937 121.993 120.200 -0.240 0.000 2.376 41 E HA 0.275 4.023 4.350 -1.002 0.000 0.236 41 E C -2.495 173.846 176.600 -0.430 0.000 0.962 41 E CA -2.051 54.196 56.400 -0.254 0.000 0.768 41 E CB 0.433 30.059 29.700 -0.123 0.000 1.236 41 E HN 0.297 nan 8.360 nan 0.000 0.431 42 P HA 0.122 nan 4.420 nan 0.000 0.285 42 P C 0.068 177.197 177.300 -0.284 0.000 1.521 42 P CA 1.160 63.552 63.100 -1.180 0.000 0.792 42 P CB -0.644 30.377 31.700 -1.132 0.000 1.613 43 D N -2.418 117.908 120.400 -0.123 0.000 2.865 43 D HA 0.154 4.193 4.640 -1.002 0.000 0.347 43 D C 0.527 176.850 176.300 0.037 0.000 1.498 43 D CA -0.276 53.727 54.000 0.004 0.000 0.787 43 D CB -1.181 39.596 40.800 -0.038 0.000 1.190 43 D HN 0.206 nan 8.370 nan 0.000 0.445 44 N N 0.459 119.223 118.700 0.107 0.000 3.178 44 N HA 0.319 4.458 4.740 -1.002 0.000 0.300 44 N C 1.555 177.114 175.510 0.082 0.000 1.242 44 N CA 0.491 53.598 53.050 0.094 0.000 1.192 44 N CB -0.316 38.255 38.487 0.140 0.000 1.463 44 N HN 0.234 nan 8.380 nan 0.000 0.539 45 T N 0.274 114.851 114.554 0.038 0.000 2.685 45 T HA -0.153 3.596 4.350 -1.002 0.000 0.268 45 T C 2.384 177.085 174.700 0.001 0.000 1.034 45 T CA 2.310 64.415 62.100 0.008 0.000 1.149 45 T CB -0.378 68.478 68.868 -0.020 0.000 0.860 45 T HN 0.743 nan 8.240 nan 0.000 0.449 46 G N -0.026 108.772 108.800 -0.002 0.000 2.448 46 G HA2 -0.120 3.238 3.960 -1.002 0.000 0.219 46 G HA3 -0.120 3.238 3.960 -1.002 0.000 0.219 46 G C 1.646 176.560 174.900 0.024 0.000 1.127 46 G CA 0.803 45.895 45.100 -0.014 0.000 0.766 46 G HN 0.470 nan 8.290 nan 0.000 0.552 47 V N 0.583 120.530 119.914 0.055 0.000 2.446 47 V HA 0.016 3.535 4.120 -1.002 0.000 0.244 47 V C 2.854 178.988 176.094 0.066 0.000 1.039 47 V CA 0.995 63.345 62.300 0.083 0.000 1.045 47 V CB -0.240 31.656 31.823 0.122 0.000 0.681 47 V HN 0.325 nan 8.190 nan 0.000 0.459 48 L N -0.180 121.074 121.223 0.052 0.000 2.017 48 L HA -0.196 3.543 4.340 -1.002 0.000 0.208 48 L C 2.862 179.735 176.870 0.006 0.000 1.073 48 L CA 1.894 56.742 54.840 0.014 0.000 0.745 48 L CB -1.010 41.047 42.059 -0.004 0.000 0.894 48 L HN 0.436 nan 8.230 nan 0.000 0.432 49 L N -0.652 120.572 121.223 0.002 0.000 2.017 49 L HA -0.189 3.550 4.340 -1.002 0.000 0.208 49 L C 2.599 179.490 176.870 0.034 0.000 1.073 49 L CA 2.352 57.191 54.840 -0.001 0.000 0.745 49 L CB -1.528 40.522 42.059 -0.015 0.000 0.894 49 L HN 0.322 nan 8.230 nan 0.000 0.432 50 L N 0.065 121.323 121.223 0.058 0.000 2.017 50 L HA -0.093 3.645 4.340 -1.002 0.000 0.208 50 L C 2.828 179.751 176.870 0.088 0.000 1.073 50 L CA 2.723 57.622 54.840 0.098 0.000 0.745 50 L CB -0.880 41.264 42.059 0.142 0.000 0.894 50 L HN 0.459 nan 8.230 nan 0.000 0.432 51 L N -0.950 120.316 121.223 0.071 0.000 1.990 51 L HA -0.241 3.498 4.340 -1.002 0.000 0.213 51 L C 2.862 179.769 176.870 0.062 0.000 1.072 51 L CA 3.040 57.917 54.840 0.063 0.000 0.755 51 L CB -2.358 39.725 42.059 0.039 0.000 0.889 51 L HN 0.736 nan 8.230 nan 0.000 0.432 52 S N -0.089 115.640 115.700 0.048 0.000 2.370 52 S HA -0.278 3.591 4.470 -1.002 0.000 0.226 52 S C 2.377 177.031 174.600 0.090 0.000 1.033 52 S CA 2.325 60.556 58.200 0.053 0.000 1.011 52 S CB -1.181 62.028 63.200 0.014 0.000 0.852 52 S HN 1.332 nan 8.310 nan 0.000 0.457 53 S N 2.618 118.370 115.700 0.086 0.000 2.368 53 S HA -0.070 3.799 4.470 -1.002 0.000 0.225 53 S C 1.869 176.558 174.600 0.148 0.000 1.030 53 S CA 1.233 59.505 58.200 0.119 0.000 0.999 53 S CB -1.092 62.169 63.200 0.102 0.000 0.844 53 S HN 0.610 nan 8.310 nan 0.000 0.459 54 I N 2.741 123.376 120.570 0.108 0.000 2.052 54 I HA -0.239 3.330 4.170 -1.002 0.000 0.235 54 I C 3.279 179.414 176.117 0.030 0.000 1.046 54 I CA 2.133 63.479 61.300 0.076 0.000 1.308 54 I CB -1.637 36.421 38.000 0.097 0.000 1.031 54 I HN 0.626 nan 8.210 nan 0.000 0.395 55 H N 0.341 119.434 119.070 0.039 0.000 2.292 55 H HA -0.339 3.615 4.556 -1.002 0.000 0.292 55 H C 2.060 177.395 175.328 0.013 0.000 1.100 55 H CA 2.538 58.590 56.048 0.007 0.000 1.238 55 H CB -1.487 28.293 29.762 0.031 0.000 1.355 55 H HN 0.426 nan 8.280 nan 0.000 0.484 56 F N 1.766 121.692 119.950 -0.039 0.000 2.095 56 F HA -0.152 3.772 4.527 -1.006 0.000 0.298 56 F C 3.082 178.856 175.800 -0.045 0.000 1.104 56 F CA 3.335 61.314 58.000 -0.035 0.000 1.232 56 F CB -1.040 37.953 39.000 -0.012 0.000 0.987 56 F HN 0.555 nan 8.300 nan 0.000 0.475 57 Q N -0.032 119.783 119.800 0.025 0.000 2.112 57 Q HA -0.274 3.464 4.340 -1.002 0.000 0.206 57 Q C 2.249 178.120 176.000 -0.215 0.000 0.987 57 Q CA 1.921 57.674 55.803 -0.083 0.000 0.858 57 Q CB -2.305 26.430 28.738 -0.005 0.000 0.905 57 Q HN 0.784 nan 8.270 nan 0.000 0.420 58 C N -1.562 117.605 119.300 -0.220 0.000 2.319 58 C HA 0.765 4.623 4.460 -1.002 0.000 0.350 58 C C 1.314 176.170 174.990 -0.223 0.000 1.326 58 C CA 0.377 59.243 59.018 -0.252 0.000 1.737 58 C CB -1.768 25.772 27.740 -0.333 0.000 1.988 58 C HN 1.380 nan 8.230 nan 0.000 0.582 59 R N 0.324 120.659 120.500 -0.275 0.000 3.264 59 R HA -0.229 3.509 4.340 -1.002 0.000 0.251 59 R C 0.204 176.406 176.300 -0.164 0.000 0.971 59 R CA 1.659 57.606 56.100 -0.254 0.000 0.658 59 R CB -3.406 26.774 30.300 -0.200 0.000 1.095 59 R HN 0.885 nan 8.270 nan 0.000 0.443 60 R N 0.004 120.427 120.500 -0.128 0.000 2.997 60 R HA 0.477 4.215 4.340 -1.002 0.000 0.358 60 R C 2.576 178.860 176.300 -0.026 0.000 1.191 60 R CA 0.386 56.445 56.100 -0.068 0.000 1.113 60 R CB -0.037 30.233 30.300 -0.051 0.000 1.433 60 R HN 0.698 nan 8.270 nan 0.000 0.584 61 L N 0.846 122.051 121.223 -0.031 0.000 2.082 61 L HA -0.358 3.380 4.340 -1.002 0.000 0.223 61 L C 2.163 179.031 176.870 -0.003 0.000 1.086 61 L CA 2.803 57.654 54.840 0.018 0.000 0.793 61 L CB -1.179 40.872 42.059 -0.013 0.000 0.896 61 L HN 0.501 nan 8.230 nan 0.000 0.441 62 D N -1.146 119.239 120.400 -0.025 0.000 2.084 62 D HA -0.235 3.804 4.640 -1.002 0.000 0.196 62 D C 2.126 178.424 176.300 -0.002 0.000 0.985 62 D CA 1.468 55.452 54.000 -0.028 0.000 0.826 62 D CB -0.404 40.373 40.800 -0.039 0.000 0.978 62 D HN 0.565 nan 8.370 nan 0.000 0.456 63 R N 1.061 121.553 120.500 -0.012 0.000 2.073 63 R HA -0.046 3.693 4.340 -1.002 0.000 0.234 63 R C 2.645 178.980 176.300 0.058 0.000 1.134 63 R CA 1.275 57.374 56.100 -0.001 0.000 0.952 63 R CB -1.131 29.151 30.300 -0.029 0.000 0.850 63 R HN 0.222 nan 8.270 nan 0.000 0.433 64 S N 0.473 116.203 115.700 0.051 0.000 2.404 64 S HA -0.274 3.594 4.470 -1.002 0.000 0.230 64 S C 2.025 176.653 174.600 0.046 0.000 1.046 64 S CA 1.824 60.071 58.200 0.078 0.000 1.135 64 S CB -0.571 62.723 63.200 0.157 0.000 1.056 64 S HN 0.463 nan 8.310 nan 0.000 0.426 65 A N 0.923 123.753 122.820 0.016 0.000 2.186 65 A HA -0.139 3.579 4.320 -1.002 0.000 0.219 65 A C 2.036 179.608 177.584 -0.021 0.000 1.159 65 A CA 1.689 53.701 52.037 -0.042 0.000 0.680 65 A CB -1.036 17.887 19.000 -0.130 0.000 0.787 65 A HN 0.877 nan 8.150 nan 0.000 0.467 66 H N -1.559 117.474 119.070 -0.063 0.000 2.317 66 H HA -0.139 3.816 4.556 -1.003 0.000 0.304 66 H C 2.208 177.493 175.328 -0.071 0.000 1.067 66 H CA 2.074 58.083 56.048 -0.065 0.000 1.352 66 H CB -0.487 29.235 29.762 -0.066 0.000 1.398 66 H HN 0.490 nan 8.280 nan 0.000 0.510 67 F N 0.895 120.830 119.950 -0.025 0.000 2.134 67 F HA -0.142 3.784 4.527 -1.002 0.000 0.299 67 F C 2.981 178.695 175.800 -0.143 0.000 1.097 67 F CA 1.616 59.563 58.000 -0.088 0.000 1.264 67 F CB -1.288 37.715 39.000 0.004 0.000 1.001 67 F HN 0.332 nan 8.300 nan 0.000 0.479 68 S N -0.563 115.073 115.700 -0.106 0.000 2.374 68 S HA -0.209 3.659 4.470 -1.002 0.000 0.227 68 S C 2.043 176.534 174.600 -0.183 0.000 1.037 68 S CA 1.773 59.899 58.200 -0.124 0.000 1.024 68 S CB -0.940 62.205 63.200 -0.092 0.000 0.861 68 S HN 0.725 nan 8.310 nan 0.000 0.456 69 T N 2.796 117.233 114.554 -0.194 0.000 2.788 69 T HA 0.004 3.752 4.350 -1.002 0.000 0.268 69 T C 1.719 176.290 174.700 -0.214 0.000 1.044 69 T CA 0.972 62.952 62.100 -0.201 0.000 1.139 69 T CB -0.386 68.365 68.868 -0.196 0.000 0.867 69 T HN 0.275 nan 8.240 nan 0.000 0.454 70 L N 0.854 121.929 121.223 -0.247 0.000 2.005 70 L HA -0.028 3.711 4.340 -1.002 0.000 0.207 70 L C 3.091 179.890 176.870 -0.119 0.000 1.072 70 L CA 1.257 55.987 54.840 -0.183 0.000 0.744 70 L CB -0.814 41.123 42.059 -0.205 0.000 0.895 70 L HN 0.221 nan 8.230 nan 0.000 0.433 71 A N -0.078 122.669 122.820 -0.121 0.000 2.139 71 A HA -0.163 3.556 4.320 -1.002 0.000 0.221 71 A C 2.137 179.637 177.584 -0.140 0.000 1.159 71 A CA 1.523 53.501 52.037 -0.098 0.000 0.662 71 A CB -0.689 18.253 19.000 -0.097 0.000 0.796 71 A HN 0.462 nan 8.150 nan 0.000 0.463 72 I N -1.078 119.371 120.570 -0.202 0.000 2.731 72 I HA -0.057 3.511 4.170 -1.002 0.000 0.260 72 I C 2.959 178.991 176.117 -0.142 0.000 1.138 72 I CA 0.947 62.091 61.300 -0.261 0.000 1.461 72 I CB -0.255 37.472 38.000 -0.456 0.000 1.128 72 I HN 0.333 nan 8.210 nan 0.000 0.438 73 K N 0.944 121.277 120.400 -0.111 0.000 2.103 73 K HA -0.228 3.491 4.320 -1.002 0.000 0.207 73 K C 1.927 178.506 176.600 -0.034 0.000 1.048 73 K CA 1.887 58.138 56.287 -0.060 0.000 0.930 73 K CB -0.932 31.537 32.500 -0.052 0.000 0.716 73 K HN 0.520 nan 8.250 nan 0.000 0.444 74 Q N 0.095 119.876 119.800 -0.033 0.000 1.896 74 Q HA -0.081 3.658 4.340 -1.002 0.000 0.205 74 Q C 0.036 176.023 176.000 -0.021 0.000 0.978 74 Q CA 0.970 56.765 55.803 -0.014 0.000 0.850 74 Q CB 0.051 28.789 28.738 0.000 0.000 0.908 74 Q HN 0.517 nan 8.270 nan 0.000 0.431 75 N N 0.766 119.446 118.700 -0.033 0.000 2.485 75 N HA 0.204 4.343 4.740 -1.002 0.000 0.243 75 N C -2.302 173.188 175.510 -0.032 0.000 0.987 75 N CA -1.910 51.123 53.050 -0.028 0.000 0.940 75 N CB 1.652 40.120 38.487 -0.032 0.000 1.122 75 N HN 0.122 nan 8.380 nan 0.000 0.509 76 P HA 0.059 nan 4.420 nan 0.000 0.236 76 P C 1.024 178.431 177.300 0.177 0.000 1.177 76 P CA 0.539 63.679 63.100 0.067 0.000 0.773 76 P CB 0.233 31.979 31.700 0.077 0.000 0.878 77 L N -1.593 119.690 121.223 0.100 0.000 2.653 77 L HA 0.282 4.021 4.340 -1.002 0.000 0.231 77 L C 0.904 177.821 176.870 0.077 0.000 1.153 77 L CA 0.250 55.153 54.840 0.104 0.000 0.933 77 L CB -1.598 40.483 42.059 0.037 0.000 1.175 77 L HN -0.057 nan 8.230 nan 0.000 0.473 78 L N 1.151 122.414 121.223 0.065 0.000 2.385 78 L HA 0.422 4.160 4.340 -1.002 0.000 0.285 78 L C 1.929 178.836 176.870 0.061 0.000 1.125 78 L CA 0.049 54.882 54.840 -0.013 0.000 0.890 78 L CB 0.699 42.709 42.059 -0.082 0.000 1.251 78 L HN 0.424 nan 8.230 nan 0.000 0.445 79 A N 2.868 125.671 122.820 -0.028 0.000 1.841 79 A HA -0.216 3.503 4.320 -1.002 0.000 0.216 79 A C 1.976 179.561 177.584 0.002 0.000 1.199 79 A CA 1.632 53.654 52.037 -0.027 0.000 0.621 79 A CB -0.282 18.475 19.000 -0.406 0.000 0.835 79 A HN 0.744 nan 8.150 nan 0.000 0.445 80 E N 0.033 120.062 120.200 -0.285 0.000 2.284 80 E HA -0.145 3.604 4.350 -1.002 0.000 0.200 80 E C 2.003 178.638 176.600 0.058 0.000 1.008 80 E CA 1.316 57.693 56.400 -0.039 0.000 0.829 80 E CB -0.464 29.167 29.700 -0.116 0.000 0.744 80 E HN 0.629 nan 8.360 nan 0.000 0.491 81 A N -0.439 122.366 122.820 -0.026 0.000 1.897 81 A HA -0.135 3.583 4.320 -1.002 0.000 0.215 81 A C 1.728 179.229 177.584 -0.139 0.000 1.181 81 A CA 1.094 53.051 52.037 -0.133 0.000 0.620 81 A CB -0.586 18.241 19.000 -0.287 0.000 0.821 81 A HN 0.323 nan 8.150 nan 0.000 0.443 82 Y N -0.576 119.737 120.300 0.021 0.000 2.286 82 Y HA -0.075 3.873 4.550 -1.004 0.000 0.293 82 Y C 3.105 179.086 175.900 0.135 0.000 1.124 82 Y CA 1.186 59.305 58.100 0.031 0.000 1.178 82 Y CB -0.277 38.148 38.460 -0.057 0.000 1.010 82 Y HN 0.348 nan 8.280 nan 0.000 0.536 83 S N 0.363 116.285 115.700 0.370 0.000 2.348 83 S HA -0.238 3.631 4.470 -1.002 0.000 0.221 83 S C 1.805 176.518 174.600 0.188 0.000 1.033 83 S CA 1.950 60.379 58.200 0.381 0.000 1.010 83 S CB -0.571 62.927 63.200 0.497 0.000 0.891 83 S HN 0.574 nan 8.310 nan 0.000 0.442 84 N N 0.450 119.201 118.700 0.086 0.000 2.104 84 N HA -0.132 4.007 4.740 -1.002 0.000 0.190 84 N C 1.685 177.128 175.510 -0.112 0.000 1.024 84 N CA 1.322 54.320 53.050 -0.086 0.000 0.853 84 N CB -0.252 38.194 38.487 -0.068 0.000 1.008 84 N HN 0.255 nan 8.380 nan 0.000 0.424 85 L N 1.128 122.353 121.223 0.004 0.000 2.046 85 L HA -0.005 3.734 4.340 -1.002 0.000 0.208 85 L C 2.230 179.133 176.870 0.055 0.000 1.077 85 L CA 1.555 56.423 54.840 0.048 0.000 0.747 85 L CB -1.063 41.128 42.059 0.220 0.000 0.896 85 L HN 0.084 nan 8.230 nan 0.000 0.432 86 G N -1.166 107.654 108.800 0.035 0.000 2.408 86 G HA2 -0.282 3.077 3.960 -1.002 0.000 0.217 86 G HA3 -0.282 3.077 3.960 -1.002 0.000 0.217 86 G C 1.429 176.212 174.900 -0.194 0.000 1.150 86 G CA 0.817 45.765 45.100 -0.253 0.000 0.776 86 G HN 0.554 nan 8.290 nan 0.000 0.542 87 N N -0.025 118.620 118.700 -0.091 0.000 2.094 87 N HA -0.144 3.995 4.740 -1.002 0.000 0.191 87 N C 2.157 177.675 175.510 0.013 0.000 1.023 87 N CA 1.146 54.170 53.050 -0.042 0.000 0.857 87 N CB -0.101 38.080 38.487 -0.511 0.000 1.013 87 N HN 0.187 nan 8.380 nan 0.000 0.426 88 V N 0.253 120.128 119.914 -0.066 0.000 2.427 88 V HA -0.227 3.292 4.120 -1.002 0.000 0.248 88 V C 1.478 177.531 176.094 -0.068 0.000 1.051 88 V CA 1.501 63.812 62.300 0.019 0.000 1.048 88 V CB -0.738 31.018 31.823 -0.112 0.000 0.666 88 V HN 0.341 nan 8.190 nan 0.000 0.456 89 Y N 1.221 121.470 120.300 -0.086 0.000 2.181 89 Y HA -0.232 3.715 4.550 -1.004 0.000 0.288 89 Y C 2.663 178.533 175.900 -0.049 0.000 1.146 89 Y CA 2.218 60.249 58.100 -0.116 0.000 1.164 89 Y CB -0.617 37.682 38.460 -0.269 0.000 0.982 89 Y HN 0.256 nan 8.280 nan 0.000 0.515 90 K N 0.435 120.919 120.400 0.140 0.000 2.009 90 K HA -0.222 3.497 4.320 -1.002 0.000 0.210 90 K C 1.814 178.490 176.600 0.127 0.000 1.049 90 K CA 1.957 58.329 56.287 0.141 0.000 0.929 90 K CB -1.075 31.548 32.500 0.205 0.000 0.714 90 K HN 0.230 nan 8.250 nan 0.000 0.440 91 E N 0.286 120.576 120.200 0.150 0.000 2.097 91 E HA -0.142 3.607 4.350 -1.002 0.000 0.196 91 E C 2.154 178.796 176.600 0.071 0.000 1.000 91 E CA 1.106 57.580 56.400 0.124 0.000 0.804 91 E CB -0.055 29.749 29.700 0.172 0.000 0.740 91 E HN 0.438 nan 8.360 nan 0.000 0.454 92 R N -1.512 119.024 120.500 0.060 0.000 2.189 92 R HA 0.010 3.749 4.340 -1.002 0.000 0.223 92 R C 1.558 177.886 176.300 0.048 0.000 1.092 92 R CA 1.036 57.159 56.100 0.038 0.000 0.989 92 R CB -0.169 30.147 30.300 0.027 0.000 0.876 92 R HN 0.368 nan 8.270 nan 0.000 0.457 93 G N 0.407 109.245 108.800 0.063 0.000 2.201 93 G HA2 -0.236 3.122 3.960 -1.002 0.000 0.212 93 G HA3 -0.236 3.122 3.960 -1.002 0.000 0.212 93 G C -0.184 174.749 174.900 0.056 0.000 0.994 93 G CA -0.296 44.837 45.100 0.055 0.000 0.644 93 G HN 0.392 nan 8.290 nan 0.000 0.508 94 Q N 1.123 120.966 119.800 0.072 0.000 2.553 94 Q HA 0.576 4.315 4.340 -1.002 0.000 0.221 94 Q C 1.605 177.623 176.000 0.030 0.000 1.219 94 Q CA -0.407 55.430 55.803 0.057 0.000 0.955 94 Q CB 0.526 29.325 28.738 0.103 0.000 1.399 94 Q HN 0.499 nan 8.270 nan 0.000 0.551 95 L N 0.983 122.220 121.223 0.024 0.000 2.156 95 L HA -0.218 3.520 4.340 -1.002 0.000 0.208 95 L C 2.851 179.711 176.870 -0.016 0.000 1.095 95 L CA 1.428 56.282 54.840 0.025 0.000 0.770 95 L CB -0.771 41.313 42.059 0.042 0.000 0.914 95 L HN 0.701 nan 8.230 nan 0.000 0.439 96 Q N 0.776 120.553 119.800 -0.038 0.000 2.050 96 Q HA -0.225 3.514 4.340 -1.002 0.000 0.202 96 Q C 2.303 178.219 176.000 -0.140 0.000 0.980 96 Q CA 2.217 57.985 55.803 -0.058 0.000 0.840 96 Q CB -1.346 27.364 28.738 -0.047 0.000 0.898 96 Q HN 0.643 nan 8.270 nan 0.000 0.424 97 E N 0.557 120.609 120.200 -0.248 0.000 2.038 97 E HA 0.051 3.799 4.350 -1.002 0.000 0.195 97 E C 2.487 178.688 176.600 -0.664 0.000 1.000 97 E CA 2.405 58.458 56.400 -0.578 0.000 0.803 97 E CB -1.129 28.028 29.700 -0.904 0.000 0.750 97 E HN 1.142 nan 8.360 nan 0.000 0.448 98 A N 0.218 122.775 122.820 -0.438 0.000 1.972 98 A HA 0.043 3.762 4.320 -1.002 0.000 0.219 98 A C 2.490 179.831 177.584 -0.407 0.000 1.169 98 A CA 1.469 53.231 52.037 -0.459 0.000 0.635 98 A CB -0.373 18.511 19.000 -0.194 0.000 0.810 98 A HN 0.530 nan 8.150 nan 0.000 0.446 99 I N 0.299 120.815 120.570 -0.091 0.000 2.252 99 I HA -0.262 3.306 4.170 -1.002 0.000 0.245 99 I C 2.585 178.746 176.117 0.075 0.000 1.102 99 I CA 1.705 63.058 61.300 0.090 0.000 1.385 99 I CB -0.511 37.539 38.000 0.083 0.000 1.064 99 I HN 0.589 nan 8.210 nan 0.000 0.414 100 E N 0.099 120.316 120.200 0.027 0.000 2.150 100 E HA -0.243 3.506 4.350 -1.002 0.000 0.193 100 E C 1.907 178.574 176.600 0.111 0.000 0.985 100 E CA 1.222 57.664 56.400 0.069 0.000 0.814 100 E CB -0.433 29.296 29.700 0.049 0.000 0.752 100 E HN 0.548 nan 8.360 nan 0.000 0.466 101 H N 0.118 119.104 119.070 -0.140 0.000 2.389 101 H HA -0.034 3.920 4.556 -1.003 0.000 0.299 101 H C 1.461 176.793 175.328 0.007 0.000 1.081 101 H CA 1.431 57.419 56.048 -0.101 0.000 1.345 101 H CB -0.416 29.246 29.762 -0.167 0.000 1.393 101 H HN 0.326 nan 8.280 nan 0.000 0.520 102 Y N 0.191 120.596 120.300 0.175 0.000 2.263 102 Y HA -0.100 3.854 4.550 -0.994 0.000 0.292 102 Y C 2.482 178.423 175.900 0.068 0.000 1.130 102 Y CA 0.359 58.515 58.100 0.093 0.000 1.179 102 Y CB 0.157 38.636 38.460 0.032 0.000 0.998 102 Y HN 0.061 nan 8.280 nan 0.000 0.532 103 R N -0.856 119.772 120.500 0.214 0.000 2.062 103 R HA -0.166 3.572 4.340 -1.002 0.000 0.229 103 R C 2.130 178.470 176.300 0.066 0.000 1.128 103 R CA 1.287 57.461 56.100 0.122 0.000 0.960 103 R CB -0.650 29.701 30.300 0.084 0.000 0.855 103 R HN 0.388 nan 8.270 nan 0.000 0.432 104 H N 1.194 120.220 119.070 -0.072 0.000 2.290 104 H HA -0.066 3.888 4.556 -1.003 0.000 0.298 104 H C 1.839 177.063 175.328 -0.174 0.000 1.087 104 H CA 2.025 57.947 56.048 -0.210 0.000 1.291 104 H CB -0.116 29.375 29.762 -0.452 0.000 1.369 104 H HN 0.225 nan 8.280 nan 0.000 0.492 105 A N 0.738 123.639 122.820 0.135 0.000 2.084 105 A HA -0.136 3.583 4.320 -1.002 0.000 0.221 105 A C 2.782 180.475 177.584 0.182 0.000 1.161 105 A CA 1.427 53.600 52.037 0.226 0.000 0.653 105 A CB -0.670 18.582 19.000 0.420 0.000 0.802 105 A HN 0.454 nan 8.150 nan 0.000 0.457 106 L N -2.154 119.126 121.223 0.096 0.000 2.253 106 L HA -0.020 3.719 4.340 -1.002 0.000 0.205 106 L C 3.241 180.103 176.870 -0.015 0.000 1.078 106 L CA 0.712 55.566 54.840 0.024 0.000 0.805 106 L CB -0.520 41.548 42.059 0.016 0.000 0.963 106 L HN 0.474 nan 8.230 nan 0.000 0.459 107 R N 0.987 121.449 120.500 -0.064 0.000 2.080 107 R HA -0.149 3.590 4.340 -1.002 0.000 0.236 107 R C 1.952 178.183 176.300 -0.115 0.000 1.137 107 R CA 1.869 57.897 56.100 -0.119 0.000 0.943 107 R CB -1.662 28.480 30.300 -0.262 0.000 0.846 107 R HN 0.261 nan 8.270 nan 0.000 0.431 108 L N -0.370 120.772 121.223 -0.134 0.000 1.956 108 L HA -0.102 3.637 4.340 -1.002 0.000 0.216 108 L C 1.731 178.560 176.870 -0.068 0.000 1.073 108 L CA 1.724 56.516 54.840 -0.080 0.000 0.762 108 L CB -0.254 41.799 42.059 -0.010 0.000 0.889 108 L HN 0.346 nan 8.230 nan 0.000 0.433 109 K N -0.408 119.953 120.400 -0.065 0.000 2.473 109 K HA 0.217 3.935 4.320 -1.002 0.000 0.246 109 K C -2.064 174.479 176.600 -0.094 0.000 1.011 109 K CA -1.695 54.531 56.287 -0.102 0.000 0.984 109 K CB 1.842 34.222 32.500 -0.199 0.000 1.250 109 K HN -0.216 nan 8.250 nan 0.000 0.454 110 P HA -0.144 nan 4.420 nan 0.000 0.217 110 P C 0.361 177.452 177.300 -0.349 0.000 1.150 110 P CA 0.908 63.959 63.100 -0.082 0.000 0.832 110 P CB 0.265 31.984 31.700 0.031 0.000 0.787 111 D N -1.464 118.641 120.400 -0.491 0.000 2.336 111 D HA -0.037 4.002 4.640 -1.002 0.000 0.229 111 D C -0.173 175.909 176.300 -0.363 0.000 1.061 111 D CA -0.297 53.220 54.000 -0.805 0.000 0.875 111 D CB -0.589 39.894 40.800 -0.528 0.000 0.904 111 D HN 0.159 nan 8.370 nan 0.000 0.525 112 F N 1.481 121.143 119.950 -0.480 0.000 2.662 112 F HA 0.062 3.990 4.527 -1.000 0.000 0.343 112 F C 1.482 177.049 175.800 -0.388 0.000 1.302 112 F CA -0.713 57.070 58.000 -0.363 0.000 1.142 112 F CB 0.008 38.826 39.000 -0.304 0.000 1.524 112 F HN -0.125 nan 8.300 nan 0.000 0.668 113 I N 2.713 123.234 120.570 -0.081 0.000 2.091 113 I HA -0.362 3.207 4.170 -1.002 0.000 0.239 113 I C 1.840 177.783 176.117 -0.290 0.000 1.061 113 I CA 1.465 62.717 61.300 -0.081 0.000 1.317 113 I CB -0.250 37.781 38.000 0.052 0.000 1.031 113 I HN 0.471 nan 8.210 nan 0.000 0.401 114 D N 0.761 120.918 120.400 -0.404 0.000 2.271 114 D HA -0.149 3.890 4.640 -1.002 0.000 0.207 114 D C 2.033 177.869 176.300 -0.774 0.000 0.983 114 D CA 1.410 55.125 54.000 -0.474 0.000 0.878 114 D CB -0.383 40.202 40.800 -0.358 0.000 0.920 114 D HN 0.512 nan 8.370 nan 0.000 0.479 115 G N -0.304 107.728 108.800 -1.279 0.000 2.404 115 G HA2 -0.233 3.126 3.960 -1.002 0.000 0.215 115 G HA3 -0.233 3.126 3.960 -1.002 0.000 0.215 115 G C 1.522 176.106 174.900 -0.526 0.000 1.174 115 G CA 0.269 44.739 45.100 -1.049 0.000 0.780 115 G HN 0.329 nan 8.290 nan 0.000 0.537 116 Y N 0.443 120.535 120.300 -0.347 0.000 2.133 116 Y HA -0.057 3.886 4.550 -1.012 0.000 0.287 116 Y C 2.847 178.512 175.900 -0.391 0.000 1.134 116 Y CA 0.460 58.401 58.100 -0.264 0.000 1.133 116 Y CB -0.171 38.205 38.460 -0.141 0.000 0.987 116 Y HN 0.069 nan 8.280 nan 0.000 0.502 117 I N 0.695 121.143 120.570 -0.202 0.000 2.053 117 I HA -0.450 3.118 4.170 -1.002 0.000 0.236 117 I C 1.956 177.832 176.117 -0.401 0.000 1.038 117 I CA 1.949 63.061 61.300 -0.312 0.000 1.304 117 I CB -0.712 37.178 38.000 -0.183 0.000 1.023 117 I HN 0.372 nan 8.210 nan 0.000 0.395 118 N N 0.447 118.866 118.700 -0.469 0.000 2.247 118 N HA -0.246 3.893 4.740 -1.002 0.000 0.189 118 N C 1.787 176.779 175.510 -0.862 0.000 1.009 118 N CA 1.114 53.762 53.050 -0.671 0.000 0.872 118 N CB -0.200 37.720 38.487 -0.945 0.000 0.980 118 N HN 0.230 nan 8.380 nan 0.000 0.436 119 L N 1.463 122.269 121.223 -0.696 0.000 2.005 119 L HA -0.056 3.683 4.340 -1.002 0.000 0.207 119 L C 2.376 179.089 176.870 -0.261 0.000 1.072 119 L CA 1.548 56.146 54.840 -0.403 0.000 0.744 119 L CB -1.038 40.925 42.059 -0.160 0.000 0.895 119 L HN 0.063 nan 8.230 nan 0.000 0.433 120 A N -0.093 122.512 122.820 -0.359 0.000 1.869 120 A HA -0.285 3.434 4.320 -1.002 0.000 0.218 120 A C 2.439 179.911 177.584 -0.187 0.000 1.203 120 A CA 2.923 54.717 52.037 -0.405 0.000 0.638 120 A CB -1.547 16.796 19.000 -1.095 0.000 0.831 120 A HN 0.660 nan 8.150 nan 0.000 0.450 121 A N -0.389 122.332 122.820 -0.166 0.000 1.849 121 A HA 0.004 3.723 4.320 -1.002 0.000 0.216 121 A C 2.631 180.214 177.584 -0.002 0.000 1.225 121 A CA 3.309 55.325 52.037 -0.035 0.000 0.653 121 A CB -1.572 17.409 19.000 -0.032 0.000 0.844 121 A HN 1.549 nan 8.150 nan 0.000 0.453 122 A N -0.742 122.085 122.820 0.011 0.000 1.929 122 A HA -0.231 3.488 4.320 -1.002 0.000 0.221 122 A C 2.254 179.875 177.584 0.062 0.000 1.211 122 A CA 2.077 54.167 52.037 0.089 0.000 0.657 122 A CB -0.878 18.258 19.000 0.226 0.000 0.827 122 A HN 0.557 nan 8.150 nan 0.000 0.462 123 L N -1.186 120.055 121.223 0.029 0.000 1.976 123 L HA -0.191 3.548 4.340 -1.002 0.000 0.209 123 L C 2.611 179.501 176.870 0.033 0.000 1.071 123 L CA 1.573 56.429 54.840 0.028 0.000 0.746 123 L CB -0.788 41.273 42.059 0.002 0.000 0.890 123 L HN 0.298 nan 8.230 nan 0.000 0.432 124 V N 0.327 120.262 119.914 0.035 0.000 2.219 124 V HA -0.391 3.128 4.120 -1.002 0.000 0.248 124 V C 2.722 178.845 176.094 0.048 0.000 1.053 124 V CA 2.101 64.433 62.300 0.053 0.000 1.009 124 V CB -0.937 30.934 31.823 0.080 0.000 0.636 124 V HN 0.562 nan 8.190 nan 0.000 0.445 125 A N -0.864 121.986 122.820 0.050 0.000 2.104 125 A HA -0.194 3.524 4.320 -1.002 0.000 0.223 125 A C 2.187 179.798 177.584 0.045 0.000 1.164 125 A CA 2.574 54.641 52.037 0.050 0.000 0.659 125 A CB -0.575 18.459 19.000 0.057 0.000 0.808 125 A HN 0.690 nan 8.150 nan 0.000 0.465 126 A N -2.664 120.182 122.820 0.044 0.000 1.896 126 A HA 0.494 4.213 4.320 -1.002 0.000 0.213 126 A C 1.942 179.545 177.584 0.032 0.000 1.306 126 A CA 1.710 53.770 52.037 0.038 0.000 0.626 126 A CB -0.416 18.607 19.000 0.039 0.000 0.994 126 A HN 1.296 nan 8.150 nan 0.000 0.475 127 G N -1.638 107.181 108.800 0.032 0.000 4.227 127 G HA2 0.061 3.419 3.960 -1.002 0.000 0.200 127 G HA3 0.061 3.419 3.960 -1.002 0.000 0.200 127 G C -0.524 174.393 174.900 0.028 0.000 0.920 127 G CA 0.426 45.543 45.100 0.029 0.000 0.953 127 G HN 0.326 nan 8.290 nan 0.000 0.323 128 D N 1.476 121.892 120.400 0.026 0.000 2.520 128 D HA 0.135 4.174 4.640 -1.002 0.000 0.243 128 D C 1.306 177.623 176.300 0.028 0.000 1.160 128 D CA 0.363 54.377 54.000 0.024 0.000 0.877 128 D CB 0.689 41.501 40.800 0.021 0.000 1.150 128 D HN 0.119 nan 8.370 nan 0.000 0.494 129 M N 2.733 122.350 119.600 0.029 0.000 2.653 129 M HA 0.017 3.895 4.480 -1.002 0.000 0.259 129 M C 1.603 177.925 176.300 0.036 0.000 1.244 129 M CA 0.304 55.627 55.300 0.038 0.000 1.163 129 M CB -0.068 32.553 32.600 0.035 0.000 1.309 129 M HN 0.417 nan 8.290 nan 0.000 0.509 130 E N 0.432 120.646 120.200 0.022 0.000 2.285 130 E HA -0.026 3.723 4.350 -1.002 0.000 0.194 130 E C 1.954 178.560 176.600 0.009 0.000 0.997 130 E CA 0.759 57.168 56.400 0.014 0.000 0.845 130 E CB 0.089 29.793 29.700 0.007 0.000 0.782 130 E HN 0.529 nan 8.360 nan 0.000 0.491 131 G N 1.353 110.159 108.800 0.010 0.000 2.404 131 G HA2 -0.201 3.157 3.960 -1.002 0.000 0.214 131 G HA3 -0.201 3.157 3.960 -1.002 0.000 0.214 131 G C 1.653 176.547 174.900 -0.010 0.000 1.189 131 G CA 0.660 45.760 45.100 0.000 0.000 0.789 131 G HN 0.310 nan 8.290 nan 0.000 0.533 132 A N -0.117 122.705 122.820 0.002 0.000 2.178 132 A HA 0.190 3.908 4.320 -1.002 0.000 0.218 132 A C 2.429 180.050 177.584 0.062 0.000 1.157 132 A CA 1.464 53.490 52.037 -0.018 0.000 0.689 132 A CB -0.275 18.739 19.000 0.023 0.000 0.787 132 A HN 0.257 nan 8.150 nan 0.000 0.465 133 V N -0.874 119.086 119.914 0.077 0.000 2.446 133 V HA -0.172 3.347 4.120 -1.002 0.000 0.244 133 V C 3.223 179.344 176.094 0.045 0.000 1.039 133 V CA 2.187 64.551 62.300 0.108 0.000 1.045 133 V CB -0.948 30.901 31.823 0.044 0.000 0.681 133 V HN 0.762 nan 8.190 nan 0.000 0.459 134 Q N -0.043 119.745 119.800 -0.020 0.000 1.993 134 Q HA -0.222 3.516 4.340 -1.002 0.000 0.202 134 Q C 2.370 178.274 176.000 -0.161 0.000 0.984 134 Q CA 2.624 58.379 55.803 -0.081 0.000 0.837 134 Q CB -1.355 27.339 28.738 -0.074 0.000 0.902 134 Q HN 0.700 nan 8.270 nan 0.000 0.423 135 A N -0.333 122.383 122.820 -0.173 0.000 1.915 135 A HA -0.237 3.482 4.320 -1.002 0.000 0.220 135 A C 2.193 179.599 177.584 -0.297 0.000 1.198 135 A CA 1.958 53.830 52.037 -0.275 0.000 0.647 135 A CB -1.021 17.848 19.000 -0.219 0.000 0.825 135 A HN 0.778 nan 8.150 nan 0.000 0.456 136 Y N -0.374 119.841 120.300 -0.140 0.000 2.224 136 Y HA -0.194 3.745 4.550 -1.017 0.000 0.289 136 Y C 2.599 178.404 175.900 -0.159 0.000 1.146 136 Y CA 1.238 59.266 58.100 -0.120 0.000 1.182 136 Y CB -0.176 38.230 38.460 -0.091 0.000 0.983 136 Y HN 0.162 nan 8.280 nan 0.000 0.524 137 V N -0.414 119.485 119.914 -0.025 0.000 2.270 137 V HA -0.309 3.210 4.120 -1.002 0.000 0.245 137 V C 2.316 178.289 176.094 -0.202 0.000 1.043 137 V CA 1.963 64.204 62.300 -0.099 0.000 1.014 137 V CB -1.196 30.565 31.823 -0.103 0.000 0.645 137 V HN 0.507 nan 8.190 nan 0.000 0.447 138 S N 1.952 117.440 115.700 -0.353 0.000 2.348 138 S HA -0.190 3.679 4.470 -1.002 0.000 0.221 138 S C 2.162 176.513 174.600 -0.415 0.000 1.033 138 S CA 1.372 59.256 58.200 -0.526 0.000 1.010 138 S CB -0.993 61.708 63.200 -0.831 0.000 0.891 138 S HN 0.652 nan 8.310 nan 0.000 0.442 139 A N 0.801 123.392 122.820 -0.382 0.000 2.148 139 A HA 0.007 3.726 4.320 -1.002 0.000 0.222 139 A C 2.109 179.754 177.584 0.100 0.000 1.161 139 A CA 1.557 53.681 52.037 0.145 0.000 0.662 139 A CB -0.677 18.419 19.000 0.161 0.000 0.799 139 A HN 0.533 nan 8.150 nan 0.000 0.466 140 L N -1.772 119.434 121.223 -0.029 0.000 2.556 140 L HA 0.107 3.846 4.340 -1.002 0.000 0.226 140 L C 2.271 179.100 176.870 -0.069 0.000 1.089 140 L CA 0.789 55.615 54.840 -0.023 0.000 0.864 140 L CB -0.070 41.968 42.059 -0.035 0.000 1.067 140 L HN 0.396 nan 8.230 nan 0.000 0.477 141 Q N -1.625 118.067 119.800 -0.180 0.000 2.172 141 Q HA -0.136 3.603 4.340 -1.002 0.000 0.200 141 Q C 1.592 177.452 176.000 -0.233 0.000 0.964 141 Q CA 1.683 57.330 55.803 -0.260 0.000 0.855 141 Q CB -0.047 28.438 28.738 -0.422 0.000 0.918 141 Q HN 0.576 nan 8.270 nan 0.000 0.444 142 Y N -0.354 119.974 120.300 0.047 0.000 2.365 142 Y HA 0.008 3.951 4.550 -1.011 0.000 0.293 142 Y C 0.948 176.874 175.900 0.044 0.000 1.119 142 Y CA 0.093 58.233 58.100 0.068 0.000 1.203 142 Y CB 0.560 39.098 38.460 0.130 0.000 1.026 142 Y HN 0.033 nan 8.280 nan 0.000 0.549 143 N N -0.107 118.689 118.700 0.160 0.000 2.710 143 N HA 0.135 4.274 4.740 -1.002 0.000 0.244 143 N C -2.425 173.106 175.510 0.034 0.000 1.321 143 N CA -2.082 51.020 53.050 0.086 0.000 0.758 143 N CB 0.818 39.351 38.487 0.076 0.000 1.284 143 N HN -0.151 nan 8.380 nan 0.000 0.530 144 P HA -0.053 nan 4.420 nan 0.000 0.224 144 P C -0.322 176.979 177.300 0.002 0.000 1.142 144 P CA 0.979 64.079 63.100 0.000 0.000 0.778 144 P CB 0.443 32.141 31.700 -0.003 0.000 0.764 145 D N -0.467 119.932 120.400 -0.001 0.000 2.358 145 D HA 0.134 4.173 4.640 -1.002 0.000 0.224 145 D C 0.602 176.852 176.300 -0.083 0.000 1.123 145 D CA 0.076 54.073 54.000 -0.005 0.000 0.833 145 D CB -0.348 40.456 40.800 0.006 0.000 0.946 145 D HN 0.260 nan 8.370 nan 0.000 0.505 146 L N 2.187 123.346 121.223 -0.106 0.000 2.422 146 L HA 0.124 3.863 4.340 -1.002 0.000 0.256 146 L C 1.156 177.890 176.870 -0.227 0.000 1.202 146 L CA -0.667 54.036 54.840 -0.227 0.000 1.119 146 L CB -0.203 41.785 42.059 -0.117 0.000 1.383 146 L HN 0.087 nan 8.230 nan 0.000 0.411 147 Y N -0.766 119.450 120.300 -0.140 0.000 2.145 147 Y HA -0.228 4.236 4.550 -0.143 0.000 0.286 147 Y C 2.221 178.032 175.900 -0.149 0.000 1.145 147 Y CA 0.739 58.741 58.100 -0.163 0.000 1.148 147 Y CB -1.236 37.063 38.460 -0.268 0.000 0.981 147 Y HN 0.332 nan 8.280 nan 0.000 0.507 148 C N 0.636 119.827 119.300 -0.182 0.000 2.409 148 C HA -0.098 3.761 4.460 -1.002 0.000 0.288 148 C C 2.608 177.633 174.990 0.058 0.000 1.395 148 C CA 1.081 60.124 59.018 0.042 0.000 1.792 148 C CB -1.442 26.241 27.740 -0.096 0.000 1.847 148 C HN 0.591 nan 8.230 nan 0.000 0.534 149 V N -0.328 119.570 119.914 -0.026 0.000 3.354 149 V HA 0.006 3.525 4.120 -1.002 0.000 0.258 149 V C 2.538 178.587 176.094 -0.075 0.000 1.159 149 V CA 0.955 63.259 62.300 0.007 0.000 1.125 149 V CB -0.642 31.210 31.823 0.048 0.000 0.774 149 V HN 0.405 nan 8.190 nan 0.000 0.464 150 R N 0.757 121.235 120.500 -0.037 0.000 2.057 150 R HA -0.036 3.703 4.340 -1.002 0.000 0.229 150 R C 2.548 178.723 176.300 -0.207 0.000 1.136 150 R CA 1.583 57.625 56.100 -0.097 0.000 0.952 150 R CB -0.652 29.643 30.300 -0.009 0.000 0.848 150 R HN 0.534 nan 8.270 nan 0.000 0.430 151 S N 1.715 117.377 115.700 -0.063 0.000 2.414 151 S HA -0.199 3.670 4.470 -1.002 0.000 0.225 151 S C 1.475 175.930 174.600 -0.242 0.000 1.041 151 S CA 1.973 60.091 58.200 -0.136 0.000 1.114 151 S CB -0.672 62.630 63.200 0.170 0.000 1.064 151 S HN 0.302 nan 8.310 nan 0.000 0.420 152 D N 0.955 121.252 120.400 -0.172 0.000 2.244 152 D HA -0.154 3.885 4.640 -1.002 0.000 0.197 152 D C 1.691 177.638 176.300 -0.589 0.000 1.006 152 D CA 0.863 54.684 54.000 -0.298 0.000 0.888 152 D CB -0.370 40.261 40.800 -0.282 0.000 0.912 152 D HN 0.220 nan 8.370 nan 0.000 0.452 153 L N 0.194 120.991 121.223 -0.710 0.000 2.005 153 L HA 0.079 3.818 4.340 -1.002 0.000 0.207 153 L C 2.243 178.876 176.870 -0.395 0.000 1.072 153 L CA 2.295 56.748 54.840 -0.645 0.000 0.744 153 L CB -1.110 40.677 42.059 -0.454 0.000 0.895 153 L HN 0.080 nan 8.230 nan 0.000 0.433 154 G N -0.409 108.107 108.800 -0.474 0.000 2.514 154 G HA2 -0.366 2.992 3.960 -1.002 0.000 0.217 154 G HA3 -0.366 2.992 3.960 -1.002 0.000 0.217 154 G C 1.401 176.179 174.900 -0.204 0.000 1.198 154 G CA 1.138 45.915 45.100 -0.539 0.000 0.780 154 G HN 0.630 nan 8.290 nan 0.000 0.565 155 N N 0.038 118.676 118.700 -0.102 0.000 2.060 155 N HA -0.186 3.953 4.740 -1.002 0.000 0.195 155 N C 2.089 177.599 175.510 -0.000 0.000 1.028 155 N CA 1.247 54.332 53.050 0.058 0.000 0.861 155 N CB -0.209 38.304 38.487 0.044 0.000 1.029 155 N HN 0.239 nan 8.380 nan 0.000 0.428 156 L N 1.464 122.644 121.223 -0.071 0.000 2.093 156 L HA -0.041 3.698 4.340 -1.002 0.000 0.208 156 L C 1.966 178.821 176.870 -0.024 0.000 1.085 156 L CA 1.241 56.060 54.840 -0.034 0.000 0.755 156 L CB -0.392 41.642 42.059 -0.041 0.000 0.904 156 L HN 0.206 nan 8.230 nan 0.000 0.435 157 L N -0.655 120.532 121.223 -0.060 0.000 2.056 157 L HA -0.230 3.509 4.340 -1.002 0.000 0.207 157 L C 2.615 179.482 176.870 -0.005 0.000 1.078 157 L CA 1.599 56.414 54.840 -0.042 0.000 0.749 157 L CB -0.534 41.476 42.059 -0.082 0.000 0.901 157 L HN 0.343 nan 8.230 nan 0.000 0.433 158 K N 0.794 121.208 120.400 0.022 0.000 1.978 158 K HA -0.217 3.501 4.320 -1.002 0.000 0.214 158 K C 1.961 178.581 176.600 0.033 0.000 1.049 158 K CA 1.674 57.991 56.287 0.050 0.000 0.939 158 K CB -0.276 32.285 32.500 0.101 0.000 0.721 158 K HN 0.217 nan 8.250 nan 0.000 0.441 159 A N 0.878 123.719 122.820 0.035 0.000 2.245 159 A HA -0.101 3.618 4.320 -1.002 0.000 0.217 159 A C 1.708 179.307 177.584 0.025 0.000 1.171 159 A CA 1.186 53.241 52.037 0.031 0.000 0.688 159 A CB -0.482 18.537 19.000 0.033 0.000 0.781 159 A HN 0.430 nan 8.150 nan 0.000 0.479 160 L N -2.433 118.802 121.223 0.020 0.000 2.728 160 L HA 0.288 4.026 4.340 -1.002 0.000 0.238 160 L C 1.773 178.653 176.870 0.015 0.000 1.143 160 L CA 0.440 55.290 54.840 0.016 0.000 0.937 160 L CB 0.111 42.177 42.059 0.011 0.000 1.225 160 L HN 0.550 nan 8.230 nan 0.000 0.507 161 G N 1.074 109.884 108.800 0.017 0.000 2.579 161 G HA2 -0.322 3.037 3.960 -1.002 0.000 0.222 161 G HA3 -0.322 3.037 3.960 -1.002 0.000 0.222 161 G C 0.562 175.470 174.900 0.013 0.000 1.201 161 G CA -0.219 44.891 45.100 0.017 0.000 0.710 161 G HN 0.408 nan 8.290 nan 0.000 0.516 162 R N 1.863 122.367 120.500 0.007 0.000 2.710 162 R HA 0.336 4.075 4.340 -1.002 0.000 0.301 162 R C 1.449 177.749 176.300 -0.000 0.000 1.331 162 R CA 0.119 56.220 56.100 0.001 0.000 0.996 162 R CB -0.282 30.013 30.300 -0.007 0.000 1.075 162 R HN 0.482 nan 8.270 nan 0.000 0.500 163 L N 0.929 122.154 121.223 0.004 0.000 2.209 163 L HA -0.080 3.659 4.340 -1.002 0.000 0.207 163 L C 1.950 178.812 176.870 -0.013 0.000 1.094 163 L CA 0.680 55.520 54.840 -0.001 0.000 0.790 163 L CB -0.264 41.790 42.059 -0.008 0.000 0.932 163 L HN 0.447 nan 8.230 nan 0.000 0.447 164 E N 0.843 121.039 120.200 -0.008 0.000 2.118 164 E HA -0.212 3.537 4.350 -1.002 0.000 0.195 164 E C 1.907 178.495 176.600 -0.020 0.000 0.992 164 E CA 1.210 57.605 56.400 -0.008 0.000 0.804 164 E CB -0.008 29.695 29.700 0.005 0.000 0.741 164 E HN 0.583 nan 8.360 nan 0.000 0.458 165 E N 0.711 120.895 120.200 -0.027 0.000 2.005 165 E HA -0.074 3.675 4.350 -1.002 0.000 0.191 165 E C 2.155 178.711 176.600 -0.074 0.000 0.987 165 E CA 0.814 57.186 56.400 -0.047 0.000 0.814 165 E CB -0.224 29.447 29.700 -0.048 0.000 0.772 165 E HN 0.185 nan 8.360 nan 0.000 0.453 166 A N 1.921 124.698 122.820 -0.071 0.000 1.971 166 A HA -0.328 3.390 4.320 -1.002 0.000 0.222 166 A C 2.050 179.609 177.584 -0.042 0.000 1.182 166 A CA 2.017 53.983 52.037 -0.119 0.000 0.649 166 A CB -0.605 18.420 19.000 0.042 0.000 0.818 166 A HN 0.102 nan 8.150 nan 0.000 0.458 167 K N -0.640 119.778 120.400 0.031 0.000 2.026 167 K HA -0.128 3.591 4.320 -1.002 0.000 0.208 167 K C 2.280 178.868 176.600 -0.021 0.000 1.048 167 K CA 1.220 57.518 56.287 0.018 0.000 0.929 167 K CB -0.375 32.062 32.500 -0.106 0.000 0.713 167 K HN 0.426 nan 8.250 nan 0.000 0.439 168 A N 1.107 123.894 122.820 -0.055 0.000 1.892 168 A HA -0.244 3.475 4.320 -1.002 0.000 0.218 168 A C 2.505 180.029 177.584 -0.100 0.000 1.188 168 A CA 1.979 53.978 52.037 -0.063 0.000 0.631 168 A CB -1.151 17.813 19.000 -0.060 0.000 0.822 168 A HN 0.573 nan 8.150 nan 0.000 0.447 169 C N -2.042 117.153 119.300 -0.175 0.000 2.440 169 C HA -0.131 3.728 4.460 -1.002 0.000 0.282 169 C C 2.484 177.332 174.990 -0.237 0.000 1.223 169 C CA 0.991 59.858 59.018 -0.252 0.000 1.744 169 C CB -1.949 25.535 27.740 -0.427 0.000 2.061 169 C HN 0.711 nan 8.230 nan 0.000 0.456 170 Y N 0.992 121.202 120.300 -0.151 0.000 2.151 170 Y HA -0.232 3.717 4.550 -1.002 0.000 0.284 170 Y C 2.556 178.307 175.900 -0.247 0.000 1.166 170 Y CA 1.346 59.317 58.100 -0.214 0.000 1.163 170 Y CB -0.795 37.497 38.460 -0.280 0.000 0.974 170 Y HN 0.278 nan 8.280 nan 0.000 0.511 171 L N 0.176 121.363 121.223 -0.060 0.000 2.013 171 L HA -0.352 3.386 4.340 -1.002 0.000 0.212 171 L C 2.786 179.591 176.870 -0.109 0.000 1.073 171 L CA 2.181 56.956 54.840 -0.107 0.000 0.753 171 L CB -0.762 41.264 42.059 -0.055 0.000 0.890 171 L HN 0.389 nan 8.230 nan 0.000 0.432 172 K N -0.353 120.000 120.400 -0.077 0.000 2.001 172 K HA -0.066 3.653 4.320 -1.002 0.000 0.208 172 K C 2.101 178.682 176.600 -0.032 0.000 1.048 172 K CA 1.349 57.605 56.287 -0.052 0.000 0.932 172 K CB -1.446 31.027 32.500 -0.045 0.000 0.715 172 K HN 0.471 nan 8.250 nan 0.000 0.437 173 A N 0.742 123.560 122.820 -0.003 0.000 2.093 173 A HA -0.066 3.653 4.320 -1.002 0.000 0.222 173 A C 2.339 179.951 177.584 0.047 0.000 1.162 173 A CA 1.763 53.867 52.037 0.112 0.000 0.655 173 A CB -0.627 18.533 19.000 0.267 0.000 0.805 173 A HN 0.570 nan 8.150 nan 0.000 0.461 174 I N -1.737 118.764 120.570 -0.116 0.000 2.585 174 I HA -0.090 3.479 4.170 -1.002 0.000 0.254 174 I C 2.377 178.402 176.117 -0.152 0.000 1.129 174 I CA 1.107 62.247 61.300 -0.266 0.000 1.455 174 I CB -0.210 37.412 38.000 -0.631 0.000 1.111 174 I HN 0.295 nan 8.210 nan 0.000 0.433 175 E N 1.261 121.401 120.200 -0.101 0.000 2.038 175 E HA -0.188 3.561 4.350 -1.002 0.000 0.195 175 E C 2.030 178.619 176.600 -0.017 0.000 1.000 175 E CA 2.194 58.569 56.400 -0.042 0.000 0.803 175 E CB -0.227 29.458 29.700 -0.026 0.000 0.750 175 E HN 0.293 nan 8.360 nan 0.000 0.448 176 T N -0.201 114.351 114.554 -0.003 0.000 2.545 176 T HA -0.184 3.565 4.350 -1.002 0.000 0.261 176 T C 0.628 175.321 174.700 -0.012 0.000 1.097 176 T CA 1.597 63.718 62.100 0.035 0.000 1.189 176 T CB -0.273 68.668 68.868 0.122 0.000 0.863 176 T HN 0.070 nan 8.240 nan 0.000 0.405 177 Q N 1.838 121.552 119.800 -0.143 0.000 2.509 177 Q HA 0.278 4.017 4.340 -1.002 0.000 0.236 177 Q C -2.258 173.662 176.000 -0.133 0.000 1.073 177 Q CA -2.535 53.092 55.803 -0.293 0.000 0.867 177 Q CB 1.546 29.619 28.738 -1.107 0.000 1.181 177 Q HN 0.076 nan 8.270 nan 0.000 0.526 178 P HA -0.102 nan 4.420 nan 0.000 0.218 178 P C 0.380 177.823 177.300 0.238 0.000 1.148 178 P CA 1.739 64.893 63.100 0.090 0.000 0.822 178 P CB 0.224 31.996 31.700 0.121 0.000 0.784 179 N N -1.163 117.632 118.700 0.158 0.000 2.370 179 N HA -0.018 4.121 4.740 -1.002 0.000 0.198 179 N C 0.206 175.857 175.510 0.236 0.000 1.156 179 N CA -0.460 52.714 53.050 0.208 0.000 0.839 179 N CB -1.472 37.083 38.487 0.114 0.000 0.989 179 N HN 0.162 nan 8.380 nan 0.000 0.468 180 F N 1.531 121.445 119.950 -0.060 0.000 2.685 180 F HA 0.374 4.391 4.527 -0.851 0.000 0.349 180 F C 1.620 177.453 175.800 0.055 0.000 1.294 180 F CA -0.642 57.260 58.000 -0.163 0.000 1.201 180 F CB -0.108 38.630 39.000 -0.438 0.000 1.615 180 F HN 0.406 nan 8.300 nan 0.000 0.674 181 A N 3.674 126.642 122.820 0.245 0.000 1.859 181 A HA -0.264 3.455 4.320 -1.002 0.000 0.218 181 A C 2.146 179.785 177.584 0.092 0.000 1.242 181 A CA 2.245 54.439 52.037 0.262 0.000 0.661 181 A CB -1.150 17.906 19.000 0.092 0.000 0.842 181 A HN 0.524 nan 8.150 nan 0.000 0.455 182 V N -0.081 119.706 119.914 -0.213 0.000 2.418 182 V HA -0.388 3.130 4.120 -1.002 0.000 0.258 182 V C 2.970 178.869 176.094 -0.325 0.000 1.088 182 V CA 2.444 64.637 62.300 -0.177 0.000 1.091 182 V CB -1.429 30.238 31.823 -0.260 0.000 0.669 182 V HN 0.735 nan 8.190 nan 0.000 0.461 183 A N -1.061 121.212 122.820 -0.912 0.000 1.865 183 A HA -0.269 3.450 4.320 -1.002 0.000 0.217 183 A C 1.845 179.207 177.584 -0.371 0.000 1.191 183 A CA 2.231 53.803 52.037 -0.775 0.000 0.623 183 A CB -0.869 17.547 19.000 -0.974 0.000 0.826 183 A HN 0.659 nan 8.150 nan 0.000 0.444 184 W N -0.076 121.082 121.300 -0.236 0.000 2.289 184 W HA -0.199 3.865 4.660 -0.993 0.000 0.328 184 W C 3.086 179.481 176.519 -0.207 0.000 1.241 184 W CA 2.007 59.236 57.345 -0.192 0.000 1.221 184 W CB -1.050 28.373 29.460 -0.062 0.000 1.175 184 W HN 0.353 nan 8.180 nan 0.000 0.457 185 S N 0.728 116.570 115.700 0.237 0.000 2.393 185 S HA -0.352 3.516 4.470 -1.002 0.000 0.235 185 S C 1.846 176.419 174.600 -0.046 0.000 1.061 185 S CA 2.243 60.535 58.200 0.154 0.000 1.129 185 S CB -0.875 62.395 63.200 0.117 0.000 1.011 185 S HN 0.280 nan 8.310 nan 0.000 0.436 186 N N 1.244 119.856 118.700 -0.147 0.000 2.094 186 N HA -0.107 4.032 4.740 -1.002 0.000 0.191 186 N C 1.712 176.678 175.510 -0.908 0.000 1.023 186 N CA 1.534 54.312 53.050 -0.453 0.000 0.857 186 N CB -0.815 37.395 38.487 -0.461 0.000 1.013 186 N HN 0.488 nan 8.380 nan 0.000 0.426 187 L N 1.013 121.710 121.223 -0.876 0.000 2.141 187 L HA 0.067 3.805 4.340 -1.002 0.000 0.209 187 L C 2.078 178.605 176.870 -0.572 0.000 1.094 187 L CA 1.588 55.919 54.840 -0.847 0.000 0.763 187 L CB -1.052 40.633 42.059 -0.624 0.000 0.908 187 L HN 0.105 nan 8.230 nan 0.000 0.437 188 G N -0.902 107.642 108.800 -0.427 0.000 2.440 188 G HA2 -0.298 3.061 3.960 -1.002 0.000 0.218 188 G HA3 -0.298 3.061 3.960 -1.002 0.000 0.218 188 G C 1.489 176.107 174.900 -0.469 0.000 1.154 188 G CA 1.083 45.874 45.100 -0.515 0.000 0.767 188 G HN 0.554 nan 8.290 nan 0.000 0.552 189 C N 0.184 119.302 119.300 -0.303 0.000 2.449 189 C HA 0.268 4.127 4.460 -1.002 0.000 0.283 189 C C 3.056 177.977 174.990 -0.115 0.000 1.453 189 C CA 0.465 59.453 59.018 -0.051 0.000 1.779 189 C CB -1.162 26.587 27.740 0.013 0.000 1.779 189 C HN 0.463 nan 8.230 nan 0.000 0.546 190 V N -1.208 118.545 119.914 -0.269 0.000 2.535 190 V HA 0.016 3.534 4.120 -1.002 0.000 0.246 190 V C 2.168 178.172 176.094 -0.151 0.000 1.045 190 V CA 1.661 63.808 62.300 -0.255 0.000 1.058 190 V CB -0.640 30.934 31.823 -0.414 0.000 0.689 190 V HN 0.417 nan 8.190 nan 0.000 0.461 191 F N 0.118 120.034 119.950 -0.057 0.000 2.163 191 F HA -0.120 3.807 4.527 -1.000 0.000 0.297 191 F C 2.532 178.312 175.800 -0.035 0.000 1.094 191 F CA 1.675 59.657 58.000 -0.030 0.000 1.290 191 F CB -0.072 38.917 39.000 -0.019 0.000 1.017 191 F HN 0.380 nan 8.300 nan 0.000 0.483 192 N N 1.354 120.141 118.700 0.145 0.000 2.025 192 N HA -0.211 3.928 4.740 -1.002 0.000 0.194 192 N C 1.799 177.356 175.510 0.079 0.000 1.044 192 N CA 1.866 54.976 53.050 0.100 0.000 0.851 192 N CB -0.626 37.948 38.487 0.144 0.000 1.036 192 N HN 0.164 nan 8.380 nan 0.000 0.422 193 A N -0.008 122.850 122.820 0.063 0.000 2.139 193 A HA -0.142 3.576 4.320 -1.002 0.000 0.221 193 A C 1.893 179.510 177.584 0.056 0.000 1.159 193 A CA 1.334 53.400 52.037 0.048 0.000 0.662 193 A CB -0.426 18.592 19.000 0.029 0.000 0.796 193 A HN 0.589 nan 8.150 nan 0.000 0.463 194 Q N -2.055 117.794 119.800 0.081 0.000 2.319 194 Q HA 0.263 4.001 4.340 -1.002 0.000 0.202 194 Q C 1.059 177.112 176.000 0.088 0.000 0.896 194 Q CA 0.339 56.200 55.803 0.095 0.000 0.942 194 Q CB 0.354 29.180 28.738 0.147 0.000 1.083 194 Q HN 0.872 nan 8.270 nan 0.000 0.510 195 G N 1.577 110.420 108.800 0.072 0.000 2.143 195 G HA2 -0.204 3.155 3.960 -1.002 0.000 0.249 195 G HA3 -0.204 3.155 3.960 -1.002 0.000 0.249 195 G C -0.027 174.892 174.900 0.031 0.000 0.981 195 G CA -0.126 45.000 45.100 0.044 0.000 0.665 195 G HN 0.231 nan 8.290 nan 0.000 0.528 196 E N 1.077 121.311 120.200 0.055 0.000 2.122 196 E HA 0.269 4.017 4.350 -1.002 0.000 0.288 196 E C 1.971 178.524 176.600 -0.078 0.000 1.260 196 E CA -0.715 55.686 56.400 0.001 0.000 1.344 196 E CB -0.105 29.576 29.700 -0.031 0.000 1.337 196 E HN 0.366 nan 8.360 nan 0.000 0.484 197 I N -0.698 119.772 120.570 -0.167 0.000 2.181 197 I HA -0.294 3.275 4.170 -1.002 0.000 0.247 197 I C 1.604 177.419 176.117 -0.504 0.000 1.081 197 I CA 1.631 62.704 61.300 -0.378 0.000 1.340 197 I CB -0.571 37.066 38.000 -0.605 0.000 1.036 197 I HN 0.478 nan 8.210 nan 0.000 0.417 198 W N 0.536 121.776 121.300 -0.100 0.000 2.453 198 W HA -0.029 4.030 4.660 -1.003 0.000 0.289 198 W C 2.568 178.968 176.519 -0.198 0.000 1.215 198 W CA 0.164 57.434 57.345 -0.126 0.000 1.297 198 W CB -0.693 28.687 29.460 -0.134 0.000 1.113 198 W HN -0.001 nan 8.180 nan 0.000 0.551 199 L N 0.040 121.158 121.223 -0.175 0.000 2.007 199 L HA -0.101 3.637 4.340 -1.002 0.000 0.205 199 L C 2.728 179.364 176.870 -0.390 0.000 1.073 199 L CA 1.220 55.760 54.840 -0.499 0.000 0.744 199 L CB -1.540 39.916 42.059 -1.005 0.000 0.898 199 L HN -0.029 nan 8.230 nan 0.000 0.435 200 A N 0.261 122.983 122.820 -0.163 0.000 1.971 200 A HA -0.291 3.428 4.320 -1.002 0.000 0.222 200 A C 2.274 179.727 177.584 -0.218 0.000 1.182 200 A CA 2.347 54.291 52.037 -0.155 0.000 0.649 200 A CB -0.862 18.120 19.000 -0.030 0.000 0.818 200 A HN 0.547 nan 8.150 nan 0.000 0.458 201 I N -2.198 118.336 120.570 -0.060 0.000 2.480 201 I HA -0.147 3.421 4.170 -1.002 0.000 0.251 201 I C 2.414 178.547 176.117 0.026 0.000 1.124 201 I CA 1.704 63.045 61.300 0.069 0.000 1.444 201 I CB -0.504 37.492 38.000 -0.006 0.000 1.098 201 I HN 0.597 nan 8.210 nan 0.000 0.428 202 H N 1.110 120.088 119.070 -0.152 0.000 2.319 202 H HA -0.266 3.688 4.556 -1.004 0.000 0.297 202 H C 1.984 177.225 175.328 -0.145 0.000 1.097 202 H CA 2.476 58.421 56.048 -0.171 0.000 1.285 202 H CB -0.352 29.253 29.762 -0.263 0.000 1.368 202 H HN 0.484 nan 8.280 nan 0.000 0.495 203 H N 0.096 119.229 119.070 0.105 0.000 2.256 203 H HA -0.112 3.846 4.556 -0.998 0.000 0.299 203 H C 2.627 177.894 175.328 -0.102 0.000 1.071 203 H CA 1.327 57.397 56.048 0.036 0.000 1.280 203 H CB -1.333 28.485 29.762 0.094 0.000 1.370 203 H HN 0.373 nan 8.280 nan 0.000 0.490 204 F N 1.520 121.511 119.950 0.069 0.000 2.257 204 F HA -0.237 3.688 4.527 -1.004 0.000 0.302 204 F C 2.447 178.133 175.800 -0.189 0.000 1.056 204 F CA 0.764 58.703 58.000 -0.102 0.000 1.353 204 F CB 0.065 38.991 39.000 -0.123 0.000 1.064 204 F HN 0.276 nan 8.300 nan 0.000 0.520 205 E N 0.115 120.292 120.200 -0.037 0.000 2.076 205 E HA -0.118 3.631 4.350 -1.002 0.000 0.190 205 E C 2.189 178.632 176.600 -0.261 0.000 0.979 205 E CA 0.557 56.868 56.400 -0.148 0.000 0.807 205 E CB -0.046 29.543 29.700 -0.186 0.000 0.761 205 E HN 0.322 nan 8.360 nan 0.000 0.454 206 K N 1.076 121.216 120.400 -0.432 0.000 1.985 206 K HA -0.057 3.662 4.320 -1.002 0.000 0.210 206 K C 2.199 178.540 176.600 -0.431 0.000 1.047 206 K CA 1.064 56.951 56.287 -0.667 0.000 0.932 206 K CB -0.783 30.803 32.500 -1.524 0.000 0.716 206 K HN 0.056 nan 8.250 nan 0.000 0.439 207 A N 1.263 123.924 122.820 -0.265 0.000 2.067 207 A HA -0.198 3.521 4.320 -1.002 0.000 0.224 207 A C 2.256 179.861 177.584 0.035 0.000 1.172 207 A CA 2.587 54.658 52.037 0.056 0.000 0.662 207 A CB -0.721 18.353 19.000 0.123 0.000 0.814 207 A HN 0.222 nan 8.150 nan 0.000 0.468 208 V N -4.756 115.068 119.914 -0.150 0.000 3.379 208 V HA 0.027 3.546 4.120 -1.002 0.000 0.249 208 V C 2.039 178.069 176.094 -0.107 0.000 1.184 208 V CA 1.342 63.515 62.300 -0.212 0.000 1.106 208 V CB -0.938 30.587 31.823 -0.497 0.000 0.826 208 V HN 0.310 nan 8.190 nan 0.000 0.465 209 T N 2.046 116.526 114.554 -0.122 0.000 2.708 209 T HA -0.054 3.695 4.350 -1.002 0.000 0.266 209 T C 1.866 176.531 174.700 -0.058 0.000 1.037 209 T CA 2.257 64.304 62.100 -0.089 0.000 1.146 209 T CB -0.366 68.417 68.868 -0.141 0.000 0.865 209 T HN 0.357 nan 8.240 nan 0.000 0.435 210 L N 0.527 121.706 121.223 -0.073 0.000 1.948 210 L HA -0.013 3.726 4.340 -1.002 0.000 0.212 210 L C 1.267 178.148 176.870 0.019 0.000 1.074 210 L CA 1.088 55.920 54.840 -0.014 0.000 0.753 210 L CB -0.274 41.794 42.059 0.015 0.000 0.888 210 L HN 0.209 nan 8.230 nan 0.000 0.432 211 D N -0.239 120.185 120.400 0.040 0.000 2.493 211 D HA 0.174 4.213 4.640 -1.002 0.000 0.235 211 D C -2.086 174.249 176.300 0.059 0.000 1.117 211 D CA -2.332 51.699 54.000 0.051 0.000 0.930 211 D CB 1.056 41.872 40.800 0.026 0.000 1.010 211 D HN -0.102 nan 8.370 nan 0.000 0.514 212 P HA 0.054 nan 4.420 nan 0.000 0.261 212 P C -0.041 177.350 177.300 0.152 0.000 1.297 212 P CA 0.519 63.673 63.100 0.091 0.000 0.757 212 P CB 0.075 31.834 31.700 0.098 0.000 1.149 213 N N -2.234 116.545 118.700 0.131 0.000 2.116 213 N HA 0.061 4.200 4.740 -1.002 0.000 0.230 213 N C -0.346 175.284 175.510 0.199 0.000 1.326 213 N CA -0.250 52.897 53.050 0.162 0.000 0.867 213 N CB 0.301 38.853 38.487 0.109 0.000 1.174 213 N HN 0.031 nan 8.380 nan 0.000 0.506 214 F N 3.313 123.221 119.950 -0.069 0.000 2.613 214 F HA 0.065 3.996 4.527 -0.993 0.000 0.341 214 F C 1.422 177.154 175.800 -0.113 0.000 1.288 214 F CA -0.797 57.145 58.000 -0.098 0.000 1.103 214 F CB -0.348 38.563 39.000 -0.148 0.000 1.423 214 F HN -0.005 nan 8.300 nan 0.000 0.651 215 L N 3.535 124.911 121.223 0.254 0.000 1.941 215 L HA -0.284 3.455 4.340 -1.002 0.000 0.224 215 L C 1.956 178.799 176.870 -0.046 0.000 1.081 215 L CA 2.186 57.113 54.840 0.145 0.000 0.784 215 L CB -0.832 41.326 42.059 0.165 0.000 0.894 215 L HN 0.408 nan 8.230 nan 0.000 0.436 216 D N -0.375 119.994 120.400 -0.051 0.000 2.292 216 D HA -0.237 3.802 4.640 -1.002 0.000 0.205 216 D C 2.050 178.000 176.300 -0.583 0.000 0.994 216 D CA 1.367 55.232 54.000 -0.224 0.000 0.897 216 D CB -0.308 40.447 40.800 -0.076 0.000 0.907 216 D HN 0.589 nan 8.370 nan 0.000 0.467 217 A N -0.356 121.883 122.820 -0.967 0.000 1.841 217 A HA -0.181 3.538 4.320 -1.002 0.000 0.214 217 A C 2.041 179.218 177.584 -0.679 0.000 1.195 217 A CA 1.126 52.551 52.037 -1.019 0.000 0.611 217 A CB -1.082 17.227 19.000 -1.151 0.000 0.835 217 A HN 0.323 nan 8.150 nan 0.000 0.443 218 Y N -0.060 119.989 120.300 -0.419 0.000 2.049 218 Y HA -0.214 3.737 4.550 -0.998 0.000 0.277 218 Y C 2.376 177.962 175.900 -0.524 0.000 1.143 218 Y CA 1.338 59.208 58.100 -0.384 0.000 1.115 218 Y CB -0.389 37.917 38.460 -0.257 0.000 0.975 218 Y HN 0.170 nan 8.280 nan 0.000 0.487 219 I N 0.460 120.860 120.570 -0.285 0.000 2.367 219 I HA -0.417 3.152 4.170 -1.002 0.000 0.256 219 I C 1.683 177.480 176.117 -0.533 0.000 1.132 219 I CA 1.675 62.728 61.300 -0.411 0.000 1.397 219 I CB -0.513 37.347 38.000 -0.234 0.000 1.074 219 I HN 0.447 nan 8.210 nan 0.000 0.435 220 N N -0.030 118.264 118.700 -0.678 0.000 2.368 220 N HA -0.081 4.057 4.740 -1.002 0.000 0.176 220 N C 1.806 176.602 175.510 -1.191 0.000 1.021 220 N CA 0.290 52.728 53.050 -1.019 0.000 0.888 220 N CB 0.185 37.720 38.487 -1.586 0.000 0.995 220 N HN 0.134 nan 8.380 nan 0.000 0.437 221 L N 1.337 121.990 121.223 -0.949 0.000 1.976 221 L HA 0.023 3.762 4.340 -1.002 0.000 0.209 221 L C 2.206 178.872 176.870 -0.339 0.000 1.071 221 L CA 1.796 56.347 54.840 -0.481 0.000 0.746 221 L CB -1.198 40.729 42.059 -0.220 0.000 0.890 221 L HN 0.057 nan 8.230 nan 0.000 0.432 222 G N -1.142 107.381 108.800 -0.462 0.000 2.408 222 G HA2 -0.285 3.074 3.960 -1.002 0.000 0.217 222 G HA3 -0.285 3.074 3.960 -1.002 0.000 0.217 222 G C 1.471 176.171 174.900 -0.333 0.000 1.150 222 G CA 0.727 45.539 45.100 -0.481 0.000 0.776 222 G HN 0.564 nan 8.290 nan 0.000 0.542 223 N N 0.074 118.518 118.700 -0.427 0.000 2.348 223 N HA -0.113 4.025 4.740 -1.002 0.000 0.185 223 N C 2.225 177.704 175.510 -0.053 0.000 1.019 223 N CA 1.361 54.340 53.050 -0.119 0.000 0.880 223 N CB 0.065 38.454 38.487 -0.163 0.000 0.965 223 N HN 0.403 nan 8.380 nan 0.000 0.437 224 V N -2.772 117.081 119.914 -0.102 0.000 3.379 224 V HA 0.126 3.644 4.120 -1.002 0.000 0.249 224 V C 1.851 177.895 176.094 -0.084 0.000 1.184 224 V CA 0.317 62.589 62.300 -0.047 0.000 1.106 224 V CB -0.314 31.530 31.823 0.036 0.000 0.826 224 V HN 0.078 nan 8.190 nan 0.000 0.465 225 L N 0.752 121.923 121.223 -0.086 0.000 2.046 225 L HA -0.111 3.627 4.340 -1.002 0.000 0.208 225 L C 2.750 179.571 176.870 -0.081 0.000 1.077 225 L CA 2.500 57.277 54.840 -0.105 0.000 0.747 225 L CB -0.597 41.424 42.059 -0.063 0.000 0.896 225 L HN 0.406 nan 8.230 nan 0.000 0.432 226 K N 0.348 120.780 120.400 0.054 0.000 2.032 226 K HA -0.199 3.520 4.320 -1.002 0.000 0.209 226 K C 1.640 178.321 176.600 0.136 0.000 1.048 226 K CA 1.495 57.906 56.287 0.206 0.000 0.927 226 K CB 0.039 32.718 32.500 0.299 0.000 0.712 226 K HN 0.151 nan 8.250 nan 0.000 0.441 227 E N -0.325 119.909 120.200 0.057 0.000 2.526 227 E HA -0.050 3.699 4.350 -1.002 0.000 0.198 227 E C 0.659 177.226 176.600 -0.054 0.000 1.091 227 E CA 0.574 56.994 56.400 0.032 0.000 0.880 227 E CB 0.647 30.362 29.700 0.024 0.000 0.873 227 E HN 0.451 nan 8.360 nan 0.000 0.527 228 A N 0.532 123.268 122.820 -0.140 0.000 2.469 228 A HA 0.146 3.865 4.320 -1.002 0.000 0.245 228 A C 0.388 177.797 177.584 -0.291 0.000 1.221 228 A CA -0.413 51.492 52.037 -0.219 0.000 0.946 228 A CB 0.020 18.818 19.000 -0.336 0.000 1.049 228 A HN 0.172 nan 8.150 nan 0.000 0.529 229 R N -0.448 119.799 120.500 -0.423 0.000 3.264 229 R HA -0.149 3.590 4.340 -1.002 0.000 0.251 229 R C -0.737 174.926 176.300 -1.063 0.000 0.971 229 R CA 1.001 56.451 56.100 -1.083 0.000 0.658 229 R CB -2.319 27.639 30.300 -0.570 0.000 1.095 229 R HN 0.527 nan 8.270 nan 0.000 0.443 230 I N 0.850 120.980 120.570 -0.733 0.000 2.886 230 I HA 0.106 3.675 4.170 -1.002 0.000 0.311 230 I C 1.192 177.174 176.117 -0.224 0.000 1.287 230 I CA -0.429 60.645 61.300 -0.376 0.000 0.995 230 I CB -0.009 37.880 38.000 -0.185 0.000 1.962 230 I HN 0.171 nan 8.210 nan 0.000 0.586 231 F N 1.574 121.530 119.950 0.010 0.000 2.192 231 F HA -0.284 3.641 4.527 -1.003 0.000 0.301 231 F C 2.397 178.204 175.800 0.012 0.000 1.079 231 F CA 0.912 58.918 58.000 0.008 0.000 1.303 231 F CB -0.248 38.758 39.000 0.009 0.000 1.024 231 F HN 0.461 nan 8.300 nan 0.000 0.494 232 D N 0.952 121.453 120.400 0.168 0.000 2.078 232 D HA -0.182 3.857 4.640 -1.002 0.000 0.193 232 D C 2.028 178.376 176.300 0.080 0.000 0.990 232 D CA 1.241 55.310 54.000 0.115 0.000 0.827 232 D CB -0.911 39.936 40.800 0.078 0.000 0.975 232 D HN 0.238 nan 8.370 nan 0.000 0.451 233 R N 0.815 121.346 120.500 0.051 0.000 2.097 233 R HA -0.026 3.713 4.340 -1.002 0.000 0.236 233 R C 2.557 178.878 176.300 0.035 0.000 1.135 233 R CA 1.637 57.753 56.100 0.027 0.000 0.934 233 R CB -0.720 29.586 30.300 0.010 0.000 0.846 233 R HN 0.289 nan 8.270 nan 0.000 0.431 234 A N 0.431 123.290 122.820 0.065 0.000 2.285 234 A HA -0.109 3.610 4.320 -1.002 0.000 0.214 234 A C 1.963 179.666 177.584 0.197 0.000 1.188 234 A CA 1.255 53.364 52.037 0.119 0.000 0.707 234 A CB -0.217 18.911 19.000 0.213 0.000 0.771 234 A HN 0.170 nan 8.150 nan 0.000 0.488 235 V N -1.825 118.152 119.914 0.104 0.000 3.212 235 V HA 0.057 3.575 4.120 -1.002 0.000 0.244 235 V C 2.750 178.854 176.094 0.018 0.000 1.151 235 V CA 0.984 63.314 62.300 0.049 0.000 1.119 235 V CB -0.396 31.436 31.823 0.014 0.000 0.838 235 V HN 0.531 nan 8.190 nan 0.000 0.470 236 A N 0.693 123.512 122.820 -0.001 0.000 1.902 236 A HA -0.097 3.622 4.320 -1.002 0.000 0.217 236 A C 2.340 179.845 177.584 -0.132 0.000 1.181 236 A CA 2.158 54.164 52.037 -0.052 0.000 0.623 236 A CB -0.699 18.277 19.000 -0.040 0.000 0.818 236 A HN 0.537 nan 8.150 nan 0.000 0.443 237 A N -0.818 121.926 122.820 -0.128 0.000 1.830 237 A HA -0.108 3.610 4.320 -1.002 0.000 0.214 237 A C 1.929 179.359 177.584 -0.257 0.000 1.218 237 A CA 1.622 53.515 52.037 -0.240 0.000 0.628 237 A CB -1.382 17.480 19.000 -0.230 0.000 0.860 237 A HN 0.575 nan 8.150 nan 0.000 0.454 238 Y N 0.212 120.387 120.300 -0.208 0.000 2.215 238 Y HA -0.279 3.671 4.550 -1.001 0.000 0.282 238 Y C 2.287 178.039 175.900 -0.246 0.000 1.207 238 Y CA 1.541 59.499 58.100 -0.236 0.000 1.196 238 Y CB -0.541 37.763 38.460 -0.260 0.000 0.969 238 Y HN 0.224 nan 8.280 nan 0.000 0.528 239 L N -0.923 120.264 121.223 -0.060 0.000 2.017 239 L HA -0.252 3.487 4.340 -1.002 0.000 0.208 239 L C 2.713 179.489 176.870 -0.157 0.000 1.073 239 L CA 1.254 56.037 54.840 -0.095 0.000 0.745 239 L CB -0.415 41.602 42.059 -0.071 0.000 0.894 239 L HN 0.205 nan 8.230 nan 0.000 0.432 240 R N 0.086 120.413 120.500 -0.288 0.000 2.088 240 R HA -0.154 3.585 4.340 -1.002 0.000 0.232 240 R C 2.264 178.380 176.300 -0.307 0.000 1.136 240 R CA 1.679 57.513 56.100 -0.443 0.000 0.926 240 R CB -1.039 28.627 30.300 -1.057 0.000 0.837 240 R HN 0.358 nan 8.270 nan 0.000 0.429 241 A N 1.047 123.689 122.820 -0.296 0.000 1.971 241 A HA -0.229 3.490 4.320 -1.002 0.000 0.222 241 A C 2.674 180.238 177.584 -0.032 0.000 1.182 241 A CA 2.738 54.737 52.037 -0.063 0.000 0.649 241 A CB -1.101 17.845 19.000 -0.090 0.000 0.818 241 A HN 0.339 nan 8.150 nan 0.000 0.458 242 L N -0.328 120.846 121.223 -0.081 0.000 2.313 242 L HA 0.078 3.817 4.340 -1.002 0.000 0.214 242 L C 2.747 179.603 176.870 -0.022 0.000 1.119 242 L CA 2.379 57.179 54.840 -0.066 0.000 0.809 242 L CB -2.055 39.910 42.059 -0.157 0.000 0.933 242 L HN 0.855 nan 8.230 nan 0.000 0.449 243 S N -1.050 114.626 115.700 -0.039 0.000 2.406 243 S HA -0.086 3.783 4.470 -1.002 0.000 0.228 243 S C 1.997 176.608 174.600 0.018 0.000 1.020 243 S CA 1.418 59.609 58.200 -0.015 0.000 0.965 243 S CB -0.552 62.625 63.200 -0.039 0.000 0.798 243 S HN 0.681 nan 8.310 nan 0.000 0.488 244 L N 0.577 121.821 121.223 0.034 0.000 2.270 244 L HA 0.269 4.008 4.340 -1.002 0.000 0.210 244 L C 1.355 178.271 176.870 0.076 0.000 1.104 244 L CA 0.602 55.484 54.840 0.071 0.000 0.804 244 L CB -0.016 42.113 42.059 0.117 0.000 0.937 244 L HN 0.337 nan 8.230 nan 0.000 0.450 245 S N -0.989 114.759 115.700 0.080 0.000 2.293 245 S HA 0.328 4.196 4.470 -1.002 0.000 0.154 245 S C -1.940 172.725 174.600 0.108 0.000 1.602 245 S CA -1.120 57.140 58.200 0.099 0.000 1.260 245 S CB 0.604 63.894 63.200 0.149 0.000 1.270 245 S HN -0.159 nan 8.310 nan 0.000 0.416 246 P HA -0.138 nan 4.420 nan 0.000 0.218 246 P C 0.641 178.050 177.300 0.181 0.000 1.152 246 P CA 1.227 64.391 63.100 0.107 0.000 0.857 246 P CB 0.007 31.754 31.700 0.079 0.000 0.787 247 N N -2.435 116.360 118.700 0.159 0.000 2.328 247 N HA -0.038 4.101 4.740 -1.002 0.000 0.247 247 N C -0.190 175.451 175.510 0.217 0.000 1.165 247 N CA -0.161 52.995 53.050 0.176 0.000 0.873 247 N CB -0.980 37.560 38.487 0.088 0.000 1.125 247 N HN 0.126 nan 8.380 nan 0.000 0.513 248 H N 1.368 120.515 119.070 0.129 0.000 3.004 248 H HA 0.435 4.389 4.556 -1.003 0.000 0.267 248 H C 0.932 176.372 175.328 0.186 0.000 1.165 248 H CA -0.085 56.019 56.048 0.093 0.000 1.450 248 H CB 0.931 30.711 29.762 0.031 0.000 1.488 248 H HN 0.296 nan 8.280 nan 0.000 0.478 249 A N 4.859 127.941 122.820 0.437 0.000 1.829 249 A HA -0.166 3.553 4.320 -1.002 0.000 0.216 249 A C 2.558 180.346 177.584 0.340 0.000 1.207 249 A CA 1.607 53.856 52.037 0.354 0.000 0.622 249 A CB -1.007 18.098 19.000 0.175 0.000 0.846 249 A HN 0.564 nan 8.150 nan 0.000 0.447 250 V N -0.301 119.763 119.914 0.250 0.000 2.409 250 V HA -0.303 3.215 4.120 -1.002 0.000 0.261 250 V C 2.468 178.572 176.094 0.017 0.000 1.099 250 V CA 2.235 64.633 62.300 0.164 0.000 1.100 250 V CB -0.739 31.160 31.823 0.127 0.000 0.677 250 V HN 0.389 nan 8.190 nan 0.000 0.460 251 V N -1.433 118.328 119.914 -0.254 0.000 2.871 251 V HA -0.180 3.339 4.120 -1.002 0.000 0.256 251 V C 2.018 177.948 176.094 -0.274 0.000 1.082 251 V CA 1.756 63.874 62.300 -0.302 0.000 1.105 251 V CB -0.665 30.839 31.823 -0.533 0.000 0.713 251 V HN 0.659 nan 8.190 nan 0.000 0.473 252 H N 0.175 119.172 119.070 -0.123 0.000 2.317 252 H HA 0.030 3.985 4.556 -1.002 0.000 0.304 252 H C 2.348 177.499 175.328 -0.295 0.000 1.067 252 H CA 1.528 57.474 56.048 -0.170 0.000 1.352 252 H CB -0.491 29.230 29.762 -0.070 0.000 1.398 252 H HN 0.432 nan 8.280 nan 0.000 0.510 253 G N -0.240 108.543 108.800 -0.029 0.000 2.537 253 G HA2 -0.263 3.096 3.960 -1.002 0.000 0.220 253 G HA3 -0.263 3.096 3.960 -1.002 0.000 0.220 253 G C 1.199 175.914 174.900 -0.309 0.000 1.111 253 G CA 1.094 46.064 45.100 -0.216 0.000 0.748 253 G HN 0.483 nan 8.290 nan 0.000 0.564 254 N N -0.766 117.734 118.700 -0.333 0.000 2.454 254 N HA 0.046 4.184 4.740 -1.002 0.000 0.177 254 N C 1.878 176.897 175.510 -0.818 0.000 1.049 254 N CA -0.055 52.725 53.050 -0.451 0.000 0.887 254 N CB 0.135 38.436 38.487 -0.311 0.000 1.095 254 N HN 0.209 nan 8.380 nan 0.000 0.446 255 L N 2.040 122.692 121.223 -0.951 0.000 2.056 255 L HA 0.039 3.778 4.340 -1.002 0.000 0.207 255 L C 2.246 178.613 176.870 -0.839 0.000 1.078 255 L CA 1.354 55.587 54.840 -1.012 0.000 0.749 255 L CB -0.742 40.858 42.059 -0.765 0.000 0.901 255 L HN 0.006 nan 8.230 nan 0.000 0.433 256 A N -0.857 121.567 122.820 -0.660 0.000 1.873 256 A HA -0.296 3.422 4.320 -1.002 0.000 0.218 256 A C 2.410 179.772 177.584 -0.370 0.000 1.193 256 A CA 2.175 53.839 52.037 -0.623 0.000 0.629 256 A CB -1.606 16.475 19.000 -1.533 0.000 0.826 256 A HN 0.638 nan 8.150 nan 0.000 0.447 257 C N -1.245 117.843 119.300 -0.354 0.000 2.413 257 C HA -0.073 3.785 4.460 -1.002 0.000 0.277 257 C C 2.714 177.601 174.990 -0.170 0.000 1.265 257 C CA 1.065 60.047 59.018 -0.059 0.000 1.752 257 C CB -1.348 26.362 27.740 -0.051 0.000 1.998 257 C HN 0.467 nan 8.230 nan 0.000 0.489 258 V N -0.809 118.885 119.914 -0.366 0.000 2.626 258 V HA -0.229 3.289 4.120 -1.002 0.000 0.252 258 V C 1.912 177.799 176.094 -0.345 0.000 1.067 258 V CA 1.752 63.774 62.300 -0.464 0.000 1.081 258 V CB -0.815 30.777 31.823 -0.386 0.000 0.686 258 V HN 0.640 nan 8.190 nan 0.000 0.468 259 Y N -1.474 118.716 120.300 -0.183 0.000 2.130 259 Y HA -0.277 3.672 4.550 -1.002 0.000 0.287 259 Y C 2.551 178.423 175.900 -0.047 0.000 1.124 259 Y CA 1.835 59.875 58.100 -0.100 0.000 1.118 259 Y CB -0.461 37.962 38.460 -0.062 0.000 0.994 259 Y HN 0.244 nan 8.280 nan 0.000 0.497 260 Y N 1.620 121.969 120.300 0.082 0.000 2.132 260 Y HA -0.371 3.577 4.550 -1.003 0.000 0.280 260 Y C 2.168 178.029 175.900 -0.065 0.000 1.193 260 Y CA 2.082 60.202 58.100 0.033 0.000 1.157 260 Y CB -0.451 38.055 38.460 0.076 0.000 0.966 260 Y HN 0.114 nan 8.280 nan 0.000 0.511 261 E N 0.241 120.339 120.200 -0.171 0.000 2.153 261 E HA -0.204 3.545 4.350 -1.002 0.000 0.194 261 E C 1.510 177.928 176.600 -0.303 0.000 0.988 261 E CA 1.639 57.796 56.400 -0.405 0.000 0.811 261 E CB -0.222 28.925 29.700 -0.922 0.000 0.746 261 E HN 0.821 nan 8.360 nan 0.000 0.466 262 Q N -1.788 117.896 119.800 -0.193 0.000 2.212 262 Q HA 0.322 4.061 4.340 -1.002 0.000 0.213 262 Q C 1.010 176.984 176.000 -0.043 0.000 0.874 262 Q CA 0.348 56.121 55.803 -0.050 0.000 0.965 262 Q CB 0.714 29.479 28.738 0.045 0.000 1.074 262 Q HN 0.206 nan 8.270 nan 0.000 0.473 263 G N 1.629 110.364 108.800 -0.108 0.000 2.417 263 G HA2 -0.337 3.021 3.960 -1.002 0.000 0.233 263 G HA3 -0.337 3.021 3.960 -1.002 0.000 0.233 263 G C 0.449 175.319 174.900 -0.050 0.000 1.103 263 G CA 0.089 45.132 45.100 -0.095 0.000 0.647 263 G HN 0.403 nan 8.290 nan 0.000 0.512 264 L N 2.351 123.559 121.223 -0.026 0.000 3.160 264 L HA 0.176 3.915 4.340 -1.002 0.000 0.258 264 L C 2.105 178.980 176.870 0.009 0.000 1.463 264 L CA -0.189 54.624 54.840 -0.045 0.000 1.153 264 L CB -0.663 41.315 42.059 -0.136 0.000 1.417 264 L HN 0.344 nan 8.230 nan 0.000 0.448 265 I N -0.246 120.348 120.570 0.040 0.000 2.454 265 I HA -0.230 3.339 4.170 -1.002 0.000 0.254 265 I C 1.874 178.036 176.117 0.076 0.000 1.156 265 I CA 0.987 62.358 61.300 0.119 0.000 1.433 265 I CB -0.155 37.910 38.000 0.108 0.000 1.082 265 I HN 0.546 nan 8.210 nan 0.000 0.432 266 D N 0.933 121.341 120.400 0.013 0.000 2.123 266 D HA -0.070 3.969 4.640 -1.002 0.000 0.200 266 D C 2.440 178.728 176.300 -0.020 0.000 0.976 266 D CA 0.992 54.989 54.000 -0.005 0.000 0.831 266 D CB -0.034 40.751 40.800 -0.026 0.000 0.974 266 D HN 0.270 nan 8.370 nan 0.000 0.469 267 L N 0.942 122.112 121.223 -0.088 0.000 1.989 267 L HA -0.219 3.519 4.340 -1.002 0.000 0.211 267 L C 2.639 179.512 176.870 0.005 0.000 1.071 267 L CA 1.358 56.100 54.840 -0.162 0.000 0.749 267 L CB -0.582 41.147 42.059 -0.551 0.000 0.890 267 L HN -0.014 nan 8.230 nan 0.000 0.431 268 A N 0.210 123.102 122.820 0.120 0.000 1.927 268 A HA -0.282 3.437 4.320 -1.002 0.000 0.220 268 A C 2.530 180.316 177.584 0.336 0.000 1.185 268 A CA 2.776 54.986 52.037 0.288 0.000 0.639 268 A CB -1.354 17.911 19.000 0.442 0.000 0.820 268 A HN 0.354 nan 8.150 nan 0.000 0.451 269 I N 0.231 120.909 120.570 0.180 0.000 2.091 269 I HA -0.307 3.261 4.170 -1.002 0.000 0.239 269 I C 2.146 178.312 176.117 0.082 0.000 1.061 269 I CA 2.983 64.345 61.300 0.103 0.000 1.317 269 I CB -1.660 36.360 38.000 0.034 0.000 1.031 269 I HN 0.508 nan 8.210 nan 0.000 0.401 270 D N 0.557 120.982 120.400 0.042 0.000 2.088 270 D HA -0.176 3.863 4.640 -1.002 0.000 0.191 270 D C 2.153 178.457 176.300 0.006 0.000 0.992 270 D CA 2.374 56.380 54.000 0.010 0.000 0.831 270 D CB -1.280 39.517 40.800 -0.007 0.000 0.973 270 D HN 0.567 nan 8.370 nan 0.000 0.447 271 T N 0.497 115.063 114.554 0.021 0.000 2.592 271 T HA -0.259 3.490 4.350 -1.002 0.000 0.267 271 T C 2.006 176.647 174.700 -0.098 0.000 1.060 271 T CA 1.639 63.729 62.100 -0.017 0.000 1.167 271 T CB -0.944 67.926 68.868 0.004 0.000 0.863 271 T HN 0.219 nan 8.240 nan 0.000 0.431 272 Y N 1.137 121.383 120.300 -0.089 0.000 2.256 272 Y HA -0.102 3.847 4.550 -1.002 0.000 0.288 272 Y C 2.760 178.535 175.900 -0.209 0.000 1.155 272 Y CA 1.073 59.063 58.100 -0.183 0.000 1.203 272 Y CB -0.222 38.104 38.460 -0.223 0.000 0.980 272 Y HN 0.091 nan 8.280 nan 0.000 0.530 273 R N -0.703 119.794 120.500 -0.006 0.000 2.153 273 R HA -0.104 3.635 4.340 -1.002 0.000 0.218 273 R C 2.250 178.491 176.300 -0.097 0.000 1.072 273 R CA 0.765 56.825 56.100 -0.066 0.000 0.990 273 R CB -0.086 30.191 30.300 -0.038 0.000 0.889 273 R HN 0.089 nan 8.270 nan 0.000 0.452 274 R N 1.216 121.641 120.500 -0.125 0.000 2.062 274 R HA 0.003 3.742 4.340 -1.002 0.000 0.231 274 R C 1.915 178.082 176.300 -0.221 0.000 1.136 274 R CA 1.941 57.914 56.100 -0.212 0.000 0.948 274 R CB -0.821 29.267 30.300 -0.352 0.000 0.845 274 R HN 0.157 nan 8.270 nan 0.000 0.430 275 A N 1.034 123.744 122.820 -0.183 0.000 1.978 275 A HA -0.148 3.570 4.320 -1.002 0.000 0.220 275 A C 2.325 179.965 177.584 0.092 0.000 1.170 275 A CA 1.653 53.691 52.037 0.002 0.000 0.636 275 A CB -0.831 18.220 19.000 0.085 0.000 0.810 275 A HN 0.541 nan 8.150 nan 0.000 0.448 276 I N -0.763 119.779 120.570 -0.046 0.000 2.439 276 I HA -0.139 3.430 4.170 -1.002 0.000 0.251 276 I C 2.571 178.678 176.117 -0.016 0.000 1.139 276 I CA 1.787 63.041 61.300 -0.077 0.000 1.438 276 I CB -0.551 37.252 38.000 -0.328 0.000 1.085 276 I HN 0.497 nan 8.210 nan 0.000 0.427 277 E N 1.689 121.868 120.200 -0.036 0.000 2.017 277 E HA -0.205 3.544 4.350 -1.002 0.000 0.193 277 E C 1.902 178.506 176.600 0.007 0.000 0.997 277 E CA 1.659 58.048 56.400 -0.019 0.000 0.804 277 E CB -1.337 28.336 29.700 -0.045 0.000 0.757 277 E HN 0.684 nan 8.360 nan 0.000 0.448 278 L N -0.056 121.170 121.223 0.005 0.000 2.786 278 L HA 0.104 3.843 4.340 -1.002 0.000 0.250 278 L C 1.513 178.414 176.870 0.051 0.000 1.151 278 L CA 0.737 55.595 54.840 0.029 0.000 0.910 278 L CB -0.103 41.982 42.059 0.043 0.000 1.082 278 L HN 0.458 nan 8.230 nan 0.000 0.433 279 Q N -1.172 118.670 119.800 0.070 0.000 3.661 279 Q HA 0.070 3.809 4.340 -1.002 0.000 0.150 279 Q C -2.130 173.951 176.000 0.135 0.000 0.645 279 Q CA -0.629 55.220 55.803 0.076 0.000 0.955 279 Q CB 0.559 29.303 28.738 0.010 0.000 1.530 279 Q HN -0.037 nan 8.270 nan 0.000 0.381 280 P HA -0.244 nan 4.420 nan 0.000 0.225 280 P C 0.054 177.489 177.300 0.224 0.000 1.154 280 P CA 1.651 64.840 63.100 0.150 0.000 0.933 280 P CB -0.059 31.720 31.700 0.132 0.000 0.790 281 H N -1.777 117.371 119.070 0.130 0.000 3.045 281 H HA 0.230 4.184 4.556 -1.002 0.000 0.254 281 H C -0.539 174.907 175.328 0.196 0.000 1.747 281 H CA -0.157 55.982 56.048 0.153 0.000 1.444 281 H CB -1.697 28.114 29.762 0.082 0.000 1.778 281 H HN 0.078 nan 8.280 nan 0.000 0.544 282 F N 5.725 125.679 119.950 0.007 0.000 2.564 282 F HA 0.243 4.170 4.527 -1.002 0.000 0.329 282 F C -2.173 173.637 175.800 0.016 0.000 1.458 282 F CA -2.625 55.376 58.000 0.002 0.000 1.117 282 F CB 0.922 39.899 39.000 -0.038 0.000 1.383 282 F HN 0.472 nan 8.300 nan 0.000 0.571 283 P HA -0.259 nan 4.420 nan 0.000 0.207 283 P C 0.977 178.435 177.300 0.264 0.000 1.115 283 P CA 1.962 65.221 63.100 0.265 0.000 0.956 283 P CB 0.243 32.016 31.700 0.121 0.000 0.774 284 D N -1.178 119.382 120.400 0.267 0.000 2.263 284 D HA -0.249 3.790 4.640 -1.002 0.000 0.193 284 D C 1.828 178.059 176.300 -0.116 0.000 1.013 284 D CA 1.985 56.116 54.000 0.218 0.000 0.892 284 D CB -0.972 39.959 40.800 0.218 0.000 0.909 284 D HN 0.187 nan 8.370 nan 0.000 0.449 285 A N -0.899 121.565 122.820 -0.593 0.000 1.929 285 A HA -0.129 3.590 4.320 -1.002 0.000 0.216 285 A C 2.038 179.372 177.584 -0.416 0.000 1.176 285 A CA 0.940 52.503 52.037 -0.791 0.000 0.628 285 A CB -0.785 17.249 19.000 -1.611 0.000 0.816 285 A HN 0.319 nan 8.150 nan 0.000 0.444 286 Y N -1.083 119.052 120.300 -0.276 0.000 2.092 286 Y HA -0.267 3.681 4.550 -1.002 0.000 0.282 286 Y C 2.850 178.514 175.900 -0.394 0.000 1.126 286 Y CA 1.408 59.347 58.100 -0.268 0.000 1.111 286 Y CB -0.614 37.743 38.460 -0.172 0.000 0.987 286 Y HN 0.393 nan 8.280 nan 0.000 0.489 287 C N 1.245 120.478 119.300 -0.112 0.000 2.385 287 C HA -0.214 3.645 4.460 -1.002 0.000 0.306 287 C C 1.906 176.688 174.990 -0.347 0.000 1.433 287 C CA 1.820 60.667 59.018 -0.284 0.000 1.796 287 C CB -2.153 25.477 27.740 -0.183 0.000 1.749 287 C HN 0.557 nan 8.230 nan 0.000 0.565 288 N N -1.309 117.139 118.700 -0.421 0.000 2.397 288 N HA 0.050 4.189 4.740 -1.002 0.000 0.190 288 N C 1.397 176.286 175.510 -1.035 0.000 1.099 288 N CA 0.239 52.921 53.050 -0.612 0.000 0.876 288 N CB 0.015 38.230 38.487 -0.452 0.000 1.143 288 N HN 0.398 nan 8.380 nan 0.000 0.468 289 L N 1.809 122.470 121.223 -0.936 0.000 2.056 289 L HA 0.099 3.838 4.340 -1.002 0.000 0.207 289 L C 2.151 178.695 176.870 -0.544 0.000 1.078 289 L CA 1.366 55.730 54.840 -0.795 0.000 0.749 289 L CB -0.637 41.168 42.059 -0.423 0.000 0.901 289 L HN 0.010 nan 8.230 nan 0.000 0.433 290 A N 0.139 122.619 122.820 -0.566 0.000 1.841 290 A HA -0.316 3.403 4.320 -1.002 0.000 0.216 290 A C 2.077 179.434 177.584 -0.379 0.000 1.199 290 A CA 2.327 54.007 52.037 -0.596 0.000 0.621 290 A CB -1.276 16.846 19.000 -1.462 0.000 0.835 290 A HN 0.686 nan 8.150 nan 0.000 0.445 291 N N 0.067 118.542 118.700 -0.375 0.000 2.111 291 N HA -0.273 3.865 4.740 -1.002 0.000 0.197 291 N C 1.920 177.283 175.510 -0.245 0.000 1.011 291 N CA 1.277 54.206 53.050 -0.201 0.000 0.880 291 N CB -0.294 37.996 38.487 -0.330 0.000 1.031 291 N HN 0.571 nan 8.380 nan 0.000 0.444 292 A N 1.311 123.867 122.820 -0.439 0.000 1.873 292 A HA -0.079 3.640 4.320 -1.002 0.000 0.215 292 A C 2.231 179.769 177.584 -0.075 0.000 1.186 292 A CA 0.973 52.850 52.037 -0.267 0.000 0.616 292 A CB -0.702 18.086 19.000 -0.353 0.000 0.823 292 A HN 0.146 nan 8.150 nan 0.000 0.442 293 L N -0.365 120.785 121.223 -0.122 0.000 1.976 293 L HA -0.217 3.521 4.340 -1.002 0.000 0.209 293 L C 3.164 180.031 176.870 -0.005 0.000 1.071 293 L CA 2.062 56.868 54.840 -0.056 0.000 0.746 293 L CB -0.820 41.193 42.059 -0.078 0.000 0.890 293 L HN 0.480 nan 8.230 nan 0.000 0.432 294 K N 0.119 120.524 120.400 0.008 0.000 2.242 294 K HA -0.272 3.447 4.320 -1.002 0.000 0.206 294 K C 1.857 178.493 176.600 0.061 0.000 1.045 294 K CA 2.262 58.582 56.287 0.056 0.000 0.930 294 K CB -0.861 31.704 32.500 0.108 0.000 0.726 294 K HN 0.565 nan 8.250 nan 0.000 0.462 295 E N -1.438 118.807 120.200 0.075 0.000 2.415 295 E HA 0.043 3.792 4.350 -1.002 0.000 0.197 295 E C 2.237 178.874 176.600 0.061 0.000 1.007 295 E CA 0.600 57.054 56.400 0.090 0.000 0.890 295 E CB 0.317 30.116 29.700 0.163 0.000 0.891 295 E HN 0.585 nan 8.360 nan 0.000 0.496 296 K N 0.154 120.582 120.400 0.047 0.000 2.404 296 K HA 0.200 3.919 4.320 -1.002 0.000 0.194 296 K C 1.275 177.887 176.600 0.019 0.000 1.023 296 K CA 0.893 57.198 56.287 0.030 0.000 1.094 296 K CB 0.024 32.538 32.500 0.023 0.000 0.841 296 K HN 0.285 nan 8.250 nan 0.000 0.523 297 G N -0.489 108.324 108.800 0.022 0.000 2.349 297 G HA2 -0.233 3.125 3.960 -1.002 0.000 0.213 297 G HA3 -0.233 3.125 3.960 -1.002 0.000 0.213 297 G C 0.890 175.797 174.900 0.012 0.000 1.044 297 G CA 0.239 45.349 45.100 0.016 0.000 0.633 297 G HN 0.799 nan 8.290 nan 0.000 0.506 298 S N 1.801 117.505 115.700 0.007 0.000 3.772 298 S HA 0.260 4.129 4.470 -1.002 0.000 0.191 298 S C 1.578 176.181 174.600 0.006 0.000 1.060 298 S CA 0.513 58.714 58.200 0.002 0.000 1.051 298 S CB 0.504 63.700 63.200 -0.006 0.000 1.578 298 S HN 0.636 nan 8.310 nan 0.000 0.481 299 V N 0.869 120.791 119.914 0.013 0.000 3.217 299 V HA -0.083 3.435 4.120 -1.002 0.000 0.264 299 V C 2.260 178.366 176.094 0.019 0.000 1.135 299 V CA 1.356 63.670 62.300 0.023 0.000 1.142 299 V CB -1.021 30.814 31.823 0.020 0.000 0.754 299 V HN 0.778 nan 8.190 nan 0.000 0.484 300 A N 0.225 123.049 122.820 0.007 0.000 1.840 300 A HA -0.091 3.628 4.320 -1.002 0.000 0.214 300 A C 2.224 179.808 177.584 0.001 0.000 1.198 300 A CA 1.158 53.196 52.037 0.002 0.000 0.608 300 A CB -0.361 18.637 19.000 -0.004 0.000 0.839 300 A HN 0.435 nan 8.150 nan 0.000 0.443 301 E N 0.390 120.586 120.200 -0.007 0.000 2.058 301 E HA -0.208 3.541 4.350 -1.002 0.000 0.194 301 E C 2.341 178.927 176.600 -0.023 0.000 0.997 301 E CA 1.343 57.732 56.400 -0.018 0.000 0.801 301 E CB -0.958 28.728 29.700 -0.023 0.000 0.746 301 E HN 0.537 nan 8.360 nan 0.000 0.450 302 A N 1.588 124.401 122.820 -0.011 0.000 1.896 302 A HA -0.319 3.400 4.320 -1.002 0.000 0.220 302 A C 2.172 179.823 177.584 0.112 0.000 1.206 302 A CA 2.265 54.304 52.037 0.003 0.000 0.647 302 A CB -0.797 18.251 19.000 0.081 0.000 0.828 302 A HN 0.382 nan 8.150 nan 0.000 0.455 303 E N -0.809 119.466 120.200 0.125 0.000 2.204 303 E HA -0.233 3.516 4.350 -1.002 0.000 0.195 303 E C 1.219 177.862 176.600 0.072 0.000 0.990 303 E CA 1.213 57.695 56.400 0.138 0.000 0.821 303 E CB -0.111 29.612 29.700 0.038 0.000 0.750 303 E HN 0.580 nan 8.360 nan 0.000 0.477 304 D N -0.174 120.228 120.400 0.004 0.000 2.097 304 D HA -0.123 3.916 4.640 -1.002 0.000 0.197 304 D C 1.970 178.200 176.300 -0.116 0.000 0.984 304 D CA 0.887 54.858 54.000 -0.049 0.000 0.826 304 D CB -0.490 40.279 40.800 -0.051 0.000 0.973 304 D HN 0.278 nan 8.370 nan 0.000 0.460 305 C N 0.294 119.506 119.300 -0.147 0.000 2.413 305 C HA -0.170 3.689 4.460 -1.002 0.000 0.277 305 C C 2.553 177.379 174.990 -0.274 0.000 1.228 305 C CA 0.319 59.182 59.018 -0.258 0.000 1.731 305 C CB -1.401 26.211 27.740 -0.214 0.000 2.042 305 C HN 0.408 nan 8.230 nan 0.000 0.468 306 Y N 1.716 121.933 120.300 -0.139 0.000 2.315 306 Y HA -0.185 3.764 4.550 -1.002 0.000 0.288 306 Y C 2.470 178.283 175.900 -0.145 0.000 1.154 306 Y CA 1.311 59.328 58.100 -0.139 0.000 1.229 306 Y CB -0.560 37.826 38.460 -0.125 0.000 0.980 306 Y HN 0.447 nan 8.280 nan 0.000 0.540 307 N N -0.654 118.042 118.700 -0.006 0.000 2.109 307 N HA -0.124 4.015 4.740 -1.002 0.000 0.188 307 N C 1.871 177.307 175.510 -0.124 0.000 1.034 307 N CA 1.851 54.868 53.050 -0.055 0.000 0.846 307 N CB -0.819 37.630 38.487 -0.062 0.000 1.010 307 N HN 0.246 nan 8.380 nan 0.000 0.425 308 T N 1.593 115.994 114.554 -0.254 0.000 2.652 308 T HA -0.118 3.630 4.350 -1.002 0.000 0.267 308 T C 1.986 176.496 174.700 -0.317 0.000 1.039 308 T CA 1.684 63.546 62.100 -0.396 0.000 1.153 308 T CB -0.525 67.820 68.868 -0.873 0.000 0.863 308 T HN 0.348 nan 8.240 nan 0.000 0.428 309 A N 1.147 123.788 122.820 -0.299 0.000 1.927 309 A HA -0.068 3.651 4.320 -1.002 0.000 0.220 309 A C 2.187 179.797 177.584 0.042 0.000 1.185 309 A CA 1.441 53.457 52.037 -0.035 0.000 0.639 309 A CB -0.893 18.136 19.000 0.048 0.000 0.820 309 A HN 0.529 nan 8.150 nan 0.000 0.451 310 L N -1.727 119.503 121.223 0.012 0.000 2.599 310 L HA 0.010 3.749 4.340 -1.002 0.000 0.230 310 L C 2.615 179.494 176.870 0.014 0.000 1.141 310 L CA 0.247 55.111 54.840 0.040 0.000 0.877 310 L CB -0.260 41.814 42.059 0.024 0.000 1.009 310 L HN 0.382 nan 8.230 nan 0.000 0.447 311 R N -0.171 120.314 120.500 -0.025 0.000 2.064 311 R HA 0.032 3.771 4.340 -1.002 0.000 0.221 311 R C 2.214 178.516 176.300 0.004 0.000 1.136 311 R CA 0.816 56.903 56.100 -0.022 0.000 0.980 311 R CB -0.089 30.176 30.300 -0.057 0.000 0.876 311 R HN 0.237 nan 8.270 nan 0.000 0.437 312 L N -0.389 120.821 121.223 -0.022 0.000 2.046 312 L HA -0.096 3.642 4.340 -1.002 0.000 0.208 312 L C 1.329 178.213 176.870 0.023 0.000 1.077 312 L CA 0.570 55.388 54.840 -0.036 0.000 0.747 312 L CB -0.098 41.844 42.059 -0.195 0.000 0.896 312 L HN 0.244 nan 8.230 nan 0.000 0.432 313 C N 0.773 120.100 119.300 0.044 0.000 3.003 313 C HA 0.382 4.240 4.460 -1.002 0.000 0.241 313 C C -1.396 173.659 174.990 0.108 0.000 1.224 313 C CA -1.496 57.574 59.018 0.087 0.000 1.560 313 C CB -0.254 27.528 27.740 0.070 0.000 1.768 313 C HN 0.074 nan 8.230 nan 0.000 0.440 314 P HA -0.068 nan 4.420 nan 0.000 0.229 314 P C 0.856 178.208 177.300 0.087 0.000 1.147 314 P CA 1.548 64.691 63.100 0.071 0.000 0.766 314 P CB 0.111 31.843 31.700 0.055 0.000 0.775 315 T N -3.707 110.914 114.554 0.112 0.000 3.200 315 T HA 0.046 3.795 4.350 -1.002 0.000 0.284 315 T C 0.096 174.906 174.700 0.183 0.000 1.009 315 T CA -0.304 61.871 62.100 0.125 0.000 0.907 315 T CB -0.707 68.222 68.868 0.103 0.000 1.120 315 T HN 0.241 nan 8.240 nan 0.000 0.534 316 H N 1.693 120.812 119.070 0.080 0.000 3.205 316 H HA 0.451 4.406 4.556 -1.002 0.000 0.262 316 H C 1.591 176.991 175.328 0.120 0.000 1.333 316 H CA -0.490 55.616 56.048 0.097 0.000 1.499 316 H CB 0.340 30.156 29.762 0.091 0.000 1.609 316 H HN 0.324 nan 8.280 nan 0.000 0.498 317 A N 3.852 126.893 122.820 0.369 0.000 1.903 317 A HA -0.287 3.431 4.320 -1.002 0.000 0.219 317 A C 1.957 179.710 177.584 0.281 0.000 1.191 317 A CA 2.169 54.403 52.037 0.329 0.000 0.638 317 A CB -0.316 18.998 19.000 0.523 0.000 0.823 317 A HN 0.758 nan 8.150 nan 0.000 0.451 318 D N -0.609 120.003 120.400 0.353 0.000 2.123 318 D HA -0.071 3.968 4.640 -1.002 0.000 0.196 318 D C 2.248 178.532 176.300 -0.026 0.000 0.992 318 D CA 1.511 55.644 54.000 0.222 0.000 0.833 318 D CB -0.236 40.686 40.800 0.203 0.000 0.954 318 D HN 0.376 nan 8.370 nan 0.000 0.455 319 S N -0.312 115.221 115.700 -0.278 0.000 2.399 319 S HA -0.052 3.816 4.470 -1.002 0.000 0.231 319 S C 1.952 176.479 174.600 -0.120 0.000 1.022 319 S CA 0.434 58.568 58.200 -0.111 0.000 0.983 319 S CB -0.105 62.992 63.200 -0.171 0.000 0.803 319 S HN 0.231 nan 8.310 nan 0.000 0.480 320 L N 1.782 122.957 121.223 -0.080 0.000 1.961 320 L HA -0.151 3.588 4.340 -1.002 0.000 0.210 320 L C 2.612 179.378 176.870 -0.173 0.000 1.072 320 L CA 1.409 56.185 54.840 -0.107 0.000 0.749 320 L CB -0.876 41.154 42.059 -0.048 0.000 0.889 320 L HN 0.394 nan 8.230 nan 0.000 0.432 321 N N 0.539 119.151 118.700 -0.146 0.000 2.137 321 N HA -0.222 3.916 4.740 -1.002 0.000 0.190 321 N C 1.455 176.923 175.510 -0.071 0.000 1.017 321 N CA 1.791 54.779 53.050 -0.104 0.000 0.859 321 N CB -0.093 38.221 38.487 -0.289 0.000 1.002 321 N HN 0.329 nan 8.380 nan 0.000 0.428 322 N N 0.617 119.210 118.700 -0.178 0.000 2.354 322 N HA -0.071 4.068 4.740 -1.002 0.000 0.179 322 N C 1.468 176.597 175.510 -0.635 0.000 1.021 322 N CA 0.241 53.105 53.050 -0.311 0.000 0.887 322 N CB -0.282 38.048 38.487 -0.262 0.000 0.974 322 N HN 0.258 nan 8.380 nan 0.000 0.437 323 L N 0.230 121.028 121.223 -0.708 0.000 2.341 323 L HA 0.270 4.009 4.340 -1.002 0.000 0.214 323 L C 1.829 178.456 176.870 -0.403 0.000 1.115 323 L CA 0.707 55.163 54.840 -0.639 0.000 0.820 323 L CB -0.553 41.224 42.059 -0.470 0.000 0.944 323 L HN 0.063 nan 8.230 nan 0.000 0.452 324 A N -0.288 122.286 122.820 -0.410 0.000 1.898 324 A HA -0.204 3.515 4.320 -1.002 0.000 0.216 324 A C 2.049 179.383 177.584 -0.416 0.000 1.181 324 A CA 1.828 53.519 52.037 -0.577 0.000 0.620 324 A CB -0.832 17.483 19.000 -1.141 0.000 0.819 324 A HN 0.639 nan 8.150 nan 0.000 0.442 325 N N -0.112 118.473 118.700 -0.193 0.000 2.018 325 N HA -0.242 3.897 4.740 -1.002 0.000 0.196 325 N C 2.019 177.475 175.510 -0.089 0.000 1.043 325 N CA 2.062 55.093 53.050 -0.032 0.000 0.856 325 N CB -0.641 37.856 38.487 0.017 0.000 1.042 325 N HN 0.468 nan 8.380 nan 0.000 0.423 326 I N 1.341 121.826 120.570 -0.141 0.000 2.315 326 I HA -0.222 3.347 4.170 -1.002 0.000 0.251 326 I C 2.591 178.645 176.117 -0.106 0.000 1.125 326 I CA 2.591 63.826 61.300 -0.107 0.000 1.392 326 I CB -2.094 35.830 38.000 -0.126 0.000 1.065 326 I HN 0.426 nan 8.210 nan 0.000 0.424 327 K N 0.104 120.410 120.400 -0.156 0.000 2.167 327 K HA 0.004 3.722 4.320 -1.002 0.000 0.203 327 K C 2.372 178.902 176.600 -0.117 0.000 1.052 327 K CA 1.059 57.259 56.287 -0.144 0.000 0.956 327 K CB -0.781 31.601 32.500 -0.197 0.000 0.735 327 K HN 0.773 nan 8.250 nan 0.000 0.451 328 R N 0.837 121.268 120.500 -0.115 0.000 2.115 328 R HA -0.086 3.652 4.340 -1.002 0.000 0.230 328 R C 1.044 177.327 176.300 -0.029 0.000 1.111 328 R CA 1.548 57.612 56.100 -0.059 0.000 0.976 328 R CB -0.018 30.282 30.300 -0.001 0.000 0.870 328 R HN 0.671 nan 8.270 nan 0.000 0.445 329 E N -0.059 120.124 120.200 -0.029 0.000 2.403 329 E HA -0.048 3.701 4.350 -1.002 0.000 0.187 329 E C 0.319 176.906 176.600 -0.021 0.000 1.073 329 E CA 0.131 56.522 56.400 -0.014 0.000 0.888 329 E CB 0.463 30.159 29.700 -0.007 0.000 1.035 329 E HN 0.440 nan 8.360 nan 0.000 0.471 330 Q N -0.738 119.042 119.800 -0.032 0.000 2.086 330 Q HA 0.196 3.935 4.340 -1.002 0.000 0.220 330 Q C 0.905 176.886 176.000 -0.032 0.000 0.792 330 Q CA 0.191 55.975 55.803 -0.031 0.000 1.062 330 Q CB 1.618 30.332 28.738 -0.041 0.000 1.198 330 Q HN 0.356 nan 8.270 nan 0.000 0.466 331 G N 1.906 110.689 108.800 -0.029 0.000 2.396 331 G HA2 -0.300 3.059 3.960 -1.002 0.000 0.242 331 G HA3 -0.300 3.059 3.960 -1.002 0.000 0.242 331 G C 0.412 175.289 174.900 -0.039 0.000 1.069 331 G CA 0.033 45.117 45.100 -0.027 0.000 0.633 331 G HN 0.381 nan 8.290 nan 0.000 0.517 332 N N 1.586 120.255 118.700 -0.052 0.000 2.576 332 N HA 0.084 4.222 4.740 -1.002 0.000 0.307 332 N C 1.629 177.086 175.510 -0.087 0.000 1.213 332 N CA 0.817 53.825 53.050 -0.069 0.000 1.156 332 N CB -0.137 38.300 38.487 -0.084 0.000 1.463 332 N HN 0.563 nan 8.380 nan 0.000 0.504 333 I N 1.570 122.101 120.570 -0.066 0.000 2.235 333 I HA -0.236 3.333 4.170 -1.002 0.000 0.241 333 I C 2.638 178.707 176.117 -0.080 0.000 1.085 333 I CA 1.180 62.441 61.300 -0.065 0.000 1.378 333 I CB -0.415 37.565 38.000 -0.033 0.000 1.076 333 I HN 0.403 nan 8.210 nan 0.000 0.415 334 E N 1.319 121.480 120.200 -0.064 0.000 2.086 334 E HA -0.383 3.366 4.350 -1.002 0.000 0.205 334 E C 2.106 178.651 176.600 -0.092 0.000 1.027 334 E CA 2.595 58.957 56.400 -0.064 0.000 0.830 334 E CB -1.534 28.136 29.700 -0.051 0.000 0.751 334 E HN 0.669 nan 8.360 nan 0.000 0.456 335 E N 0.112 120.248 120.200 -0.107 0.000 2.031 335 E HA 0.154 3.903 4.350 -1.002 0.000 0.193 335 E C 2.630 179.102 176.600 -0.213 0.000 0.994 335 E CA 2.274 58.593 56.400 -0.136 0.000 0.800 335 E CB -1.136 28.489 29.700 -0.125 0.000 0.752 335 E HN 1.184 nan 8.360 nan 0.000 0.447 336 A N 0.279 122.942 122.820 -0.261 0.000 2.042 336 A HA -0.038 3.681 4.320 -1.002 0.000 0.222 336 A C 2.638 179.885 177.584 -0.561 0.000 1.167 336 A CA 2.004 53.753 52.037 -0.480 0.000 0.649 336 A CB -0.514 18.251 19.000 -0.391 0.000 0.809 336 A HN 0.522 nan 8.150 nan 0.000 0.457 337 V N -0.978 118.790 119.914 -0.245 0.000 2.649 337 V HA -0.098 3.421 4.120 -1.002 0.000 0.248 337 V C 2.469 178.496 176.094 -0.112 0.000 1.054 337 V CA 1.616 63.852 62.300 -0.106 0.000 1.073 337 V CB -0.693 31.099 31.823 -0.052 0.000 0.699 337 V HN 0.581 nan 8.190 nan 0.000 0.463 338 R N -0.239 120.180 120.500 -0.134 0.000 2.081 338 R HA -0.132 3.607 4.340 -1.002 0.000 0.235 338 R C 2.213 178.442 176.300 -0.118 0.000 1.131 338 R CA 1.467 57.505 56.100 -0.104 0.000 0.960 338 R CB -0.212 30.030 30.300 -0.095 0.000 0.856 338 R HN 0.324 nan 8.270 nan 0.000 0.436 339 L N -0.483 120.624 121.223 -0.192 0.000 2.027 339 L HA -0.160 3.579 4.340 -1.002 0.000 0.206 339 L C 2.047 178.831 176.870 -0.144 0.000 1.074 339 L CA 1.674 56.393 54.840 -0.201 0.000 0.745 339 L CB -0.932 40.944 42.059 -0.305 0.000 0.898 339 L HN 0.243 nan 8.230 nan 0.000 0.433 340 Y N -0.815 119.374 120.300 -0.185 0.000 2.274 340 Y HA -0.272 3.677 4.550 -1.002 0.000 0.290 340 Y C 2.703 178.461 175.900 -0.236 0.000 1.145 340 Y CA 0.522 58.477 58.100 -0.242 0.000 1.203 340 Y CB -0.067 38.239 38.460 -0.257 0.000 0.984 340 Y HN 0.108 nan 8.280 nan 0.000 0.533 341 R N 0.203 120.686 120.500 -0.028 0.000 2.153 341 R HA -0.086 3.653 4.340 -1.002 0.000 0.218 341 R C 2.614 178.891 176.300 -0.038 0.000 1.072 341 R CA 1.259 57.324 56.100 -0.058 0.000 0.990 341 R CB -0.138 30.131 30.300 -0.051 0.000 0.889 341 R HN 0.178 nan 8.270 nan 0.000 0.452 342 K N 0.213 120.593 120.400 -0.034 0.000 2.116 342 K HA 0.124 3.842 4.320 -1.002 0.000 0.203 342 K C 1.924 178.533 176.600 0.016 0.000 1.052 342 K CA 1.224 57.505 56.287 -0.009 0.000 0.952 342 K CB -0.663 31.826 32.500 -0.020 0.000 0.729 342 K HN 0.305 nan 8.250 nan 0.000 0.446 343 A N 0.466 123.277 122.820 -0.015 0.000 2.066 343 A HA 0.192 3.911 4.320 -1.002 0.000 0.218 343 A C 2.176 179.798 177.584 0.064 0.000 1.157 343 A CA 1.070 53.107 52.037 0.000 0.000 0.670 343 A CB -0.169 18.730 19.000 -0.168 0.000 0.804 343 A HN 0.398 nan 8.150 nan 0.000 0.453 344 L N -1.068 120.155 121.223 -0.001 0.000 2.558 344 L HA 0.030 3.769 4.340 -1.002 0.000 0.225 344 L C 2.312 179.225 176.870 0.073 0.000 1.128 344 L CA 0.904 55.758 54.840 0.023 0.000 0.868 344 L CB -0.088 41.892 42.059 -0.132 0.000 1.006 344 L HN 0.611 nan 8.230 nan 0.000 0.454 345 E N 0.144 120.387 120.200 0.072 0.000 2.166 345 E HA -0.091 3.658 4.350 -1.002 0.000 0.192 345 E C 1.991 178.664 176.600 0.122 0.000 0.967 345 E CA 0.533 56.979 56.400 0.076 0.000 0.840 345 E CB 0.457 30.188 29.700 0.051 0.000 0.795 345 E HN 0.198 nan 8.360 nan 0.000 0.470 346 V N 0.656 120.668 119.914 0.164 0.000 3.041 346 V HA -0.023 3.496 4.120 -1.002 0.000 0.260 346 V C 0.103 176.413 176.094 0.360 0.000 1.105 346 V CA 0.947 63.377 62.300 0.216 0.000 1.125 346 V CB -0.146 31.799 31.823 0.204 0.000 0.730 346 V HN 0.305 nan 8.190 nan 0.000 0.479 347 F N -0.044 120.011 119.950 0.175 0.000 3.397 347 F HA 0.429 4.354 4.527 -1.002 0.000 0.406 347 F C -2.605 173.340 175.800 0.242 0.000 1.166 347 F CA -2.047 56.081 58.000 0.214 0.000 1.322 347 F CB 1.120 40.301 39.000 0.303 0.000 2.322 347 F HN 0.003 nan 8.300 nan 0.000 0.709 348 P HA -0.053 nan 4.420 nan 0.000 0.226 348 P C 0.907 178.063 177.300 -0.240 0.000 1.146 348 P CA 1.885 64.939 63.100 -0.076 0.000 0.773 348 P CB 0.158 31.835 31.700 -0.039 0.000 0.772 349 E N -1.126 118.572 120.200 -0.836 0.000 2.437 349 E HA 0.104 3.853 4.350 -1.002 0.000 0.195 349 E C -0.090 176.179 176.600 -0.552 0.000 1.029 349 E CA -0.668 55.272 56.400 -0.767 0.000 0.948 349 E CB -1.525 27.708 29.700 -0.778 0.000 1.082 349 E HN 0.255 nan 8.360 nan 0.000 0.456 350 F N 1.201 120.975 119.950 -0.293 0.000 2.566 350 F HA 0.459 4.385 4.527 -1.002 0.000 0.349 350 F C 1.780 177.730 175.800 0.250 0.000 1.245 350 F CA -0.173 58.023 58.000 0.326 0.000 1.169 350 F CB 0.400 39.678 39.000 0.464 0.000 1.470 350 F HN 0.307 nan 8.300 nan 0.000 0.634 351 A N 4.467 127.517 122.820 0.383 0.000 1.859 351 A HA -0.272 3.447 4.320 -1.002 0.000 0.218 351 A C 2.444 180.189 177.584 0.268 0.000 1.209 351 A CA 2.241 54.408 52.037 0.217 0.000 0.639 351 A CB -1.304 17.815 19.000 0.198 0.000 0.835 351 A HN 0.810 nan 8.150 nan 0.000 0.450 352 A N -0.393 122.749 122.820 0.536 0.000 1.862 352 A HA -0.029 3.689 4.320 -1.002 0.000 0.217 352 A C 2.624 180.305 177.584 0.161 0.000 1.251 352 A CA 3.428 55.752 52.037 0.478 0.000 0.673 352 A CB -1.584 17.843 19.000 0.711 0.000 0.843 352 A HN 1.615 nan 8.150 nan 0.000 0.458 353 A N -1.832 120.988 122.820 -0.000 0.000 1.985 353 A HA -0.351 3.368 4.320 -1.002 0.000 0.223 353 A C 2.058 179.408 177.584 -0.390 0.000 1.189 353 A CA 2.293 54.075 52.037 -0.425 0.000 0.658 353 A CB -1.241 17.341 19.000 -0.698 0.000 0.820 353 A HN 0.769 nan 8.150 nan 0.000 0.464 354 H N -0.180 118.789 119.070 -0.169 0.000 2.387 354 H HA -0.101 3.853 4.556 -1.002 0.000 0.299 354 H C 2.696 177.831 175.328 -0.320 0.000 1.090 354 H CA 2.024 57.956 56.048 -0.192 0.000 1.332 354 H CB -0.002 29.719 29.762 -0.069 0.000 1.386 354 H HN 0.752 nan 8.280 nan 0.000 0.516 355 S N -0.137 115.452 115.700 -0.185 0.000 2.404 355 S HA -0.051 3.818 4.470 -1.002 0.000 0.223 355 S C 1.791 176.233 174.600 -0.264 0.000 1.040 355 S CA 0.294 58.376 58.200 -0.197 0.000 0.957 355 S CB -0.186 63.017 63.200 0.005 0.000 0.826 355 S HN 0.395 nan 8.310 nan 0.000 0.491 356 N N 1.478 119.974 118.700 -0.341 0.000 2.060 356 N HA -0.156 3.983 4.740 -1.002 0.000 0.195 356 N C 1.743 176.778 175.510 -0.792 0.000 1.028 356 N CA 1.741 54.454 53.050 -0.561 0.000 0.861 356 N CB -0.338 37.601 38.487 -0.914 0.000 1.029 356 N HN 0.344 nan 8.380 nan 0.000 0.428 357 L N 1.244 121.902 121.223 -0.942 0.000 2.044 357 L HA 0.042 3.781 4.340 -1.002 0.000 0.205 357 L C 2.222 178.815 176.870 -0.462 0.000 1.075 357 L CA 1.408 55.860 54.840 -0.647 0.000 0.747 357 L CB -0.676 40.978 42.059 -0.675 0.000 0.903 357 L HN 0.031 nan 8.230 nan 0.000 0.435 358 A N -1.408 121.061 122.820 -0.584 0.000 2.194 358 A HA -0.177 3.542 4.320 -1.002 0.000 0.220 358 A C 2.305 179.640 177.584 -0.414 0.000 1.162 358 A CA 1.928 53.560 52.037 -0.675 0.000 0.674 358 A CB -0.726 17.430 19.000 -1.407 0.000 0.789 358 A HN 0.582 nan 8.150 nan 0.000 0.470 359 S N -1.096 114.492 115.700 -0.187 0.000 2.387 359 S HA -0.030 3.839 4.470 -1.002 0.000 0.221 359 S C 1.800 176.411 174.600 0.019 0.000 1.041 359 S CA 0.933 59.161 58.200 0.048 0.000 0.959 359 S CB -0.221 63.025 63.200 0.077 0.000 0.843 359 S HN 0.332 nan 8.310 nan 0.000 0.488 360 V N 2.626 122.532 119.914 -0.012 0.000 2.594 360 V HA -0.117 3.401 4.120 -1.002 0.000 0.253 360 V C 2.019 178.114 176.094 0.001 0.000 1.069 360 V CA 1.361 63.675 62.300 0.024 0.000 1.082 360 V CB -0.716 31.152 31.823 0.075 0.000 0.680 360 V HN 0.404 nan 8.190 nan 0.000 0.469 361 L N -0.576 120.625 121.223 -0.036 0.000 2.095 361 L HA -0.148 3.591 4.340 -1.002 0.000 0.204 361 L C 2.595 179.472 176.870 0.012 0.000 1.080 361 L CA 1.617 56.444 54.840 -0.022 0.000 0.759 361 L CB -0.636 41.395 42.059 -0.045 0.000 0.914 361 L HN 0.351 nan 8.230 nan 0.000 0.439 362 Q N 0.447 120.267 119.800 0.034 0.000 2.170 362 Q HA -0.265 3.474 4.340 -1.002 0.000 0.203 362 Q C 2.159 178.194 176.000 0.058 0.000 0.976 362 Q CA 2.166 58.017 55.803 0.080 0.000 0.858 362 Q CB 0.058 28.898 28.738 0.169 0.000 0.907 362 Q HN 0.606 nan 8.270 nan 0.000 0.433 363 Q N 0.334 120.163 119.800 0.047 0.000 2.435 363 Q HA -0.077 3.661 4.340 -1.002 0.000 0.207 363 Q C 1.228 177.244 176.000 0.025 0.000 0.956 363 Q CA 1.299 57.124 55.803 0.037 0.000 0.917 363 Q CB -0.187 28.573 28.738 0.037 0.000 0.997 363 Q HN 0.662 nan 8.270 nan 0.000 0.497 364 Q N -1.531 118.281 119.800 0.021 0.000 2.247 364 Q HA 0.381 4.119 4.340 -1.002 0.000 0.211 364 Q C 0.949 176.958 176.000 0.015 0.000 0.861 364 Q CA 0.058 55.870 55.803 0.014 0.000 0.949 364 Q CB 0.896 29.639 28.738 0.007 0.000 1.115 364 Q HN 0.743 nan 8.270 nan 0.000 0.507 365 G N 2.041 110.854 108.800 0.021 0.000 2.143 365 G HA2 -0.299 3.060 3.960 -1.002 0.000 0.249 365 G HA3 -0.299 3.060 3.960 -1.002 0.000 0.249 365 G C 0.207 175.119 174.900 0.021 0.000 0.981 365 G CA -0.007 45.105 45.100 0.021 0.000 0.665 365 G HN 0.239 nan 8.290 nan 0.000 0.528 366 K N 0.852 121.264 120.400 0.020 0.000 3.001 366 K HA 0.447 4.165 4.320 -1.002 0.000 0.257 366 K C 2.009 178.626 176.600 0.027 0.000 1.290 366 K CA -0.470 55.828 56.287 0.018 0.000 1.252 366 K CB -0.104 32.403 32.500 0.013 0.000 1.656 366 K HN 0.391 nan 8.250 nan 0.000 0.351 367 L N 0.144 121.387 121.223 0.034 0.000 1.990 367 L HA -0.304 3.434 4.340 -1.002 0.000 0.213 367 L C 2.657 179.552 176.870 0.042 0.000 1.072 367 L CA 1.600 56.469 54.840 0.048 0.000 0.755 367 L CB -0.546 41.539 42.059 0.043 0.000 0.889 367 L HN 0.541 nan 8.230 nan 0.000 0.432 368 Q N 0.269 120.084 119.800 0.024 0.000 2.030 368 Q HA -0.289 3.450 4.340 -1.002 0.000 0.204 368 Q C 2.135 178.135 176.000 0.001 0.000 0.986 368 Q CA 2.017 57.826 55.803 0.011 0.000 0.843 368 Q CB -0.071 28.668 28.738 0.001 0.000 0.904 368 Q HN 0.464 nan 8.270 nan 0.000 0.420 369 E N -1.090 119.114 120.200 0.007 0.000 2.472 369 E HA -0.129 3.619 4.350 -1.002 0.000 0.200 369 E C 1.206 177.839 176.600 0.055 0.000 1.046 369 E CA 0.574 56.981 56.400 0.012 0.000 0.871 369 E CB 0.115 29.838 29.700 0.038 0.000 0.806 369 E HN 0.404 nan 8.360 nan 0.000 0.533 370 A N 0.097 122.936 122.820 0.031 0.000 1.997 370 A HA 0.085 3.803 4.320 -1.002 0.000 0.212 370 A C 1.961 179.541 177.584 -0.007 0.000 1.178 370 A CA -0.027 52.000 52.037 -0.017 0.000 0.698 370 A CB -0.109 18.914 19.000 0.039 0.000 0.842 370 A HN 0.231 nan 8.150 nan 0.000 0.458 371 L N -1.045 120.221 121.223 0.071 0.000 2.017 371 L HA -0.185 3.554 4.340 -1.002 0.000 0.208 371 L C 2.751 179.625 176.870 0.007 0.000 1.073 371 L CA 1.807 56.708 54.840 0.101 0.000 0.745 371 L CB -0.527 41.562 42.059 0.049 0.000 0.894 371 L HN 0.514 nan 8.230 nan 0.000 0.432 372 M N -0.713 118.837 119.600 -0.083 0.000 2.089 372 M HA -0.291 3.588 4.480 -1.002 0.000 0.257 372 M C 2.377 178.530 176.300 -0.246 0.000 1.071 372 M CA 1.875 57.057 55.300 -0.197 0.000 1.096 372 M CB -0.253 32.164 32.600 -0.305 0.000 1.330 372 M HN 0.297 nan 8.290 nan 0.000 0.403 373 H N -1.890 117.130 119.070 -0.083 0.000 2.436 373 H HA -0.064 3.891 4.556 -1.002 0.000 0.294 373 H C 1.826 177.089 175.328 -0.109 0.000 1.048 373 H CA 1.566 57.590 56.048 -0.041 0.000 1.353 373 H CB -0.441 29.202 29.762 -0.200 0.000 1.414 373 H HN 0.576 nan 8.280 nan 0.000 0.536 374 Y N 1.482 121.798 120.300 0.026 0.000 2.242 374 Y HA -0.148 3.801 4.550 -1.002 0.000 0.291 374 Y C 2.603 178.407 175.900 -0.159 0.000 1.137 374 Y CA 0.700 58.746 58.100 -0.090 0.000 1.181 374 Y CB 0.220 38.623 38.460 -0.095 0.000 0.989 374 Y HN 0.048 nan 8.280 nan 0.000 0.527 375 K N -0.037 120.368 120.400 0.009 0.000 2.025 375 K HA -0.220 3.499 4.320 -1.002 0.000 0.207 375 K C 1.872 178.404 176.600 -0.113 0.000 1.049 375 K CA 1.629 57.873 56.287 -0.072 0.000 0.933 375 K CB -0.124 32.336 32.500 -0.068 0.000 0.714 375 K HN 0.067 nan 8.250 nan 0.000 0.438 376 E N 0.574 120.686 120.200 -0.146 0.000 2.338 376 E HA -0.073 3.675 4.350 -1.002 0.000 0.197 376 E C 1.308 177.690 176.600 -0.363 0.000 1.007 376 E CA 0.923 57.157 56.400 -0.278 0.000 0.849 376 E CB 0.103 29.574 29.700 -0.381 0.000 0.774 376 E HN 0.312 nan 8.360 nan 0.000 0.506 377 A N -0.474 122.201 122.820 -0.240 0.000 2.169 377 A HA 0.195 3.914 4.320 -1.002 0.000 0.210 377 A C 1.971 179.439 177.584 -0.193 0.000 1.168 377 A CA 0.084 51.980 52.037 -0.235 0.000 0.813 377 A CB -0.052 18.807 19.000 -0.235 0.000 0.861 377 A HN 0.286 nan 8.150 nan 0.000 0.481 378 I N -1.272 119.218 120.570 -0.134 0.000 2.585 378 I HA -0.033 3.536 4.170 -1.002 0.000 0.254 378 I C 2.480 178.615 176.117 0.030 0.000 1.129 378 I CA 0.508 61.789 61.300 -0.032 0.000 1.455 378 I CB -0.109 37.783 38.000 -0.180 0.000 1.111 378 I HN 0.282 nan 8.210 nan 0.000 0.433 379 R N 1.278 121.756 120.500 -0.036 0.000 2.280 379 R HA -0.035 3.703 4.340 -1.002 0.000 0.207 379 R C 1.804 178.095 176.300 -0.015 0.000 1.043 379 R CA 0.982 57.070 56.100 -0.020 0.000 1.006 379 R CB 0.079 30.344 30.300 -0.058 0.000 0.885 379 R HN 0.376 nan 8.270 nan 0.000 0.467 380 I N -0.060 120.492 120.570 -0.031 0.000 3.783 380 I HA -0.034 3.534 4.170 -1.002 0.000 0.310 380 I C 0.063 176.224 176.117 0.073 0.000 1.274 380 I CA 0.347 61.641 61.300 -0.010 0.000 1.294 380 I CB 0.578 38.539 38.000 -0.064 0.000 1.051 380 I HN 0.067 nan 8.210 nan 0.000 0.435 381 S N -1.118 114.656 115.700 0.122 0.000 2.835 381 S HA 0.252 4.121 4.470 -1.002 0.000 0.140 381 S C -2.172 172.581 174.600 0.255 0.000 1.131 381 S CA -0.769 57.553 58.200 0.203 0.000 1.110 381 S CB 0.123 63.510 63.200 0.312 0.000 1.683 381 S HN -0.163 nan 8.310 nan 0.000 0.473 382 P HA -0.152 nan 4.420 nan 0.000 0.223 382 P C 1.236 178.656 177.300 0.199 0.000 1.138 382 P CA 1.819 65.059 63.100 0.234 0.000 0.787 382 P CB -0.365 31.420 31.700 0.142 0.000 0.752 383 T N -6.730 107.936 114.554 0.187 0.000 3.069 383 T HA 0.134 3.883 4.350 -1.002 0.000 0.252 383 T C 0.331 175.122 174.700 0.152 0.000 1.053 383 T CA -0.412 61.749 62.100 0.101 0.000 0.964 383 T CB -0.761 68.143 68.868 0.061 0.000 1.005 383 T HN -0.071 nan 8.240 nan 0.000 0.532 384 F N 2.755 122.800 119.950 0.159 0.000 2.516 384 F HA 0.460 4.385 4.527 -1.002 0.000 0.351 384 F C 1.631 177.576 175.800 0.241 0.000 1.208 384 F CA -0.700 57.414 58.000 0.189 0.000 1.073 384 F CB 0.185 39.313 39.000 0.212 0.000 1.203 384 F HN 0.233 nan 8.300 nan 0.000 0.602 385 A N 3.712 126.632 122.820 0.166 0.000 1.873 385 A HA -0.152 3.567 4.320 -1.002 0.000 0.215 385 A C 2.133 179.873 177.584 0.260 0.000 1.186 385 A CA 1.697 53.827 52.037 0.155 0.000 0.616 385 A CB -0.416 18.596 19.000 0.020 0.000 0.823 385 A HN 0.700 nan 8.150 nan 0.000 0.442 386 D N 0.532 121.074 120.400 0.237 0.000 2.092 386 D HA -0.153 3.886 4.640 -1.002 0.000 0.193 386 D C 2.129 178.627 176.300 0.330 0.000 0.994 386 D CA 1.739 55.904 54.000 0.275 0.000 0.828 386 D CB -0.508 40.461 40.800 0.280 0.000 0.963 386 D HN 0.441 nan 8.370 nan 0.000 0.450 387 A N -0.142 123.028 122.820 0.583 0.000 2.125 387 A HA -0.172 3.547 4.320 -1.002 0.000 0.219 387 A C 1.859 179.403 177.584 -0.066 0.000 1.156 387 A CA 0.906 53.029 52.037 0.142 0.000 0.671 387 A CB -0.708 18.242 19.000 -0.085 0.000 0.794 387 A HN 0.235 nan 8.150 nan 0.000 0.459 388 Y N -0.195 120.140 120.300 0.059 0.000 2.365 388 Y HA -0.066 3.882 4.550 -1.002 0.000 0.293 388 Y C 2.900 178.763 175.900 -0.061 0.000 1.119 388 Y CA 1.480 59.578 58.100 -0.003 0.000 1.203 388 Y CB 0.019 38.504 38.460 0.042 0.000 1.026 388 Y HN 0.306 nan 8.280 nan 0.000 0.549 389 S N -0.009 115.747 115.700 0.093 0.000 2.355 389 S HA -0.173 3.696 4.470 -1.002 0.000 0.222 389 S C 1.674 176.213 174.600 -0.101 0.000 1.031 389 S CA 1.526 59.736 58.200 0.016 0.000 0.993 389 S CB -0.508 62.713 63.200 0.036 0.000 0.859 389 S HN 0.555 nan 8.310 nan 0.000 0.453 390 N N 1.110 119.676 118.700 -0.223 0.000 2.084 390 N HA -0.055 4.084 4.740 -1.002 0.000 0.190 390 N C 1.881 177.051 175.510 -0.567 0.000 1.030 390 N CA 1.185 53.983 53.050 -0.420 0.000 0.849 390 N CB -0.213 37.889 38.487 -0.643 0.000 1.012 390 N HN 0.260 nan 8.380 nan 0.000 0.423 391 M N 0.979 120.130 119.600 -0.749 0.000 2.279 391 M HA -0.091 3.788 4.480 -1.002 0.000 0.264 391 M C 1.956 178.140 176.300 -0.193 0.000 1.062 391 M CA 1.217 56.248 55.300 -0.449 0.000 1.099 391 M CB -0.164 32.236 32.600 -0.334 0.000 1.394 391 M HN 0.247 nan 8.290 nan 0.000 0.426 392 G N 0.302 109.008 108.800 -0.157 0.000 2.402 392 G HA2 -0.223 3.135 3.960 -1.002 0.000 0.216 392 G HA3 -0.223 3.135 3.960 -1.002 0.000 0.216 392 G C 1.182 176.052 174.900 -0.050 0.000 1.162 392 G CA 0.776 45.837 45.100 -0.063 0.000 0.777 392 G HN 0.427 nan 8.290 nan 0.000 0.539 393 N N 0.722 119.382 118.700 -0.067 0.000 2.058 393 N HA -0.093 4.046 4.740 -1.002 0.000 0.191 393 N C 2.384 177.885 175.510 -0.016 0.000 1.037 393 N CA 1.714 54.743 53.050 -0.034 0.000 0.848 393 N CB -1.130 37.336 38.487 -0.034 0.000 1.021 393 N HN 0.185 nan 8.380 nan 0.000 0.422 394 T N 1.878 116.422 114.554 -0.016 0.000 2.624 394 T HA -0.173 3.576 4.350 -1.002 0.000 0.268 394 T C 2.427 177.140 174.700 0.022 0.000 1.041 394 T CA 2.116 64.234 62.100 0.031 0.000 1.159 394 T CB -0.986 67.937 68.868 0.092 0.000 0.863 394 T HN 0.351 nan 8.240 nan 0.000 0.434 395 L N 1.228 122.455 121.223 0.007 0.000 2.127 395 L HA 0.050 3.788 4.340 -1.002 0.000 0.211 395 L C 2.860 179.734 176.870 0.006 0.000 1.089 395 L CA 2.802 57.646 54.840 0.007 0.000 0.757 395 L CB -2.282 39.775 42.059 -0.003 0.000 0.899 395 L HN 0.633 nan 8.230 nan 0.000 0.434 396 K N -0.124 120.278 120.400 0.003 0.000 2.007 396 K HA -0.130 3.589 4.320 -1.002 0.000 0.206 396 K C 2.131 178.737 176.600 0.009 0.000 1.047 396 K CA 1.411 57.701 56.287 0.005 0.000 0.937 396 K CB -0.791 31.710 32.500 0.003 0.000 0.718 396 K HN 0.708 nan 8.250 nan 0.000 0.438 397 E N 0.348 120.555 120.200 0.012 0.000 2.331 397 E HA -0.082 3.667 4.350 -1.002 0.000 0.199 397 E C 1.671 178.280 176.600 0.015 0.000 1.008 397 E CA 1.206 57.615 56.400 0.015 0.000 0.843 397 E CB -0.373 29.339 29.700 0.020 0.000 0.761 397 E HN 0.649 nan 8.360 nan 0.000 0.507 398 M N -0.453 119.156 119.600 0.015 0.000 2.495 398 M HA 0.100 3.978 4.480 -1.002 0.000 0.237 398 M C 0.589 176.895 176.300 0.010 0.000 1.131 398 M CA 0.504 55.812 55.300 0.014 0.000 1.032 398 M CB 0.386 32.996 32.600 0.015 0.000 1.513 398 M HN 0.021 nan 8.290 nan 0.000 0.488 399 Q N 0.784 120.589 119.800 0.009 0.000 2.110 399 Q HA 0.088 3.827 4.340 -1.002 0.000 0.232 399 Q C -0.601 175.403 176.000 0.007 0.000 0.810 399 Q CA -0.333 55.475 55.803 0.007 0.000 1.083 399 Q CB 0.858 29.600 28.738 0.007 0.000 1.193 399 Q HN 0.411 nan 8.270 nan 0.000 0.471 400 D N 0.000 120.404 120.400 0.007 0.000 6.856 400 D HA 0.000 4.039 4.640 -1.002 0.000 0.175 400 D CA 0.000 54.004 54.000 0.007 0.000 0.868 400 D CB 0.000 40.804 40.800 0.007 0.000 0.688 400 D HN 0.000 nan 8.370 nan 0.000 0.683