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 2drr_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPE TKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTEGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSYHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSNSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.671 176.600 0.118 0.000 1.382 6 E CA 0.000 56.425 56.400 0.042 0.000 0.976 6 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 7 G N 0.825 109.783 108.800 0.264 0.000 2.636 7 G HA2 0.365 4.325 3.960 -0.001 0.000 0.246 7 G HA3 0.365 4.325 3.960 -0.001 0.000 0.246 7 G C 0.981 175.900 174.900 0.032 0.000 1.216 7 G CA -0.215 44.984 45.100 0.165 0.000 0.854 7 G HN 0.731 nan 8.290 nan 0.000 0.572 8 A N 0.818 123.537 122.820 -0.168 0.000 2.024 8 A HA -0.078 4.242 4.320 -0.001 0.000 0.220 8 A C 1.968 179.284 177.584 -0.447 0.000 1.164 8 A CA 1.736 53.482 52.037 -0.485 0.000 0.643 8 A CB -0.533 17.863 19.000 -1.007 0.000 0.806 8 A HN 0.852 nan 8.150 nan 0.000 0.451 9 F N -0.464 119.127 119.950 -0.598 0.000 2.154 9 F HA -0.241 4.286 4.527 -0.001 0.000 0.301 9 F C 1.843 177.325 175.800 -0.530 0.000 1.087 9 F CA 1.921 59.533 58.000 -0.646 0.000 1.274 9 F CB -0.199 38.079 39.000 -1.204 0.000 1.009 9 F HN 0.342 nan 8.300 nan 0.000 0.485 10 Y N -0.434 119.794 120.300 -0.120 0.000 2.301 10 Y HA -0.016 4.533 4.550 -0.001 0.000 0.295 10 Y C 2.822 178.581 175.900 -0.234 0.000 1.126 10 Y CA 1.313 59.318 58.100 -0.158 0.000 1.154 10 Y CB -1.197 37.270 38.460 0.011 0.000 1.075 10 Y HN 0.087 nan 8.280 nan 0.000 0.534 11 T N -2.824 111.690 114.554 -0.066 0.000 3.043 11 T HA 0.042 4.392 4.350 -0.001 0.000 0.263 11 T C 0.928 175.498 174.700 -0.216 0.000 1.094 11 T CA 0.251 62.277 62.100 -0.124 0.000 1.127 11 T CB -0.061 68.743 68.868 -0.107 0.000 0.905 11 T HN 0.140 nan 8.240 nan 0.000 0.490 12 R N 1.021 121.327 120.500 -0.323 0.000 3.946 12 R HA -0.119 4.220 4.340 -0.001 0.000 0.329 12 R C -0.837 175.296 176.300 -0.278 0.000 1.209 12 R CA 0.899 56.803 56.100 -0.327 0.000 0.909 12 R CB -2.774 27.363 30.300 -0.272 0.000 1.355 12 R HN 0.709 nan 8.270 nan 0.000 0.539 13 E N 0.160 120.155 120.200 -0.343 0.000 2.176 13 E HA 0.393 4.742 4.350 -0.001 0.000 0.267 13 E C -0.774 175.615 176.600 -0.353 0.000 0.893 13 E CA -0.653 55.622 56.400 -0.208 0.000 0.761 13 E CB 1.053 30.685 29.700 -0.113 0.000 1.133 13 E HN 0.033 nan 8.360 nan 0.000 0.409 14 Y N 1.102 121.386 120.300 -0.027 0.000 2.341 14 Y HA 0.246 4.796 4.550 -0.001 0.000 0.337 14 Y C 0.657 176.564 175.900 0.013 0.000 1.014 14 Y CA -0.851 57.254 58.100 0.009 0.000 1.111 14 Y CB 1.234 39.710 38.460 0.028 0.000 1.194 14 Y HN 0.312 nan 8.280 nan 0.000 0.462 15 R N 2.876 123.440 120.500 0.107 0.000 2.449 15 R HA 0.006 4.346 4.340 -0.001 0.000 0.296 15 R C -0.353 175.981 176.300 0.057 0.000 1.047 15 R CA -0.078 56.047 56.100 0.043 0.000 1.018 15 R CB 0.239 30.530 30.300 -0.015 0.000 0.962 15 R HN 0.640 nan 8.270 nan 0.000 0.428 16 N N 5.385 124.111 118.700 0.044 0.000 2.767 16 N HA -0.009 4.731 4.740 -0.001 0.000 0.238 16 N C 0.598 176.093 175.510 -0.025 0.000 1.083 16 N CA -0.178 52.908 53.050 0.060 0.000 0.964 16 N CB 0.751 39.306 38.487 0.113 0.000 1.252 16 N HN 0.620 nan 8.380 nan 0.000 0.512 17 L N 3.693 124.826 121.223 -0.149 0.000 2.093 17 L HA 0.081 4.421 4.340 -0.001 0.000 0.208 17 L C 1.282 177.995 176.870 -0.263 0.000 1.085 17 L CA 1.544 56.162 54.840 -0.370 0.000 0.755 17 L CB -0.608 41.163 42.059 -0.479 0.000 0.904 17 L HN 0.357 nan 8.230 nan 0.000 0.435 18 F N 0.368 120.330 119.950 0.020 0.000 2.091 18 F HA -0.271 4.256 4.527 -0.001 0.000 0.299 18 F C 2.620 178.536 175.800 0.194 0.000 1.103 18 F CA 1.962 60.050 58.000 0.146 0.000 1.228 18 F CB -0.919 38.144 39.000 0.105 0.000 0.984 18 F HN 0.104 nan 8.300 nan 0.000 0.477 19 K N 0.482 121.059 120.400 0.295 0.000 2.057 19 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 19 K C 1.931 178.606 176.600 0.124 0.000 1.049 19 K CA 1.693 58.092 56.287 0.187 0.000 0.931 19 K CB -0.195 32.386 32.500 0.135 0.000 0.714 19 K HN 0.293 nan 8.250 nan 0.000 0.440 20 E N -0.580 119.647 120.200 0.044 0.000 2.204 20 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 20 E C 1.139 177.850 176.600 0.185 0.000 0.990 20 E CA 0.739 57.146 56.400 0.012 0.000 0.821 20 E CB 0.014 29.625 29.700 -0.148 0.000 0.750 20 E HN 0.272 nan 8.360 nan 0.000 0.477 21 F N -0.506 119.508 119.950 0.107 0.000 2.692 21 F HA 0.266 4.793 4.527 -0.000 0.000 0.303 21 F C 1.556 177.331 175.800 -0.042 0.000 1.114 21 F CA 0.421 58.469 58.000 0.080 0.000 1.361 21 F CB 0.519 39.627 39.000 0.179 0.000 1.063 21 F HN 0.051 nan 8.300 nan 0.000 0.550 22 G N -1.023 107.844 108.800 0.112 0.000 2.179 22 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 22 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 22 G C 0.019 174.761 174.900 -0.264 0.000 0.990 22 G CA -0.605 44.433 45.100 -0.104 0.000 0.646 22 G HN 0.255 nan 8.290 nan 0.000 0.517 23 Y N 2.293 122.535 120.300 -0.098 0.000 2.346 23 Y HA 0.462 5.012 4.550 -0.001 0.000 0.330 23 Y C 1.417 177.252 175.900 -0.109 0.000 1.178 23 Y CA 0.226 58.175 58.100 -0.252 0.000 1.331 23 Y CB 1.022 39.164 38.460 -0.531 0.000 1.253 23 Y HN 0.363 nan 8.280 nan 0.000 0.529 24 S N 1.209 116.935 115.700 0.043 0.000 2.580 24 S HA 0.069 4.539 4.470 -0.001 0.000 0.274 24 S C 0.956 175.617 174.600 0.101 0.000 1.329 24 S CA -0.317 57.919 58.200 0.060 0.000 1.036 24 S CB 0.976 64.204 63.200 0.046 0.000 0.919 24 S HN 0.817 nan 8.310 nan 0.000 0.515 25 E N 2.918 123.172 120.200 0.091 0.000 2.097 25 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 25 E C 1.981 178.641 176.600 0.100 0.000 1.000 25 E CA 1.385 57.845 56.400 0.100 0.000 0.804 25 E CB -0.738 29.009 29.700 0.078 0.000 0.740 25 E HN 0.785 nan 8.360 nan 0.000 0.454 26 A N 1.458 124.329 122.820 0.086 0.000 1.898 26 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 26 A C 2.158 179.807 177.584 0.108 0.000 1.181 26 A CA 1.489 53.575 52.037 0.082 0.000 0.620 26 A CB -0.326 18.713 19.000 0.065 0.000 0.819 26 A HN 0.154 nan 8.150 nan 0.000 0.442 27 E N -0.057 120.229 120.200 0.144 0.000 2.150 27 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 27 E C 1.943 178.716 176.600 0.288 0.000 0.985 27 E CA 0.882 57.416 56.400 0.224 0.000 0.814 27 E CB -0.363 29.515 29.700 0.297 0.000 0.752 27 E HN 0.743 nan 8.360 nan 0.000 0.466 28 I N 1.110 121.832 120.570 0.253 0.000 2.202 28 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 28 I C 2.850 179.044 176.117 0.129 0.000 1.091 28 I CA 1.146 62.575 61.300 0.215 0.000 1.368 28 I CB -0.310 37.819 38.000 0.214 0.000 1.058 28 I HN 0.100 nan 8.210 nan 0.000 0.410 29 Q N 1.159 121.028 119.800 0.115 0.000 2.077 29 Q HA -0.315 4.024 4.340 -0.001 0.000 0.206 29 Q C 2.190 178.223 176.000 0.055 0.000 0.989 29 Q CA 2.211 58.062 55.803 0.080 0.000 0.853 29 Q CB -0.144 28.635 28.738 0.068 0.000 0.907 29 Q HN 0.526 nan 8.270 nan 0.000 0.418 30 E N -0.321 119.911 120.200 0.054 0.000 2.077 30 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 30 E C 2.133 178.724 176.600 -0.014 0.000 0.989 30 E CA 1.114 57.531 56.400 0.028 0.000 0.800 30 E CB -0.005 29.718 29.700 0.039 0.000 0.746 30 E HN 0.109 nan 8.360 nan 0.000 0.452 31 R N 0.170 120.633 120.500 -0.062 0.000 2.092 31 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 31 R C 2.166 178.406 176.300 -0.100 0.000 1.119 31 R CA 1.202 57.178 56.100 -0.207 0.000 0.970 31 R CB -0.603 29.369 30.300 -0.547 0.000 0.864 31 R HN 0.097 nan 8.270 nan 0.000 0.440 32 V N 1.086 120.994 119.914 -0.010 0.000 2.295 32 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 32 V C 2.388 178.540 176.094 0.098 0.000 1.049 32 V CA 2.219 64.565 62.300 0.077 0.000 1.024 32 V CB -0.557 31.331 31.823 0.109 0.000 0.648 32 V HN 0.398 nan 8.190 nan 0.000 0.447 33 K N -0.138 120.303 120.400 0.068 0.000 2.057 33 K HA -0.239 4.081 4.320 -0.001 0.000 0.207 33 K C 1.819 178.504 176.600 0.141 0.000 1.049 33 K CA 1.991 58.336 56.287 0.097 0.000 0.931 33 K CB -0.227 32.304 32.500 0.052 0.000 0.714 33 K HN 0.433 nan 8.250 nan 0.000 0.440 34 D N -0.096 120.340 120.400 0.060 0.000 2.144 34 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 34 D C 1.753 178.064 176.300 0.020 0.000 0.978 34 D CA 1.386 55.399 54.000 0.022 0.000 0.833 34 D CB -0.368 40.407 40.800 -0.042 0.000 0.961 34 D HN 0.249 nan 8.370 nan 0.000 0.470 35 T N 0.418 114.994 114.554 0.037 0.000 2.708 35 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 35 T C 1.665 176.428 174.700 0.105 0.000 1.037 35 T CA 0.936 63.056 62.100 0.033 0.000 1.146 35 T CB -0.386 68.560 68.868 0.129 0.000 0.865 35 T HN 0.369 nan 8.240 nan 0.000 0.435 36 W N 2.413 123.725 121.300 0.019 0.000 2.318 36 W HA -0.177 4.483 4.660 -0.001 0.000 0.313 36 W C 1.775 178.355 176.519 0.103 0.000 1.221 36 W CA 1.411 58.789 57.345 0.056 0.000 1.266 36 W CB -0.223 29.215 29.460 -0.036 0.000 1.150 36 W HN 0.228 nan 8.180 nan 0.000 0.496 37 E N 0.393 120.656 120.200 0.105 0.000 2.110 37 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 37 E C 2.088 178.623 176.600 -0.109 0.000 0.988 37 E CA 1.397 57.790 56.400 -0.012 0.000 0.804 37 E CB -0.696 29.056 29.700 0.086 0.000 0.745 37 E HN 0.586 nan 8.360 nan 0.000 0.458 38 Q N -0.280 119.459 119.800 -0.102 0.000 2.224 38 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 38 Q C 1.863 177.737 176.000 -0.210 0.000 0.970 38 Q CA 0.715 56.430 55.803 -0.147 0.000 0.865 38 Q CB 0.104 28.746 28.738 -0.160 0.000 0.922 38 Q HN 0.141 nan 8.270 nan 0.000 0.445 39 L N -2.017 119.065 121.223 -0.235 0.000 2.253 39 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 39 L C 1.307 177.800 176.870 -0.630 0.000 1.078 39 L CA 1.473 56.087 54.840 -0.376 0.000 0.805 39 L CB -0.003 41.882 42.059 -0.291 0.000 0.963 39 L HN 0.107 nan 8.230 nan 0.000 0.459 40 F N -1.388 118.192 119.950 -0.617 0.000 2.724 40 F HA 0.399 4.925 4.527 -0.001 0.000 0.306 40 F C 1.511 177.101 175.800 -0.351 0.000 1.100 40 F CA -0.148 57.473 58.000 -0.632 0.000 1.255 40 F CB 0.036 38.168 39.000 -1.447 0.000 1.072 40 F HN -0.017 nan 8.300 nan 0.000 0.589 41 G N -0.178 108.517 108.800 -0.174 0.000 2.583 41 G HA2 0.274 4.234 3.960 -0.001 0.000 0.280 41 G HA3 0.274 4.234 3.960 -0.001 0.000 0.280 41 G C -1.066 173.766 174.900 -0.114 0.000 1.376 41 G CA -0.524 44.527 45.100 -0.082 0.000 1.043 41 G HN 0.156 nan 8.290 nan 0.000 0.538 42 D N -1.061 119.297 120.400 -0.071 0.000 2.558 42 D HA 0.196 4.836 4.640 -0.001 0.000 0.221 42 D C -0.610 175.645 176.300 -0.075 0.000 1.143 42 D CA -0.402 53.551 54.000 -0.078 0.000 1.010 42 D CB -0.266 40.508 40.800 -0.043 0.000 1.068 42 D HN 0.187 nan 8.370 nan 0.000 0.511 43 N N 2.090 120.725 118.700 -0.108 0.000 2.804 43 N HA 0.202 4.942 4.740 -0.001 0.000 0.251 43 N C -2.080 173.369 175.510 -0.101 0.000 1.250 43 N CA -1.527 51.467 53.050 -0.093 0.000 0.820 43 N CB 1.768 40.194 38.487 -0.102 0.000 1.156 43 N HN 0.043 nan 8.380 nan 0.000 0.512 44 P HA -0.182 nan 4.420 nan 0.000 0.218 44 P C 0.985 178.272 177.300 -0.021 0.000 1.146 44 P CA 1.129 64.207 63.100 -0.035 0.000 0.813 44 P CB 0.431 32.128 31.700 -0.004 0.000 0.778 45 E N -1.168 119.012 120.200 -0.033 0.000 2.208 45 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 45 E C 1.682 178.261 176.600 -0.036 0.000 0.988 45 E CA 1.767 58.153 56.400 -0.023 0.000 0.828 45 E CB -0.613 29.071 29.700 -0.026 0.000 0.763 45 E HN 0.419 nan 8.360 nan 0.000 0.478 46 T N -2.488 112.021 114.554 -0.074 0.000 2.971 46 T HA 0.148 4.497 4.350 -0.001 0.000 0.252 46 T C 1.014 175.629 174.700 -0.142 0.000 1.022 46 T CA -0.366 61.671 62.100 -0.104 0.000 0.980 46 T CB 0.637 69.422 68.868 -0.140 0.000 1.044 46 T HN -0.148 nan 8.240 nan 0.000 0.501 47 K N 2.043 122.335 120.400 -0.180 0.000 2.485 47 K HA 0.171 4.490 4.320 -0.001 0.000 0.277 47 K C 0.829 177.248 176.600 -0.302 0.000 0.990 47 K CA 0.218 56.313 56.287 -0.320 0.000 0.994 47 K CB 0.304 32.556 32.500 -0.413 0.000 0.906 47 K HN 0.552 nan 8.250 nan 0.000 0.488 48 I N 0.530 120.849 120.570 -0.419 0.000 4.526 48 I HA 0.173 4.343 4.170 -0.001 0.000 0.330 48 I C -0.448 175.462 176.117 -0.345 0.000 1.323 48 I CA -0.661 60.509 61.300 -0.217 0.000 1.218 48 I CB 0.296 38.258 38.000 -0.063 0.000 1.233 48 I HN 0.391 nan 8.210 nan 0.000 0.430 49 Y N 2.351 122.126 120.300 -0.874 0.000 2.328 49 Y HA 0.622 5.171 4.550 -0.001 0.000 0.337 49 Y C -1.625 173.722 175.900 -0.923 0.000 1.008 49 Y CA -1.086 56.532 58.100 -0.803 0.000 1.129 49 Y CB 0.879 38.732 38.460 -1.011 0.000 1.185 49 Y HN 0.023 nan 8.280 nan 0.000 0.476 50 Y N 3.879 123.399 120.300 -1.299 0.000 2.391 50 Y HA 0.350 4.899 4.550 -0.001 0.000 0.341 50 Y C -0.175 174.935 175.900 -1.316 0.000 0.965 50 Y CA -1.075 56.314 58.100 -1.186 0.000 1.067 50 Y CB 1.697 39.533 38.460 -1.041 0.000 1.199 50 Y HN 0.591 nan 8.280 nan 0.000 0.450 51 E N 1.926 121.690 120.200 -0.727 0.000 2.301 51 E HA 0.601 4.951 4.350 -0.001 0.000 0.275 51 E C -1.415 175.094 176.600 -0.153 0.000 1.030 51 E CA -0.545 55.623 56.400 -0.387 0.000 0.852 51 E CB 1.134 30.740 29.700 -0.156 0.000 1.060 51 E HN 0.402 nan 8.360 nan 0.000 0.401 52 V N 4.320 124.231 119.914 -0.004 0.000 2.483 52 V HA 0.519 4.639 4.120 -0.001 0.000 0.297 52 V C 0.705 176.870 176.094 0.119 0.000 1.027 52 V CA 0.029 62.393 62.300 0.106 0.000 0.855 52 V CB 0.726 32.705 31.823 0.260 0.000 0.995 52 V HN 1.038 nan 8.190 nan 0.000 0.424 53 G N 4.749 113.602 108.800 0.087 0.000 2.574 53 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.282 53 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.282 53 G C 0.311 175.258 174.900 0.078 0.000 1.257 53 G CA 0.672 45.819 45.100 0.078 0.000 0.956 53 G HN 0.650 nan 8.290 nan 0.000 0.560 54 D N 1.038 121.485 120.400 0.077 0.000 2.354 54 D HA 0.135 4.775 4.640 -0.001 0.000 0.209 54 D C 1.479 177.836 176.300 0.094 0.000 1.015 54 D CA 1.392 55.435 54.000 0.073 0.000 0.867 54 D CB 0.206 41.037 40.800 0.052 0.000 0.933 54 D HN 0.597 nan 8.370 nan 0.000 0.520 55 D N -0.513 119.960 120.400 0.123 0.000 2.538 55 D HA 0.075 4.715 4.640 -0.001 0.000 0.241 55 D C 0.341 176.776 176.300 0.225 0.000 1.297 55 D CA -0.101 53.992 54.000 0.156 0.000 0.804 55 D CB 0.091 40.972 40.800 0.134 0.000 1.122 55 D HN 0.079 nan 8.370 nan 0.000 0.519 56 L N -0.212 121.155 121.223 0.240 0.000 2.333 56 L HA 0.892 5.231 4.340 -0.001 0.000 0.263 56 L C 0.155 177.206 176.870 0.301 0.000 1.014 56 L CA -0.848 54.197 54.840 0.342 0.000 0.820 56 L CB 2.502 44.811 42.059 0.418 0.000 1.352 56 L HN 0.103 nan 8.230 nan 0.000 0.421 57 G N 0.313 109.311 108.800 0.331 0.000 2.579 57 G HA2 0.578 4.538 3.960 -0.001 0.000 0.292 57 G HA3 0.578 4.538 3.960 -0.001 0.000 0.292 57 G C -2.319 172.584 174.900 0.005 0.000 1.484 57 G CA -0.439 44.707 45.100 0.076 0.000 0.813 57 G HN 0.575 nan 8.290 nan 0.000 0.515 58 Y N -1.211 118.926 120.300 -0.272 0.000 2.625 58 Y HA 0.827 5.376 4.550 -0.001 0.000 0.338 58 Y C -1.622 174.202 175.900 -0.126 0.000 1.123 58 Y CA -1.819 56.055 58.100 -0.376 0.000 1.046 58 Y CB 1.264 39.077 38.460 -1.078 0.000 1.299 58 Y HN 0.459 nan 8.280 nan 0.000 0.464 59 L N 2.981 124.291 121.223 0.145 0.000 2.295 59 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 59 L C -0.716 176.243 176.870 0.148 0.000 1.035 59 L CA -0.553 54.377 54.840 0.151 0.000 0.806 59 L CB 1.448 43.630 42.059 0.204 0.000 1.214 59 L HN 0.704 nan 8.230 nan 0.000 0.426 60 L N 3.564 124.889 121.223 0.170 0.000 2.264 60 L HA 0.344 4.683 4.340 -0.001 0.000 0.289 60 L C -0.034 176.655 176.870 -0.302 0.000 1.044 60 L CA -0.054 54.791 54.840 0.009 0.000 0.807 60 L CB 0.834 42.951 42.059 0.096 0.000 1.192 60 L HN 0.502 nan 8.230 nan 0.000 0.425 61 D N 2.995 123.025 120.400 -0.617 0.000 2.367 61 D HA -0.033 4.607 4.640 -0.001 0.000 0.255 61 D C 1.232 177.374 176.300 -0.263 0.000 1.300 61 D CA 0.560 54.031 54.000 -0.883 0.000 0.959 61 D CB 0.973 41.373 40.800 -0.667 0.000 1.064 61 D HN 0.794 nan 8.370 nan 0.000 0.509 62 T N 0.387 114.910 114.554 -0.051 0.000 2.788 62 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 62 T C 1.939 176.677 174.700 0.064 0.000 1.044 62 T CA 1.027 63.156 62.100 0.050 0.000 1.139 62 T CB -0.335 68.616 68.868 0.139 0.000 0.867 62 T HN 0.319 nan 8.240 nan 0.000 0.454 63 G N 1.092 109.967 108.800 0.124 0.000 2.471 63 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.219 63 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.219 63 G C 1.459 176.408 174.900 0.081 0.000 1.125 63 G CA 0.372 45.554 45.100 0.136 0.000 0.775 63 G HN 0.577 nan 8.290 nan 0.000 0.548 64 N N -0.268 118.453 118.700 0.035 0.000 2.143 64 N HA 0.142 4.882 4.740 -0.001 0.000 0.222 64 N C 0.495 175.980 175.510 -0.041 0.000 1.264 64 N CA -0.193 52.865 53.050 0.012 0.000 0.897 64 N CB 1.016 39.524 38.487 0.035 0.000 1.092 64 N HN 0.145 nan 8.380 nan 0.000 0.516 65 L N 2.092 123.276 121.223 -0.064 0.000 3.678 65 L HA -0.258 4.082 4.340 -0.001 0.000 0.425 65 L C -0.697 176.092 176.870 -0.135 0.000 1.240 65 L CA 0.842 55.625 54.840 -0.094 0.000 0.876 65 L CB -1.727 40.292 42.059 -0.068 0.000 1.766 65 L HN 0.335 nan 8.230 nan 0.000 0.917 66 D N -1.876 118.419 120.400 -0.175 0.000 2.636 66 D HA 0.684 5.323 4.640 -0.001 0.000 0.275 66 D C -0.375 175.765 176.300 -0.267 0.000 1.130 66 D CA -0.612 53.260 54.000 -0.214 0.000 1.031 66 D CB 1.912 42.579 40.800 -0.222 0.000 1.451 66 D HN -0.173 nan 8.370 nan 0.000 0.505 67 V N 0.332 120.087 119.914 -0.265 0.000 2.409 67 V HA 0.517 4.636 4.120 -0.001 0.000 0.291 67 V C 0.079 176.082 176.094 -0.152 0.000 1.020 67 V CA -0.698 61.440 62.300 -0.270 0.000 0.848 67 V CB 1.082 32.625 31.823 -0.467 0.000 0.990 67 V HN 0.392 nan 8.190 nan 0.000 0.430 68 R N 1.817 122.256 120.500 -0.102 0.000 2.664 68 R HA 0.432 4.771 4.340 -0.001 0.000 0.286 68 R C 1.318 177.685 176.300 0.112 0.000 0.967 68 R CA -0.171 55.937 56.100 0.013 0.000 0.933 68 R CB 1.796 32.141 30.300 0.076 0.000 1.146 68 R HN 0.843 nan 8.270 nan 0.000 0.468 69 T N -2.233 112.438 114.554 0.195 0.000 2.833 69 T HA -0.214 4.136 4.350 -0.001 0.000 0.269 69 T C 1.515 176.131 174.700 -0.140 0.000 1.054 69 T CA 1.374 63.584 62.100 0.183 0.000 1.135 69 T CB -0.088 68.975 68.868 0.325 0.000 0.869 69 T HN 0.731 nan 8.240 nan 0.000 0.466 70 E N 1.786 121.908 120.200 -0.129 0.000 2.049 70 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 70 E C 2.485 178.751 176.600 -0.557 0.000 1.007 70 E CA 1.631 57.770 56.400 -0.435 0.000 0.809 70 E CB -0.964 28.605 29.700 -0.218 0.000 0.749 70 E HN 0.610 nan 8.360 nan 0.000 0.450 71 G N 0.766 109.535 108.800 -0.051 0.000 2.402 71 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 71 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 71 G C 1.568 176.575 174.900 0.179 0.000 1.162 71 G CA 0.989 46.224 45.100 0.225 0.000 0.777 71 G HN 0.175 nan 8.290 nan 0.000 0.539 72 M N 1.994 121.680 119.600 0.143 0.000 2.132 72 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 72 M C 2.982 179.434 176.300 0.253 0.000 1.065 72 M CA 1.726 57.187 55.300 0.268 0.000 1.122 72 M CB -1.282 31.572 32.600 0.423 0.000 1.365 72 M HN 0.434 nan 8.290 nan 0.000 0.411 73 S N -0.068 115.558 115.700 -0.123 0.000 2.383 73 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 73 S C 2.021 176.751 174.600 0.216 0.000 1.026 73 S CA 0.865 58.900 58.200 -0.276 0.000 0.981 73 S CB -0.808 61.810 63.200 -0.970 0.000 0.818 73 S HN 0.311 nan 8.310 nan 0.000 0.472 74 Y N 2.679 123.021 120.300 0.071 0.000 2.128 74 Y HA 0.066 4.615 4.550 -0.001 0.000 0.284 74 Y C 3.019 179.100 175.900 0.302 0.000 1.154 74 Y CA 0.346 58.597 58.100 0.252 0.000 1.149 74 Y CB -1.501 37.041 38.460 0.137 0.000 0.976 74 Y HN 0.411 nan 8.280 nan 0.000 0.505 75 G N -0.775 108.284 108.800 0.431 0.000 2.418 75 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 75 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 75 G C 1.777 176.894 174.900 0.361 0.000 1.158 75 G CA 1.040 46.397 45.100 0.429 0.000 0.771 75 G HN 0.316 nan 8.290 nan 0.000 0.545 76 M N -0.639 119.128 119.600 0.279 0.000 2.117 76 M HA 0.008 4.487 4.480 -0.001 0.000 0.262 76 M C 2.537 179.096 176.300 0.432 0.000 1.065 76 M CA 1.515 56.889 55.300 0.125 0.000 1.114 76 M CB -0.240 32.257 32.600 -0.171 0.000 1.361 76 M HN 0.296 nan 8.290 nan 0.000 0.408 77 M N 0.378 120.281 119.600 0.506 0.000 2.117 77 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 77 M C 1.955 178.518 176.300 0.438 0.000 1.065 77 M CA 1.976 57.625 55.300 0.581 0.000 1.114 77 M CB -0.299 32.796 32.600 0.825 0.000 1.361 77 M HN 0.184 nan 8.290 nan 0.000 0.408 78 M N -0.820 119.010 119.600 0.383 0.000 2.117 78 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 78 M C 2.192 178.576 176.300 0.141 0.000 1.065 78 M CA 1.776 57.202 55.300 0.210 0.000 1.114 78 M CB -0.703 32.012 32.600 0.190 0.000 1.361 78 M HN 0.426 nan 8.290 nan 0.000 0.408 79 A N -0.511 122.444 122.820 0.224 0.000 1.902 79 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 79 A C 2.309 180.016 177.584 0.206 0.000 1.181 79 A CA 1.830 53.983 52.037 0.194 0.000 0.623 79 A CB -1.111 18.101 19.000 0.354 0.000 0.818 79 A HN 0.338 nan 8.150 nan 0.000 0.443 80 V N -0.234 119.864 119.914 0.307 0.000 2.427 80 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 80 V C 2.419 178.348 176.094 -0.274 0.000 1.051 80 V CA 2.312 64.572 62.300 -0.068 0.000 1.048 80 V CB -0.560 31.084 31.823 -0.298 0.000 0.666 80 V HN 0.588 nan 8.190 nan 0.000 0.456 81 Q N -0.780 118.979 119.800 -0.068 0.000 2.170 81 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 81 Q C 1.924 177.834 176.000 -0.149 0.000 0.976 81 Q CA 1.287 57.070 55.803 -0.033 0.000 0.858 81 Q CB -0.312 28.433 28.738 0.012 0.000 0.907 81 Q HN 0.501 nan 8.270 nan 0.000 0.433 82 M N 0.282 119.723 119.600 -0.264 0.000 2.563 82 M HA 0.015 4.494 4.480 -0.001 0.000 0.231 82 M C -0.228 175.845 176.300 -0.378 0.000 1.136 82 M CA 0.248 55.274 55.300 -0.457 0.000 1.026 82 M CB -0.538 31.456 32.600 -1.010 0.000 1.597 82 M HN 0.071 nan 8.290 nan 0.000 0.495 83 D N 2.162 122.425 120.400 -0.228 0.000 2.699 83 D HA -0.171 4.469 4.640 -0.001 0.000 0.239 83 D C -0.531 175.742 176.300 -0.044 0.000 1.136 83 D CA 0.485 54.459 54.000 -0.043 0.000 0.668 83 D CB -0.197 40.528 40.800 -0.126 0.000 1.060 83 D HN 0.183 nan 8.370 nan 0.000 0.429 84 R N 1.018 121.498 120.500 -0.033 0.000 2.664 84 R HA 0.174 4.514 4.340 -0.001 0.000 0.281 84 R C 1.410 177.612 176.300 -0.164 0.000 1.383 84 R CA -0.462 55.558 56.100 -0.132 0.000 1.563 84 R CB 0.708 30.917 30.300 -0.152 0.000 1.131 84 R HN 0.263 nan 8.270 nan 0.000 0.599 85 K N 1.506 121.509 120.400 -0.663 0.000 2.147 85 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 85 K C 1.110 177.511 176.600 -0.332 0.000 1.049 85 K CA 2.049 57.672 56.287 -1.108 0.000 0.936 85 K CB 0.339 31.800 32.500 -1.731 0.000 0.722 85 K HN 0.391 nan 8.250 nan 0.000 0.446 86 D N 0.917 121.191 120.400 -0.209 0.000 2.104 86 D HA -0.235 4.404 4.640 -0.001 0.000 0.194 86 D C 1.960 178.319 176.300 0.098 0.000 0.994 86 D CA 1.426 55.401 54.000 -0.042 0.000 0.830 86 D CB -0.551 40.232 40.800 -0.028 0.000 0.959 86 D HN 0.368 nan 8.370 nan 0.000 0.452 87 I N -0.526 120.109 120.570 0.107 0.000 2.286 87 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 87 I C 2.493 178.763 176.117 0.255 0.000 1.104 87 I CA 0.572 61.955 61.300 0.140 0.000 1.397 87 I CB -0.323 37.681 38.000 0.007 0.000 1.072 87 I HN -0.135 nan 8.210 nan 0.000 0.417 88 F N 2.255 122.290 119.950 0.142 0.000 2.065 88 F HA -0.340 4.187 4.527 -0.001 0.000 0.298 88 F C 2.175 178.208 175.800 0.388 0.000 1.112 88 F CA 2.063 60.223 58.000 0.266 0.000 1.212 88 F CB -0.180 38.993 39.000 0.288 0.000 0.975 88 F HN 0.102 nan 8.300 nan 0.000 0.476 89 D N -0.214 120.568 120.400 0.637 0.000 2.144 89 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 89 D C 2.391 179.037 176.300 0.577 0.000 0.978 89 D CA 1.004 55.436 54.000 0.720 0.000 0.833 89 D CB -0.346 40.683 40.800 0.382 0.000 0.961 89 D HN 0.330 nan 8.370 nan 0.000 0.470 90 R N 0.169 120.915 120.500 0.410 0.000 2.083 90 R HA -0.070 4.269 4.340 -0.001 0.000 0.237 90 R C 2.494 179.055 176.300 0.435 0.000 1.137 90 R CA 0.896 57.232 56.100 0.394 0.000 0.951 90 R CB -0.292 30.235 30.300 0.378 0.000 0.851 90 R HN 0.240 nan 8.270 nan 0.000 0.434 91 I N -0.647 120.173 120.570 0.416 0.000 2.252 91 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 91 I C 2.391 178.763 176.117 0.426 0.000 1.102 91 I CA 1.077 62.616 61.300 0.398 0.000 1.385 91 I CB -0.358 37.835 38.000 0.321 0.000 1.064 91 I HN 0.409 nan 8.210 nan 0.000 0.414 92 W N 2.075 123.459 121.300 0.140 0.000 2.388 92 W HA -0.239 4.421 4.660 -0.001 0.000 0.294 92 W C 2.264 178.856 176.519 0.121 0.000 1.212 92 W CA 1.325 58.710 57.345 0.067 0.000 1.271 92 W CB -0.168 29.327 29.460 0.058 0.000 1.126 92 W HN 0.188 nan 8.180 nan 0.000 0.535 93 N N 0.176 118.987 118.700 0.186 0.000 2.084 93 N HA -0.260 4.479 4.740 -0.001 0.000 0.190 93 N C 1.504 177.040 175.510 0.043 0.000 1.030 93 N CA 2.190 55.258 53.050 0.030 0.000 0.849 93 N CB -1.284 37.383 38.487 0.301 0.000 1.012 93 N HN 0.314 nan 8.380 nan 0.000 0.423 94 W N 0.901 122.229 121.300 0.047 0.000 2.358 94 W HA -0.129 4.530 4.660 -0.001 0.000 0.303 94 W C 2.203 178.723 176.519 0.000 0.000 1.208 94 W CA 1.824 59.206 57.345 0.060 0.000 1.274 94 W CB -0.529 29.034 29.460 0.170 0.000 1.138 94 W HN -0.028 nan 8.180 nan 0.000 0.515 95 T N 0.656 115.419 114.554 0.348 0.000 2.674 95 T HA -0.250 4.099 4.350 -0.001 0.000 0.265 95 T C 1.835 176.512 174.700 -0.038 0.000 1.039 95 T CA 1.789 64.013 62.100 0.207 0.000 1.150 95 T CB -0.423 68.478 68.868 0.055 0.000 0.864 95 T HN -0.013 nan 8.240 nan 0.000 0.427 96 M N 0.942 120.305 119.600 -0.395 0.000 2.175 96 M HA 0.005 4.485 4.480 -0.001 0.000 0.264 96 M C 2.259 178.405 176.300 -0.257 0.000 1.063 96 M CA 1.413 56.449 55.300 -0.441 0.000 1.119 96 M CB -0.899 31.191 32.600 -0.851 0.000 1.377 96 M HN 0.211 nan 8.290 nan 0.000 0.415 97 K N 0.195 120.435 120.400 -0.267 0.000 2.057 97 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 97 K C 1.295 177.719 176.600 -0.295 0.000 1.050 97 K CA 1.745 57.874 56.287 -0.265 0.000 0.935 97 K CB 0.109 32.440 32.500 -0.283 0.000 0.715 97 K HN 0.427 nan 8.250 nan 0.000 0.439 98 N N -1.374 117.096 118.700 -0.385 0.000 2.407 98 N HA 0.127 4.867 4.740 -0.001 0.000 0.182 98 N C 1.346 176.729 175.510 -0.212 0.000 1.079 98 N CA 0.239 53.016 53.050 -0.456 0.000 0.882 98 N CB 0.449 38.295 38.487 -1.069 0.000 1.106 98 N HN 0.081 nan 8.380 nan 0.000 0.461 99 M N -0.752 118.829 119.600 -0.032 0.000 2.730 99 M HA 0.138 4.618 4.480 -0.001 0.000 0.258 99 M C -0.087 176.259 176.300 0.077 0.000 1.279 99 M CA -0.054 55.329 55.300 0.138 0.000 1.183 99 M CB 0.192 33.026 32.600 0.389 0.000 1.291 99 M HN 0.051 nan 8.290 nan 0.000 0.518 100 Y N 2.573 122.803 120.300 -0.117 0.000 2.620 100 Y HA 0.160 4.709 4.550 -0.001 0.000 0.330 100 Y C -0.327 175.318 175.900 -0.424 0.000 1.186 100 Y CA 0.321 58.123 58.100 -0.496 0.000 1.467 100 Y CB 0.367 38.514 38.460 -0.522 0.000 1.262 100 Y HN 0.070 nan 8.280 nan 0.000 0.550 101 M N 6.019 124.914 119.600 -1.175 0.000 2.180 101 M HA 0.170 4.649 4.480 -0.001 0.000 0.350 101 M C 0.799 176.493 176.300 -1.010 0.000 1.125 101 M CA -0.239 54.498 55.300 -0.937 0.000 1.031 101 M CB 1.561 33.730 32.600 -0.718 0.000 1.623 101 M HN 0.819 nan 8.290 nan 0.000 0.451 102 T N -1.292 112.865 114.554 -0.661 0.000 3.022 102 T HA 0.288 4.637 4.350 -0.001 0.000 0.250 102 T C 0.354 174.851 174.700 -0.339 0.000 1.060 102 T CA 0.066 61.911 62.100 -0.424 0.000 1.013 102 T CB 0.203 68.936 68.868 -0.226 0.000 0.982 102 T HN 0.648 nan 8.240 nan 0.000 0.508 103 E N 0.244 120.180 120.200 -0.440 0.000 2.336 103 E HA 0.597 4.946 4.350 -0.001 0.000 0.267 103 E C 0.129 176.594 176.600 -0.226 0.000 0.906 103 E CA -0.818 55.417 56.400 -0.275 0.000 0.781 103 E CB 1.935 31.533 29.700 -0.170 0.000 1.261 103 E HN 0.410 nan 8.360 nan 0.000 0.436 104 G N -0.275 108.558 108.800 0.054 0.000 2.760 104 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.246 104 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.246 104 G C 0.444 175.347 174.900 0.004 0.000 1.359 104 G CA -0.322 44.887 45.100 0.182 0.000 0.861 104 G HN 0.515 nan 8.290 nan 0.000 0.541 105 V N 0.025 119.916 119.914 -0.038 0.000 2.759 105 V HA -0.004 4.116 4.120 -0.001 0.000 0.256 105 V C 1.888 177.805 176.094 -0.295 0.000 1.080 105 V CA 2.886 65.058 62.300 -0.214 0.000 1.101 105 V CB -0.626 31.024 31.823 -0.288 0.000 0.698 105 V HN 0.685 nan 8.190 nan 0.000 0.477 106 H N -0.119 118.995 119.070 0.073 0.000 2.507 106 H HA 0.572 5.127 4.556 -0.001 0.000 0.294 106 H C 0.875 176.121 175.328 -0.135 0.000 1.064 106 H CA 0.176 56.283 56.048 0.099 0.000 1.138 106 H CB 0.020 29.925 29.762 0.238 0.000 1.515 106 H HN 0.466 nan 8.280 nan 0.000 0.547 107 A N 0.747 123.458 122.820 -0.180 0.000 2.567 107 A HA 0.341 4.660 4.320 -0.001 0.000 0.240 107 A C 1.644 178.968 177.584 -0.434 0.000 1.053 107 A CA 1.005 52.829 52.037 -0.355 0.000 0.755 107 A CB -0.524 18.309 19.000 -0.278 0.000 0.978 107 A HN 0.733 nan 8.150 nan 0.000 0.507 108 G N 0.605 109.046 108.800 -0.599 0.000 2.213 108 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.236 108 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.236 108 G C 0.039 174.723 174.900 -0.360 0.000 0.991 108 G CA 0.506 45.354 45.100 -0.419 0.000 0.629 108 G HN 0.808 nan 8.290 nan 0.000 0.517 109 Y N -0.528 119.611 120.300 -0.268 0.000 2.618 109 Y HA 0.801 5.351 4.550 -0.001 0.000 0.326 109 Y C 0.297 175.964 175.900 -0.389 0.000 1.168 109 Y CA -2.047 55.984 58.100 -0.116 0.000 1.269 109 Y CB 0.574 39.070 38.460 0.060 0.000 1.388 109 Y HN 0.010 nan 8.280 nan 0.000 0.528 110 F N 0.346 120.480 119.950 0.307 0.000 2.444 110 F HA 0.622 5.149 4.527 -0.001 0.000 0.342 110 F C 0.300 176.215 175.800 0.192 0.000 1.121 110 F CA -1.296 56.839 58.000 0.225 0.000 0.997 110 F CB 0.960 40.181 39.000 0.368 0.000 1.130 110 F HN 0.483 nan 8.300 nan 0.000 0.454 111 A N 4.920 127.876 122.820 0.227 0.000 2.548 111 A HA -0.039 4.280 4.320 -0.001 0.000 0.247 111 A C 1.095 178.841 177.584 0.269 0.000 1.067 111 A CA -0.328 51.830 52.037 0.202 0.000 0.757 111 A CB -0.072 18.982 19.000 0.091 0.000 0.996 111 A HN 1.086 nan 8.150 nan 0.000 0.504 112 W N 2.454 123.831 121.300 0.128 0.000 2.467 112 W HA 0.127 4.786 4.660 -0.001 0.000 0.275 112 W C 0.077 176.664 176.519 0.113 0.000 1.239 112 W CA 0.808 58.218 57.345 0.108 0.000 1.266 112 W CB -0.465 29.012 29.460 0.030 0.000 1.112 112 W HN 0.685 nan 8.180 nan 0.000 0.576 113 S N 0.386 115.653 115.700 -0.722 0.000 2.619 113 S HA 0.554 5.024 4.470 -0.001 0.000 0.280 113 S C -1.145 173.233 174.600 -0.369 0.000 1.150 113 S CA -0.417 57.293 58.200 -0.816 0.000 0.978 113 S CB 0.781 62.983 63.200 -1.663 0.000 1.041 113 S HN 0.120 nan 8.310 nan 0.000 0.485 114 C N 3.635 122.836 119.300 -0.164 0.000 2.779 114 C HA 0.652 5.112 4.460 -0.001 0.000 0.314 114 C C -0.260 174.698 174.990 -0.053 0.000 1.231 114 C CA -0.865 58.137 59.018 -0.027 0.000 1.652 114 C CB 1.917 29.766 27.740 0.180 0.000 2.198 114 C HN 0.829 nan 8.230 nan 0.000 0.483 115 Q N 1.205 120.985 119.800 -0.034 0.000 2.417 115 Q HA 0.166 4.505 4.340 -0.001 0.000 0.241 115 Q C -1.595 174.382 176.000 -0.040 0.000 1.008 115 Q CA -1.280 54.485 55.803 -0.062 0.000 0.901 115 Q CB 0.290 28.997 28.738 -0.053 0.000 1.259 115 Q HN 0.411 nan 8.270 nan 0.000 0.489 116 P HA -0.176 nan 4.420 nan 0.000 0.218 116 P C 0.418 177.701 177.300 -0.029 0.000 1.146 116 P CA 1.458 64.359 63.100 -0.332 0.000 0.813 116 P CB 0.174 31.675 31.700 -0.331 0.000 0.778 117 D N -1.948 118.458 120.400 0.011 0.000 2.363 117 D HA 0.030 4.669 4.640 -0.001 0.000 0.226 117 D C 1.490 177.785 176.300 -0.009 0.000 1.020 117 D CA 0.949 54.968 54.000 0.033 0.000 0.892 117 D CB -0.860 39.937 40.800 -0.005 0.000 0.900 117 D HN 0.252 nan 8.370 nan 0.000 0.531 118 G N -0.873 107.932 108.800 0.008 0.000 2.213 118 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.226 118 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.226 118 G C 0.439 175.235 174.900 -0.174 0.000 0.992 118 G CA 0.101 45.030 45.100 -0.285 0.000 0.632 118 G HN 0.447 nan 8.290 nan 0.000 0.511 119 T N 2.700 117.210 114.554 -0.073 0.000 2.902 119 T HA 0.378 4.727 4.350 -0.001 0.000 0.301 119 T C 0.587 175.280 174.700 -0.012 0.000 1.012 119 T CA 0.405 62.482 62.100 -0.038 0.000 1.151 119 T CB 0.899 69.753 68.868 -0.023 0.000 0.946 119 T HN 0.392 nan 8.240 nan 0.000 0.542 120 K N 3.372 123.791 120.400 0.032 0.000 2.368 120 K HA 0.138 4.458 4.320 -0.001 0.000 0.282 120 K C 0.942 177.578 176.600 0.059 0.000 1.035 120 K CA -0.521 55.810 56.287 0.073 0.000 0.973 120 K CB 0.457 33.075 32.500 0.197 0.000 0.957 120 K HN 0.419 nan 8.250 nan 0.000 0.474 121 N N 0.531 119.217 118.700 -0.022 0.000 2.422 121 N HA -0.052 4.687 4.740 -0.001 0.000 0.181 121 N C -0.069 175.454 175.510 0.023 0.000 1.080 121 N CA 0.488 53.511 53.050 -0.046 0.000 0.893 121 N CB 0.553 38.946 38.487 -0.157 0.000 0.973 121 N HN 0.438 nan 8.380 nan 0.000 0.456 122 S N -1.312 114.449 115.700 0.102 0.000 2.547 122 S HA 0.311 4.781 4.470 -0.001 0.000 0.270 122 S C -1.507 173.371 174.600 0.462 0.000 1.150 122 S CA -0.576 57.772 58.200 0.247 0.000 0.850 122 S CB 0.227 63.639 63.200 0.353 0.000 1.118 122 S HN 0.094 nan 8.310 nan 0.000 0.461 123 W N 2.599 123.981 121.300 0.136 0.000 3.223 123 W HA 0.434 5.094 4.660 -0.001 0.000 0.389 123 W C 1.058 177.705 176.519 0.213 0.000 1.118 123 W CA -0.766 56.667 57.345 0.148 0.000 1.902 123 W CB -0.073 29.461 29.460 0.123 0.000 1.094 123 W HN 0.719 nan 8.180 nan 0.000 0.666 124 G N 2.180 111.208 108.800 0.381 0.000 2.367 124 G HA2 0.571 4.530 3.960 -0.001 0.000 0.314 124 G HA3 0.571 4.530 3.960 -0.001 0.000 0.314 124 G C -2.648 172.314 174.900 0.103 0.000 1.130 124 G CA -1.092 44.044 45.100 0.060 0.000 0.864 124 G HN -0.294 nan 8.290 nan 0.000 0.486 125 P HA 0.568 nan 4.420 nan 0.000 0.286 125 P C -1.085 176.102 177.300 -0.188 0.000 1.292 125 P CA -0.655 62.420 63.100 -0.041 0.000 0.842 125 P CB 2.191 33.805 31.700 -0.143 0.000 1.207 126 A N 1.106 123.874 122.820 -0.087 0.000 2.363 126 A HA 0.533 4.853 4.320 -0.001 0.000 0.296 126 A C -2.007 175.426 177.584 -0.252 0.000 1.237 126 A CA -1.697 50.200 52.037 -0.233 0.000 0.773 126 A CB 0.661 19.593 19.000 -0.112 0.000 1.153 126 A HN 0.218 nan 8.150 nan 0.000 0.473 127 P HA -0.222 nan 4.420 nan 0.000 0.217 127 P C 0.993 178.095 177.300 -0.330 0.000 1.148 127 P CA 1.813 64.728 63.100 -0.308 0.000 0.834 127 P CB 0.213 31.695 31.700 -0.364 0.000 0.783 128 D N -1.231 118.734 120.400 -0.725 0.000 2.219 128 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 128 D C 2.089 178.277 176.300 -0.187 0.000 0.970 128 D CA 1.500 55.165 54.000 -0.558 0.000 0.851 128 D CB -1.373 38.865 40.800 -0.937 0.000 0.943 128 D HN 0.141 nan 8.370 nan 0.000 0.488 129 G N 0.750 109.408 108.800 -0.237 0.000 2.433 129 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.216 129 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.216 129 G C 1.630 176.414 174.900 -0.194 0.000 1.186 129 G CA 0.711 45.619 45.100 -0.320 0.000 0.779 129 G HN 0.221 nan 8.290 nan 0.000 0.543 130 E N 0.804 121.093 120.200 0.150 0.000 2.070 130 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 130 E C 2.567 179.406 176.600 0.397 0.000 1.004 130 E CA 1.645 58.298 56.400 0.421 0.000 0.805 130 E CB -0.234 29.737 29.700 0.451 0.000 0.744 130 E HN 0.827 nan 8.360 nan 0.000 0.451 131 E N -0.839 119.601 120.200 0.400 0.000 2.106 131 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 131 E C 1.756 178.685 176.600 0.547 0.000 0.984 131 E CA 0.985 57.729 56.400 0.573 0.000 0.806 131 E CB -0.500 29.604 29.700 0.673 0.000 0.750 131 E HN 0.380 nan 8.360 nan 0.000 0.458 132 Y N 0.124 120.604 120.300 0.299 0.000 2.200 132 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 132 Y C 2.019 178.042 175.900 0.205 0.000 1.137 132 Y CA 1.239 59.536 58.100 0.329 0.000 1.163 132 Y CB -0.176 38.409 38.460 0.208 0.000 0.988 132 Y HN -0.030 nan 8.280 nan 0.000 0.518 133 F N -0.492 119.618 119.950 0.267 0.000 2.091 133 F HA -0.311 4.216 4.527 -0.001 0.000 0.299 133 F C 2.483 178.243 175.800 -0.067 0.000 1.103 133 F CA 1.177 59.188 58.000 0.019 0.000 1.228 133 F CB -1.356 37.580 39.000 -0.108 0.000 0.984 133 F HN 0.021 nan 8.300 nan 0.000 0.477 134 A N -0.286 122.651 122.820 0.195 0.000 1.877 134 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 134 A C 2.175 179.731 177.584 -0.047 0.000 1.186 134 A CA 1.681 53.673 52.037 -0.076 0.000 0.620 134 A CB -1.171 17.702 19.000 -0.211 0.000 0.822 134 A HN 0.328 nan 8.150 nan 0.000 0.443 135 L N -0.390 120.961 121.223 0.214 0.000 2.056 135 L HA -0.000 4.340 4.340 -0.001 0.000 0.207 135 L C 2.732 179.403 176.870 -0.331 0.000 1.078 135 L CA 1.981 56.800 54.840 -0.034 0.000 0.749 135 L CB -0.769 40.961 42.059 -0.549 0.000 0.901 135 L HN 0.358 nan 8.230 nan 0.000 0.433 136 A N -0.631 122.158 122.820 -0.052 0.000 1.908 136 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 136 A C 2.267 179.902 177.584 0.086 0.000 1.181 136 A CA 2.063 54.191 52.037 0.151 0.000 0.627 136 A CB -0.870 18.356 19.000 0.376 0.000 0.818 136 A HN 0.481 nan 8.150 nan 0.000 0.445 137 L N -2.109 119.084 121.223 -0.051 0.000 2.056 137 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 137 L C 2.475 179.156 176.870 -0.315 0.000 1.078 137 L CA 1.191 55.909 54.840 -0.203 0.000 0.749 137 L CB -0.546 41.292 42.059 -0.368 0.000 0.901 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 F N -0.682 119.097 119.950 -0.285 0.000 2.095 138 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 138 F C 2.325 177.641 175.800 -0.806 0.000 1.104 138 F CA 1.312 58.987 58.000 -0.542 0.000 1.232 138 F CB -0.826 37.977 39.000 -0.328 0.000 0.987 138 F HN -0.055 nan 8.300 nan 0.000 0.475 139 F N 0.205 119.950 119.950 -0.342 0.000 2.126 139 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 139 F C 2.538 177.887 175.800 -0.751 0.000 1.096 139 F CA 0.666 58.428 58.000 -0.396 0.000 1.255 139 F CB -1.736 37.179 39.000 -0.140 0.000 0.997 139 F HN -0.035 nan 8.300 nan 0.000 0.479 140 A N -0.674 121.711 122.820 -0.725 0.000 1.883 140 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 140 A C 2.515 179.636 177.584 -0.773 0.000 1.186 140 A CA 2.212 53.457 52.037 -1.321 0.000 0.624 140 A CB -1.339 16.579 19.000 -1.803 0.000 0.822 140 A HN 0.344 nan 8.150 nan 0.000 0.444 141 S N -0.875 114.585 115.700 -0.401 0.000 2.370 141 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 141 S C 1.831 176.420 174.600 -0.018 0.000 1.033 141 S CA 1.886 60.076 58.200 -0.017 0.000 1.011 141 S CB -0.620 62.583 63.200 0.004 0.000 0.852 141 S HN 0.796 nan 8.310 nan 0.000 0.457 142 H N -0.211 118.736 119.070 -0.205 0.000 2.428 142 H HA 0.150 4.706 4.556 -0.001 0.000 0.296 142 H C 2.634 177.817 175.328 -0.241 0.000 1.062 142 H CA 0.881 56.812 56.048 -0.194 0.000 1.350 142 H CB 0.086 29.730 29.762 -0.197 0.000 1.403 142 H HN 0.293 nan 8.280 nan 0.000 0.533 143 R N -0.012 120.236 120.500 -0.421 0.000 2.075 143 R HA -0.080 4.259 4.340 -0.001 0.000 0.226 143 R C 1.049 177.120 176.300 -0.381 0.000 1.114 143 R CA 1.067 56.762 56.100 -0.675 0.000 0.972 143 R CB 0.196 29.568 30.300 -1.548 0.000 0.869 143 R HN 0.448 nan 8.270 nan 0.000 0.437 144 W N -0.273 120.938 121.300 -0.147 0.000 2.868 144 W HA 0.383 5.042 4.660 -0.001 0.000 0.320 144 W C 0.382 176.910 176.519 0.015 0.000 1.076 144 W CA 0.337 57.629 57.345 -0.088 0.000 1.576 144 W CB -0.039 29.346 29.460 -0.126 0.000 1.030 144 W HN 0.156 nan 8.180 nan 0.000 0.558 145 G N 2.015 110.948 108.800 0.222 0.000 2.722 145 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 145 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 145 G C -0.703 174.370 174.900 0.288 0.000 1.282 145 G CA -0.890 44.331 45.100 0.202 0.000 0.817 145 G HN -0.112 nan 8.290 nan 0.000 0.605 146 D N 0.587 121.105 120.400 0.196 0.000 2.455 146 D HA 0.469 5.109 4.640 -0.001 0.000 0.241 146 D C 1.282 177.590 176.300 0.014 0.000 1.138 146 D CA 1.267 55.325 54.000 0.098 0.000 0.877 146 D CB 0.897 41.732 40.800 0.058 0.000 1.187 146 D HN 0.830 nan 8.370 nan 0.000 0.451 147 G N 1.210 109.927 108.800 -0.139 0.000 2.569 147 G HA2 0.020 3.980 3.960 -0.001 0.000 0.249 147 G HA3 0.020 3.980 3.960 -0.001 0.000 0.249 147 G C 0.573 175.467 174.900 -0.011 0.000 1.216 147 G CA -0.463 44.602 45.100 -0.058 0.000 0.845 147 G HN 0.343 nan 8.290 nan 0.000 0.568 148 D N -0.477 119.932 120.400 0.015 0.000 2.289 148 D HA 0.026 4.666 4.640 -0.001 0.000 0.207 148 D C 0.923 177.245 176.300 0.036 0.000 0.966 148 D CA 0.796 54.808 54.000 0.021 0.000 0.868 148 D CB 0.416 41.225 40.800 0.015 0.000 0.943 148 D HN 0.758 nan 8.370 nan 0.000 0.514 149 E N 0.266 120.513 120.200 0.079 0.000 2.199 149 E HA 0.408 4.758 4.350 -0.001 0.000 0.269 149 E C -0.545 176.128 176.600 0.122 0.000 0.899 149 E CA -0.829 55.631 56.400 0.101 0.000 0.772 149 E CB 1.461 31.238 29.700 0.129 0.000 1.155 149 E HN -0.117 nan 8.360 nan 0.000 0.408 150 Q N 2.365 122.179 119.800 0.024 0.000 2.361 150 Q HA 0.057 4.397 4.340 -0.001 0.000 0.276 150 Q C -1.491 174.408 176.000 -0.169 0.000 1.022 150 Q CA -1.193 54.569 55.803 -0.069 0.000 0.898 150 Q CB 0.467 29.153 28.738 -0.087 0.000 1.246 150 Q HN 0.523 nan 8.270 nan 0.000 0.410 151 P HA 0.062 nan 4.420 nan 0.000 0.254 151 P C -0.447 176.727 177.300 -0.210 0.000 1.494 151 P CA 0.263 63.149 63.100 -0.358 0.000 0.961 151 P CB 0.111 31.475 31.700 -0.561 0.000 1.493 152 F N 0.932 120.917 119.950 0.057 0.000 2.773 152 F HA 0.077 4.604 4.527 -0.001 0.000 0.304 152 F C 1.276 176.705 175.800 -0.619 0.000 1.129 152 F CA -0.355 57.510 58.000 -0.225 0.000 1.378 152 F CB -0.771 38.133 39.000 -0.160 0.000 1.095 152 F HN 0.004 nan 8.300 nan 0.000 0.565 153 N N 0.278 118.886 118.700 -0.153 0.000 2.971 153 N HA -0.110 4.629 4.740 -0.001 0.000 0.294 153 N C 0.532 176.009 175.510 -0.055 0.000 1.210 153 N CA -0.046 52.934 53.050 -0.117 0.000 1.157 153 N CB -0.640 37.829 38.487 -0.030 0.000 1.450 153 N HN 0.209 nan 8.380 nan 0.000 0.527 154 Y N 1.284 121.636 120.300 0.087 0.000 2.081 154 Y HA -0.284 4.266 4.550 -0.001 0.000 0.280 154 Y C 2.762 178.583 175.900 -0.132 0.000 1.163 154 Y CA 1.740 59.822 58.100 -0.030 0.000 1.135 154 Y CB -0.897 37.531 38.460 -0.053 0.000 0.970 154 Y HN 0.528 nan 8.280 nan 0.000 0.498 155 S N -0.324 115.428 115.700 0.088 0.000 2.383 155 S HA -0.195 4.275 4.470 -0.001 0.000 0.227 155 S C 1.749 176.351 174.600 0.002 0.000 1.026 155 S CA 1.377 59.594 58.200 0.028 0.000 0.981 155 S CB -0.502 62.797 63.200 0.165 0.000 0.818 155 S HN 0.579 nan 8.310 nan 0.000 0.472 156 E N 0.827 121.045 120.200 0.029 0.000 2.072 156 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 156 E C 2.527 179.128 176.600 0.002 0.000 0.985 156 E CA 1.169 57.584 56.400 0.026 0.000 0.801 156 E CB -0.121 29.593 29.700 0.023 0.000 0.750 156 E HN 0.525 nan 8.360 nan 0.000 0.452 157 Q N 0.105 119.906 119.800 0.002 0.000 2.084 157 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 157 Q C 2.216 178.187 176.000 -0.048 0.000 0.978 157 Q CA 1.378 57.204 55.803 0.038 0.000 0.844 157 Q CB -0.347 28.481 28.738 0.150 0.000 0.898 157 Q HN 0.246 nan 8.270 nan 0.000 0.426 158 A N 1.401 124.069 122.820 -0.253 0.000 1.858 158 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 158 A C 2.191 179.586 177.584 -0.315 0.000 1.190 158 A CA 1.425 53.145 52.037 -0.528 0.000 0.617 158 A CB -0.492 17.667 19.000 -1.402 0.000 0.827 158 A HN 0.253 nan 8.150 nan 0.000 0.443 159 R N -0.551 119.863 120.500 -0.143 0.000 2.081 159 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 159 R C 2.398 178.767 176.300 0.114 0.000 1.131 159 R CA 1.591 57.747 56.100 0.093 0.000 0.960 159 R CB -0.307 30.098 30.300 0.175 0.000 0.856 159 R HN 0.609 nan 8.270 nan 0.000 0.436 160 K N 0.834 121.280 120.400 0.077 0.000 2.026 160 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 160 K C 2.085 178.798 176.600 0.189 0.000 1.048 160 K CA 1.190 57.544 56.287 0.112 0.000 0.929 160 K CB -0.121 32.417 32.500 0.063 0.000 0.713 160 K HN 0.015 nan 8.250 nan 0.000 0.439 161 L N 1.578 122.904 121.223 0.172 0.000 2.017 161 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 161 L C 1.971 178.998 176.870 0.262 0.000 1.073 161 L CA 1.544 56.543 54.840 0.265 0.000 0.745 161 L CB -0.393 41.851 42.059 0.309 0.000 0.894 161 L HN 0.225 nan 8.230 nan 0.000 0.432 162 L N -1.231 120.085 121.223 0.156 0.000 2.201 162 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 162 L C 2.552 179.586 176.870 0.275 0.000 1.105 162 L CA 1.226 56.171 54.840 0.175 0.000 0.775 162 L CB -0.778 41.261 42.059 -0.035 0.000 0.913 162 L HN 0.471 nan 8.230 nan 0.000 0.440 163 H N 0.167 119.351 119.070 0.191 0.000 2.319 163 H HA -0.169 4.387 4.556 -0.001 0.000 0.299 163 H C 2.162 177.612 175.328 0.203 0.000 1.092 163 H CA 2.318 58.489 56.048 0.205 0.000 1.302 163 H CB -0.062 29.768 29.762 0.114 0.000 1.373 163 H HN 0.093 nan 8.280 nan 0.000 0.497 164 T N -0.530 114.102 114.554 0.130 0.000 2.746 164 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 164 T C 2.385 177.171 174.700 0.143 0.000 1.039 164 T CA 1.338 63.463 62.100 0.041 0.000 1.142 164 T CB -0.843 68.037 68.868 0.019 0.000 0.866 164 T HN 0.504 nan 8.240 nan 0.000 0.444 165 C N 0.957 120.454 119.300 0.330 0.000 2.411 165 C HA -0.002 4.457 4.460 -0.001 0.000 0.279 165 C C 2.837 177.956 174.990 0.214 0.000 1.288 165 C CA 0.293 59.596 59.018 0.475 0.000 1.764 165 C CB -1.099 26.987 27.740 0.576 0.000 1.974 165 C HN 0.375 nan 8.230 nan 0.000 0.498 166 V N -1.332 118.515 119.914 -0.113 0.000 2.575 166 V HA -0.037 4.083 4.120 -0.001 0.000 0.242 166 V C 1.985 177.714 176.094 -0.608 0.000 1.045 166 V CA 1.457 63.413 62.300 -0.574 0.000 1.065 166 V CB -0.614 30.611 31.823 -0.997 0.000 0.717 166 V HN 0.581 nan 8.190 nan 0.000 0.467 167 H N -0.862 117.999 119.070 -0.348 0.000 2.705 167 H HA 0.236 4.791 4.556 -0.001 0.000 0.269 167 H C 0.925 176.134 175.328 -0.198 0.000 0.998 167 H CA -0.292 55.555 56.048 -0.334 0.000 1.193 167 H CB 0.247 29.672 29.762 -0.561 0.000 1.485 167 H HN 0.421 nan 8.280 nan 0.000 0.521 168 N N 0.560 119.232 118.700 -0.047 0.000 2.412 168 N HA -0.016 4.724 4.740 -0.001 0.000 0.254 168 N C 1.007 176.509 175.510 -0.014 0.000 1.232 168 N CA 1.176 54.210 53.050 -0.027 0.000 0.880 168 N CB 0.507 38.997 38.487 0.005 0.000 1.076 168 N HN 0.538 nan 8.380 nan 0.000 0.458 169 G N 2.508 111.274 108.800 -0.056 0.000 2.232 169 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.226 169 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.226 169 G C 0.769 175.650 174.900 -0.032 0.000 0.996 169 G CA 0.268 45.323 45.100 -0.076 0.000 0.626 169 G HN 0.662 nan 8.290 nan 0.000 0.509 170 E N 0.099 120.295 120.200 -0.007 0.000 2.072 170 E HA 0.125 4.474 4.350 -0.001 0.000 0.191 170 E C 2.434 179.035 176.600 0.002 0.000 0.985 170 E CA 1.002 57.409 56.400 0.012 0.000 0.801 170 E CB -0.184 29.544 29.700 0.047 0.000 0.750 170 E HN 0.517 nan 8.360 nan 0.000 0.452 171 G N -0.252 108.545 108.800 -0.005 0.000 3.126 171 G HA2 0.351 4.311 3.960 -0.001 0.000 0.224 171 G HA3 0.351 4.311 3.960 -0.001 0.000 0.224 171 G C 0.244 175.125 174.900 -0.031 0.000 1.142 171 G CA 0.343 45.436 45.100 -0.012 0.000 0.759 171 G HN 0.322 nan 8.290 nan 0.000 0.550 172 G N -0.121 108.648 108.800 -0.051 0.000 2.731 172 G HA2 0.540 4.499 3.960 -0.001 0.000 0.309 172 G HA3 0.540 4.499 3.960 -0.001 0.000 0.309 172 G C -2.191 172.645 174.900 -0.107 0.000 1.273 172 G CA -0.264 44.793 45.100 -0.072 0.000 0.798 172 G HN -0.140 nan 8.290 nan 0.000 0.509 173 P HA 0.198 nan 4.420 nan 0.000 0.249 173 P C 1.052 178.131 177.300 -0.369 0.000 1.229 173 P CA 0.558 63.547 63.100 -0.185 0.000 0.788 173 P CB 0.360 31.986 31.700 -0.124 0.000 1.072 174 G N -0.206 108.401 108.800 -0.323 0.000 2.653 174 G HA2 0.260 4.220 3.960 -0.001 0.000 0.265 174 G HA3 0.260 4.220 3.960 -0.001 0.000 0.265 174 G C -1.080 173.502 174.900 -0.530 0.000 1.237 174 G CA -0.217 44.672 45.100 -0.352 0.000 0.946 174 G HN 0.258 nan 8.290 nan 0.000 0.522 175 H N -0.450 118.695 119.070 0.125 0.000 2.851 175 H HA 0.437 4.993 4.556 -0.001 0.000 0.372 175 H C -2.262 173.198 175.328 0.220 0.000 1.158 175 H CA -1.361 54.767 56.048 0.134 0.000 1.159 175 H CB 2.682 32.511 29.762 0.111 0.000 1.757 175 H HN 0.364 nan 8.280 nan 0.000 0.546 176 P HA 0.089 nan 4.420 nan 0.000 0.276 176 P C -0.082 177.356 177.300 0.230 0.000 1.252 176 P CA -0.314 62.937 63.100 0.251 0.000 0.802 176 P CB 1.423 33.187 31.700 0.107 0.000 1.035 177 M N -1.269 118.496 119.600 0.276 0.000 2.502 177 M HA 0.128 4.608 4.480 -0.001 0.000 0.243 177 M C 0.326 176.594 176.300 -0.055 0.000 1.130 177 M CA 0.875 56.216 55.300 0.069 0.000 1.055 177 M CB 0.230 32.864 32.600 0.057 0.000 1.457 177 M HN 0.331 nan 8.290 nan 0.000 0.488 178 W N 1.341 122.638 121.300 -0.004 0.000 2.632 178 W HA 0.304 4.964 4.660 -0.001 0.000 0.328 178 W C -0.215 176.287 176.519 -0.028 0.000 1.044 178 W CA -0.997 56.344 57.345 -0.007 0.000 1.225 178 W CB 0.863 30.361 29.460 0.064 0.000 1.396 178 W HN -0.043 nan 8.180 nan 0.000 0.499 179 N N 3.011 121.765 118.700 0.091 0.000 2.452 179 N HA 0.012 4.752 4.740 -0.001 0.000 0.266 179 N C 1.052 176.600 175.510 0.063 0.000 1.175 179 N CA 0.409 53.467 53.050 0.014 0.000 0.945 179 N CB 0.880 39.259 38.487 -0.181 0.000 1.063 179 N HN 0.321 nan 8.380 nan 0.000 0.472 180 R N 2.547 123.072 120.500 0.041 0.000 2.189 180 R HA -0.042 4.298 4.340 -0.001 0.000 0.218 180 R C 0.519 176.844 176.300 0.041 0.000 1.074 180 R CA 0.742 56.873 56.100 0.052 0.000 0.991 180 R CB 0.035 30.307 30.300 -0.046 0.000 0.883 180 R HN 0.658 nan 8.270 nan 0.000 0.457 181 D N 0.724 121.116 120.400 -0.013 0.000 2.149 181 D HA -0.095 4.544 4.640 -0.001 0.000 0.206 181 D C 1.325 177.586 176.300 -0.066 0.000 0.967 181 D CA 1.175 55.155 54.000 -0.033 0.000 0.848 181 D CB -0.128 40.648 40.800 -0.039 0.000 0.998 181 D HN 0.314 nan 8.370 nan 0.000 0.474 182 N N 0.186 118.809 118.700 -0.129 0.000 2.299 182 N HA -0.039 4.701 4.740 -0.001 0.000 0.187 182 N C 0.077 175.499 175.510 -0.147 0.000 1.099 182 N CA 0.167 53.113 53.050 -0.172 0.000 0.867 182 N CB 0.250 38.553 38.487 -0.306 0.000 0.974 182 N HN -0.191 nan 8.380 nan 0.000 0.477 183 K N -0.797 119.552 120.400 -0.086 0.000 3.209 183 K HA -0.134 4.186 4.320 -0.001 0.000 0.289 183 K C -1.005 175.624 176.600 0.049 0.000 1.191 183 K CA 0.706 56.941 56.287 -0.086 0.000 0.851 183 K CB -2.087 30.220 32.500 -0.321 0.000 1.242 183 K HN 0.377 nan 8.250 nan 0.000 0.480 184 L N 0.612 121.823 121.223 -0.021 0.000 2.309 184 L HA 0.449 4.788 4.340 -0.001 0.000 0.282 184 L C 0.835 177.543 176.870 -0.270 0.000 1.036 184 L CA -1.015 53.789 54.840 -0.059 0.000 0.806 184 L CB 1.214 43.131 42.059 -0.237 0.000 1.220 184 L HN 0.141 nan 8.230 nan 0.000 0.429 185 I N 3.065 123.248 120.570 -0.645 0.000 2.752 185 I HA -0.021 4.148 4.170 -0.001 0.000 0.287 185 I C 0.152 175.951 176.117 -0.530 0.000 1.188 185 I CA 0.166 60.731 61.300 -1.224 0.000 1.427 185 I CB 0.404 37.664 38.000 -1.234 0.000 1.365 185 I HN 0.631 nan 8.210 nan 0.000 0.585 186 K N 6.076 126.195 120.400 -0.468 0.000 2.087 186 K HA 0.142 4.462 4.320 -0.001 0.000 0.255 186 K C 0.320 176.763 176.600 -0.261 0.000 0.988 186 K CA -0.534 55.600 56.287 -0.256 0.000 0.915 186 K CB 1.066 33.426 32.500 -0.234 0.000 1.043 186 K HN 0.522 nan 8.250 nan 0.000 0.457 187 F N 2.529 122.158 119.950 -0.535 0.000 2.102 187 F HA 0.009 4.536 4.527 -0.001 0.000 0.298 187 F C 0.602 176.155 175.800 -0.411 0.000 1.105 187 F CA 1.013 58.648 58.000 -0.609 0.000 1.239 187 F CB 0.206 38.549 39.000 -1.096 0.000 0.991 187 F HN 0.430 nan 8.300 nan 0.000 0.474 188 I N -4.810 115.267 120.570 -0.822 0.000 3.095 188 I HA 0.380 4.550 4.170 -0.001 0.000 0.310 188 I C -2.393 173.485 176.117 -0.398 0.000 1.196 188 I CA -2.353 58.523 61.300 -0.706 0.000 0.985 188 I CB 1.416 38.927 38.000 -0.815 0.000 1.250 188 I HN -0.391 nan 8.210 nan 0.000 0.446 189 P HA -0.153 nan 4.420 nan 0.000 0.219 189 P C 0.765 178.052 177.300 -0.022 0.000 1.146 189 P CA 1.308 64.370 63.100 -0.064 0.000 0.808 189 P CB 0.021 31.795 31.700 0.123 0.000 0.779 190 E N -0.361 119.816 120.200 -0.040 0.000 2.474 190 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 190 E C 0.560 177.078 176.600 -0.137 0.000 1.039 190 E CA 0.092 56.438 56.400 -0.089 0.000 0.881 190 E CB -0.450 29.274 29.700 0.039 0.000 0.970 190 E HN 0.138 nan 8.360 nan 0.000 0.486 191 V N -1.656 118.143 119.914 -0.191 0.000 3.096 191 V HA 0.496 4.616 4.120 -0.001 0.000 0.319 191 V C -0.058 175.912 176.094 -0.207 0.000 1.103 191 V CA -0.942 61.230 62.300 -0.214 0.000 1.016 191 V CB 2.033 33.613 31.823 -0.405 0.000 1.090 191 V HN -0.086 nan 8.190 nan 0.000 0.449 192 E N 2.091 122.205 120.200 -0.144 0.000 3.659 192 E HA 0.396 4.745 4.350 -0.001 0.000 0.217 192 E C -1.025 175.238 176.600 -0.562 0.000 1.141 192 E CA 0.135 56.443 56.400 -0.153 0.000 1.340 192 E CB 0.652 30.398 29.700 0.076 0.000 1.295 192 E HN 0.744 nan 8.360 nan 0.000 0.434 193 F N -2.345 117.262 119.950 -0.573 0.000 2.754 193 F HA 0.776 5.303 4.527 -0.001 0.000 0.320 193 F C -0.246 175.349 175.800 -0.342 0.000 1.156 193 F CA -1.161 56.452 58.000 -0.646 0.000 0.950 193 F CB 1.220 40.010 39.000 -0.350 0.000 1.388 193 F HN -0.199 nan 8.300 nan 0.000 0.485 194 S N -0.874 114.852 115.700 0.043 0.000 2.851 194 S HA 0.565 5.035 4.470 -0.001 0.000 0.317 194 S C -2.316 172.320 174.600 0.060 0.000 1.144 194 S CA -0.456 57.773 58.200 0.047 0.000 0.862 194 S CB 1.618 64.946 63.200 0.213 0.000 1.259 194 S HN 0.928 nan 8.310 nan 0.000 0.564 195 D N 0.303 120.715 120.400 0.020 0.000 2.479 195 D HA 0.406 5.046 4.640 -0.001 0.000 0.246 195 D C -2.263 174.159 176.300 0.204 0.000 1.336 195 D CA -1.734 52.216 54.000 -0.084 0.000 0.967 195 D CB 1.860 42.211 40.800 -0.748 0.000 1.275 195 D HN 0.042 nan 8.370 nan 0.000 0.577 196 P HA -0.192 nan 4.420 nan 0.000 0.217 196 P C 1.443 178.993 177.300 0.417 0.000 1.151 196 P CA 1.545 64.871 63.100 0.377 0.000 0.849 196 P CB 0.199 32.008 31.700 0.182 0.000 0.787 197 S N -2.650 113.245 115.700 0.325 0.000 2.469 197 S HA -0.179 4.291 4.470 -0.001 0.000 0.238 197 S C 1.631 176.522 174.600 0.486 0.000 0.998 197 S CA 0.856 59.273 58.200 0.361 0.000 0.957 197 S CB -1.350 62.047 63.200 0.328 0.000 0.764 197 S HN 0.067 nan 8.310 nan 0.000 0.514 198 Y N 1.535 121.982 120.300 0.245 0.000 2.544 198 Y HA 0.231 4.780 4.550 -0.001 0.000 0.286 198 Y C 1.159 177.095 175.900 0.059 0.000 1.141 198 Y CA -0.804 57.366 58.100 0.116 0.000 1.299 198 Y CB -0.748 37.712 38.460 -0.000 0.000 1.030 198 Y HN 0.425 nan 8.280 nan 0.000 0.543 199 H N 1.239 120.502 119.070 0.321 0.000 2.944 199 H HA 0.238 4.794 4.556 -0.001 0.000 0.278 199 H C -0.252 175.108 175.328 0.054 0.000 1.083 199 H CA 0.203 56.420 56.048 0.281 0.000 1.479 199 H CB 0.441 30.393 29.762 0.317 0.000 1.486 199 H HN 0.064 nan 8.280 nan 0.000 0.493 200 L N 6.808 127.890 121.223 -0.235 0.000 2.556 200 L HA 0.188 4.527 4.340 -0.001 0.000 0.243 200 L C -1.609 174.566 176.870 -1.158 0.000 1.331 200 L CA -1.605 52.781 54.840 -0.756 0.000 0.927 200 L CB 1.438 42.708 42.059 -1.315 0.000 1.219 200 L HN 0.357 nan 8.230 nan 0.000 0.490 201 P HA -0.223 nan 4.420 nan 0.000 0.218 201 P C 1.296 178.408 177.300 -0.314 0.000 1.148 201 P CA 1.560 64.472 63.100 -0.312 0.000 0.822 201 P CB -0.105 31.582 31.700 -0.021 0.000 0.784 202 H N -1.598 117.311 119.070 -0.268 0.000 2.421 202 H HA -0.042 4.513 4.556 -0.001 0.000 0.298 202 H C 1.797 177.168 175.328 0.071 0.000 1.087 202 H CA 0.825 56.870 56.048 -0.006 0.000 1.330 202 H CB -1.534 28.411 29.762 0.305 0.000 1.388 202 H HN 0.067 nan 8.280 nan 0.000 0.526 203 F N 1.522 120.952 119.950 -0.867 0.000 2.146 203 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 203 F C 2.265 177.363 175.800 -1.169 0.000 1.096 203 F CA 0.563 57.981 58.000 -0.971 0.000 1.275 203 F CB -0.936 37.407 39.000 -1.095 0.000 1.008 203 F HN 0.066 nan 8.300 nan 0.000 0.480 204 Y N 0.353 120.318 120.300 -0.558 0.000 2.242 204 Y HA -0.130 4.419 4.550 -0.001 0.000 0.291 204 Y C 2.295 178.005 175.900 -0.317 0.000 1.137 204 Y CA 0.276 58.149 58.100 -0.379 0.000 1.181 204 Y CB -1.517 37.007 38.460 0.107 0.000 0.989 204 Y HN 0.111 nan 8.280 nan 0.000 0.527 205 E N 0.448 120.457 120.200 -0.318 0.000 2.097 205 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 205 E C 2.284 178.611 176.600 -0.456 0.000 1.000 205 E CA 1.280 57.390 56.400 -0.485 0.000 0.804 205 E CB -0.569 28.472 29.700 -1.099 0.000 0.740 205 E HN 0.480 nan 8.360 nan 0.000 0.454 206 L N -0.080 120.833 121.223 -0.517 0.000 2.109 206 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 206 L C 2.458 178.936 176.870 -0.654 0.000 1.086 206 L CA 0.629 55.004 54.840 -0.776 0.000 0.760 206 L CB -0.427 41.147 42.059 -0.807 0.000 0.910 206 L HN 0.021 nan 8.230 nan 0.000 0.437 207 F N 0.552 120.205 119.950 -0.496 0.000 2.216 207 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 207 F C 2.948 178.556 175.800 -0.321 0.000 1.085 207 F CA 1.153 58.831 58.000 -0.536 0.000 1.326 207 F CB -1.462 36.887 39.000 -1.085 0.000 1.027 207 F HN 0.195 nan 8.300 nan 0.000 0.497 208 S N -0.401 115.300 115.700 0.001 0.000 2.515 208 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 208 S C 1.724 176.322 174.600 -0.003 0.000 0.987 208 S CA 0.651 58.915 58.200 0.106 0.000 0.936 208 S CB -0.644 62.600 63.200 0.074 0.000 0.766 208 S HN 0.437 nan 8.310 nan 0.000 0.528 209 L N -1.762 119.338 121.223 -0.206 0.000 2.408 209 L HA 0.309 4.649 4.340 -0.001 0.000 0.215 209 L C 1.862 178.748 176.870 0.027 0.000 1.081 209 L CA 0.151 54.873 54.840 -0.196 0.000 0.840 209 L CB -0.111 41.637 42.059 -0.518 0.000 1.002 209 L HN 0.388 nan 8.230 nan 0.000 0.468 210 W N 0.012 121.227 121.300 -0.141 0.000 2.865 210 W HA 0.444 5.104 4.660 -0.001 0.000 0.300 210 W C 1.135 177.564 176.519 -0.149 0.000 1.096 210 W CA -0.750 56.402 57.345 -0.322 0.000 1.524 210 W CB -0.521 28.357 29.460 -0.970 0.000 0.991 210 W HN -0.129 nan 8.180 nan 0.000 0.571 211 A N 1.733 124.663 122.820 0.183 0.000 2.325 211 A HA 0.204 4.524 4.320 -0.001 0.000 0.260 211 A C 0.697 178.462 177.584 0.303 0.000 1.133 211 A CA -0.111 52.113 52.037 0.312 0.000 0.801 211 A CB -0.170 18.992 19.000 0.270 0.000 1.092 211 A HN 0.045 nan 8.150 nan 0.000 0.504 212 N N 0.641 119.518 118.700 0.296 0.000 2.356 212 N HA -0.030 4.710 4.740 -0.001 0.000 0.252 212 N C 1.061 176.706 175.510 0.225 0.000 1.241 212 N CA 0.380 53.568 53.050 0.230 0.000 0.861 212 N CB 0.361 38.972 38.487 0.207 0.000 1.075 212 N HN 0.689 nan 8.380 nan 0.000 0.461 213 E N 1.444 121.748 120.200 0.173 0.000 2.118 213 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 213 E C 1.228 177.921 176.600 0.155 0.000 0.992 213 E CA 1.266 57.760 56.400 0.157 0.000 0.804 213 E CB 0.058 29.830 29.700 0.119 0.000 0.741 213 E HN 0.730 nan 8.360 nan 0.000 0.458 214 E N 0.669 120.954 120.200 0.142 0.000 2.333 214 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 214 E C 0.772 177.471 176.600 0.165 0.000 1.007 214 E CA 1.173 57.652 56.400 0.131 0.000 0.845 214 E CB 0.082 29.842 29.700 0.099 0.000 0.766 214 E HN 0.128 nan 8.360 nan 0.000 0.507 215 D N 0.201 120.733 120.400 0.219 0.000 2.398 215 D HA 0.108 4.748 4.640 -0.001 0.000 0.210 215 D C 1.393 177.885 176.300 0.320 0.000 1.094 215 D CA -0.082 54.047 54.000 0.216 0.000 0.839 215 D CB 0.152 41.098 40.800 0.244 0.000 0.963 215 D HN 0.168 nan 8.370 nan 0.000 0.506 216 R N 0.356 121.036 120.500 0.300 0.000 2.096 216 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 216 R C 2.041 178.470 176.300 0.215 0.000 1.127 216 R CA 0.741 57.020 56.100 0.300 0.000 0.968 216 R CB -0.144 30.279 30.300 0.206 0.000 0.861 216 R HN 0.043 nan 8.270 nan 0.000 0.440 217 V N 0.875 120.877 119.914 0.146 0.000 2.307 217 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 217 V C 1.946 178.066 176.094 0.042 0.000 1.045 217 V CA 1.761 64.110 62.300 0.083 0.000 1.024 217 V CB -0.585 31.276 31.823 0.065 0.000 0.651 217 V HN 0.225 nan 8.190 nan 0.000 0.449 218 F N -0.033 119.848 119.950 -0.115 0.000 2.091 218 F HA -0.267 4.259 4.527 -0.001 0.000 0.299 218 F C 2.027 177.632 175.800 -0.325 0.000 1.103 218 F CA 1.967 59.792 58.000 -0.293 0.000 1.228 218 F CB -0.413 38.288 39.000 -0.499 0.000 0.984 218 F HN 0.172 nan 8.300 nan 0.000 0.477 219 W N 0.879 122.171 121.300 -0.013 0.000 2.402 219 W HA -0.112 4.547 4.660 -0.001 0.000 0.286 219 W C 2.653 179.074 176.519 -0.162 0.000 1.221 219 W CA 1.255 58.529 57.345 -0.118 0.000 1.257 219 W CB -0.385 29.140 29.460 0.108 0.000 1.120 219 W HN -0.047 nan 8.180 nan 0.000 0.551 220 K N 1.098 121.547 120.400 0.081 0.000 2.057 220 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 220 K C 1.608 178.158 176.600 -0.083 0.000 1.049 220 K CA 1.849 58.130 56.287 -0.009 0.000 0.931 220 K CB -0.184 32.310 32.500 -0.010 0.000 0.714 220 K HN 0.154 nan 8.250 nan 0.000 0.440 221 E N -0.125 119.967 120.200 -0.180 0.000 2.106 221 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 221 E C 1.929 178.367 176.600 -0.270 0.000 0.984 221 E CA 0.984 57.247 56.400 -0.229 0.000 0.806 221 E CB -0.076 29.456 29.700 -0.280 0.000 0.750 221 E HN 0.432 nan 8.360 nan 0.000 0.458 222 A N 1.479 124.035 122.820 -0.440 0.000 1.930 222 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 222 A C 2.392 180.059 177.584 0.138 0.000 1.175 222 A CA 1.453 53.313 52.037 -0.296 0.000 0.627 222 A CB -0.581 18.038 19.000 -0.635 0.000 0.815 222 A HN 0.284 nan 8.150 nan 0.000 0.443 223 A N -0.026 122.912 122.820 0.196 0.000 1.883 223 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 223 A C 2.000 179.635 177.584 0.085 0.000 1.186 223 A CA 2.281 54.443 52.037 0.208 0.000 0.624 223 A CB -0.527 18.488 19.000 0.027 0.000 0.822 223 A HN 0.544 nan 8.150 nan 0.000 0.444 224 E N 0.204 120.408 120.200 0.008 0.000 2.072 224 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 224 E C 2.012 178.615 176.600 0.004 0.000 0.985 224 E CA 1.643 58.033 56.400 -0.017 0.000 0.801 224 E CB -0.542 29.133 29.700 -0.043 0.000 0.750 224 E HN 0.450 nan 8.360 nan 0.000 0.452 225 A N -0.051 122.775 122.820 0.011 0.000 1.908 225 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 225 A C 2.481 180.134 177.584 0.115 0.000 1.181 225 A CA 2.030 54.084 52.037 0.029 0.000 0.627 225 A CB -0.852 18.141 19.000 -0.012 0.000 0.818 225 A HN 0.302 nan 8.150 nan 0.000 0.445 226 S N -0.804 115.031 115.700 0.224 0.000 2.383 226 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 226 S C 2.090 176.784 174.600 0.157 0.000 1.026 226 S CA 1.153 59.566 58.200 0.355 0.000 0.981 226 S CB -0.281 63.283 63.200 0.606 0.000 0.818 226 S HN 0.591 nan 8.310 nan 0.000 0.472 227 R N 0.978 121.513 120.500 0.058 0.000 2.081 227 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 227 R C 2.145 178.325 176.300 -0.199 0.000 1.131 227 R CA 1.064 57.116 56.100 -0.080 0.000 0.960 227 R CB -0.253 30.000 30.300 -0.079 0.000 0.856 227 R HN 0.324 nan 8.270 nan 0.000 0.436 228 E N 0.061 120.195 120.200 -0.111 0.000 2.106 228 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 228 E C 1.712 178.247 176.600 -0.109 0.000 0.984 228 E CA 1.007 57.324 56.400 -0.138 0.000 0.806 228 E CB -0.311 29.352 29.700 -0.061 0.000 0.750 228 E HN 0.357 nan 8.360 nan 0.000 0.458 229 Y N 1.422 121.622 120.300 -0.165 0.000 2.200 229 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 229 Y C 2.185 177.967 175.900 -0.197 0.000 1.137 229 Y CA 1.199 59.198 58.100 -0.168 0.000 1.163 229 Y CB -0.354 37.975 38.460 -0.219 0.000 0.988 229 Y HN -0.066 nan 8.280 nan 0.000 0.518 230 L N 0.048 121.128 121.223 -0.238 0.000 2.127 230 L HA -0.269 4.071 4.340 -0.001 0.000 0.211 230 L C 2.359 179.058 176.870 -0.284 0.000 1.089 230 L CA 1.640 56.329 54.840 -0.251 0.000 0.757 230 L CB -0.542 41.442 42.059 -0.125 0.000 0.899 230 L HN 0.173 nan 8.230 nan 0.000 0.434 231 K N 0.483 120.556 120.400 -0.545 0.000 2.097 231 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 231 K C 1.992 178.536 176.600 -0.094 0.000 1.049 231 K CA 1.754 57.771 56.287 -0.450 0.000 0.933 231 K CB -0.240 31.865 32.500 -0.657 0.000 0.717 231 K HN 0.487 nan 8.250 nan 0.000 0.442 232 I N -3.082 117.382 120.570 -0.177 0.000 3.226 232 I HA 0.098 4.268 4.170 -0.001 0.000 0.277 232 I C 2.067 178.083 176.117 -0.168 0.000 1.243 232 I CA 0.656 61.878 61.300 -0.131 0.000 1.459 232 I CB -0.020 37.920 38.000 -0.100 0.000 1.093 232 I HN -0.127 nan 8.210 nan 0.000 0.453 233 A N 0.577 123.226 122.820 -0.286 0.000 2.021 233 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 233 A C 1.226 178.781 177.584 -0.048 0.000 1.163 233 A CA 0.269 52.150 52.037 -0.260 0.000 0.676 233 A CB -0.773 17.932 19.000 -0.491 0.000 0.818 233 A HN 0.566 nan 8.150 nan 0.000 0.453 234 C N 1.281 120.609 119.300 0.046 0.000 2.514 234 C HA 0.288 4.748 4.460 -0.001 0.000 0.392 234 C C 0.677 175.721 174.990 0.091 0.000 1.294 234 C CA -0.779 58.314 59.018 0.124 0.000 1.957 234 C CB -0.902 26.977 27.740 0.231 0.000 2.541 234 C HN 0.570 nan 8.230 nan 0.000 0.569 235 H N 6.126 125.188 119.070 -0.014 0.000 3.034 235 H HA 0.011 4.567 4.556 -0.001 0.000 0.324 235 H C -1.284 174.017 175.328 -0.045 0.000 1.015 235 H CA -0.389 55.633 56.048 -0.043 0.000 1.429 235 H CB 1.142 30.845 29.762 -0.099 0.000 1.429 235 H HN 0.498 nan 8.280 nan 0.000 0.585 236 P HA -0.107 nan 4.420 nan 0.000 0.223 236 P C 0.676 177.949 177.300 -0.045 0.000 1.151 236 P CA 0.954 63.965 63.100 -0.149 0.000 0.787 236 P CB 0.617 32.205 31.700 -0.187 0.000 0.788 237 E N -0.464 119.797 120.200 0.101 0.000 2.132 237 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 237 E C 2.026 178.658 176.600 0.054 0.000 0.951 237 E CA 1.726 58.201 56.400 0.124 0.000 0.843 237 E CB -1.128 28.680 29.700 0.181 0.000 0.807 237 E HN 0.358 nan 8.360 nan 0.000 0.467 238 T N -2.778 111.805 114.554 0.048 0.000 3.057 238 T HA 0.261 4.611 4.350 -0.001 0.000 0.254 238 T C 1.614 176.147 174.700 -0.278 0.000 1.094 238 T CA 0.904 62.841 62.100 -0.271 0.000 1.088 238 T CB 0.319 68.759 68.868 -0.714 0.000 0.934 238 T HN 0.260 nan 8.240 nan 0.000 0.497 239 G N 1.531 110.251 108.800 -0.132 0.000 2.184 239 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 239 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 239 G C 0.004 174.828 174.900 -0.128 0.000 0.975 239 G CA 0.301 45.326 45.100 -0.125 0.000 0.642 239 G HN 0.652 nan 8.290 nan 0.000 0.536 240 L N 0.904 121.975 121.223 -0.254 0.000 2.367 240 L HA 0.593 4.933 4.340 -0.001 0.000 0.275 240 L C 0.904 177.819 176.870 0.074 0.000 1.129 240 L CA 0.034 54.700 54.840 -0.290 0.000 0.839 240 L CB 1.203 42.871 42.059 -0.651 0.000 1.133 240 L HN 0.328 nan 8.230 nan 0.000 0.453 241 A N 6.119 129.119 122.820 0.299 0.000 2.312 241 A HA 0.800 5.119 4.320 -0.001 0.000 0.326 241 A C -2.402 175.370 177.584 0.314 0.000 1.172 241 A CA -1.662 50.535 52.037 0.266 0.000 0.821 241 A CB 0.801 19.944 19.000 0.238 0.000 1.166 241 A HN 0.442 nan 8.150 nan 0.000 0.493 242 P HA 0.177 nan 4.420 nan 0.000 0.274 242 P C 0.136 177.482 177.300 0.078 0.000 1.246 242 P CA -0.081 63.085 63.100 0.110 0.000 0.795 242 P CB 0.947 32.657 31.700 0.015 0.000 1.006 243 E N -0.030 120.170 120.200 0.001 0.000 2.028 243 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 243 E C 0.032 176.698 176.600 0.110 0.000 0.988 243 E CA 1.519 57.915 56.400 -0.006 0.000 0.799 243 E CB -0.209 29.436 29.700 -0.090 0.000 0.755 243 E HN 0.474 nan 8.360 nan 0.000 0.447 244 Y N -0.866 119.340 120.300 -0.156 0.000 2.468 244 Y HA 0.654 5.204 4.550 -0.001 0.000 0.342 244 Y C -0.058 175.697 175.900 -0.242 0.000 1.021 244 Y CA -2.098 55.855 58.100 -0.244 0.000 1.079 244 Y CB 1.734 39.931 38.460 -0.439 0.000 1.226 244 Y HN -0.114 nan 8.280 nan 0.000 0.460 245 A N 1.577 124.407 122.820 0.016 0.000 2.549 245 A HA 0.716 5.035 4.320 -0.001 0.000 0.297 245 A C -1.774 175.791 177.584 -0.031 0.000 1.061 245 A CA -0.788 51.210 52.037 -0.064 0.000 0.690 245 A CB 0.801 19.852 19.000 0.084 0.000 1.287 245 A HN 0.563 nan 8.150 nan 0.000 0.402 246 Y N 0.107 120.459 120.300 0.086 0.000 2.335 246 Y HA 0.180 4.729 4.550 -0.001 0.000 0.348 246 Y C 1.315 177.359 175.900 0.240 0.000 1.280 246 Y CA 0.689 58.827 58.100 0.064 0.000 1.504 246 Y CB 0.091 38.559 38.460 0.013 0.000 1.366 246 Y HN 0.710 nan 8.280 nan 0.000 0.621 247 Y N 0.520 121.053 120.300 0.388 0.000 2.333 247 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 247 Y C 1.905 178.009 175.900 0.340 0.000 1.144 247 Y CA 1.304 59.571 58.100 0.279 0.000 1.228 247 Y CB -1.002 37.539 38.460 0.135 0.000 0.985 247 Y HN 0.630 nan 8.280 nan 0.000 0.542 248 D N -1.827 118.821 120.400 0.413 0.000 2.378 248 D HA 0.087 4.727 4.640 -0.001 0.000 0.227 248 D C 1.971 178.398 176.300 0.212 0.000 1.012 248 D CA 0.965 55.123 54.000 0.262 0.000 0.905 248 D CB -0.349 40.548 40.800 0.162 0.000 0.895 248 D HN 0.326 nan 8.370 nan 0.000 0.532 249 G N -0.294 108.663 108.800 0.261 0.000 2.241 249 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 249 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 249 G C 0.570 175.486 174.900 0.026 0.000 0.998 249 G CA 0.476 45.582 45.100 0.009 0.000 0.621 249 G HN 0.848 nan 8.290 nan 0.000 0.519 250 T N 0.127 114.758 114.554 0.129 0.000 2.899 250 T HA 0.590 4.940 4.350 -0.001 0.000 0.295 250 T C -2.358 172.398 174.700 0.093 0.000 1.033 250 T CA -1.253 60.921 62.100 0.123 0.000 1.084 250 T CB 1.968 70.931 68.868 0.158 0.000 0.979 250 T HN 0.104 nan 8.240 nan 0.000 0.532 251 P HA 0.198 nan 4.420 nan 0.000 0.268 251 P C -0.546 176.591 177.300 -0.270 0.000 1.205 251 P CA -0.347 62.689 63.100 -0.107 0.000 0.771 251 P CB 0.278 31.930 31.700 -0.080 0.000 0.858 252 N N 2.429 120.791 118.700 -0.564 0.000 2.500 252 N HA 0.064 4.803 4.740 -0.001 0.000 0.236 252 N C -0.385 174.864 175.510 -0.435 0.000 1.022 252 N CA 0.011 52.569 53.050 -0.820 0.000 0.935 252 N CB -0.192 37.469 38.487 -1.377 0.000 1.147 252 N HN 0.182 nan 8.380 nan 0.000 0.512 253 D N 2.246 122.481 120.400 -0.275 0.000 2.424 253 D HA 0.115 4.755 4.640 -0.001 0.000 0.220 253 D C 0.789 177.001 176.300 -0.146 0.000 1.150 253 D CA 0.088 53.940 54.000 -0.248 0.000 0.831 253 D CB 0.395 41.056 40.800 -0.232 0.000 0.981 253 D HN 0.577 nan 8.370 nan 0.000 0.500 254 E N 0.048 120.168 120.200 -0.134 0.000 2.171 254 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 254 E C 0.889 177.466 176.600 -0.038 0.000 0.997 254 E CA 0.865 57.225 56.400 -0.067 0.000 0.810 254 E CB 0.269 29.928 29.700 -0.069 0.000 0.738 254 E HN 0.064 nan 8.360 nan 0.000 0.467 255 K N -1.135 119.247 120.400 -0.030 0.000 2.592 255 K HA 0.196 4.515 4.320 -0.001 0.000 0.203 255 K C 0.476 177.031 176.600 -0.076 0.000 1.070 255 K CA 0.495 56.795 56.287 0.022 0.000 1.062 255 K CB 1.554 34.137 32.500 0.140 0.000 0.814 255 K HN 0.224 nan 8.250 nan 0.000 0.502 256 G N 1.022 109.716 108.800 -0.177 0.000 2.157 256 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.239 256 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.239 256 G C 0.314 174.878 174.900 -0.561 0.000 0.982 256 G CA -0.140 44.762 45.100 -0.329 0.000 0.650 256 G HN 0.354 nan 8.290 nan 0.000 0.527 257 Y N 0.802 120.780 120.300 -0.536 0.000 2.495 257 Y HA 0.387 4.937 4.550 -0.001 0.000 0.293 257 Y C 2.321 177.848 175.900 -0.621 0.000 1.186 257 Y CA 0.560 58.216 58.100 -0.740 0.000 1.266 257 Y CB 0.586 38.126 38.460 -1.534 0.000 1.101 257 Y HN 0.266 nan 8.280 nan 0.000 0.517 258 G N -1.043 107.406 108.800 -0.584 0.000 3.181 258 G HA2 0.013 3.973 3.960 -0.001 0.000 0.219 258 G HA3 0.013 3.973 3.960 -0.001 0.000 0.219 258 G C 0.315 174.857 174.900 -0.596 0.000 1.182 258 G CA 0.054 44.801 45.100 -0.588 0.000 0.791 258 G HN 0.261 nan 8.290 nan 0.000 0.537 259 H N -1.423 117.614 119.070 -0.056 0.000 2.824 259 H HA 0.352 4.908 4.556 -0.001 0.000 0.345 259 H C -1.175 174.246 175.328 0.155 0.000 1.252 259 H CA -1.671 54.411 56.048 0.057 0.000 1.246 259 H CB 1.026 30.770 29.762 -0.030 0.000 1.908 259 H HN -0.049 nan 8.280 nan 0.000 0.601 260 F N 1.875 122.007 119.950 0.303 0.000 2.404 260 F HA 0.347 4.873 4.527 -0.001 0.000 0.359 260 F C -1.045 175.039 175.800 0.474 0.000 1.134 260 F CA -0.037 58.164 58.000 0.335 0.000 1.160 260 F CB -0.316 38.892 39.000 0.348 0.000 1.186 260 F HN 0.350 nan 8.300 nan 0.000 0.526 261 F N 1.973 121.667 119.950 -0.426 0.000 3.262 261 F HA 0.178 4.705 4.527 -0.001 0.000 0.327 261 F C 1.453 176.628 175.800 -1.041 0.000 1.206 261 F CA -0.491 57.219 58.000 -0.483 0.000 0.930 261 F CB 0.812 39.633 39.000 -0.298 0.000 1.513 261 F HN 0.149 nan 8.300 nan 0.000 0.519 262 S N 0.613 115.650 115.700 -1.105 0.000 2.378 262 S HA -0.270 4.199 4.470 -0.001 0.000 0.229 262 S C 1.417 175.637 174.600 -0.633 0.000 1.052 262 S CA 2.230 59.785 58.200 -1.075 0.000 1.084 262 S CB -0.918 61.926 63.200 -0.594 0.000 0.950 262 S HN 0.577 nan 8.310 nan 0.000 0.440 263 N N 1.008 119.526 118.700 -0.304 0.000 2.069 263 N HA -0.097 4.643 4.740 -0.001 0.000 0.191 263 N C 1.780 177.282 175.510 -0.012 0.000 1.031 263 N CA 1.467 54.499 53.050 -0.029 0.000 0.852 263 N CB -0.259 38.268 38.487 0.067 0.000 1.018 263 N HN 0.299 nan 8.380 nan 0.000 0.423 264 S N 0.462 116.053 115.700 -0.181 0.000 2.419 264 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 264 S C 1.419 176.086 174.600 0.111 0.000 1.016 264 S CA 0.806 58.976 58.200 -0.051 0.000 0.974 264 S CB -0.379 62.685 63.200 -0.227 0.000 0.786 264 S HN 0.365 nan 8.310 nan 0.000 0.492 265 Y N 2.005 122.241 120.300 -0.105 0.000 2.256 265 Y HA -0.067 4.482 4.550 -0.001 0.000 0.288 265 Y C 2.285 178.236 175.900 0.086 0.000 1.155 265 Y CA 0.345 58.441 58.100 -0.007 0.000 1.203 265 Y CB -0.808 37.633 38.460 -0.031 0.000 0.980 265 Y HN 0.260 nan 8.280 nan 0.000 0.530 266 R N -0.653 120.008 120.500 0.267 0.000 2.189 266 R HA -0.059 4.281 4.340 -0.001 0.000 0.223 266 R C 2.167 178.577 176.300 0.184 0.000 1.092 266 R CA 0.849 57.069 56.100 0.201 0.000 0.989 266 R CB -0.471 29.970 30.300 0.235 0.000 0.876 266 R HN 0.172 nan 8.270 nan 0.000 0.457 267 V N 1.239 121.290 119.914 0.228 0.000 2.287 267 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 267 V C 2.504 178.697 176.094 0.164 0.000 1.053 267 V CA 2.136 64.567 62.300 0.218 0.000 1.027 267 V CB -0.761 31.220 31.823 0.263 0.000 0.646 267 V HN 0.417 nan 8.190 nan 0.000 0.447 268 A N -0.122 122.797 122.820 0.165 0.000 1.908 268 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 268 A C 2.423 180.021 177.584 0.023 0.000 1.181 268 A CA 2.349 54.440 52.037 0.091 0.000 0.627 268 A CB -0.847 18.208 19.000 0.090 0.000 0.818 268 A HN 0.604 nan 8.150 nan 0.000 0.445 269 A N 0.228 123.057 122.820 0.016 0.000 1.877 269 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 269 A C 1.927 179.449 177.584 -0.104 0.000 1.186 269 A CA 1.810 53.818 52.037 -0.048 0.000 0.620 269 A CB -0.654 18.330 19.000 -0.027 0.000 0.822 269 A HN 0.553 nan 8.150 nan 0.000 0.443 270 N N 0.288 118.957 118.700 -0.051 0.000 2.120 270 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 270 N C 1.626 177.000 175.510 -0.225 0.000 1.024 270 N CA 1.619 54.606 53.050 -0.104 0.000 0.852 270 N CB -0.523 38.001 38.487 0.061 0.000 1.003 270 N HN 0.582 nan 8.380 nan 0.000 0.424 271 I N 0.620 121.147 120.570 -0.072 0.000 2.226 271 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 271 I C 2.427 178.471 176.117 -0.122 0.000 1.100 271 I CA 1.258 62.535 61.300 -0.038 0.000 1.374 271 I CB -0.661 37.391 38.000 0.087 0.000 1.057 271 I HN 0.147 nan 8.210 nan 0.000 0.413 272 G N 1.026 109.743 108.800 -0.138 0.000 2.446 272 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 272 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 272 G C 1.632 176.370 174.900 -0.270 0.000 1.168 272 G CA 0.681 45.686 45.100 -0.158 0.000 0.771 272 G HN 0.240 nan 8.290 nan 0.000 0.551 273 L N 0.790 121.744 121.223 -0.447 0.000 2.056 273 L HA 0.053 4.392 4.340 -0.001 0.000 0.207 273 L C 2.272 178.662 176.870 -0.799 0.000 1.078 273 L CA 2.284 56.682 54.840 -0.738 0.000 0.749 273 L CB -0.527 40.939 42.059 -0.989 0.000 0.901 273 L HN 0.237 nan 8.230 nan 0.000 0.433 274 D N -0.566 119.325 120.400 -0.848 0.000 2.123 274 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 274 D C 2.114 178.378 176.300 -0.059 0.000 0.992 274 D CA 1.412 55.148 54.000 -0.440 0.000 0.833 274 D CB 0.044 40.635 40.800 -0.347 0.000 0.954 274 D HN 0.409 nan 8.370 nan 0.000 0.455 275 A N 0.126 122.892 122.820 -0.090 0.000 1.902 275 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 275 A C 2.172 179.773 177.584 0.027 0.000 1.181 275 A CA 1.938 53.980 52.037 0.010 0.000 0.623 275 A CB -0.742 18.255 19.000 -0.005 0.000 0.818 275 A HN 0.262 nan 8.150 nan 0.000 0.443 276 E N -0.816 119.365 120.200 -0.032 0.000 2.051 276 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 276 E C 1.684 178.377 176.600 0.154 0.000 0.991 276 E CA 1.536 57.958 56.400 0.036 0.000 0.799 276 E CB -0.348 29.363 29.700 0.019 0.000 0.748 276 E HN 0.689 nan 8.360 nan 0.000 0.449 277 W N -0.852 120.380 121.300 -0.113 0.000 2.441 277 W HA 0.077 4.737 4.660 -0.001 0.000 0.302 277 W C 1.612 177.823 176.519 -0.515 0.000 1.191 277 W CA 0.658 57.823 57.345 -0.301 0.000 1.327 277 W CB -0.762 28.538 29.460 -0.265 0.000 1.128 277 W HN 0.081 nan 8.180 nan 0.000 0.522 278 F N -0.493 119.604 119.950 0.247 0.000 2.682 278 F HA 0.512 5.039 4.527 -0.001 0.000 0.308 278 F C 1.037 176.973 175.800 0.226 0.000 1.093 278 F CA 0.565 58.682 58.000 0.195 0.000 1.244 278 F CB 0.097 39.147 39.000 0.083 0.000 1.052 278 F HN -0.096 nan 8.300 nan 0.000 0.573 279 G N 0.090 109.049 108.800 0.265 0.000 2.617 279 G HA2 0.249 4.208 3.960 -0.001 0.000 0.686 279 G HA3 0.249 4.208 3.960 -0.001 0.000 0.686 279 G C -0.027 174.952 174.900 0.131 0.000 1.214 279 G CA -0.884 44.325 45.100 0.181 0.000 0.796 279 G HN 0.460 nan 8.290 nan 0.000 0.654 280 G N -0.203 108.649 108.800 0.087 0.000 2.636 280 G HA2 0.780 4.740 3.960 -0.001 0.000 0.246 280 G HA3 0.780 4.740 3.960 -0.001 0.000 0.246 280 G C 0.588 175.539 174.900 0.086 0.000 1.216 280 G CA 1.076 46.219 45.100 0.072 0.000 0.854 280 G HN 2.191 nan 8.290 nan 0.000 0.572 281 S N -0.817 114.941 115.700 0.096 0.000 2.556 281 S HA 0.389 4.858 4.470 -0.001 0.000 0.271 281 S C 0.492 175.159 174.600 0.111 0.000 1.135 281 S CA -0.495 57.774 58.200 0.116 0.000 0.858 281 S CB 2.195 65.492 63.200 0.163 0.000 1.114 281 S HN 0.519 nan 8.310 nan 0.000 0.468 282 E N 0.890 121.154 120.200 0.107 0.000 2.077 282 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 282 E C 1.443 178.097 176.600 0.089 0.000 0.989 282 E CA 1.975 58.423 56.400 0.080 0.000 0.800 282 E CB -0.367 29.376 29.700 0.072 0.000 0.746 282 E HN 0.797 nan 8.360 nan 0.000 0.452 283 W N 0.673 121.978 121.300 0.008 0.000 2.335 283 W HA -0.227 4.433 4.660 -0.001 0.000 0.311 283 W C 2.484 179.007 176.519 0.007 0.000 1.213 283 W CA 2.450 59.798 57.345 0.005 0.000 1.274 283 W CB -0.572 28.890 29.460 0.003 0.000 1.148 283 W HN 0.004 nan 8.180 nan 0.000 0.498 284 S N 0.287 116.119 115.700 0.219 0.000 2.368 284 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 284 S C 1.992 176.511 174.600 -0.135 0.000 1.030 284 S CA 1.485 59.713 58.200 0.046 0.000 0.999 284 S CB -1.069 62.245 63.200 0.190 0.000 0.844 284 S HN 0.419 nan 8.310 nan 0.000 0.459 285 A N 1.662 124.442 122.820 -0.067 0.000 1.877 285 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 285 A C 2.000 179.507 177.584 -0.128 0.000 1.186 285 A CA 1.619 53.616 52.037 -0.066 0.000 0.620 285 A CB -0.629 18.358 19.000 -0.022 0.000 0.822 285 A HN 0.547 nan 8.150 nan 0.000 0.443 286 E N -0.840 119.245 120.200 -0.192 0.000 2.110 286 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 286 E C 2.037 178.441 176.600 -0.326 0.000 0.988 286 E CA 1.256 57.522 56.400 -0.225 0.000 0.804 286 E CB -0.077 29.489 29.700 -0.223 0.000 0.745 286 E HN 0.740 nan 8.360 nan 0.000 0.458 287 E N 1.099 120.956 120.200 -0.572 0.000 2.047 287 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 287 E C 1.852 178.277 176.600 -0.291 0.000 0.987 287 E CA 1.064 57.096 56.400 -0.613 0.000 0.799 287 E CB -0.128 28.866 29.700 -1.178 0.000 0.752 287 E HN 0.095 nan 8.360 nan 0.000 0.449 288 I N 1.563 122.010 120.570 -0.205 0.000 2.226 288 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 288 I C 1.749 177.852 176.117 -0.022 0.000 1.100 288 I CA 1.153 62.407 61.300 -0.076 0.000 1.374 288 I CB -1.583 36.395 38.000 -0.038 0.000 1.057 288 I HN 0.207 nan 8.210 nan 0.000 0.413 289 N N 1.388 120.074 118.700 -0.022 0.000 2.104 289 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 289 N C 1.777 177.310 175.510 0.039 0.000 1.024 289 N CA 1.235 54.325 53.050 0.066 0.000 0.853 289 N CB -0.282 38.235 38.487 0.049 0.000 1.008 289 N HN 0.445 nan 8.380 nan 0.000 0.424 290 K N 0.544 120.913 120.400 -0.052 0.000 2.026 290 K HA 0.016 4.336 4.320 -0.001 0.000 0.208 290 K C 2.125 178.675 176.600 -0.083 0.000 1.048 290 K CA 0.879 57.122 56.287 -0.074 0.000 0.929 290 K CB -0.150 32.280 32.500 -0.117 0.000 0.713 290 K HN 0.150 nan 8.250 nan 0.000 0.439 291 I N 1.337 121.861 120.570 -0.076 0.000 2.179 291 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 291 I C 2.468 178.624 176.117 0.066 0.000 1.088 291 I CA 1.423 62.705 61.300 -0.030 0.000 1.357 291 I CB -0.314 37.696 38.000 0.017 0.000 1.051 291 I HN 0.244 nan 8.210 nan 0.000 0.409 292 Q N 0.592 120.408 119.800 0.026 0.000 2.119 292 Q HA -0.156 4.183 4.340 -0.001 0.000 0.201 292 Q C 2.502 178.277 176.000 -0.374 0.000 0.972 292 Q CA 1.565 57.356 55.803 -0.020 0.000 0.847 292 Q CB -0.252 28.542 28.738 0.093 0.000 0.903 292 Q HN 0.577 nan 8.270 nan 0.000 0.433 293 A N 0.701 123.244 122.820 -0.462 0.000 1.908 293 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 293 A C 1.855 179.187 177.584 -0.420 0.000 1.181 293 A CA 1.234 52.867 52.037 -0.674 0.000 0.627 293 A CB -0.817 18.048 19.000 -0.226 0.000 0.818 293 A HN 0.461 nan 8.150 nan 0.000 0.445 294 F N -0.649 119.035 119.950 -0.444 0.000 2.171 294 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 294 F C 1.557 176.936 175.800 -0.702 0.000 1.090 294 F CA 1.502 59.147 58.000 -0.593 0.000 1.293 294 F CB -0.204 38.336 39.000 -0.767 0.000 1.013 294 F HN 0.195 nan 8.300 nan 0.000 0.486 295 F N -0.130 119.636 119.950 -0.306 0.000 2.789 295 F HA 0.249 4.776 4.527 -0.000 0.000 0.300 295 F C 2.284 177.956 175.800 -0.213 0.000 1.132 295 F CA 0.487 58.316 58.000 -0.284 0.000 1.404 295 F CB -1.126 37.767 39.000 -0.178 0.000 1.114 295 F HN 0.041 nan 8.300 nan 0.000 0.584 296 A N 0.496 123.190 122.820 -0.210 0.000 1.940 296 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 296 A C 1.731 179.274 177.584 -0.068 0.000 1.176 296 A CA 2.141 54.067 52.037 -0.184 0.000 0.631 296 A CB -0.710 18.016 19.000 -0.456 0.000 0.814 296 A HN 0.412 nan 8.150 nan 0.000 0.446 297 D N -1.084 119.239 120.400 -0.128 0.000 2.388 297 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 297 D C -0.027 176.248 176.300 -0.042 0.000 1.133 297 D CA -0.013 53.941 54.000 -0.077 0.000 0.831 297 D CB -0.087 40.646 40.800 -0.111 0.000 0.962 297 D HN 0.315 nan 8.370 nan 0.000 0.502 298 K N 0.720 121.139 120.400 0.032 0.000 2.292 298 K HA 0.261 4.581 4.320 -0.001 0.000 0.257 298 K C -0.248 176.488 176.600 0.227 0.000 0.940 298 K CA -0.778 55.604 56.287 0.157 0.000 0.811 298 K CB 2.067 34.720 32.500 0.255 0.000 1.120 298 K HN -0.093 nan 8.250 nan 0.000 0.428 299 E N 2.855 123.117 120.200 0.104 0.000 2.316 299 E HA 0.068 4.418 4.350 -0.001 0.000 0.275 299 E C -1.880 174.504 176.600 -0.361 0.000 1.029 299 E CA -2.231 54.142 56.400 -0.047 0.000 0.871 299 E CB 0.866 30.546 29.700 -0.033 0.000 1.022 299 E HN 0.302 nan 8.360 nan 0.000 0.418 300 P HA -0.187 nan 4.420 nan 0.000 0.216 300 P C 0.567 177.486 177.300 -0.636 0.000 1.153 300 P CA 1.358 63.675 63.100 -1.305 0.000 0.858 300 P CB 0.351 31.698 31.700 -0.589 0.000 0.789 301 E N -1.131 118.902 120.200 -0.278 0.000 2.331 301 E HA -0.179 4.170 4.350 -0.001 0.000 0.199 301 E C 1.344 177.921 176.600 -0.038 0.000 1.008 301 E CA 1.235 57.569 56.400 -0.109 0.000 0.843 301 E CB -0.612 29.054 29.700 -0.056 0.000 0.761 301 E HN 0.332 nan 8.360 nan 0.000 0.507 302 D N -1.359 119.023 120.400 -0.030 0.000 2.433 302 D HA -0.026 4.614 4.640 -0.001 0.000 0.211 302 D C -0.611 175.855 176.300 0.277 0.000 1.114 302 D CA -0.229 53.832 54.000 0.103 0.000 0.837 302 D CB 0.202 41.063 40.800 0.102 0.000 0.984 302 D HN -0.048 nan 8.370 nan 0.000 0.505 303 Y N 1.653 122.083 120.300 0.217 0.000 2.811 303 Y HA 0.148 4.697 4.550 -0.001 0.000 0.334 303 Y C 1.294 177.336 175.900 0.237 0.000 1.247 303 Y CA 0.022 58.329 58.100 0.345 0.000 1.526 303 Y CB 0.191 38.823 38.460 0.286 0.000 1.284 303 Y HN -0.088 nan 8.280 nan 0.000 0.586 304 R N 1.634 122.294 120.500 0.267 0.000 2.943 304 R HA 0.447 4.787 4.340 -0.001 0.000 0.246 304 R C -0.209 176.067 176.300 -0.041 0.000 1.201 304 R CA -1.484 54.578 56.100 -0.063 0.000 1.056 304 R CB 0.960 31.037 30.300 -0.372 0.000 1.243 304 R HN 0.612 nan 8.270 nan 0.000 0.498 305 R N 0.973 121.524 120.500 0.084 0.000 2.537 305 R HA 0.132 4.472 4.340 -0.001 0.000 0.280 305 R C -0.955 175.343 176.300 -0.004 0.000 1.058 305 R CA 0.407 56.569 56.100 0.104 0.000 1.057 305 R CB 0.261 30.273 30.300 -0.480 0.000 0.973 305 R HN 0.442 nan 8.270 nan 0.000 0.438 306 Y N 2.398 123.016 120.300 0.529 0.000 2.462 306 Y HA 0.302 4.851 4.550 -0.001 0.000 0.346 306 Y C 0.122 176.268 175.900 0.410 0.000 0.976 306 Y CA -1.017 57.356 58.100 0.457 0.000 1.044 306 Y CB 1.526 40.176 38.460 0.316 0.000 1.230 306 Y HN 0.401 nan 8.280 nan 0.000 0.455 307 K N 2.636 123.306 120.400 0.449 0.000 2.397 307 K HA 0.068 4.388 4.320 -0.001 0.000 0.265 307 K C 1.298 178.012 176.600 0.191 0.000 0.982 307 K CA 0.169 56.658 56.287 0.338 0.000 0.931 307 K CB 0.616 33.197 32.500 0.134 0.000 0.943 307 K HN 0.820 nan 8.250 nan 0.000 0.501 308 I N -0.807 119.858 120.570 0.159 0.000 2.567 308 I HA -0.199 3.971 4.170 -0.001 0.000 0.257 308 I C 1.296 177.151 176.117 -0.436 0.000 1.184 308 I CA 1.309 62.590 61.300 -0.031 0.000 1.451 308 I CB -0.348 37.713 38.000 0.102 0.000 1.089 308 I HN 0.563 nan 8.210 nan 0.000 0.441 309 D N 1.265 121.406 120.400 -0.432 0.000 2.363 309 D HA 0.083 4.723 4.640 -0.001 0.000 0.226 309 D C 1.685 177.694 176.300 -0.484 0.000 1.020 309 D CA 0.794 54.336 54.000 -0.763 0.000 0.892 309 D CB 0.095 40.728 40.800 -0.279 0.000 0.900 309 D HN 0.562 nan 8.370 nan 0.000 0.531 310 G N 0.287 108.859 108.800 -0.381 0.000 2.195 310 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.224 310 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.224 310 G C 0.015 175.005 174.900 0.150 0.000 0.990 310 G CA 0.046 45.010 45.100 -0.228 0.000 0.639 310 G HN 0.550 nan 8.290 nan 0.000 0.514 311 E N 2.603 122.840 120.200 0.062 0.000 2.415 311 E HA 0.321 4.671 4.350 -0.001 0.000 0.260 311 E C -1.921 174.759 176.600 0.133 0.000 1.016 311 E CA -1.259 55.172 56.400 0.051 0.000 0.924 311 E CB 0.817 30.468 29.700 -0.082 0.000 0.961 311 E HN 0.273 nan 8.360 nan 0.000 0.459 312 P HA 0.098 nan 4.420 nan 0.000 0.284 312 P C -0.942 176.295 177.300 -0.105 0.000 1.253 312 P CA -0.035 63.149 63.100 0.141 0.000 0.800 312 P CB 0.505 32.316 31.700 0.185 0.000 0.961 313 F N 0.487 120.352 119.950 -0.141 0.000 2.370 313 F HA 0.217 4.744 4.527 -0.000 0.000 0.319 313 F C 2.168 177.903 175.800 -0.109 0.000 1.129 313 F CA -0.122 57.791 58.000 -0.146 0.000 1.109 313 F CB 0.547 39.421 39.000 -0.210 0.000 1.262 313 F HN 0.382 nan 8.300 nan 0.000 0.534 314 E N -0.118 120.153 120.200 0.118 0.000 2.106 314 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 314 E C 0.380 177.018 176.600 0.062 0.000 0.984 314 E CA 0.643 57.081 56.400 0.063 0.000 0.806 314 E CB -0.052 29.673 29.700 0.041 0.000 0.750 314 E HN 0.508 nan 8.360 nan 0.000 0.458 315 E N 1.943 122.179 120.200 0.059 0.000 2.465 315 E HA -0.070 4.280 4.350 -0.001 0.000 0.260 315 E C -0.449 176.196 176.600 0.075 0.000 0.980 315 E CA -0.048 56.362 56.400 0.017 0.000 0.927 315 E CB 0.497 30.126 29.700 -0.118 0.000 0.934 315 E HN -0.154 nan 8.360 nan 0.000 0.459 316 K N 2.352 122.819 120.400 0.112 0.000 2.202 316 K HA 0.057 4.377 4.320 -0.001 0.000 0.264 316 K C -0.028 176.744 176.600 0.287 0.000 1.010 316 K CA -0.258 56.129 56.287 0.168 0.000 0.940 316 K CB 1.406 33.981 32.500 0.125 0.000 0.983 316 K HN 0.484 nan 8.250 nan 0.000 0.475 317 S N 1.405 117.293 115.700 0.314 0.000 2.563 317 S HA -0.072 4.398 4.470 -0.001 0.000 0.294 317 S C 1.184 175.837 174.600 0.088 0.000 1.279 317 S CA -0.394 57.961 58.200 0.258 0.000 1.069 317 S CB 0.151 63.539 63.200 0.313 0.000 0.828 317 S HN 0.489 nan 8.310 nan 0.000 0.497 318 L N 5.192 126.329 121.223 -0.145 0.000 2.313 318 L HA 0.230 4.570 4.340 -0.001 0.000 0.214 318 L C 0.587 177.155 176.870 -0.503 0.000 1.119 318 L CA 1.456 56.120 54.840 -0.294 0.000 0.809 318 L CB -0.092 41.740 42.059 -0.378 0.000 0.933 318 L HN 0.779 nan 8.230 nan 0.000 0.449 319 H N -0.722 118.405 119.070 0.095 0.000 2.511 319 H HA 0.310 4.866 4.556 -0.001 0.000 0.228 319 H C -1.913 173.545 175.328 0.218 0.000 1.424 319 H CA -1.353 54.824 56.048 0.215 0.000 1.321 319 H CB 0.500 30.475 29.762 0.355 0.000 1.720 319 H HN 0.167 nan 8.280 nan 0.000 0.512 320 P HA -0.096 nan 4.420 nan 0.000 0.219 320 P C 1.595 179.006 177.300 0.185 0.000 1.150 320 P CA 0.495 63.734 63.100 0.232 0.000 0.814 320 P CB 0.669 32.490 31.700 0.202 0.000 0.787 321 V N 0.743 120.770 119.914 0.188 0.000 2.358 321 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 321 V C 2.886 179.074 176.094 0.156 0.000 1.047 321 V CA 2.384 64.805 62.300 0.201 0.000 1.035 321 V CB -1.895 30.076 31.823 0.246 0.000 0.658 321 V HN 0.156 nan 8.190 nan 0.000 0.452 322 G N 0.009 108.897 108.800 0.147 0.000 2.440 322 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 322 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 322 G C 1.567 176.425 174.900 -0.070 0.000 1.154 322 G CA 1.160 46.285 45.100 0.042 0.000 0.767 322 G HN 0.415 nan 8.290 nan 0.000 0.552 323 L N 0.976 122.068 121.223 -0.218 0.000 2.017 323 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 323 L C 2.725 179.391 176.870 -0.339 0.000 1.073 323 L CA 1.347 55.819 54.840 -0.613 0.000 0.745 323 L CB -0.661 40.805 42.059 -0.988 0.000 0.894 323 L HN 0.291 nan 8.230 nan 0.000 0.432 324 I N -0.375 120.121 120.570 -0.123 0.000 2.151 324 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 324 I C 2.594 178.595 176.117 -0.194 0.000 1.080 324 I CA 1.420 62.695 61.300 -0.042 0.000 1.339 324 I CB -0.716 37.361 38.000 0.129 0.000 1.039 324 I HN 0.381 nan 8.210 nan 0.000 0.409 325 A N 0.839 123.475 122.820 -0.307 0.000 1.877 325 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 325 A C 2.460 179.728 177.584 -0.527 0.000 1.186 325 A CA 2.662 54.236 52.037 -0.772 0.000 0.620 325 A CB -1.286 17.368 19.000 -0.576 0.000 0.822 325 A HN 0.555 nan 8.150 nan 0.000 0.443 326 T N -1.876 112.511 114.554 -0.278 0.000 2.777 326 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 326 T C 1.667 176.286 174.700 -0.135 0.000 1.040 326 T CA 1.445 63.451 62.100 -0.158 0.000 1.141 326 T CB -0.575 68.270 68.868 -0.037 0.000 0.868 326 T HN 0.374 nan 8.240 nan 0.000 0.444 327 N N 2.271 120.879 118.700 -0.153 0.000 2.166 327 N HA 0.082 4.821 4.740 -0.001 0.000 0.186 327 N C 2.223 177.693 175.510 -0.066 0.000 1.019 327 N CA 1.507 54.501 53.050 -0.093 0.000 0.856 327 N CB -0.809 37.601 38.487 -0.128 0.000 0.993 327 N HN 0.642 nan 8.380 nan 0.000 0.426 328 A N 1.029 123.775 122.820 -0.124 0.000 1.898 328 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 328 A C 2.253 179.769 177.584 -0.113 0.000 1.181 328 A CA 1.262 53.252 52.037 -0.077 0.000 0.620 328 A CB -0.550 18.391 19.000 -0.099 0.000 0.819 328 A HN 0.290 nan 8.150 nan 0.000 0.442 329 M N -0.010 119.467 119.600 -0.204 0.000 2.213 329 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 329 M C 1.938 178.178 176.300 -0.099 0.000 1.062 329 M CA 1.700 56.909 55.300 -0.152 0.000 1.105 329 M CB -0.364 32.147 32.600 -0.149 0.000 1.385 329 M HN 0.404 nan 8.290 nan 0.000 0.417 330 G N -0.817 107.941 108.800 -0.071 0.000 2.462 330 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 330 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 330 G C 1.367 176.256 174.900 -0.018 0.000 1.121 330 G CA 1.082 46.158 45.100 -0.039 0.000 0.758 330 G HN 0.549 nan 8.290 nan 0.000 0.559 331 S N 0.367 116.070 115.700 0.004 0.000 2.440 331 S HA -0.031 4.439 4.470 -0.001 0.000 0.238 331 S C 2.139 176.744 174.600 0.008 0.000 1.010 331 S CA 0.544 58.775 58.200 0.053 0.000 0.972 331 S CB -0.179 63.105 63.200 0.140 0.000 0.774 331 S HN 0.375 nan 8.310 nan 0.000 0.501 332 L N 0.614 121.809 121.223 -0.047 0.000 2.265 332 L HA -0.092 4.248 4.340 -0.001 0.000 0.215 332 L C 2.319 179.165 176.870 -0.040 0.000 1.117 332 L CA 0.979 55.780 54.840 -0.066 0.000 0.782 332 L CB -0.434 41.571 42.059 -0.091 0.000 0.914 332 L HN 0.329 nan 8.230 nan 0.000 0.441 333 A N -2.184 120.619 122.820 -0.028 0.000 2.275 333 A HA 0.123 4.442 4.320 -0.001 0.000 0.212 333 A C 1.264 178.850 177.584 0.003 0.000 1.201 333 A CA 0.451 52.481 52.037 -0.012 0.000 0.843 333 A CB 0.199 19.190 19.000 -0.015 0.000 0.873 333 A HN 0.187 nan 8.150 nan 0.000 0.492 334 S N -0.244 115.466 115.700 0.018 0.000 2.708 334 S HA 0.219 4.689 4.470 -0.001 0.000 0.141 334 S C 0.729 175.374 174.600 0.075 0.000 1.349 334 S CA 0.218 58.438 58.200 0.034 0.000 1.206 334 S CB -0.105 63.111 63.200 0.028 0.000 1.603 334 S HN 0.798 nan 8.310 nan 0.000 0.415 335 V N -0.463 119.492 119.914 0.069 0.000 2.759 335 V HA 0.095 4.214 4.120 -0.001 0.000 0.256 335 V C 1.029 177.247 176.094 0.207 0.000 1.080 335 V CA 1.626 64.001 62.300 0.125 0.000 1.101 335 V CB -0.290 31.544 31.823 0.018 0.000 0.698 335 V HN 0.590 nan 8.190 nan 0.000 0.477 336 D N 1.268 121.734 120.400 0.111 0.000 2.368 336 D HA 0.246 4.886 4.640 -0.001 0.000 0.218 336 D C 1.173 177.489 176.300 0.027 0.000 1.112 336 D CA 0.680 54.727 54.000 0.077 0.000 0.834 336 D CB 0.627 41.453 40.800 0.043 0.000 0.953 336 D HN 0.607 nan 8.370 nan 0.000 0.505 337 G N 2.264 111.089 108.800 0.040 0.000 2.544 337 G HA2 0.128 4.088 3.960 -0.001 0.000 0.242 337 G HA3 0.128 4.088 3.960 -0.001 0.000 0.242 337 G C -1.163 173.680 174.900 -0.096 0.000 1.247 337 G CA -0.762 44.336 45.100 -0.004 0.000 0.840 337 G HN -0.057 nan 8.290 nan 0.000 0.578 338 P HA -0.107 nan 4.420 nan 0.000 0.219 338 P C 0.236 177.154 177.300 -0.638 0.000 1.146 338 P CA 1.388 64.170 63.100 -0.530 0.000 0.808 338 P CB 0.085 31.295 31.700 -0.818 0.000 0.779 339 Y N -1.925 118.372 120.300 -0.006 0.000 2.481 339 Y HA 0.508 5.057 4.550 -0.001 0.000 0.247 339 Y C 2.367 178.275 175.900 0.013 0.000 1.151 339 Y CA -0.069 58.032 58.100 0.003 0.000 1.238 339 Y CB -0.858 37.617 38.460 0.025 0.000 1.179 339 Y HN -0.115 nan 8.280 nan 0.000 0.524 340 A N 1.045 123.924 122.820 0.098 0.000 1.865 340 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 340 A C 2.191 179.825 177.584 0.082 0.000 1.191 340 A CA 2.246 54.376 52.037 0.155 0.000 0.623 340 A CB -0.428 18.716 19.000 0.241 0.000 0.826 340 A HN 0.349 nan 8.150 nan 0.000 0.444 341 K N -0.100 120.117 120.400 -0.306 0.000 2.057 341 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 341 K C 2.022 178.560 176.600 -0.103 0.000 1.049 341 K CA 1.650 57.582 56.287 -0.592 0.000 0.931 341 K CB -0.469 31.570 32.500 -0.769 0.000 0.714 341 K HN 0.332 nan 8.250 nan 0.000 0.440 342 A N 1.102 123.914 122.820 -0.012 0.000 1.902 342 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 342 A C 1.965 179.645 177.584 0.160 0.000 1.181 342 A CA 1.834 53.925 52.037 0.089 0.000 0.623 342 A CB -0.723 18.352 19.000 0.126 0.000 0.818 342 A HN 0.454 nan 8.150 nan 0.000 0.443 343 N N 0.011 118.816 118.700 0.176 0.000 2.106 343 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 343 N C 1.786 177.455 175.510 0.265 0.000 1.029 343 N CA 1.667 54.834 53.050 0.195 0.000 0.848 343 N CB -0.247 38.335 38.487 0.158 0.000 1.007 343 N HN 0.279 nan 8.380 nan 0.000 0.423 344 V N 2.115 122.218 119.914 0.315 0.000 2.343 344 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 344 V C 1.697 178.102 176.094 0.519 0.000 1.051 344 V CA 1.648 64.221 62.300 0.454 0.000 1.036 344 V CB -0.473 31.690 31.823 0.567 0.000 0.654 344 V HN 0.183 nan 8.190 nan 0.000 0.451 345 D N -0.199 120.449 120.400 0.414 0.000 2.117 345 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 345 D C 1.969 178.487 176.300 0.364 0.000 0.987 345 D CA 1.078 55.325 54.000 0.411 0.000 0.829 345 D CB -0.312 40.648 40.800 0.266 0.000 0.961 345 D HN 0.345 nan 8.370 nan 0.000 0.460 346 L N 0.246 121.647 121.223 0.297 0.000 2.012 346 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 346 L C 2.066 179.115 176.870 0.299 0.000 1.073 346 L CA 1.443 56.436 54.840 0.254 0.000 0.748 346 L CB -0.805 41.382 42.059 0.214 0.000 0.891 346 L HN -0.066 nan 8.230 nan 0.000 0.431 347 F N -0.749 119.299 119.950 0.164 0.000 2.102 347 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 347 F C 2.334 178.197 175.800 0.105 0.000 1.105 347 F CA 1.784 59.836 58.000 0.087 0.000 1.239 347 F CB -1.015 38.031 39.000 0.077 0.000 0.991 347 F HN 0.356 nan 8.300 nan 0.000 0.474 348 W N 1.613 122.839 121.300 -0.123 0.000 2.325 348 W HA -0.278 4.382 4.660 -0.001 0.000 0.299 348 W C 1.093 177.508 176.519 -0.173 0.000 1.215 348 W CA 2.120 59.272 57.345 -0.321 0.000 1.244 348 W CB -0.796 28.496 29.460 -0.281 0.000 1.140 348 W HN 0.138 nan 8.180 nan 0.000 0.523 349 N N -0.765 118.043 118.700 0.180 0.000 2.370 349 N HA -0.005 4.734 4.740 -0.001 0.000 0.198 349 N C -0.612 174.934 175.510 0.060 0.000 1.156 349 N CA 0.396 53.527 53.050 0.135 0.000 0.839 349 N CB 0.264 38.874 38.487 0.206 0.000 0.989 349 N HN -0.230 nan 8.380 nan 0.000 0.468 350 T N 1.929 116.497 114.554 0.023 0.000 2.772 350 T HA 0.341 4.691 4.350 -0.001 0.000 0.288 350 T C -2.501 172.273 174.700 0.123 0.000 0.994 350 T CA -1.517 60.639 62.100 0.093 0.000 0.951 350 T CB 1.841 70.820 68.868 0.185 0.000 0.933 350 T HN -0.110 nan 8.240 nan 0.000 0.447 351 P HA 0.213 nan 4.420 nan 0.000 0.274 351 P C 0.061 177.380 177.300 0.033 0.000 1.237 351 P CA -0.767 62.351 63.100 0.030 0.000 0.793 351 P CB 0.292 31.978 31.700 -0.024 0.000 0.977 352 V N -0.078 119.642 119.914 -0.323 0.000 2.901 352 V HA 0.099 4.219 4.120 -0.001 0.000 0.307 352 V C 0.575 176.543 176.094 -0.211 0.000 1.084 352 V CA -0.213 61.727 62.300 -0.599 0.000 1.184 352 V CB -0.204 31.204 31.823 -0.693 0.000 0.941 352 V HN 0.402 nan 8.190 nan 0.000 0.493 353 R N 2.271 122.692 120.500 -0.131 0.000 2.490 353 R HA 0.521 4.860 4.340 -0.001 0.000 0.278 353 R C 0.444 176.726 176.300 -0.029 0.000 1.069 353 R CA 0.278 56.366 56.100 -0.019 0.000 1.080 353 R CB 1.093 31.429 30.300 0.060 0.000 1.030 353 R HN 1.139 nan 8.270 nan 0.000 0.491 354 T N -0.332 114.221 114.554 -0.002 0.000 2.919 354 T HA 0.790 5.139 4.350 -0.001 0.000 0.282 354 T C 0.417 175.137 174.700 0.034 0.000 1.020 354 T CA -0.094 62.008 62.100 0.003 0.000 0.994 354 T CB 1.696 70.561 68.868 -0.005 0.000 1.180 354 T HN 0.855 nan 8.240 nan 0.000 0.566 355 G N 0.894 109.715 108.800 0.036 0.000 2.757 355 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.638 355 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.638 355 G C 0.232 175.175 174.900 0.071 0.000 1.344 355 G CA -0.123 45.006 45.100 0.048 0.000 0.855 355 G HN 0.775 nan 8.290 nan 0.000 0.537 356 N N -0.241 118.501 118.700 0.071 0.000 2.453 356 N HA -0.042 4.697 4.740 -0.001 0.000 0.183 356 N C 1.961 177.551 175.510 0.134 0.000 1.041 356 N CA 0.975 54.077 53.050 0.085 0.000 0.900 356 N CB -0.064 38.460 38.487 0.063 0.000 0.961 356 N HN 0.389 nan 8.380 nan 0.000 0.443 357 R N 0.648 121.239 120.500 0.151 0.000 2.427 357 R HA 0.166 4.506 4.340 -0.001 0.000 0.262 357 R C 1.673 178.175 176.300 0.336 0.000 0.943 357 R CA -0.063 56.184 56.100 0.246 0.000 1.081 357 R CB -0.043 30.331 30.300 0.122 0.000 1.166 357 R HN 0.384 nan 8.270 nan 0.000 0.534 358 R N -0.907 119.734 120.500 0.235 0.000 2.148 358 R HA -0.137 4.202 4.340 -0.001 0.000 0.223 358 R C 1.504 177.921 176.300 0.196 0.000 1.088 358 R CA 1.198 57.411 56.100 0.189 0.000 0.985 358 R CB -0.720 29.640 30.300 0.100 0.000 0.880 358 R HN 0.300 nan 8.270 nan 0.000 0.451 359 Y N 0.999 121.377 120.300 0.130 0.000 2.081 359 Y HA -0.358 4.191 4.550 -0.001 0.000 0.280 359 Y C 2.135 178.110 175.900 0.124 0.000 1.163 359 Y CA 1.900 60.062 58.100 0.104 0.000 1.135 359 Y CB -0.734 37.797 38.460 0.119 0.000 0.970 359 Y HN 0.106 nan 8.280 nan 0.000 0.498 360 Y N 1.452 121.570 120.300 -0.303 0.000 2.163 360 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 360 Y C 1.948 177.678 175.900 -0.282 0.000 1.136 360 Y CA 2.031 59.813 58.100 -0.530 0.000 1.147 360 Y CB -0.764 37.295 38.460 -0.668 0.000 0.987 360 Y HN 0.352 nan 8.280 nan 0.000 0.509 361 D N -0.331 120.030 120.400 -0.066 0.000 2.104 361 D HA -0.214 4.426 4.640 -0.001 0.000 0.194 361 D C 1.685 177.976 176.300 -0.016 0.000 0.994 361 D CA 1.701 55.710 54.000 0.016 0.000 0.830 361 D CB -0.226 40.692 40.800 0.197 0.000 0.959 361 D HN 0.296 nan 8.370 nan 0.000 0.452 362 N N -0.245 118.424 118.700 -0.053 0.000 2.270 362 N HA -0.075 4.665 4.740 -0.001 0.000 0.181 362 N C 1.568 177.000 175.510 -0.131 0.000 1.016 362 N CA 0.435 53.438 53.050 -0.078 0.000 0.870 362 N CB -0.515 37.894 38.487 -0.130 0.000 0.979 362 N HN 0.286 nan 8.380 nan 0.000 0.431 363 C N 0.399 119.532 119.300 -0.279 0.000 2.436 363 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 363 C C 2.550 177.304 174.990 -0.394 0.000 1.241 363 C CA 0.237 59.012 59.018 -0.405 0.000 1.721 363 C CB -1.082 26.414 27.740 -0.406 0.000 2.043 363 C HN 0.327 nan 8.230 nan 0.000 0.472 364 L N -0.396 120.653 121.223 -0.290 0.000 2.083 364 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 364 L C 2.134 179.008 176.870 0.006 0.000 1.083 364 L CA 1.660 56.419 54.840 -0.135 0.000 0.752 364 L CB -1.477 40.433 42.059 -0.248 0.000 0.899 364 L HN 0.448 nan 8.230 nan 0.000 0.433 365 Y N -0.644 119.617 120.300 -0.066 0.000 2.097 365 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 365 Y C 2.531 178.543 175.900 0.187 0.000 1.152 365 Y CA 1.563 59.742 58.100 0.132 0.000 1.136 365 Y CB -0.028 38.523 38.460 0.153 0.000 0.975 365 Y HN 0.153 nan 8.280 nan 0.000 0.498 366 L N -0.608 120.796 121.223 0.301 0.000 2.046 366 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 366 L C 1.949 178.918 176.870 0.164 0.000 1.077 366 L CA 1.635 56.598 54.840 0.205 0.000 0.747 366 L CB -1.118 40.972 42.059 0.051 0.000 0.896 366 L HN 0.190 nan 8.230 nan 0.000 0.432 367 F N 0.243 120.266 119.950 0.120 0.000 2.126 367 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 367 F C 2.582 178.507 175.800 0.208 0.000 1.096 367 F CA 1.205 59.295 58.000 0.149 0.000 1.255 367 F CB -1.555 37.526 39.000 0.135 0.000 0.997 367 F HN 0.220 nan 8.300 nan 0.000 0.479 368 A N -0.802 122.181 122.820 0.271 0.000 1.898 368 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 368 A C 2.192 179.971 177.584 0.324 0.000 1.181 368 A CA 1.754 53.839 52.037 0.079 0.000 0.620 368 A CB -0.765 17.948 19.000 -0.479 0.000 0.819 368 A HN 0.296 nan 8.150 nan 0.000 0.442 369 M N -0.181 119.727 119.600 0.514 0.000 2.117 369 M HA -0.042 4.437 4.480 -0.001 0.000 0.262 369 M C 1.902 178.475 176.300 0.455 0.000 1.065 369 M CA 1.451 57.106 55.300 0.592 0.000 1.114 369 M CB -0.673 32.202 32.600 0.457 0.000 1.361 369 M HN 0.396 nan 8.290 nan 0.000 0.408 370 L N -1.063 120.374 121.223 0.356 0.000 2.017 370 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 370 L C 2.492 179.567 176.870 0.342 0.000 1.073 370 L CA 1.311 56.331 54.840 0.300 0.000 0.745 370 L CB -1.118 41.062 42.059 0.201 0.000 0.894 370 L HN 0.371 nan 8.230 nan 0.000 0.432 371 A N -0.064 122.992 122.820 0.395 0.000 1.898 371 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 371 A C 2.180 179.837 177.584 0.121 0.000 1.181 371 A CA 1.335 53.550 52.037 0.298 0.000 0.620 371 A CB -0.686 18.441 19.000 0.212 0.000 0.819 371 A HN 0.374 nan 8.150 nan 0.000 0.442 372 L N 0.525 121.763 121.223 0.024 0.000 2.376 372 L HA -0.067 4.273 4.340 -0.001 0.000 0.219 372 L C 2.232 178.992 176.870 -0.183 0.000 1.133 372 L CA 1.147 55.809 54.840 -0.297 0.000 0.816 372 L CB -0.101 41.463 42.059 -0.824 0.000 0.933 372 L HN 0.555 nan 8.230 nan 0.000 0.449 373 S N -1.333 114.481 115.700 0.189 0.000 2.577 373 S HA 0.235 4.705 4.470 -0.001 0.000 0.219 373 S C 1.396 176.125 174.600 0.216 0.000 0.962 373 S CA 0.221 58.626 58.200 0.342 0.000 0.921 373 S CB 0.543 64.011 63.200 0.447 0.000 0.789 373 S HN 0.436 nan 8.310 nan 0.000 0.497 374 G N 2.016 110.923 108.800 0.178 0.000 2.176 374 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.252 374 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.252 374 G C 0.337 175.306 174.900 0.115 0.000 1.024 374 G CA 0.255 45.469 45.100 0.189 0.000 0.755 374 G HN 0.549 nan 8.290 nan 0.000 0.507 375 N N -0.626 118.157 118.700 0.139 0.000 2.200 375 N HA 0.172 4.911 4.740 -0.001 0.000 0.224 375 N C -0.185 175.415 175.510 0.150 0.000 1.179 375 N CA -0.228 52.876 53.050 0.089 0.000 0.877 375 N CB 0.397 38.954 38.487 0.116 0.000 1.072 375 N HN 0.478 nan 8.380 nan 0.000 0.519 376 F N 2.279 122.269 119.950 0.066 0.000 2.309 376 F HA 0.299 4.826 4.527 -0.001 0.000 0.366 376 F C 0.032 175.922 175.800 0.151 0.000 1.104 376 F CA -0.713 57.403 58.000 0.193 0.000 1.179 376 F CB 0.293 39.440 39.000 0.244 0.000 1.437 376 F HN -0.376 nan 8.300 nan 0.000 0.528 377 K N 5.106 125.580 120.400 0.123 0.000 2.185 377 K HA 0.550 4.869 4.320 -0.001 0.000 0.240 377 K C -0.652 175.436 176.600 -0.853 0.000 0.983 377 K CA -1.024 54.809 56.287 -0.757 0.000 0.873 377 K CB 2.613 34.230 32.500 -1.470 0.000 1.118 377 K HN 0.463 nan 8.250 nan 0.000 0.441 378 I N 1.340 121.235 120.570 -1.125 0.000 2.371 378 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 378 I C -0.815 174.493 176.117 -1.348 0.000 1.028 378 I CA -0.363 60.148 61.300 -1.316 0.000 1.345 378 I CB 0.501 37.788 38.000 -1.187 0.000 1.407 378 I HN 0.348 nan 8.210 nan 0.000 0.501 379 W N 6.565 127.202 121.300 -1.104 0.000 2.294 379 W HA 0.466 5.125 4.660 -0.001 0.000 0.314 379 W C -0.489 175.913 176.519 -0.195 0.000 1.044 379 W CA -0.423 56.585 57.345 -0.562 0.000 1.284 379 W CB 0.599 29.656 29.460 -0.671 0.000 1.231 379 W HN 0.199 nan 8.180 nan 0.000 0.419 380 F N 4.299 124.275 119.950 0.043 0.000 2.370 380 F HA 0.445 4.972 4.527 -0.001 0.000 0.324 380 F C -1.201 174.370 175.800 -0.382 0.000 1.116 380 F CA -2.098 55.859 58.000 -0.071 0.000 1.123 380 F CB 0.062 39.015 39.000 -0.079 0.000 1.238 380 F HN 0.080 nan 8.300 nan 0.000 0.536 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.741 63.100 -0.598 0.000 0.800 381 P CB 0.000 31.339 31.700 -0.601 0.000 0.726