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 1r9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLPGKGITV NPVQSTITEE TFQTLLVSRA LEKLGYTVNK PSEVDYNVGY DATA SEQUENCE TSLASGDATF TAVNWTPLHD NMYEAAGGDK KFYREGVFVN GAAQGYLIDK DATA SEQUENCE KTADQYKITN IAQLKDPKIA KLFDTNGDGK ADLTGcNPGW GcEGAINHQL DATA SEQUENCE AAYELTNTVT HNQGNYAAMM ADTISRYKEG KPVFYYTWTP YWVSNELKPG DATA SEQUENCE KDVVWLQVPF SALPGDKNAD TKLPNGANYG FPVSTMHIVA NKAWAEKNPA DATA SEQUENCE AAKLFAIMQL PVADINAQNA IMHDGKASEG DIQGHVDGWI KAHQQQFDGW DATA SEQUENCE VNEALAAQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 D N 1.581 121.962 120.400 -0.033 0.000 2.389 2 D HA 0.461 5.100 4.640 -0.000 0.000 0.247 2 D C 0.108 176.373 176.300 -0.059 0.000 1.128 2 D CA 0.307 54.281 54.000 -0.043 0.000 0.884 2 D CB 0.581 41.352 40.800 -0.048 0.000 1.194 2 D HN 0.395 nan 8.370 nan 0.000 0.441 3 L N 4.363 125.546 121.223 -0.067 0.000 2.483 3 L HA 0.045 4.385 4.340 -0.000 0.000 0.276 3 L C -0.769 176.009 176.870 -0.153 0.000 1.213 3 L CA -1.148 53.637 54.840 -0.092 0.000 0.843 3 L CB 0.226 42.236 42.059 -0.083 0.000 1.107 3 L HN 0.310 nan 8.230 nan 0.000 0.487 4 P HA -0.106 nan 4.420 nan 0.000 0.220 4 P C 1.088 178.143 177.300 -0.409 0.000 1.148 4 P CA 1.153 64.121 63.100 -0.220 0.000 0.803 4 P CB 0.175 31.779 31.700 -0.160 0.000 0.782 5 G N -0.364 108.010 108.800 -0.710 0.000 2.985 5 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.209 5 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.209 5 G C 0.592 175.142 174.900 -0.583 0.000 1.165 5 G CA -0.303 43.971 45.100 -1.377 0.000 0.776 5 G HN 0.251 nan 8.290 nan 0.000 0.541 6 K N 0.815 121.029 120.400 -0.310 0.000 2.466 6 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 6 K C 1.442 177.990 176.600 -0.088 0.000 1.048 6 K CA 0.873 57.073 56.287 -0.146 0.000 1.088 6 K CB -0.119 32.321 32.500 -0.100 0.000 0.884 6 K HN 0.248 nan 8.250 nan 0.000 0.478 7 G N 3.764 112.547 108.800 -0.028 0.000 2.162 7 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 7 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 7 G C 0.062 175.000 174.900 0.063 0.000 0.976 7 G CA 0.272 45.382 45.100 0.017 0.000 0.655 7 G HN 0.595 nan 8.290 nan 0.000 0.533 8 I N 1.625 122.254 120.570 0.098 0.000 2.339 8 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 8 I C 0.297 176.615 176.117 0.335 0.000 0.994 8 I CA -0.561 60.884 61.300 0.242 0.000 1.191 8 I CB 1.811 40.022 38.000 0.350 0.000 1.343 8 I HN -0.034 nan 8.210 nan 0.000 0.458 9 T N 5.910 120.625 114.554 0.268 0.000 2.806 9 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 9 T C -0.086 174.734 174.700 0.201 0.000 0.966 9 T CA -0.305 61.921 62.100 0.211 0.000 1.060 9 T CB 1.361 70.306 68.868 0.127 0.000 0.927 9 T HN 0.169 nan 8.240 nan 0.000 0.485 10 V N 4.873 124.876 119.914 0.149 0.000 2.483 10 V HA 0.416 4.535 4.120 -0.000 0.000 0.295 10 V C -0.083 175.992 176.094 -0.033 0.000 1.035 10 V CA -1.003 61.302 62.300 0.008 0.000 0.896 10 V CB 1.710 33.558 31.823 0.042 0.000 0.986 10 V HN 0.779 nan 8.190 nan 0.000 0.447 11 N N 5.188 123.802 118.700 -0.143 0.000 2.626 11 N HA 0.380 5.120 4.740 -0.000 0.000 0.242 11 N C -2.874 172.433 175.510 -0.339 0.000 1.005 11 N CA -1.285 51.661 53.050 -0.173 0.000 0.905 11 N CB 1.981 40.381 38.487 -0.145 0.000 1.128 11 N HN 0.358 nan 8.380 nan 0.000 0.512 12 P HA 0.093 nan 4.420 nan 0.000 0.271 12 P C -0.208 176.769 177.300 -0.539 0.000 1.218 12 P CA -0.360 62.217 63.100 -0.872 0.000 0.780 12 P CB 0.893 32.153 31.700 -0.733 0.000 0.901 13 V N 0.099 119.671 119.914 -0.571 0.000 2.769 13 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 13 V C -0.516 175.408 176.094 -0.282 0.000 1.061 13 V CA -0.773 61.324 62.300 -0.339 0.000 0.931 13 V CB 1.488 33.142 31.823 -0.281 0.000 1.010 13 V HN 0.742 nan 8.190 nan 0.000 0.433 14 Q N 2.234 121.929 119.800 -0.175 0.000 2.831 14 Q HA 0.713 5.052 4.340 -0.000 0.000 0.322 14 Q C -0.377 175.548 176.000 -0.124 0.000 0.923 14 Q CA -0.497 55.252 55.803 -0.091 0.000 0.767 14 Q CB 1.669 30.387 28.738 -0.034 0.000 1.469 14 Q HN 1.090 nan 8.270 nan 0.000 0.496 15 S N -0.533 115.075 115.700 -0.153 0.000 2.671 15 S HA 0.220 4.689 4.470 -0.000 0.000 0.272 15 S C 0.890 175.435 174.600 -0.092 0.000 1.174 15 S CA 0.159 58.187 58.200 -0.287 0.000 1.004 15 S CB 0.685 63.490 63.200 -0.658 0.000 1.077 15 S HN 0.851 nan 8.310 nan 0.000 0.553 16 T N -1.491 113.038 114.554 -0.041 0.000 3.194 16 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 16 T C 0.549 175.335 174.700 0.143 0.000 1.132 16 T CA -0.118 62.015 62.100 0.055 0.000 1.028 16 T CB -0.993 67.916 68.868 0.068 0.000 0.976 16 T HN 0.527 nan 8.240 nan 0.000 0.535 17 I N 3.962 124.626 120.570 0.157 0.000 2.471 17 I HA 0.049 4.219 4.170 -0.000 0.000 0.294 17 I C 1.917 178.182 176.117 0.246 0.000 1.123 17 I CA -0.262 61.198 61.300 0.267 0.000 1.336 17 I CB 0.600 38.738 38.000 0.231 0.000 1.430 17 I HN 0.350 nan 8.210 nan 0.000 0.533 18 T N 0.651 115.356 114.554 0.253 0.000 3.072 18 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 18 T C 1.253 176.098 174.700 0.242 0.000 1.127 18 T CA 0.626 62.851 62.100 0.207 0.000 1.107 18 T CB -0.152 68.817 68.868 0.170 0.000 0.910 18 T HN 0.489 nan 8.240 nan 0.000 0.513 19 E N 1.485 121.876 120.200 0.318 0.000 2.409 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 19 E C 1.935 178.728 176.600 0.323 0.000 1.024 19 E CA 0.682 57.282 56.400 0.333 0.000 0.861 19 E CB -0.202 29.775 29.700 0.462 0.000 0.788 19 E HN 0.720 nan 8.360 nan 0.000 0.521 20 E N -0.730 119.643 120.200 0.288 0.000 2.442 20 E HA 0.003 4.352 4.350 -0.000 0.000 0.195 20 E C 1.294 178.021 176.600 0.211 0.000 1.030 20 E CA 0.512 57.058 56.400 0.243 0.000 0.869 20 E CB 0.293 30.117 29.700 0.207 0.000 0.857 20 E HN 0.158 nan 8.360 nan 0.000 0.505 21 T N 1.186 115.869 114.554 0.214 0.000 2.777 21 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 21 T C 1.436 176.274 174.700 0.230 0.000 1.040 21 T CA 0.847 63.059 62.100 0.186 0.000 1.141 21 T CB -0.309 68.661 68.868 0.171 0.000 0.868 21 T HN 0.194 nan 8.240 nan 0.000 0.444 22 F N 2.958 122.979 119.950 0.118 0.000 2.043 22 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 22 F C 2.657 178.508 175.800 0.085 0.000 1.121 22 F CA 2.080 60.144 58.000 0.106 0.000 1.199 22 F CB -0.683 38.375 39.000 0.098 0.000 0.968 22 F HN 0.245 nan 8.300 nan 0.000 0.478 23 Q N -1.086 118.707 119.800 -0.011 0.000 2.167 23 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 23 Q C 1.842 177.905 176.000 0.104 0.000 0.970 23 Q CA 1.888 57.628 55.803 -0.106 0.000 0.855 23 Q CB -1.013 27.717 28.738 -0.014 0.000 0.911 23 Q HN 0.392 nan 8.270 nan 0.000 0.438 24 T N 2.103 116.734 114.554 0.128 0.000 2.737 24 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 24 T C 1.852 176.646 174.700 0.156 0.000 1.038 24 T CA 1.164 63.357 62.100 0.156 0.000 1.144 24 T CB -0.159 68.765 68.868 0.094 0.000 0.866 24 T HN 0.209 nan 8.240 nan 0.000 0.434 25 L N 0.531 121.816 121.223 0.104 0.000 2.201 25 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 25 L C 2.367 179.289 176.870 0.087 0.000 1.105 25 L CA 0.374 55.278 54.840 0.107 0.000 0.775 25 L CB -0.488 41.635 42.059 0.107 0.000 0.913 25 L HN 0.213 nan 8.230 nan 0.000 0.440 26 L N -0.367 120.855 121.223 -0.002 0.000 2.046 26 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 26 L C 2.382 179.336 176.870 0.140 0.000 1.077 26 L CA 1.691 56.550 54.840 0.031 0.000 0.747 26 L CB -0.364 41.599 42.059 -0.160 0.000 0.896 26 L HN -0.068 nan 8.230 nan 0.000 0.432 27 V N -0.969 118.961 119.914 0.026 0.000 2.343 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 27 V C 2.555 178.651 176.094 0.004 0.000 1.051 27 V CA 1.812 64.040 62.300 -0.121 0.000 1.036 27 V CB -0.925 30.633 31.823 -0.443 0.000 0.654 27 V HN 0.498 nan 8.190 nan 0.000 0.451 28 S N -0.392 115.396 115.700 0.148 0.000 2.370 28 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 28 S C 2.160 176.876 174.600 0.193 0.000 1.033 28 S CA 1.243 59.561 58.200 0.197 0.000 1.011 28 S CB -0.342 62.986 63.200 0.213 0.000 0.852 28 S HN 0.425 nan 8.310 nan 0.000 0.457 29 R N 1.421 122.054 120.500 0.223 0.000 2.081 29 R HA 0.066 4.406 4.340 -0.000 0.000 0.235 29 R C 2.516 179.059 176.300 0.406 0.000 1.131 29 R CA 1.399 57.674 56.100 0.291 0.000 0.960 29 R CB -1.202 29.265 30.300 0.279 0.000 0.856 29 R HN 0.462 nan 8.270 nan 0.000 0.436 30 A N 0.904 123.973 122.820 0.415 0.000 1.930 30 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 30 A C 2.392 180.057 177.584 0.134 0.000 1.175 30 A CA 0.997 53.167 52.037 0.222 0.000 0.627 30 A CB -0.494 18.537 19.000 0.052 0.000 0.815 30 A HN 0.200 nan 8.150 nan 0.000 0.443 31 L N -0.708 120.591 121.223 0.127 0.000 2.093 31 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 31 L C 2.520 179.564 176.870 0.290 0.000 1.085 31 L CA 1.494 56.433 54.840 0.165 0.000 0.755 31 L CB -0.522 41.580 42.059 0.071 0.000 0.904 31 L HN 0.460 nan 8.230 nan 0.000 0.435 32 E N -0.128 120.216 120.200 0.240 0.000 2.153 32 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 32 E C 1.940 178.649 176.600 0.181 0.000 0.988 32 E CA 0.767 57.296 56.400 0.215 0.000 0.811 32 E CB 0.093 29.906 29.700 0.188 0.000 0.746 32 E HN 0.277 nan 8.360 nan 0.000 0.466 33 K N 0.354 120.869 120.400 0.192 0.000 2.365 33 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 33 K C 1.731 178.389 176.600 0.097 0.000 1.045 33 K CA 0.523 56.901 56.287 0.152 0.000 0.962 33 K CB 0.134 32.745 32.500 0.184 0.000 0.759 33 K HN 0.245 nan 8.250 nan 0.000 0.469 34 L N -0.386 120.911 121.223 0.123 0.000 2.591 34 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 34 L C 1.118 177.962 176.870 -0.044 0.000 1.133 34 L CA 0.454 55.343 54.840 0.082 0.000 0.880 34 L CB -0.179 42.002 42.059 0.204 0.000 1.033 34 L HN 0.324 nan 8.230 nan 0.000 0.450 35 G N -1.313 107.485 108.800 -0.003 0.000 2.176 35 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 35 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 35 G C 0.063 174.898 174.900 -0.109 0.000 0.986 35 G CA -0.497 44.549 45.100 -0.089 0.000 0.643 35 G HN 0.240 nan 8.290 nan 0.000 0.522 36 Y N 1.550 121.897 120.300 0.078 0.000 2.480 36 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 36 Y C 1.407 177.369 175.900 0.103 0.000 1.220 36 Y CA 0.815 58.981 58.100 0.111 0.000 1.430 36 Y CB 0.786 39.343 38.460 0.161 0.000 1.311 36 Y HN 0.018 nan 8.280 nan 0.000 0.575 37 T N 3.661 118.368 114.554 0.256 0.000 2.729 37 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 37 T C -0.597 174.223 174.700 0.199 0.000 0.928 37 T CA -0.533 61.676 62.100 0.182 0.000 1.045 37 T CB -0.100 68.848 68.868 0.133 0.000 0.902 37 T HN 0.296 nan 8.240 nan 0.000 0.500 38 V N 5.537 125.553 119.914 0.170 0.000 2.357 38 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 38 V C 0.386 176.540 176.094 0.100 0.000 1.018 38 V CA -1.257 61.134 62.300 0.152 0.000 0.841 38 V CB 1.247 33.179 31.823 0.182 0.000 0.991 38 V HN 0.737 nan 8.190 nan 0.000 0.437 39 N N 3.206 121.946 118.700 0.066 0.000 2.444 39 N HA 0.187 4.927 4.740 -0.000 0.000 0.255 39 N C 0.154 175.677 175.510 0.020 0.000 1.255 39 N CA -0.189 52.882 53.050 0.034 0.000 0.933 39 N CB 0.678 39.171 38.487 0.009 0.000 1.143 39 N HN 0.564 nan 8.380 nan 0.000 0.453 40 K N 1.343 121.752 120.400 0.015 0.000 2.485 40 K HA 0.094 4.414 4.320 -0.000 0.000 0.277 40 K C -2.114 174.469 176.600 -0.029 0.000 0.990 40 K CA -0.811 55.480 56.287 0.007 0.000 0.994 40 K CB -0.130 32.376 32.500 0.011 0.000 0.906 40 K HN 0.333 nan 8.250 nan 0.000 0.488 41 P HA -0.000 nan 4.420 nan 0.000 0.268 41 P C -0.917 176.333 177.300 -0.083 0.000 1.205 41 P CA 0.148 63.189 63.100 -0.098 0.000 0.771 41 P CB 0.661 32.311 31.700 -0.083 0.000 0.858 42 S N 2.045 117.676 115.700 -0.116 0.000 2.489 42 S HA 0.156 4.626 4.470 -0.000 0.000 0.277 42 S C -0.083 174.459 174.600 -0.095 0.000 1.230 42 S CA -0.525 57.620 58.200 -0.092 0.000 1.053 42 S CB 0.072 63.211 63.200 -0.101 0.000 0.955 42 S HN 0.359 nan 8.310 nan 0.000 0.488 43 E N 2.395 122.556 120.200 -0.065 0.000 2.046 43 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 43 E C -0.368 176.190 176.600 -0.071 0.000 0.989 43 E CA -0.576 55.786 56.400 -0.063 0.000 0.798 43 E CB 0.932 30.617 29.700 -0.025 0.000 1.086 43 E HN 0.449 nan 8.360 nan 0.000 0.399 44 V N -0.241 119.609 119.914 -0.106 0.000 3.130 44 V HA 0.390 4.510 4.120 -0.000 0.000 0.310 44 V C -0.335 175.673 176.094 -0.142 0.000 1.158 44 V CA -1.438 60.802 62.300 -0.100 0.000 1.029 44 V CB 1.941 33.709 31.823 -0.091 0.000 1.057 44 V HN 0.582 nan 8.190 nan 0.000 0.436 45 D N 0.622 120.966 120.400 -0.094 0.000 2.571 45 D HA 0.005 4.644 4.640 -0.000 0.000 0.231 45 D C 0.685 176.946 176.300 -0.065 0.000 1.133 45 D CA 0.762 54.716 54.000 -0.076 0.000 0.862 45 D CB 0.369 41.160 40.800 -0.015 0.000 1.179 45 D HN 0.581 nan 8.370 nan 0.000 0.474 46 Y N 2.324 122.620 120.300 -0.007 0.000 2.128 46 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 46 Y C 2.474 178.351 175.900 -0.039 0.000 1.154 46 Y CA 1.317 59.360 58.100 -0.095 0.000 1.149 46 Y CB -0.255 38.117 38.460 -0.147 0.000 0.976 46 Y HN 0.599 nan 8.280 nan 0.000 0.505 47 N N 0.157 118.982 118.700 0.208 0.000 2.188 47 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 47 N C 1.784 177.377 175.510 0.137 0.000 1.018 47 N CA 1.237 54.411 53.050 0.206 0.000 0.858 47 N CB -0.085 38.481 38.487 0.132 0.000 0.989 47 N HN 0.136 nan 8.380 nan 0.000 0.426 48 V N 1.039 120.992 119.914 0.065 0.000 2.332 48 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 48 V C 2.532 178.625 176.094 -0.001 0.000 1.055 48 V CA 2.057 64.373 62.300 0.027 0.000 1.038 48 V CB -1.162 30.660 31.823 -0.002 0.000 0.651 48 V HN 0.433 nan 8.190 nan 0.000 0.450 49 G N -1.535 107.228 108.800 -0.061 0.000 2.446 49 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 49 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 49 G C 1.469 176.272 174.900 -0.161 0.000 1.168 49 G CA 1.102 46.103 45.100 -0.165 0.000 0.771 49 G HN 0.537 nan 8.290 nan 0.000 0.551 50 Y N 1.495 121.818 120.300 0.038 0.000 2.181 50 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 50 Y C 3.444 179.463 175.900 0.198 0.000 1.146 50 Y CA 1.791 59.944 58.100 0.088 0.000 1.164 50 Y CB -0.431 38.064 38.460 0.059 0.000 0.982 50 Y HN 0.335 nan 8.280 nan 0.000 0.515 51 T N -3.845 110.854 114.554 0.242 0.000 2.867 51 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 51 T C 1.997 176.762 174.700 0.108 0.000 1.057 51 T CA 1.368 63.563 62.100 0.158 0.000 1.136 51 T CB -0.604 68.321 68.868 0.094 0.000 0.874 51 T HN 0.148 nan 8.240 nan 0.000 0.466 52 S N 1.453 117.196 115.700 0.072 0.000 2.368 52 S HA 0.160 4.630 4.470 -0.000 0.000 0.224 52 S C 1.936 176.570 174.600 0.056 0.000 1.029 52 S CA 0.847 59.066 58.200 0.031 0.000 0.988 52 S CB -0.502 62.687 63.200 -0.019 0.000 0.838 52 S HN 0.408 nan 8.310 nan 0.000 0.462 53 L N 0.997 122.286 121.223 0.110 0.000 2.093 53 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 53 L C 2.717 179.749 176.870 0.268 0.000 1.085 53 L CA 1.159 56.111 54.840 0.186 0.000 0.755 53 L CB -0.574 41.632 42.059 0.244 0.000 0.904 53 L HN 0.316 nan 8.230 nan 0.000 0.435 54 A N -0.194 122.793 122.820 0.278 0.000 1.930 54 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 54 A C 2.460 180.028 177.584 -0.028 0.000 1.175 54 A CA 1.836 53.852 52.037 -0.036 0.000 0.627 54 A CB -0.569 18.325 19.000 -0.176 0.000 0.815 54 A HN 0.503 nan 8.150 nan 0.000 0.443 55 S N -2.191 113.521 115.700 0.020 0.000 2.527 55 S HA 0.355 4.825 4.470 -0.000 0.000 0.222 55 S C 1.489 176.106 174.600 0.028 0.000 0.985 55 S CA 1.170 59.377 58.200 0.012 0.000 0.921 55 S CB -0.151 63.057 63.200 0.013 0.000 0.772 55 S HN 1.915 nan 8.310 nan 0.000 0.529 56 G N 1.185 110.011 108.800 0.043 0.000 2.175 56 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 56 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 56 G C 0.405 175.315 174.900 0.017 0.000 0.982 56 G CA 0.334 45.463 45.100 0.048 0.000 0.641 56 G HN 0.496 nan 8.290 nan 0.000 0.527 57 D N 0.624 121.027 120.400 0.006 0.000 2.264 57 D HA 0.351 4.990 4.640 -0.000 0.000 0.208 57 D C 1.572 177.842 176.300 -0.050 0.000 0.966 57 D CA 1.634 55.627 54.000 -0.013 0.000 0.864 57 D CB 0.070 40.864 40.800 -0.011 0.000 0.933 57 D HN 0.996 nan 8.370 nan 0.000 0.499 58 A N -1.033 121.746 122.820 -0.068 0.000 2.384 58 A HA 0.577 4.896 4.320 -0.000 0.000 0.312 58 A C 0.908 178.385 177.584 -0.178 0.000 1.113 58 A CA -0.485 51.469 52.037 -0.138 0.000 0.779 58 A CB 1.571 20.479 19.000 -0.154 0.000 1.307 58 A HN -0.032 nan 8.150 nan 0.000 0.436 59 T N -0.046 114.331 114.554 -0.295 0.000 2.980 59 T HA 0.339 4.689 4.350 -0.000 0.000 0.239 59 T C -0.002 174.560 174.700 -0.229 0.000 1.011 59 T CA 1.551 63.392 62.100 -0.431 0.000 1.171 59 T CB -0.290 68.193 68.868 -0.642 0.000 0.873 59 T HN 0.900 nan 8.240 nan 0.000 0.431 60 F N 0.054 119.790 119.950 -0.357 0.000 2.645 60 F HA 0.758 5.285 4.527 0.000 0.000 0.310 60 F C -0.950 174.668 175.800 -0.304 0.000 1.102 60 F CA -1.217 56.562 58.000 -0.369 0.000 0.952 60 F CB 1.641 40.257 39.000 -0.639 0.000 1.326 60 F HN -0.168 nan 8.300 nan 0.000 0.456 61 T N 0.531 114.951 114.554 -0.223 0.000 2.887 61 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 61 T C -0.008 174.695 174.700 0.005 0.000 1.021 61 T CA -0.045 61.924 62.100 -0.219 0.000 1.000 61 T CB 1.561 70.299 68.868 -0.218 0.000 1.034 61 T HN 1.174 nan 8.240 nan 0.000 0.467 62 A N 2.603 125.444 122.820 0.035 0.000 2.465 62 A HA 0.417 4.737 4.320 -0.000 0.000 0.255 62 A C 0.972 178.618 177.584 0.104 0.000 1.274 62 A CA 0.264 52.336 52.037 0.059 0.000 0.920 62 A CB -0.063 19.012 19.000 0.124 0.000 1.033 62 A HN 1.195 nan 8.150 nan 0.000 0.516 63 V N -1.939 118.014 119.914 0.065 0.000 2.909 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.362 63 V C -0.059 176.092 176.094 0.096 0.000 1.356 63 V CA -0.546 61.794 62.300 0.066 0.000 1.195 63 V CB -0.710 31.245 31.823 0.220 0.000 1.256 63 V HN 0.483 nan 8.190 nan 0.000 0.567 64 N N 1.484 120.228 118.700 0.074 0.000 2.406 64 N HA 0.065 4.805 4.740 -0.000 0.000 0.265 64 N C -1.020 174.439 175.510 -0.085 0.000 1.203 64 N CA -0.373 52.789 53.050 0.188 0.000 0.945 64 N CB 0.362 38.969 38.487 0.201 0.000 1.165 64 N HN 0.620 nan 8.380 nan 0.000 0.485 65 W N 2.562 123.545 121.300 -0.528 0.000 2.315 65 W HA 0.180 4.840 4.660 0.000 0.000 0.316 65 W C 0.670 176.987 176.519 -0.336 0.000 1.211 65 W CA -0.312 56.682 57.345 -0.585 0.000 1.201 65 W CB 1.190 30.057 29.460 -0.989 0.000 1.184 65 W HN 0.345 nan 8.180 nan 0.000 0.544 66 T N 1.250 115.798 114.554 -0.011 0.000 2.823 66 T HA 0.379 4.728 4.350 -0.000 0.000 0.279 66 T C -1.842 172.906 174.700 0.080 0.000 0.998 66 T CA -2.135 59.981 62.100 0.026 0.000 0.994 66 T CB 2.374 71.268 68.868 0.043 0.000 0.960 66 T HN 0.276 nan 8.240 nan 0.000 0.448 67 P HA 0.214 nan 4.420 nan 0.000 0.255 67 P C 1.468 178.781 177.300 0.023 0.000 1.248 67 P CA -0.097 63.026 63.100 0.039 0.000 0.807 67 P CB 0.116 31.843 31.700 0.044 0.000 1.150 68 L N -0.531 120.698 121.223 0.009 0.000 2.127 68 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 68 L C 2.118 179.025 176.870 0.062 0.000 1.089 68 L CA 1.561 56.368 54.840 -0.054 0.000 0.757 68 L CB -1.024 40.856 42.059 -0.299 0.000 0.899 68 L HN 0.200 nan 8.230 nan 0.000 0.434 69 H N -1.592 117.426 119.070 -0.086 0.000 2.549 69 H HA 0.010 4.566 4.556 -0.000 0.000 0.279 69 H C 1.053 176.291 175.328 -0.149 0.000 1.018 69 H CA -0.537 55.429 56.048 -0.136 0.000 1.175 69 H CB 0.448 30.150 29.762 -0.099 0.000 1.485 69 H HN 0.260 nan 8.280 nan 0.000 0.543 70 D N 1.049 121.454 120.400 0.008 0.000 2.116 70 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 70 D C 1.744 178.051 176.300 0.011 0.000 0.998 70 D CA 1.003 54.992 54.000 -0.019 0.000 0.836 70 D CB -0.062 40.721 40.800 -0.028 0.000 0.951 70 D HN 0.371 nan 8.370 nan 0.000 0.449 71 N N 0.032 118.725 118.700 -0.012 0.000 2.142 71 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 71 N C 1.962 177.454 175.510 -0.031 0.000 1.023 71 N CA 0.626 53.667 53.050 -0.015 0.000 0.852 71 N CB -0.246 38.226 38.487 -0.025 0.000 0.998 71 N HN 0.281 nan 8.380 nan 0.000 0.424 72 M N -0.556 118.994 119.600 -0.084 0.000 2.175 72 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 72 M C 2.053 178.215 176.300 -0.230 0.000 1.063 72 M CA 1.222 56.431 55.300 -0.152 0.000 1.119 72 M CB -0.338 32.123 32.600 -0.232 0.000 1.377 72 M HN 0.117 nan 8.290 nan 0.000 0.415 73 Y N 1.421 121.449 120.300 -0.454 0.000 2.145 73 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 73 Y C 2.328 178.221 175.900 -0.012 0.000 1.145 73 Y CA 1.671 59.543 58.100 -0.380 0.000 1.148 73 Y CB -0.003 38.240 38.460 -0.362 0.000 0.981 73 Y HN 0.134 nan 8.280 nan 0.000 0.507 74 E N 0.292 120.559 120.200 0.112 0.000 2.072 74 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 74 E C 2.385 178.978 176.600 -0.012 0.000 0.985 74 E CA 1.101 57.533 56.400 0.054 0.000 0.801 74 E CB -0.698 29.049 29.700 0.078 0.000 0.750 74 E HN 0.573 nan 8.360 nan 0.000 0.452 75 A N 1.179 123.994 122.820 -0.009 0.000 2.015 75 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 75 A C 2.233 179.809 177.584 -0.014 0.000 1.163 75 A CA 1.610 53.639 52.037 -0.012 0.000 0.646 75 A CB -0.288 18.709 19.000 -0.005 0.000 0.806 75 A HN 0.217 nan 8.150 nan 0.000 0.448 76 A N -2.191 120.633 122.820 0.006 0.000 2.238 76 A HA 0.432 4.752 4.320 -0.000 0.000 0.208 76 A C 1.612 179.122 177.584 -0.123 0.000 1.177 76 A CA 1.363 53.423 52.037 0.038 0.000 0.804 76 A CB -0.479 18.666 19.000 0.243 0.000 0.823 76 A HN 1.622 nan 8.150 nan 0.000 0.482 77 G N -3.064 105.630 108.800 -0.177 0.000 2.551 77 G HA2 0.316 4.276 3.960 -0.000 0.000 0.186 77 G HA3 0.316 4.276 3.960 -0.000 0.000 0.186 77 G C 1.370 176.086 174.900 -0.306 0.000 1.002 77 G CA 0.597 45.522 45.100 -0.292 0.000 0.723 77 G HN 2.005 nan 8.290 nan 0.000 0.481 78 G N 0.895 109.499 108.800 -0.328 0.000 2.574 78 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.282 78 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.282 78 G C 0.594 175.372 174.900 -0.203 0.000 1.257 78 G CA 0.947 45.852 45.100 -0.325 0.000 0.956 78 G HN 0.617 nan 8.290 nan 0.000 0.560 79 D N 0.386 120.810 120.400 0.041 0.000 2.311 79 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 79 D C 2.330 178.629 176.300 -0.002 0.000 0.972 79 D CA 1.325 55.381 54.000 0.093 0.000 0.887 79 D CB -0.083 40.782 40.800 0.109 0.000 0.915 79 D HN 0.559 nan 8.370 nan 0.000 0.497 80 K N 0.014 120.367 120.400 -0.078 0.000 2.217 80 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 80 K C 1.661 178.165 176.600 -0.160 0.000 1.051 80 K CA 0.655 56.886 56.287 -0.093 0.000 0.952 80 K CB 0.384 32.828 32.500 -0.093 0.000 0.736 80 K HN -0.079 nan 8.250 nan 0.000 0.453 81 K N -0.559 119.636 120.400 -0.341 0.000 2.367 81 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 81 K C -0.048 176.243 176.600 -0.514 0.000 1.060 81 K CA 0.305 56.279 56.287 -0.521 0.000 1.022 81 K CB 0.712 32.688 32.500 -0.874 0.000 0.894 81 K HN -0.020 nan 8.250 nan 0.000 0.540 82 F N -0.106 119.839 119.950 -0.008 0.000 2.546 82 F HA 0.282 4.808 4.527 -0.000 0.000 0.320 82 F C -0.164 175.747 175.800 0.186 0.000 1.076 82 F CA -1.618 56.435 58.000 0.087 0.000 0.928 82 F CB 1.376 40.387 39.000 0.018 0.000 1.189 82 F HN -0.180 nan 8.300 nan 0.000 0.465 83 Y N 3.286 123.797 120.300 0.351 0.000 2.320 83 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 83 Y C -0.500 175.546 175.900 0.245 0.000 1.055 83 Y CA -0.770 57.486 58.100 0.259 0.000 1.143 83 Y CB 0.850 39.465 38.460 0.258 0.000 1.193 83 Y HN 0.615 nan 8.280 nan 0.000 0.477 84 R N 5.264 125.559 120.500 -0.341 0.000 2.549 84 R HA 0.306 4.646 4.340 -0.000 0.000 0.291 84 R C -1.883 174.154 176.300 -0.438 0.000 1.164 84 R CA -0.407 55.536 56.100 -0.261 0.000 0.973 84 R CB 0.869 31.101 30.300 -0.113 0.000 1.210 84 R HN 0.691 nan 8.270 nan 0.000 0.422 85 E N 2.194 122.162 120.200 -0.386 0.000 2.343 85 E HA 0.517 4.866 4.350 -0.000 0.000 0.270 85 E C 0.028 176.595 176.600 -0.055 0.000 0.895 85 E CA -0.038 56.217 56.400 -0.242 0.000 0.767 85 E CB 2.067 31.615 29.700 -0.254 0.000 1.248 85 E HN 0.862 nan 8.360 nan 0.000 0.440 86 G N 0.141 108.931 108.800 -0.018 0.000 2.698 86 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.233 86 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.233 86 G C -0.918 174.065 174.900 0.139 0.000 1.352 86 G CA -0.308 44.816 45.100 0.041 0.000 0.879 86 G HN 0.448 nan 8.290 nan 0.000 0.567 87 V N 0.336 120.304 119.914 0.090 0.000 2.488 87 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 87 V C 0.736 176.829 176.094 -0.002 0.000 1.027 87 V CA -0.072 62.240 62.300 0.020 0.000 0.862 87 V CB 1.363 33.159 31.823 -0.045 0.000 1.008 87 V HN 0.918 nan 8.190 nan 0.000 0.428 88 F N 5.260 125.064 119.950 -0.243 0.000 2.128 88 F HA 0.191 4.717 4.527 -0.000 0.000 0.295 88 F C 0.752 176.400 175.800 -0.253 0.000 1.100 88 F CA 1.258 59.106 58.000 -0.252 0.000 1.260 88 F CB 0.557 39.398 39.000 -0.265 0.000 1.009 88 F HN 0.261 nan 8.300 nan 0.000 0.476 89 V N 2.210 121.898 119.914 -0.377 0.000 2.443 89 V HA 0.303 4.423 4.120 -0.000 0.000 0.293 89 V C -0.447 175.433 176.094 -0.358 0.000 1.021 89 V CA -1.092 60.941 62.300 -0.445 0.000 0.848 89 V CB 1.169 32.668 31.823 -0.540 0.000 0.998 89 V HN 0.114 nan 8.190 nan 0.000 0.424 90 N N 2.482 121.036 118.700 -0.244 0.000 2.472 90 N HA 0.556 5.296 4.740 -0.000 0.000 0.289 90 N C 0.954 176.368 175.510 -0.159 0.000 1.156 90 N CA 0.899 53.836 53.050 -0.189 0.000 0.940 90 N CB 1.964 40.382 38.487 -0.115 0.000 1.200 90 N HN 1.040 nan 8.380 nan 0.000 0.511 91 G N -0.222 108.499 108.800 -0.132 0.000 2.137 91 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.237 91 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.237 91 G C 0.199 175.047 174.900 -0.087 0.000 1.002 91 G CA 0.346 45.392 45.100 -0.091 0.000 0.702 91 G HN 0.833 nan 8.290 nan 0.000 0.515 92 A N -0.650 122.097 122.820 -0.121 0.000 2.346 92 A HA 0.966 5.286 4.320 -0.000 0.000 0.252 92 A C 0.745 178.331 177.584 0.003 0.000 1.089 92 A CA 1.052 53.054 52.037 -0.058 0.000 0.797 92 A CB 0.935 19.825 19.000 -0.184 0.000 1.047 92 A HN 2.235 nan 8.150 nan 0.000 0.494 93 A N 0.184 123.043 122.820 0.065 0.000 2.566 93 A HA 0.753 5.072 4.320 -0.000 0.000 0.292 93 A C -0.780 176.778 177.584 -0.043 0.000 1.112 93 A CA -0.580 51.430 52.037 -0.046 0.000 0.707 93 A CB 1.369 20.273 19.000 -0.160 0.000 1.302 93 A HN 0.872 nan 8.150 nan 0.000 0.409 94 Q N -0.842 118.808 119.800 -0.250 0.000 2.482 94 Q HA 0.666 5.006 4.340 -0.000 0.000 0.286 94 Q C -0.344 175.359 176.000 -0.495 0.000 1.007 94 Q CA -0.439 55.080 55.803 -0.473 0.000 0.801 94 Q CB 2.768 31.006 28.738 -0.833 0.000 1.455 94 Q HN 1.801 nan 8.270 nan 0.000 0.398 95 G N 0.076 108.599 108.800 -0.462 0.000 2.327 95 G HA2 0.276 4.236 3.960 -0.000 0.000 0.291 95 G HA3 0.276 4.236 3.960 -0.000 0.000 0.291 95 G C -2.296 172.565 174.900 -0.064 0.000 1.290 95 G CA -0.796 44.271 45.100 -0.055 0.000 0.857 95 G HN 0.352 nan 8.290 nan 0.000 0.520 96 Y N -0.620 119.914 120.300 0.389 0.000 2.360 96 Y HA 0.777 5.327 4.550 -0.000 0.000 0.337 96 Y C 0.290 176.235 175.900 0.075 0.000 1.039 96 Y CA -0.727 57.480 58.100 0.179 0.000 1.109 96 Y CB 1.979 40.611 38.460 0.286 0.000 1.201 96 Y HN 0.443 nan 8.280 nan 0.000 0.458 97 L N 4.374 125.501 121.223 -0.159 0.000 2.371 97 L HA 0.681 5.020 4.340 -0.000 0.000 0.262 97 L C -0.573 176.192 176.870 -0.174 0.000 1.006 97 L CA -0.822 53.824 54.840 -0.322 0.000 0.818 97 L CB 2.223 43.797 42.059 -0.809 0.000 1.354 97 L HN 0.573 nan 8.230 nan 0.000 0.415 98 I N -2.389 118.157 120.570 -0.040 0.000 3.002 98 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 98 I C -0.958 175.251 176.117 0.154 0.000 1.087 98 I CA -0.967 60.392 61.300 0.099 0.000 1.017 98 I CB 2.051 40.076 38.000 0.042 0.000 1.226 98 I HN 0.647 nan 8.210 nan 0.000 0.443 99 D N 2.762 123.334 120.400 0.286 0.000 2.443 99 D HA -0.047 4.592 4.640 -0.000 0.000 0.239 99 D C 0.367 176.800 176.300 0.222 0.000 1.136 99 D CA -0.175 53.986 54.000 0.269 0.000 0.879 99 D CB 1.898 42.949 40.800 0.418 0.000 1.195 99 D HN 0.835 nan 8.370 nan 0.000 0.443 100 K N 2.081 122.586 120.400 0.176 0.000 2.097 100 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 100 K C 2.019 178.709 176.600 0.149 0.000 1.049 100 K CA 1.078 57.447 56.287 0.138 0.000 0.933 100 K CB 0.038 32.600 32.500 0.104 0.000 0.717 100 K HN 0.452 nan 8.250 nan 0.000 0.442 101 K N -0.088 120.413 120.400 0.168 0.000 2.020 101 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 101 K C 1.757 178.447 176.600 0.150 0.000 1.050 101 K CA 2.163 58.530 56.287 0.133 0.000 0.929 101 K CB -0.188 32.383 32.500 0.119 0.000 0.714 101 K HN 0.123 nan 8.250 nan 0.000 0.443 102 T N 0.705 115.380 114.554 0.202 0.000 2.777 102 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 102 T C 1.863 176.744 174.700 0.301 0.000 1.040 102 T CA 1.123 63.382 62.100 0.264 0.000 1.141 102 T CB -0.303 68.681 68.868 0.193 0.000 0.868 102 T HN 0.440 nan 8.240 nan 0.000 0.444 103 A N 2.228 125.194 122.820 0.243 0.000 1.892 103 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 103 A C 2.120 179.798 177.584 0.156 0.000 1.188 103 A CA 2.033 54.188 52.037 0.197 0.000 0.631 103 A CB -0.769 18.323 19.000 0.154 0.000 0.822 103 A HN 0.357 nan 8.150 nan 0.000 0.447 104 D N -1.222 119.250 120.400 0.121 0.000 2.144 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 104 D C 2.088 178.408 176.300 0.033 0.000 0.978 104 D CA 1.488 55.531 54.000 0.072 0.000 0.833 104 D CB -0.391 40.443 40.800 0.058 0.000 0.961 104 D HN 0.718 nan 8.370 nan 0.000 0.470 105 Q N -0.744 119.068 119.800 0.021 0.000 2.079 105 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 105 Q C 0.953 176.779 176.000 -0.290 0.000 0.974 105 Q CA 1.238 56.947 55.803 -0.156 0.000 0.840 105 Q CB 0.047 28.662 28.738 -0.205 0.000 0.898 105 Q HN 0.366 nan 8.270 nan 0.000 0.430 106 Y N 0.042 120.354 120.300 0.019 0.000 2.507 106 Y HA 0.239 4.788 4.550 -0.000 0.000 0.254 106 Y C -0.272 175.641 175.900 0.023 0.000 1.171 106 Y CA -0.369 57.740 58.100 0.015 0.000 1.238 106 Y CB 0.942 39.408 38.460 0.010 0.000 1.148 106 Y HN -0.098 nan 8.280 nan 0.000 0.525 107 K N 0.612 121.090 120.400 0.130 0.000 3.257 107 K HA -0.210 4.110 4.320 -0.000 0.000 0.270 107 K C -0.747 175.913 176.600 0.099 0.000 0.984 107 K CA 0.686 57.028 56.287 0.091 0.000 0.739 107 K CB -2.239 30.295 32.500 0.057 0.000 1.351 107 K HN 0.463 nan 8.250 nan 0.000 0.463 108 I N 1.200 121.844 120.570 0.123 0.000 2.297 108 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 108 I C 1.654 177.813 176.117 0.071 0.000 1.033 108 I CA -0.086 61.269 61.300 0.091 0.000 1.253 108 I CB 1.167 39.235 38.000 0.114 0.000 1.396 108 I HN 0.285 nan 8.210 nan 0.000 0.476 109 T N 0.651 115.229 114.554 0.041 0.000 2.959 109 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 109 T C 0.539 175.245 174.700 0.010 0.000 1.003 109 T CA -0.200 61.926 62.100 0.042 0.000 0.950 109 T CB 0.235 69.123 68.868 0.032 0.000 1.090 109 T HN 0.447 nan 8.240 nan 0.000 0.503 110 N N 0.304 118.985 118.700 -0.032 0.000 2.260 110 N HA 0.368 5.108 4.740 -0.000 0.000 0.293 110 N C 0.209 175.647 175.510 -0.120 0.000 1.058 110 N CA -0.498 52.501 53.050 -0.086 0.000 0.824 110 N CB 2.475 40.894 38.487 -0.113 0.000 1.551 110 N HN 0.099 nan 8.380 nan 0.000 0.475 111 I N 2.632 123.108 120.570 -0.156 0.000 2.567 111 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 111 I C 1.907 177.908 176.117 -0.194 0.000 1.184 111 I CA 1.222 62.404 61.300 -0.197 0.000 1.451 111 I CB 0.145 38.007 38.000 -0.230 0.000 1.089 111 I HN 0.692 nan 8.210 nan 0.000 0.441 112 A N -0.096 122.599 122.820 -0.209 0.000 2.019 112 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 112 A C 2.101 179.628 177.584 -0.096 0.000 1.164 112 A CA 1.467 53.411 52.037 -0.155 0.000 0.644 112 A CB -0.519 18.384 19.000 -0.163 0.000 0.805 112 A HN 0.602 nan 8.150 nan 0.000 0.449 113 Q N -1.079 118.664 119.800 -0.095 0.000 2.364 113 Q HA -0.048 4.292 4.340 -0.000 0.000 0.209 113 Q C 1.012 176.972 176.000 -0.067 0.000 0.977 113 Q CA 0.701 56.468 55.803 -0.062 0.000 0.885 113 Q CB -0.204 28.509 28.738 -0.041 0.000 0.941 113 Q HN 0.533 nan 8.270 nan 0.000 0.464 114 L N 0.378 121.535 121.223 -0.109 0.000 2.610 114 L HA -0.051 4.289 4.340 -0.000 0.000 0.232 114 L C 1.529 178.369 176.870 -0.049 0.000 1.149 114 L CA 1.130 55.905 54.840 -0.108 0.000 0.872 114 L CB -0.053 41.868 42.059 -0.230 0.000 0.992 114 L HN 0.005 nan 8.230 nan 0.000 0.447 115 K N -0.622 119.757 120.400 -0.036 0.000 2.283 115 K HA -0.097 4.222 4.320 -0.000 0.000 0.202 115 K C 0.496 177.092 176.600 -0.006 0.000 1.048 115 K CA 0.360 56.641 56.287 -0.010 0.000 0.948 115 K CB -0.056 32.441 32.500 -0.004 0.000 0.742 115 K HN 0.185 nan 8.250 nan 0.000 0.458 116 D N 1.073 121.466 120.400 -0.013 0.000 2.339 116 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 116 D C -1.933 174.361 176.300 -0.010 0.000 1.214 116 D CA -2.404 51.591 54.000 -0.008 0.000 0.877 116 D CB 1.455 42.250 40.800 -0.008 0.000 1.111 116 D HN -0.146 nan 8.370 nan 0.000 0.478 117 P HA -0.143 nan 4.420 nan 0.000 0.219 117 P C 1.057 178.347 177.300 -0.017 0.000 1.146 117 P CA 1.022 64.121 63.100 -0.002 0.000 0.808 117 P CB 0.294 31.996 31.700 0.004 0.000 0.779 118 K N -0.918 119.467 120.400 -0.025 0.000 2.217 118 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 118 K C 1.889 178.426 176.600 -0.105 0.000 1.051 118 K CA 0.920 57.179 56.287 -0.047 0.000 0.952 118 K CB -0.516 31.971 32.500 -0.023 0.000 0.736 118 K HN 0.216 nan 8.250 nan 0.000 0.453 119 I N 0.861 121.377 120.570 -0.091 0.000 2.277 119 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 119 I C 2.428 178.511 176.117 -0.056 0.000 1.094 119 I CA 0.786 62.007 61.300 -0.133 0.000 1.393 119 I CB -1.308 36.655 38.000 -0.061 0.000 1.078 119 I HN -0.030 nan 8.210 nan 0.000 0.417 120 A N 0.916 123.739 122.820 0.005 0.000 1.940 120 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 120 A C 2.399 180.028 177.584 0.075 0.000 1.176 120 A CA 1.914 53.999 52.037 0.080 0.000 0.631 120 A CB -0.640 18.386 19.000 0.044 0.000 0.814 120 A HN 0.387 nan 8.150 nan 0.000 0.446 121 K N -0.145 120.245 120.400 -0.016 0.000 2.209 121 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 121 K C 1.665 178.195 176.600 -0.118 0.000 1.048 121 K CA 1.019 57.285 56.287 -0.036 0.000 0.940 121 K CB -0.350 32.123 32.500 -0.046 0.000 0.729 121 K HN 0.523 nan 8.250 nan 0.000 0.451 122 L N -0.141 120.907 121.223 -0.291 0.000 2.187 122 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 122 L C 1.307 177.829 176.870 -0.580 0.000 1.100 122 L CA 1.206 55.710 54.840 -0.559 0.000 0.765 122 L CB -0.257 41.206 42.059 -0.995 0.000 0.904 122 L HN 0.149 nan 8.230 nan 0.000 0.437 123 F N -1.531 118.397 119.950 -0.037 0.000 2.641 123 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 123 F C 0.703 176.556 175.800 0.088 0.000 1.098 123 F CA -0.830 57.198 58.000 0.047 0.000 1.318 123 F CB -0.004 39.026 39.000 0.050 0.000 1.035 123 F HN -0.095 nan 8.300 nan 0.000 0.551 124 D N 0.850 121.337 120.400 0.146 0.000 2.317 124 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 124 D C 1.162 177.521 176.300 0.099 0.000 1.174 124 D CA 0.275 54.349 54.000 0.122 0.000 0.866 124 D CB 1.194 42.034 40.800 0.067 0.000 1.127 124 D HN 0.191 nan 8.370 nan 0.000 0.467 125 T N 0.225 114.847 114.554 0.113 0.000 3.001 125 T HA 0.005 4.355 4.350 -0.000 0.000 0.251 125 T C 0.935 175.675 174.700 0.067 0.000 1.040 125 T CA -0.156 61.998 62.100 0.090 0.000 0.985 125 T CB -0.083 68.849 68.868 0.106 0.000 1.011 125 T HN 0.385 nan 8.240 nan 0.000 0.509 126 N N 0.682 119.421 118.700 0.065 0.000 2.171 126 N HA 0.282 5.022 4.740 -0.000 0.000 0.212 126 N C 1.428 176.962 175.510 0.040 0.000 1.184 126 N CA 0.381 53.461 53.050 0.050 0.000 0.888 126 N CB 0.180 38.697 38.487 0.051 0.000 1.038 126 N HN 0.519 nan 8.380 nan 0.000 0.517 127 G N 1.507 110.331 108.800 0.040 0.000 2.176 127 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.253 127 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.253 127 G C 0.299 175.217 174.900 0.030 0.000 0.979 127 G CA 0.482 45.600 45.100 0.030 0.000 0.641 127 G HN 0.604 nan 8.290 nan 0.000 0.530 128 D N -0.071 120.352 120.400 0.037 0.000 2.340 128 D HA 0.387 5.027 4.640 -0.000 0.000 0.220 128 D C 1.898 178.219 176.300 0.036 0.000 1.039 128 D CA 0.964 54.985 54.000 0.035 0.000 0.866 128 D CB -0.477 40.346 40.800 0.038 0.000 0.913 128 D HN 1.576 nan 8.370 nan 0.000 0.523 129 G N 0.083 108.906 108.800 0.037 0.000 2.268 129 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.240 129 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.240 129 G C 0.237 175.166 174.900 0.049 0.000 1.010 129 G CA 0.179 45.299 45.100 0.034 0.000 0.618 129 G HN 0.481 nan 8.290 nan 0.000 0.516 130 K N 1.310 121.750 120.400 0.066 0.000 2.218 130 K HA 0.663 4.983 4.320 -0.000 0.000 0.276 130 K C 0.717 177.398 176.600 0.135 0.000 1.022 130 K CA 0.017 56.358 56.287 0.090 0.000 0.946 130 K CB 1.426 33.978 32.500 0.088 0.000 1.000 130 K HN 0.586 nan 8.250 nan 0.000 0.468 131 A N 2.955 125.880 122.820 0.175 0.000 2.546 131 A HA -0.019 4.301 4.320 -0.000 0.000 0.243 131 A C -0.389 177.384 177.584 0.314 0.000 1.063 131 A CA 0.124 52.332 52.037 0.285 0.000 0.757 131 A CB 0.031 19.193 19.000 0.270 0.000 0.991 131 A HN 0.667 nan 8.150 nan 0.000 0.503 132 D N 2.503 123.103 120.400 0.334 0.000 2.428 132 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 132 D C -0.706 175.750 176.300 0.260 0.000 1.123 132 D CA -0.064 54.089 54.000 0.256 0.000 0.869 132 D CB 1.241 42.159 40.800 0.198 0.000 1.032 132 D HN 0.421 nan 8.370 nan 0.000 0.506 133 L N 2.738 124.048 121.223 0.144 0.000 2.281 133 L HA 0.181 4.521 4.340 -0.000 0.000 0.285 133 L C 0.054 176.959 176.870 0.059 0.000 1.074 133 L CA -0.003 54.752 54.840 -0.142 0.000 0.817 133 L CB 1.006 42.854 42.059 -0.352 0.000 1.168 133 L HN 0.081 nan 8.230 nan 0.000 0.434 134 T N 5.384 120.002 114.554 0.107 0.000 2.751 134 T HA 0.553 4.902 4.350 -0.000 0.000 0.290 134 T C 0.449 175.360 174.700 0.352 0.000 0.919 134 T CA 0.289 62.513 62.100 0.207 0.000 1.136 134 T CB 0.337 69.302 68.868 0.162 0.000 0.875 134 T HN 0.899 nan 8.240 nan 0.000 0.532 135 G N 1.101 110.143 108.800 0.402 0.000 3.262 135 G HA2 0.508 4.468 3.960 -0.000 0.000 0.229 135 G HA3 0.508 4.468 3.960 -0.000 0.000 0.229 135 G C -0.750 174.402 174.900 0.419 0.000 1.280 135 G CA -0.500 44.888 45.100 0.480 0.000 0.951 135 G HN 0.728 nan 8.290 nan 0.000 0.589 136 c N 0.507 119.317 118.600 0.350 0.000 2.370 136 c HA 0.492 5.061 4.570 -0.000 0.000 0.354 136 c C 0.179 174.087 174.090 -0.304 0.000 1.218 136 c CA -1.016 55.345 56.329 0.054 0.000 2.154 136 c CB 0.345 42.911 42.510 0.093 0.000 2.391 136 c HN 0.612 nan 8.230 nan 0.000 0.540 137 N N 2.745 120.890 118.700 -0.926 0.000 2.454 137 N HA 0.177 4.917 4.740 -0.000 0.000 0.254 137 N C -2.596 172.558 175.510 -0.594 0.000 1.228 137 N CA -0.957 51.518 53.050 -0.958 0.000 0.900 137 N CB -0.099 37.417 38.487 -1.619 0.000 1.089 137 N HN 0.410 nan 8.380 nan 0.000 0.449 138 P HA 0.048 nan 4.420 nan 0.000 0.262 138 P C 0.849 178.064 177.300 -0.141 0.000 1.182 138 P CA 0.861 63.842 63.100 -0.199 0.000 0.761 138 P CB 0.386 31.994 31.700 -0.153 0.000 0.795 139 G N 1.024 109.813 108.800 -0.017 0.000 2.234 139 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 139 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 139 G C -0.347 174.739 174.900 0.310 0.000 0.997 139 G CA -0.680 44.482 45.100 0.103 0.000 0.623 139 G HN 0.317 nan 8.290 nan 0.000 0.514 140 W N 1.260 122.577 121.300 0.029 0.000 2.170 140 W HA 0.589 5.249 4.660 -0.000 0.000 0.336 140 W C 1.562 178.022 176.519 -0.098 0.000 1.283 140 W CA -0.068 57.289 57.345 0.019 0.000 1.224 140 W CB 0.472 29.861 29.460 -0.117 0.000 1.132 140 W HN 0.253 nan 8.180 nan 0.000 0.571 141 G N 1.021 109.834 108.800 0.022 0.000 2.450 141 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 141 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 141 G C 1.429 176.266 174.900 -0.105 0.000 1.130 141 G CA 1.434 46.509 45.100 -0.042 0.000 0.760 141 G HN 0.710 nan 8.290 nan 0.000 0.557 142 c N -0.263 118.209 118.600 -0.214 0.000 2.456 142 c HA 0.187 4.757 4.570 -0.000 0.000 0.279 142 c C 2.333 176.297 174.090 -0.209 0.000 1.427 142 c CA 0.721 56.846 56.329 -0.339 0.000 1.778 142 c CB -0.868 41.224 42.510 -0.697 0.000 1.842 142 c HN 0.596 nan 8.230 nan 0.000 0.531 143 E N 2.040 122.225 120.200 -0.025 0.000 2.038 143 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 143 E C 2.392 179.033 176.600 0.069 0.000 1.000 143 E CA 1.804 58.258 56.400 0.089 0.000 0.803 143 E CB -0.647 29.088 29.700 0.058 0.000 0.750 143 E HN 0.659 nan 8.360 nan 0.000 0.448 144 G N 0.534 109.349 108.800 0.026 0.000 2.402 144 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 144 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 144 G C 1.662 176.578 174.900 0.027 0.000 1.162 144 G CA 0.984 46.101 45.100 0.028 0.000 0.777 144 G HN 0.438 nan 8.290 nan 0.000 0.539 145 A N 0.868 123.688 122.820 -0.001 0.000 1.877 145 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 145 A C 2.406 180.023 177.584 0.056 0.000 1.186 145 A CA 1.333 53.391 52.037 0.035 0.000 0.620 145 A CB -0.397 18.687 19.000 0.140 0.000 0.822 145 A HN 0.360 nan 8.150 nan 0.000 0.443 146 I N 0.024 120.580 120.570 -0.022 0.000 2.179 146 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 146 I C 2.172 178.257 176.117 -0.055 0.000 1.088 146 I CA 1.344 62.606 61.300 -0.062 0.000 1.357 146 I CB -0.507 37.238 38.000 -0.424 0.000 1.051 146 I HN 0.301 nan 8.210 nan 0.000 0.409 147 N N 0.060 118.761 118.700 0.003 0.000 2.120 147 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 147 N C 1.827 177.342 175.510 0.009 0.000 1.024 147 N CA 1.470 54.550 53.050 0.050 0.000 0.852 147 N CB -0.626 37.924 38.487 0.105 0.000 1.003 147 N HN 0.464 nan 8.380 nan 0.000 0.424 148 H N 0.905 119.931 119.070 -0.073 0.000 2.321 148 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 148 H C 1.927 177.120 175.328 -0.224 0.000 1.087 148 H CA 1.845 57.826 56.048 -0.112 0.000 1.319 148 H CB 0.136 29.839 29.762 -0.099 0.000 1.379 148 H HN 0.280 nan 8.280 nan 0.000 0.501 149 Q N -0.270 119.414 119.800 -0.194 0.000 2.083 149 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 149 Q C 2.526 178.172 176.000 -0.591 0.000 0.969 149 Q CA 1.233 56.683 55.803 -0.588 0.000 0.838 149 Q CB 0.108 28.642 28.738 -0.340 0.000 0.900 149 Q HN 0.492 nan 8.270 nan 0.000 0.436 150 L N 0.157 121.235 121.223 -0.242 0.000 2.083 150 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 150 L C 2.490 179.280 176.870 -0.134 0.000 1.083 150 L CA 0.996 55.758 54.840 -0.129 0.000 0.752 150 L CB -0.618 41.413 42.059 -0.047 0.000 0.899 150 L HN 0.222 nan 8.230 nan 0.000 0.433 151 A N 0.120 122.835 122.820 -0.174 0.000 1.855 151 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 151 A C 2.550 180.030 177.584 -0.172 0.000 1.191 151 A CA 1.647 53.594 52.037 -0.150 0.000 0.613 151 A CB -0.751 18.151 19.000 -0.163 0.000 0.829 151 A HN 0.379 nan 8.150 nan 0.000 0.442 152 A N -1.394 121.225 122.820 -0.335 0.000 1.940 152 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 152 A C 1.874 179.477 177.584 0.032 0.000 1.176 152 A CA 1.396 53.303 52.037 -0.217 0.000 0.631 152 A CB -0.786 17.965 19.000 -0.415 0.000 0.814 152 A HN 0.705 nan 8.150 nan 0.000 0.446 153 Y N -0.733 119.504 120.300 -0.105 0.000 2.461 153 Y HA 0.179 4.729 4.550 -0.000 0.000 0.277 153 Y C 0.121 175.994 175.900 -0.045 0.000 1.182 153 Y CA -0.036 57.989 58.100 -0.126 0.000 1.276 153 Y CB -0.065 38.256 38.460 -0.232 0.000 1.087 153 Y HN 0.417 nan 8.280 nan 0.000 0.519 154 E N 0.359 120.617 120.200 0.096 0.000 2.389 154 E HA -0.251 4.099 4.350 -0.000 0.000 0.243 154 E C 0.329 176.958 176.600 0.047 0.000 1.154 154 E CA 0.201 56.637 56.400 0.061 0.000 0.723 154 E CB -1.583 28.160 29.700 0.071 0.000 1.261 154 E HN 0.606 nan 8.360 nan 0.000 0.390 155 L N -0.387 120.861 121.223 0.041 0.000 2.616 155 L HA 0.029 4.369 4.340 -0.000 0.000 0.229 155 L C 2.538 179.430 176.870 0.038 0.000 1.110 155 L CA 0.960 55.823 54.840 0.038 0.000 0.884 155 L CB 0.091 42.178 42.059 0.045 0.000 1.115 155 L HN 0.303 nan 8.230 nan 0.000 0.481 156 T N -4.019 110.551 114.554 0.026 0.000 2.962 156 T HA -0.085 4.264 4.350 -0.000 0.000 0.270 156 T C 1.533 176.256 174.700 0.038 0.000 1.088 156 T CA 0.900 63.020 62.100 0.032 0.000 1.127 156 T CB -0.213 68.667 68.868 0.020 0.000 0.883 156 T HN 0.175 nan 8.240 nan 0.000 0.493 157 N N 1.575 120.294 118.700 0.033 0.000 2.457 157 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 157 N C 1.664 177.197 175.510 0.039 0.000 1.050 157 N CA 1.529 54.598 53.050 0.032 0.000 0.906 157 N CB 0.024 38.526 38.487 0.025 0.000 0.968 157 N HN 0.827 nan 8.380 nan 0.000 0.445 158 T N -3.827 110.755 114.554 0.045 0.000 3.043 158 T HA 0.333 4.683 4.350 -0.000 0.000 0.272 158 T C 0.180 174.929 174.700 0.082 0.000 0.990 158 T CA -0.239 61.892 62.100 0.052 0.000 0.897 158 T CB 0.268 69.156 68.868 0.034 0.000 1.111 158 T HN -0.245 nan 8.240 nan 0.000 0.529 159 V N 1.757 121.729 119.914 0.098 0.000 2.623 159 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 159 V C -0.585 175.590 176.094 0.136 0.000 1.054 159 V CA -0.710 61.682 62.300 0.154 0.000 0.882 159 V CB 1.960 33.897 31.823 0.190 0.000 1.002 159 V HN 0.298 nan 8.190 nan 0.000 0.424 160 T N 3.142 117.789 114.554 0.155 0.000 2.767 160 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 160 T C -0.233 174.576 174.700 0.182 0.000 0.973 160 T CA -0.179 62.006 62.100 0.141 0.000 0.996 160 T CB 0.317 69.256 68.868 0.118 0.000 0.927 160 T HN 0.760 nan 8.240 nan 0.000 0.456 161 H N 4.710 123.807 119.070 0.045 0.000 3.004 161 H HA 0.158 4.714 4.556 -0.000 0.000 0.267 161 H C -0.185 175.159 175.328 0.026 0.000 1.165 161 H CA -0.917 55.148 56.048 0.029 0.000 1.450 161 H CB 0.114 29.886 29.762 0.017 0.000 1.488 161 H HN 0.372 nan 8.280 nan 0.000 0.478 162 N N 4.953 123.760 118.700 0.179 0.000 2.430 162 N HA 0.065 4.805 4.740 -0.000 0.000 0.265 162 N C -0.678 174.820 175.510 -0.020 0.000 1.100 162 N CA 0.140 53.224 53.050 0.056 0.000 0.961 162 N CB 1.449 39.990 38.487 0.090 0.000 1.075 162 N HN 0.715 nan 8.380 nan 0.000 0.478 163 Q N 0.478 120.199 119.800 -0.131 0.000 2.394 163 Q HA 0.737 5.077 4.340 -0.000 0.000 0.273 163 Q C 0.182 176.109 176.000 -0.123 0.000 1.089 163 Q CA -1.020 54.667 55.803 -0.193 0.000 0.812 163 Q CB 2.565 31.095 28.738 -0.346 0.000 1.353 163 Q HN 0.725 nan 8.270 nan 0.000 0.438 164 G N 1.605 110.326 108.800 -0.131 0.000 2.570 164 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.072 164 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.072 164 G C -1.333 173.496 174.900 -0.118 0.000 1.030 164 G CA -0.453 44.586 45.100 -0.102 0.000 1.277 164 G HN 0.457 nan 8.290 nan 0.000 0.559 165 N N 0.344 119.019 118.700 -0.041 0.000 2.546 165 N HA 0.299 5.039 4.740 -0.000 0.000 0.238 165 N C 0.503 176.071 175.510 0.097 0.000 0.984 165 N CA -0.649 52.407 53.050 0.010 0.000 0.935 165 N CB 0.995 39.510 38.487 0.045 0.000 1.122 165 N HN 0.499 nan 8.380 nan 0.000 0.510 166 Y N 4.273 124.567 120.300 -0.010 0.000 2.128 166 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 166 Y C 1.962 178.018 175.900 0.262 0.000 1.154 166 Y CA 2.453 60.636 58.100 0.138 0.000 1.149 166 Y CB 0.004 38.629 38.460 0.275 0.000 0.976 166 Y HN 0.625 nan 8.280 nan 0.000 0.505 167 A N 0.558 123.640 122.820 0.437 0.000 1.883 167 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 167 A C 2.412 180.163 177.584 0.278 0.000 1.186 167 A CA 2.140 54.462 52.037 0.476 0.000 0.624 167 A CB -1.586 17.788 19.000 0.623 0.000 0.822 167 A HN 0.645 nan 8.150 nan 0.000 0.444 168 A N -0.633 122.298 122.820 0.185 0.000 1.898 168 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 168 A C 2.264 179.884 177.584 0.059 0.000 1.181 168 A CA 1.772 53.877 52.037 0.112 0.000 0.620 168 A CB -0.549 18.501 19.000 0.083 0.000 0.819 168 A HN 0.537 nan 8.150 nan 0.000 0.442 169 M N -1.348 118.261 119.600 0.016 0.000 2.159 169 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 169 M C 2.104 178.353 176.300 -0.085 0.000 1.063 169 M CA 1.154 56.439 55.300 -0.025 0.000 1.110 169 M CB -0.415 32.175 32.600 -0.018 0.000 1.374 169 M HN 0.299 nan 8.290 nan 0.000 0.411 170 M N 0.000 119.485 119.600 -0.192 0.000 2.229 170 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 170 M C 2.473 178.767 176.300 -0.010 0.000 1.063 170 M CA 1.356 56.505 55.300 -0.252 0.000 1.114 170 M CB -1.351 30.927 32.600 -0.537 0.000 1.387 170 M HN 0.310 nan 8.290 nan 0.000 0.420 171 A N 0.518 123.412 122.820 0.124 0.000 1.908 171 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 171 A C 1.871 179.492 177.584 0.062 0.000 1.181 171 A CA 2.014 54.127 52.037 0.127 0.000 0.627 171 A CB -0.682 18.380 19.000 0.104 0.000 0.818 171 A HN 0.386 nan 8.150 nan 0.000 0.445 172 D N -0.731 119.692 120.400 0.037 0.000 2.117 172 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 172 D C 2.020 178.340 176.300 0.034 0.000 0.982 172 D CA 1.776 55.797 54.000 0.034 0.000 0.828 172 D CB -0.724 40.094 40.800 0.031 0.000 0.967 172 D HN 0.385 nan 8.370 nan 0.000 0.464 173 T N 0.961 115.516 114.554 0.001 0.000 2.746 173 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 173 T C 2.198 176.913 174.700 0.024 0.000 1.039 173 T CA 0.576 62.675 62.100 -0.003 0.000 1.142 173 T CB -0.179 68.624 68.868 -0.108 0.000 0.866 173 T HN 0.146 nan 8.240 nan 0.000 0.444 174 I N 0.774 121.344 120.570 0.001 0.000 2.315 174 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 174 I C 2.744 178.946 176.117 0.141 0.000 1.117 174 I CA 0.856 62.201 61.300 0.075 0.000 1.404 174 I CB -0.318 37.724 38.000 0.070 0.000 1.071 174 I HN 0.226 nan 8.210 nan 0.000 0.419 175 S N 0.720 116.474 115.700 0.090 0.000 2.368 175 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 175 S C 2.277 176.917 174.600 0.067 0.000 1.030 175 S CA 1.501 59.743 58.200 0.070 0.000 0.999 175 S CB -0.242 62.986 63.200 0.047 0.000 0.844 175 S HN 0.344 nan 8.310 nan 0.000 0.459 176 R N -0.928 119.621 120.500 0.082 0.000 2.081 176 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 176 R C 2.252 178.611 176.300 0.098 0.000 1.131 176 R CA 1.859 58.009 56.100 0.083 0.000 0.960 176 R CB -0.745 29.616 30.300 0.102 0.000 0.856 176 R HN 0.615 nan 8.270 nan 0.000 0.436 177 Y N 1.539 121.863 120.300 0.039 0.000 2.151 177 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 177 Y C 1.619 177.541 175.900 0.036 0.000 1.166 177 Y CA 1.960 60.088 58.100 0.047 0.000 1.163 177 Y CB -0.052 38.428 38.460 0.033 0.000 0.974 177 Y HN -0.001 nan 8.280 nan 0.000 0.511 178 K N 0.122 120.456 120.400 -0.110 0.000 2.283 178 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 178 K C 1.605 178.112 176.600 -0.156 0.000 1.048 178 K CA 1.368 57.544 56.287 -0.184 0.000 0.948 178 K CB -0.096 32.392 32.500 -0.019 0.000 0.742 178 K HN 0.528 nan 8.250 nan 0.000 0.458 179 E N -0.311 119.831 120.200 -0.096 0.000 2.482 179 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 179 E C 0.813 177.361 176.600 -0.087 0.000 1.047 179 E CA 0.386 56.746 56.400 -0.067 0.000 0.869 179 E CB 0.212 29.897 29.700 -0.024 0.000 0.836 179 E HN 0.452 nan 8.360 nan 0.000 0.520 180 G N 1.929 110.637 108.800 -0.153 0.000 2.136 180 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 180 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 180 G C -0.014 174.857 174.900 -0.049 0.000 0.989 180 G CA 0.143 45.163 45.100 -0.134 0.000 0.682 180 G HN 0.156 nan 8.290 nan 0.000 0.522 181 K N 0.483 120.875 120.400 -0.013 0.000 2.098 181 K HA 0.513 4.833 4.320 -0.000 0.000 0.261 181 K C -2.546 174.111 176.600 0.095 0.000 0.987 181 K CA -2.034 54.270 56.287 0.029 0.000 0.916 181 K CB 1.206 33.727 32.500 0.035 0.000 1.039 181 K HN -0.012 nan 8.250 nan 0.000 0.455 182 P HA 0.010 nan 4.420 nan 0.000 0.271 182 P C -1.011 176.501 177.300 0.354 0.000 1.216 182 P CA -0.440 62.740 63.100 0.134 0.000 0.776 182 P CB 0.753 32.284 31.700 -0.283 0.000 0.881 183 V N 0.350 120.590 119.914 0.543 0.000 3.040 183 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 183 V C -1.348 175.106 176.094 0.601 0.000 1.115 183 V CA -0.897 61.728 62.300 0.542 0.000 0.998 183 V CB 2.323 34.386 31.823 0.400 0.000 1.042 183 V HN 0.351 nan 8.190 nan 0.000 0.433 184 F N 5.521 125.641 119.950 0.283 0.000 2.653 184 F HA 0.863 5.390 4.527 -0.000 0.000 0.327 184 F C -1.296 174.638 175.800 0.223 0.000 1.195 184 F CA -1.453 56.563 58.000 0.027 0.000 0.993 184 F CB 1.569 40.401 39.000 -0.280 0.000 1.259 184 F HN 0.886 nan 8.300 nan 0.000 0.478 185 Y N 4.411 124.664 120.300 -0.079 0.000 2.624 185 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 185 Y C -2.170 173.746 175.900 0.026 0.000 1.155 185 Y CA -1.931 56.126 58.100 -0.072 0.000 1.046 185 Y CB 0.984 39.447 38.460 0.006 0.000 1.316 185 Y HN 0.606 nan 8.280 nan 0.000 0.457 186 Y N 1.388 121.716 120.300 0.046 0.000 2.334 186 Y HA 0.727 5.277 4.550 -0.000 0.000 0.328 186 Y C -0.426 175.584 175.900 0.184 0.000 1.130 186 Y CA 0.009 58.077 58.100 -0.054 0.000 1.163 186 Y CB 1.941 40.323 38.460 -0.130 0.000 1.207 186 Y HN 1.034 nan 8.280 nan 0.000 0.471 187 T N 4.903 119.045 114.554 -0.687 0.000 2.787 187 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 187 T C -2.053 172.243 174.700 -0.673 0.000 1.221 187 T CA -0.509 61.273 62.100 -0.529 0.000 1.006 187 T CB 0.557 69.326 68.868 -0.164 0.000 1.328 187 T HN 0.787 nan 8.240 nan 0.000 0.509 188 W N 0.589 121.565 121.300 -0.541 0.000 3.029 188 W HA 0.751 5.410 4.660 -0.000 0.000 0.339 188 W C -0.768 175.707 176.519 -0.074 0.000 1.198 188 W CA -0.959 56.175 57.345 -0.352 0.000 1.148 188 W CB 0.474 29.669 29.460 -0.441 0.000 1.451 188 W HN 0.782 nan 8.180 nan 0.000 0.564 189 T N -0.151 114.506 114.554 0.171 0.000 2.885 189 T HA 0.654 5.003 4.350 -0.000 0.000 0.285 189 T C -2.596 172.315 174.700 0.352 0.000 1.019 189 T CA -2.417 59.764 62.100 0.135 0.000 1.010 189 T CB 1.772 70.695 68.868 0.091 0.000 1.022 189 T HN 0.416 nan 8.240 nan 0.000 0.466 190 P HA 0.421 nan 4.420 nan 0.000 0.280 190 P C -1.542 175.882 177.300 0.207 0.000 1.244 190 P CA -0.157 63.046 63.100 0.172 0.000 0.784 190 P CB 0.423 32.202 31.700 0.131 0.000 0.913 191 Y N 2.066 122.250 120.300 -0.192 0.000 2.814 191 Y HA 0.184 4.734 4.550 -0.000 0.000 0.348 191 Y C 0.391 176.125 175.900 -0.277 0.000 1.245 191 Y CA -0.920 56.976 58.100 -0.340 0.000 1.086 191 Y CB 0.505 38.348 38.460 -1.028 0.000 1.373 191 Y HN 0.477 nan 8.280 nan 0.000 0.451 192 W N 1.080 121.900 121.300 -0.799 0.000 2.584 192 W HA 0.098 4.757 4.660 -0.000 0.000 0.264 192 W C 0.539 176.773 176.519 -0.476 0.000 1.264 192 W CA 1.121 58.111 57.345 -0.592 0.000 1.306 192 W CB -1.217 27.819 29.460 -0.706 0.000 1.110 192 W HN 0.281 nan 8.180 nan 0.000 0.606 193 V N 2.397 121.744 119.914 -0.945 0.000 2.332 193 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 193 V C 2.568 178.454 176.094 -0.346 0.000 1.055 193 V CA 2.713 64.555 62.300 -0.763 0.000 1.038 193 V CB -1.105 30.224 31.823 -0.823 0.000 0.651 193 V HN 0.162 nan 8.190 nan 0.000 0.450 194 S N -0.338 115.199 115.700 -0.272 0.000 2.474 194 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 194 S C 1.848 176.382 174.600 -0.109 0.000 0.997 194 S CA 1.035 59.129 58.200 -0.177 0.000 0.949 194 S CB -0.556 62.566 63.200 -0.129 0.000 0.766 194 S HN 0.698 nan 8.310 nan 0.000 0.517 195 N N 0.666 119.322 118.700 -0.075 0.000 2.354 195 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 195 N C 1.178 176.688 175.510 -0.000 0.000 1.021 195 N CA 0.785 53.824 53.050 -0.018 0.000 0.887 195 N CB 0.187 38.685 38.487 0.019 0.000 0.974 195 N HN 0.303 nan 8.380 nan 0.000 0.437 196 E N 0.121 120.319 120.200 -0.004 0.000 2.216 196 E HA 0.141 4.491 4.350 -0.000 0.000 0.192 196 E C 0.150 176.707 176.600 -0.071 0.000 0.973 196 E CA 0.305 56.714 56.400 0.015 0.000 0.851 196 E CB 0.623 30.382 29.700 0.099 0.000 0.804 196 E HN 0.337 nan 8.360 nan 0.000 0.477 197 L N 1.934 123.064 121.223 -0.155 0.000 2.401 197 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 197 L C -0.408 176.347 176.870 -0.192 0.000 1.004 197 L CA -0.359 54.339 54.840 -0.236 0.000 0.881 197 L CB 1.405 43.274 42.059 -0.316 0.000 1.219 197 L HN -0.336 nan 8.230 nan 0.000 0.441 198 K N 3.741 124.052 120.400 -0.147 0.000 2.211 198 K HA 0.422 4.742 4.320 -0.000 0.000 0.275 198 K C -2.486 174.029 176.600 -0.140 0.000 1.024 198 K CA -1.856 54.359 56.287 -0.120 0.000 0.887 198 K CB 1.281 33.747 32.500 -0.057 0.000 1.084 198 K HN 0.112 nan 8.250 nan 0.000 0.463 199 P HA -0.075 nan 4.420 nan 0.000 0.264 199 P C 0.641 177.909 177.300 -0.053 0.000 1.193 199 P CA 0.925 63.912 63.100 -0.189 0.000 0.763 199 P CB 0.612 32.173 31.700 -0.232 0.000 0.810 200 G N 2.287 111.074 108.800 -0.023 0.000 2.199 200 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.254 200 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.254 200 G C 0.827 175.741 174.900 0.023 0.000 0.982 200 G CA 0.719 45.831 45.100 0.019 0.000 0.632 200 G HN 0.619 nan 8.290 nan 0.000 0.529 201 K N -0.910 119.496 120.400 0.011 0.000 2.524 201 K HA 0.165 4.485 4.320 -0.000 0.000 0.210 201 K C 1.268 177.903 176.600 0.058 0.000 1.340 201 K CA 0.480 56.787 56.287 0.032 0.000 0.880 201 K CB 0.203 32.717 32.500 0.023 0.000 1.616 201 K HN 0.081 nan 8.250 nan 0.000 0.457 202 D N 0.837 121.245 120.400 0.013 0.000 2.323 202 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 202 D C 0.741 177.019 176.300 -0.036 0.000 0.973 202 D CA 0.838 54.843 54.000 0.008 0.000 0.890 202 D CB 1.043 41.702 40.800 -0.234 0.000 1.011 202 D HN 0.180 nan 8.370 nan 0.000 0.499 203 V N -1.340 118.523 119.914 -0.086 0.000 3.181 203 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 203 V C -0.545 175.485 176.094 -0.107 0.000 1.214 203 V CA -1.095 61.151 62.300 -0.089 0.000 1.053 203 V CB 2.183 33.915 31.823 -0.151 0.000 1.069 203 V HN -0.086 nan 8.190 nan 0.000 0.441 204 V N -2.811 117.047 119.914 -0.094 0.000 2.962 204 V HA 0.732 4.852 4.120 -0.000 0.000 0.313 204 V C -1.015 175.038 176.094 -0.068 0.000 1.099 204 V CA -0.925 61.338 62.300 -0.062 0.000 0.971 204 V CB 1.669 33.533 31.823 0.069 0.000 1.028 204 V HN 1.033 nan 8.190 nan 0.000 0.430 205 W N 2.319 123.650 121.300 0.051 0.000 2.218 205 W HA 0.653 5.313 4.660 -0.000 0.000 0.326 205 W C 0.060 176.701 176.519 0.203 0.000 1.276 205 W CA -0.426 56.980 57.345 0.101 0.000 1.210 205 W CB 0.725 30.228 29.460 0.072 0.000 1.143 205 W HN 0.503 nan 8.180 nan 0.000 0.563 206 L N 2.977 124.481 121.223 0.469 0.000 2.357 206 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 206 L C 0.620 177.668 176.870 0.296 0.000 1.080 206 L CA -0.886 54.138 54.840 0.307 0.000 0.803 206 L CB 0.708 42.892 42.059 0.209 0.000 1.174 206 L HN 0.430 nan 8.230 nan 0.000 0.443 207 Q N 1.049 120.868 119.800 0.033 0.000 2.237 207 Q HA 0.510 4.850 4.340 -0.000 0.000 0.219 207 Q C -0.618 175.282 176.000 -0.167 0.000 0.999 207 Q CA -0.607 55.070 55.803 -0.210 0.000 0.959 207 Q CB 2.154 30.666 28.738 -0.376 0.000 1.173 207 Q HN 0.526 nan 8.270 nan 0.000 0.527 208 V N -2.385 117.370 119.914 -0.266 0.000 2.960 208 V HA 0.421 4.540 4.120 -0.000 0.000 0.315 208 V C -2.290 173.504 176.094 -0.501 0.000 1.087 208 V CA -1.809 60.207 62.300 -0.474 0.000 0.982 208 V CB 1.579 33.140 31.823 -0.436 0.000 1.039 208 V HN 0.696 nan 8.190 nan 0.000 0.437 209 P HA 0.166 nan 4.420 nan 0.000 0.227 209 P C -0.147 177.092 177.300 -0.101 0.000 1.161 209 P CA 0.992 63.871 63.100 -0.368 0.000 0.788 209 P CB -0.047 31.454 31.700 -0.331 0.000 0.822 210 F N -3.934 115.912 119.950 -0.174 0.000 2.858 210 F HA 0.548 5.074 4.527 -0.000 0.000 0.319 210 F C -0.915 174.932 175.800 0.079 0.000 1.166 210 F CA -1.499 56.487 58.000 -0.022 0.000 0.899 210 F CB 0.027 39.042 39.000 0.024 0.000 1.332 210 F HN -0.490 nan 8.300 nan 0.000 0.461 211 S N 0.789 116.686 115.700 0.327 0.000 2.548 211 S HA 0.734 5.204 4.470 -0.000 0.000 0.277 211 S C -0.365 174.418 174.600 0.306 0.000 1.315 211 S CA 0.185 58.507 58.200 0.203 0.000 1.050 211 S CB 0.876 64.154 63.200 0.130 0.000 0.918 211 S HN 1.206 nan 8.310 nan 0.000 0.497 212 A N 3.539 126.449 122.820 0.150 0.000 2.513 212 A HA 0.628 4.948 4.320 -0.000 0.000 0.285 212 A C -1.201 176.413 177.584 0.050 0.000 1.047 212 A CA -0.599 51.544 52.037 0.176 0.000 0.864 212 A CB 0.594 19.656 19.000 0.103 0.000 1.373 212 A HN 0.711 nan 8.150 nan 0.000 0.403 213 L N 3.537 124.711 121.223 -0.081 0.000 2.422 213 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 213 L C -2.416 174.036 176.870 -0.698 0.000 0.984 213 L CA -2.290 52.359 54.840 -0.318 0.000 0.819 213 L CB 3.258 45.214 42.059 -0.171 0.000 1.330 213 L HN 0.482 nan 8.230 nan 0.000 0.410 214 P HA 0.114 nan 4.420 nan 0.000 0.271 214 P C 0.677 177.805 177.300 -0.286 0.000 1.216 214 P CA 0.555 63.238 63.100 -0.696 0.000 0.771 214 P CB 1.242 32.727 31.700 -0.360 0.000 0.864 215 G N 1.968 110.660 108.800 -0.179 0.000 2.179 215 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 215 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 215 G C -0.062 174.800 174.900 -0.064 0.000 0.977 215 G CA 0.345 45.395 45.100 -0.083 0.000 0.641 215 G HN 0.693 nan 8.290 nan 0.000 0.533 216 D N -0.226 120.125 120.400 -0.082 0.000 2.363 216 D HA 0.422 5.062 4.640 -0.000 0.000 0.258 216 D C 1.261 177.548 176.300 -0.022 0.000 1.259 216 D CA -0.587 53.387 54.000 -0.043 0.000 0.921 216 D CB 0.270 41.044 40.800 -0.043 0.000 1.201 216 D HN 0.172 nan 8.370 nan 0.000 0.524 217 K N 0.717 121.117 120.400 0.000 0.000 2.281 217 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 217 K C 0.739 177.357 176.600 0.029 0.000 1.046 217 K CA 0.753 57.056 56.287 0.027 0.000 0.938 217 K CB 0.230 32.745 32.500 0.025 0.000 0.737 217 K HN 0.232 nan 8.250 nan 0.000 0.458 218 N N 0.415 119.125 118.700 0.015 0.000 2.251 218 N HA 0.095 4.835 4.740 -0.000 0.000 0.217 218 N C -0.632 174.888 175.510 0.017 0.000 1.124 218 N CA 0.004 53.064 53.050 0.016 0.000 0.843 218 N CB 0.636 39.128 38.487 0.008 0.000 1.024 218 N HN 0.078 nan 8.380 nan 0.000 0.501 219 A N 0.867 123.697 122.820 0.016 0.000 2.540 219 A HA 0.063 4.383 4.320 -0.000 0.000 0.239 219 A C 0.065 177.667 177.584 0.030 0.000 1.061 219 A CA 0.431 52.476 52.037 0.013 0.000 0.758 219 A CB 0.133 19.130 19.000 -0.004 0.000 0.991 219 A HN 0.122 nan 8.150 nan 0.000 0.502 220 D N 1.563 121.977 120.400 0.023 0.000 2.421 220 D HA 0.323 4.963 4.640 -0.000 0.000 0.254 220 D C 0.710 177.025 176.300 0.025 0.000 1.238 220 D CA 0.223 54.241 54.000 0.030 0.000 0.919 220 D CB 0.830 41.645 40.800 0.025 0.000 1.152 220 D HN 0.456 nan 8.370 nan 0.000 0.552 221 T N -0.054 114.515 114.554 0.025 0.000 3.145 221 T HA 0.243 4.593 4.350 -0.000 0.000 0.255 221 T C 0.720 175.438 174.700 0.031 0.000 1.039 221 T CA -0.365 61.750 62.100 0.025 0.000 0.928 221 T CB -0.021 68.851 68.868 0.006 0.000 1.029 221 T HN 0.093 nan 8.240 nan 0.000 0.554 222 K N 1.596 122.011 120.400 0.025 0.000 2.326 222 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 222 K C 0.070 176.687 176.600 0.028 0.000 1.018 222 K CA -0.363 55.935 56.287 0.018 0.000 0.962 222 K CB 0.943 33.451 32.500 0.014 0.000 0.953 222 K HN 0.295 nan 8.250 nan 0.000 0.475 223 L N 3.728 124.973 121.223 0.036 0.000 2.466 223 L HA 0.108 4.448 4.340 -0.000 0.000 0.257 223 L C -1.355 175.531 176.870 0.027 0.000 1.189 223 L CA -1.822 53.044 54.840 0.043 0.000 0.813 223 L CB 0.218 42.320 42.059 0.073 0.000 1.118 223 L HN 0.409 nan 8.230 nan 0.000 0.471 224 P HA -0.152 nan 4.420 nan 0.000 0.218 224 P C 0.629 177.939 177.300 0.017 0.000 1.146 224 P CA 1.116 64.227 63.100 0.018 0.000 0.813 224 P CB -0.041 31.670 31.700 0.017 0.000 0.778 225 N N -1.444 117.268 118.700 0.021 0.000 2.398 225 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 225 N C 1.248 176.763 175.510 0.009 0.000 1.122 225 N CA 0.843 53.904 53.050 0.018 0.000 0.866 225 N CB -0.824 37.678 38.487 0.025 0.000 0.970 225 N HN 0.195 nan 8.380 nan 0.000 0.462 226 G N -1.290 107.513 108.800 0.005 0.000 2.195 226 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 226 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 226 G C 0.301 175.181 174.900 -0.034 0.000 0.984 226 G CA 0.146 45.240 45.100 -0.009 0.000 0.633 226 G HN 0.802 nan 8.290 nan 0.000 0.525 227 A N -0.190 122.609 122.820 -0.035 0.000 2.425 227 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 227 A C 0.373 177.868 177.584 -0.149 0.000 1.077 227 A CA 0.816 52.784 52.037 -0.114 0.000 0.781 227 A CB 0.454 19.423 19.000 -0.051 0.000 1.020 227 A HN 0.896 nan 8.150 nan 0.000 0.494 228 N N -0.113 118.380 118.700 -0.344 0.000 2.503 228 N HA 0.288 5.028 4.740 -0.000 0.000 0.287 228 N C -1.410 173.848 175.510 -0.420 0.000 1.096 228 N CA -0.308 52.594 53.050 -0.247 0.000 0.936 228 N CB 0.961 39.363 38.487 -0.141 0.000 1.570 228 N HN 0.476 nan 8.380 nan 0.000 0.504 229 Y N 1.119 121.415 120.300 -0.007 0.000 2.458 229 Y HA 0.313 4.863 4.550 -0.000 0.000 0.256 229 Y C 1.806 177.784 175.900 0.131 0.000 1.159 229 Y CA 0.451 58.578 58.100 0.044 0.000 1.261 229 Y CB 0.690 39.112 38.460 -0.063 0.000 1.119 229 Y HN 0.795 nan 8.280 nan 0.000 0.524 230 G N -0.371 108.477 108.800 0.080 0.000 2.213 230 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 230 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 230 G C -0.190 174.356 174.900 -0.591 0.000 0.991 230 G CA -0.170 44.822 45.100 -0.180 0.000 0.629 230 G HN 0.199 nan 8.290 nan 0.000 0.517 231 F N 1.600 121.597 119.950 0.079 0.000 2.601 231 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 231 F C -1.994 173.813 175.800 0.011 0.000 1.089 231 F CA -1.947 56.073 58.000 0.034 0.000 0.940 231 F CB 2.133 41.139 39.000 0.010 0.000 1.273 231 F HN -0.082 nan 8.300 nan 0.000 0.450 232 P HA 0.207 nan 4.420 nan 0.000 0.277 232 P C -0.640 176.698 177.300 0.064 0.000 1.271 232 P CA -0.334 62.820 63.100 0.089 0.000 0.795 232 P CB 1.020 32.759 31.700 0.064 0.000 1.101 233 V N 0.938 120.861 119.914 0.014 0.000 2.509 233 V HA 0.006 4.125 4.120 -0.000 0.000 0.297 233 V C 0.906 176.995 176.094 -0.009 0.000 1.014 233 V CA 0.899 63.188 62.300 -0.018 0.000 1.127 233 V CB -0.559 31.244 31.823 -0.034 0.000 0.925 233 V HN 0.524 nan 8.190 nan 0.000 0.480 234 S N 3.304 118.996 115.700 -0.013 0.000 2.638 234 S HA 0.826 5.295 4.470 -0.000 0.000 0.298 234 S C 0.165 174.663 174.600 -0.170 0.000 1.111 234 S CA -0.604 57.591 58.200 -0.009 0.000 1.027 234 S CB 2.015 65.310 63.200 0.158 0.000 1.064 234 S HN 0.995 nan 8.310 nan 0.000 0.525 235 T N -0.841 113.545 114.554 -0.279 0.000 2.896 235 T HA 0.738 5.088 4.350 -0.000 0.000 0.297 235 T C -0.823 173.421 174.700 -0.761 0.000 1.108 235 T CA -0.858 60.947 62.100 -0.492 0.000 1.004 235 T CB 0.993 69.586 68.868 -0.459 0.000 1.159 235 T HN 0.449 nan 8.240 nan 0.000 0.499 236 M N 2.221 121.320 119.600 -0.835 0.000 2.456 236 M HA 0.475 4.955 4.480 -0.000 0.000 0.324 236 M C -0.618 175.294 176.300 -0.647 0.000 1.124 236 M CA -0.790 54.041 55.300 -0.781 0.000 0.959 236 M CB 1.887 34.029 32.600 -0.763 0.000 1.692 236 M HN 0.671 nan 8.290 nan 0.000 0.444 237 H N 2.100 121.065 119.070 -0.176 0.000 2.670 237 H HA 0.533 5.089 4.556 -0.000 0.000 0.361 237 H C -0.919 174.354 175.328 -0.091 0.000 1.169 237 H CA -0.734 55.254 56.048 -0.101 0.000 1.198 237 H CB 1.823 31.499 29.762 -0.144 0.000 1.700 237 H HN 0.575 nan 8.280 nan 0.000 0.542 238 I N 1.974 122.529 120.570 -0.025 0.000 2.416 238 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 238 I C -0.066 176.011 176.117 -0.068 0.000 1.051 238 I CA -0.264 60.921 61.300 -0.192 0.000 1.375 238 I CB 0.806 38.499 38.000 -0.513 0.000 1.407 238 I HN 0.032 nan 8.210 nan 0.000 0.516 239 V N 6.102 125.989 119.914 -0.045 0.000 2.540 239 V HA 0.769 4.889 4.120 -0.000 0.000 0.302 239 V C 0.016 176.152 176.094 0.071 0.000 1.035 239 V CA -0.453 61.885 62.300 0.063 0.000 0.873 239 V CB 1.663 33.520 31.823 0.056 0.000 0.992 239 V HN 0.855 nan 8.190 nan 0.000 0.428 240 A N 3.581 126.560 122.820 0.266 0.000 2.423 240 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 240 A C -0.133 177.701 177.584 0.417 0.000 1.104 240 A CA -0.820 51.392 52.037 0.292 0.000 0.757 240 A CB 1.157 20.404 19.000 0.412 0.000 1.313 240 A HN 0.795 nan 8.150 nan 0.000 0.423 241 N N 0.764 119.657 118.700 0.322 0.000 2.412 241 N HA -0.062 4.678 4.740 -0.000 0.000 0.258 241 N C 0.778 176.501 175.510 0.356 0.000 1.236 241 N CA 0.397 53.640 53.050 0.322 0.000 0.882 241 N CB 0.821 39.443 38.487 0.225 0.000 1.066 241 N HN 0.758 nan 8.380 nan 0.000 0.465 242 K N 3.577 124.144 120.400 0.278 0.000 2.025 242 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 242 K C 1.757 178.479 176.600 0.203 0.000 1.049 242 K CA 1.344 57.790 56.287 0.266 0.000 0.933 242 K CB -0.179 32.423 32.500 0.170 0.000 0.714 242 K HN 0.669 nan 8.250 nan 0.000 0.438 243 A N 0.421 123.337 122.820 0.160 0.000 1.902 243 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 243 A C 1.924 179.591 177.584 0.138 0.000 1.181 243 A CA 1.426 53.533 52.037 0.118 0.000 0.623 243 A CB -1.054 18.002 19.000 0.094 0.000 0.818 243 A HN 0.710 nan 8.150 nan 0.000 0.443 244 W N 0.558 121.882 121.300 0.039 0.000 2.355 244 W HA -0.139 4.521 4.660 0.000 0.000 0.309 244 W C 2.481 178.987 176.519 -0.021 0.000 1.206 244 W CA 2.345 59.707 57.345 0.028 0.000 1.284 244 W CB -0.129 29.365 29.460 0.057 0.000 1.145 244 W HN 0.354 nan 8.180 nan 0.000 0.502 245 A N 0.142 123.116 122.820 0.256 0.000 1.933 245 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 245 A C 1.756 179.202 177.584 -0.229 0.000 1.175 245 A CA 1.980 53.965 52.037 -0.086 0.000 0.628 245 A CB -0.859 17.974 19.000 -0.277 0.000 0.814 245 A HN 0.495 nan 8.150 nan 0.000 0.444 246 E N -0.368 119.777 120.200 -0.090 0.000 2.150 246 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 246 E C 1.694 178.205 176.600 -0.149 0.000 0.985 246 E CA 1.113 57.465 56.400 -0.079 0.000 0.814 246 E CB -0.067 29.631 29.700 -0.003 0.000 0.752 246 E HN 0.567 nan 8.360 nan 0.000 0.466 247 K N 0.174 120.439 120.400 -0.225 0.000 2.400 247 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 247 K C 0.302 176.675 176.600 -0.378 0.000 1.033 247 K CA 0.223 56.350 56.287 -0.267 0.000 1.021 247 K CB 0.391 32.732 32.500 -0.265 0.000 0.808 247 K HN -0.004 nan 8.250 nan 0.000 0.505 248 N N 1.337 119.727 118.700 -0.516 0.000 2.813 248 N HA 0.109 4.849 4.740 -0.000 0.000 0.282 248 N C -2.379 172.892 175.510 -0.398 0.000 1.748 248 N CA -0.996 51.721 53.050 -0.556 0.000 0.860 248 N CB 1.452 39.236 38.487 -1.173 0.000 1.204 248 N HN -0.047 nan 8.380 nan 0.000 0.490 249 P HA -0.105 nan 4.420 nan 0.000 0.219 249 P C 1.259 178.441 177.300 -0.196 0.000 1.146 249 P CA 0.878 63.855 63.100 -0.205 0.000 0.808 249 P CB 0.495 32.116 31.700 -0.131 0.000 0.779 250 A N 0.559 123.280 122.820 -0.167 0.000 1.898 250 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 250 A C 2.463 179.911 177.584 -0.227 0.000 1.181 250 A CA 1.998 53.956 52.037 -0.133 0.000 0.620 250 A CB -1.486 17.476 19.000 -0.063 0.000 0.819 250 A HN 0.214 nan 8.150 nan 0.000 0.442 251 A N -0.109 122.522 122.820 -0.315 0.000 1.930 251 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 251 A C 2.487 179.482 177.584 -0.982 0.000 1.175 251 A CA 1.977 53.605 52.037 -0.682 0.000 0.627 251 A CB -0.974 17.629 19.000 -0.661 0.000 0.815 251 A HN 1.022 nan 8.150 nan 0.000 0.443 252 A N 0.023 122.449 122.820 -0.657 0.000 1.902 252 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 252 A C 2.076 179.532 177.584 -0.213 0.000 1.181 252 A CA 2.410 54.095 52.037 -0.587 0.000 0.623 252 A CB -0.416 18.250 19.000 -0.558 0.000 0.818 252 A HN 0.459 nan 8.150 nan 0.000 0.443 253 K N -0.191 120.102 120.400 -0.179 0.000 2.057 253 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 253 K C 1.758 178.301 176.600 -0.096 0.000 1.049 253 K CA 1.591 57.836 56.287 -0.069 0.000 0.931 253 K CB -0.677 31.785 32.500 -0.064 0.000 0.714 253 K HN 0.326 nan 8.250 nan 0.000 0.440 254 L N 0.035 121.130 121.223 -0.213 0.000 2.012 254 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 254 L C 1.915 178.690 176.870 -0.158 0.000 1.073 254 L CA 1.790 56.496 54.840 -0.224 0.000 0.748 254 L CB -0.662 41.212 42.059 -0.308 0.000 0.891 254 L HN 0.139 nan 8.230 nan 0.000 0.431 255 F N 0.178 120.008 119.950 -0.200 0.000 2.216 255 F HA -0.083 4.444 4.527 0.000 0.000 0.300 255 F C 2.579 178.309 175.800 -0.117 0.000 1.085 255 F CA 0.688 58.567 58.000 -0.202 0.000 1.326 255 F CB -1.731 37.246 39.000 -0.038 0.000 1.027 255 F HN 0.251 nan 8.300 nan 0.000 0.497 256 A N 0.308 123.225 122.820 0.162 0.000 2.014 256 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 256 A C 2.086 179.663 177.584 -0.011 0.000 1.163 256 A CA 1.495 53.587 52.037 0.091 0.000 0.652 256 A CB -0.929 18.142 19.000 0.118 0.000 0.808 256 A HN 0.481 nan 8.150 nan 0.000 0.449 257 I N -4.863 115.651 120.570 -0.093 0.000 4.070 257 I HA 0.301 4.471 4.170 -0.000 0.000 0.328 257 I C 0.575 176.448 176.117 -0.405 0.000 1.298 257 I CA -0.212 61.006 61.300 -0.136 0.000 1.173 257 I CB -0.091 37.886 38.000 -0.038 0.000 1.051 257 I HN 0.020 nan 8.210 nan 0.000 0.409 258 M N 2.433 121.630 119.600 -0.671 0.000 2.245 258 M HA 0.218 4.698 4.480 -0.000 0.000 0.344 258 M C -0.605 175.497 176.300 -0.330 0.000 1.170 258 M CA 1.203 55.813 55.300 -1.151 0.000 1.135 258 M CB 0.730 32.700 32.600 -1.050 0.000 1.574 258 M HN 0.284 nan 8.290 nan 0.000 0.452 259 Q N 2.579 122.291 119.800 -0.146 0.000 2.309 259 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 259 Q C -1.764 174.307 176.000 0.119 0.000 1.040 259 Q CA -0.867 55.007 55.803 0.118 0.000 0.834 259 Q CB 2.975 31.827 28.738 0.190 0.000 1.345 259 Q HN 0.506 nan 8.270 nan 0.000 0.414 260 L N 3.182 124.239 121.223 -0.277 0.000 2.376 260 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 260 L C -2.758 173.962 176.870 -0.250 0.000 0.987 260 L CA -1.803 52.808 54.840 -0.382 0.000 0.828 260 L CB 1.639 43.153 42.059 -0.908 0.000 1.249 260 L HN 0.353 nan 8.230 nan 0.000 0.409 261 P HA 0.037 nan 4.420 nan 0.000 0.268 261 P C 0.831 178.106 177.300 -0.042 0.000 1.204 261 P CA -0.022 63.080 63.100 0.003 0.000 0.768 261 P CB 1.045 32.821 31.700 0.126 0.000 0.842 262 V N 3.747 123.623 119.914 -0.064 0.000 2.490 262 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 262 V C 2.026 178.121 176.094 0.001 0.000 1.061 262 V CA 2.642 64.906 62.300 -0.060 0.000 1.064 262 V CB -1.185 30.595 31.823 -0.072 0.000 0.670 262 V HN 0.672 nan 8.190 nan 0.000 0.461 263 A N -0.403 122.432 122.820 0.026 0.000 1.940 263 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 263 A C 1.903 179.526 177.584 0.064 0.000 1.176 263 A CA 2.042 54.106 52.037 0.045 0.000 0.631 263 A CB -0.650 18.385 19.000 0.059 0.000 0.814 263 A HN 0.629 nan 8.150 nan 0.000 0.446 264 D N -0.058 120.410 120.400 0.113 0.000 2.178 264 D HA -0.075 4.564 4.640 -0.000 0.000 0.202 264 D C 1.802 178.144 176.300 0.069 0.000 0.974 264 D CA 1.025 55.128 54.000 0.172 0.000 0.841 264 D CB -0.295 40.728 40.800 0.373 0.000 0.953 264 D HN 0.561 nan 8.370 nan 0.000 0.478 265 I N 0.833 121.453 120.570 0.082 0.000 2.286 265 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 265 I C 2.080 178.188 176.117 -0.015 0.000 1.104 265 I CA 0.542 61.883 61.300 0.068 0.000 1.397 265 I CB -0.201 37.863 38.000 0.106 0.000 1.072 265 I HN -0.096 nan 8.210 nan 0.000 0.417 266 N N 1.341 120.044 118.700 0.004 0.000 2.061 266 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 266 N C 1.901 177.383 175.510 -0.047 0.000 1.030 266 N CA 1.896 54.941 53.050 -0.009 0.000 0.856 266 N CB -0.307 38.181 38.487 0.002 0.000 1.023 266 N HN 0.381 nan 8.380 nan 0.000 0.424 267 A N 0.831 123.614 122.820 -0.061 0.000 1.898 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 267 A C 2.163 179.632 177.584 -0.191 0.000 1.181 267 A CA 1.189 53.172 52.037 -0.089 0.000 0.620 267 A CB -0.537 18.432 19.000 -0.051 0.000 0.819 267 A HN 0.259 nan 8.150 nan 0.000 0.442 268 Q N 0.492 120.098 119.800 -0.322 0.000 2.084 268 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 268 Q C 1.749 177.564 176.000 -0.309 0.000 0.978 268 Q CA 2.015 57.499 55.803 -0.532 0.000 0.844 268 Q CB -0.464 27.640 28.738 -1.057 0.000 0.898 268 Q HN 0.832 nan 8.270 nan 0.000 0.426 269 N N -0.294 118.308 118.700 -0.162 0.000 2.166 269 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 269 N C 1.779 177.279 175.510 -0.017 0.000 1.019 269 N CA 0.798 53.825 53.050 -0.039 0.000 0.856 269 N CB -0.031 38.467 38.487 0.018 0.000 0.993 269 N HN 0.263 nan 8.380 nan 0.000 0.426 270 A N 1.383 124.183 122.820 -0.034 0.000 1.898 270 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 270 A C 2.104 179.665 177.584 -0.038 0.000 1.181 270 A CA 0.895 52.934 52.037 0.004 0.000 0.620 270 A CB -0.521 18.474 19.000 -0.007 0.000 0.819 270 A HN 0.168 nan 8.150 nan 0.000 0.442 271 I N -0.725 119.776 120.570 -0.116 0.000 2.226 271 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 271 I C 2.724 178.792 176.117 -0.081 0.000 1.100 271 I CA 1.518 62.737 61.300 -0.134 0.000 1.374 271 I CB -0.310 37.520 38.000 -0.282 0.000 1.057 271 I HN 0.362 nan 8.210 nan 0.000 0.413 272 M N -0.510 119.052 119.600 -0.063 0.000 2.080 272 M HA -0.287 4.193 4.480 -0.000 0.000 0.260 272 M C 2.489 178.739 176.300 -0.083 0.000 1.068 272 M CA 1.995 57.289 55.300 -0.011 0.000 1.109 272 M CB -0.772 31.841 32.600 0.021 0.000 1.342 272 M HN 0.264 nan 8.290 nan 0.000 0.405 273 H N 0.394 119.324 119.070 -0.233 0.000 2.457 273 H HA -0.117 4.438 4.556 -0.000 0.000 0.294 273 H C 1.241 176.396 175.328 -0.289 0.000 1.064 273 H CA 1.603 57.404 56.048 -0.411 0.000 1.330 273 H CB -0.072 29.337 29.762 -0.588 0.000 1.395 273 H HN 0.289 nan 8.280 nan 0.000 0.541 274 D N -1.368 118.886 120.400 -0.243 0.000 2.347 274 D HA 0.106 4.746 4.640 -0.000 0.000 0.215 274 D C 1.471 177.655 176.300 -0.192 0.000 0.976 274 D CA 1.199 55.063 54.000 -0.226 0.000 0.884 274 D CB 0.471 41.203 40.800 -0.112 0.000 0.915 274 D HN 0.635 nan 8.370 nan 0.000 0.526 275 G N -0.327 108.375 108.800 -0.163 0.000 2.870 275 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 275 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 275 G C 0.108 174.974 174.900 -0.057 0.000 0.973 275 G CA -0.512 44.516 45.100 -0.120 0.000 0.807 275 G HN -0.029 nan 8.290 nan 0.000 0.573 276 K N 1.377 121.767 120.400 -0.016 0.000 2.499 276 K HA 0.766 5.085 4.320 -0.000 0.000 0.215 276 K C 0.469 177.124 176.600 0.092 0.000 1.041 276 K CA 0.117 56.432 56.287 0.046 0.000 1.031 276 K CB 0.989 33.555 32.500 0.110 0.000 1.479 276 K HN 0.463 nan 8.250 nan 0.000 0.518 277 A N 0.657 123.500 122.820 0.038 0.000 2.603 277 A HA 0.084 4.404 4.320 -0.000 0.000 0.277 277 A C 0.658 178.264 177.584 0.037 0.000 1.158 277 A CA -0.223 51.844 52.037 0.051 0.000 0.962 277 A CB 0.218 19.228 19.000 0.017 0.000 1.189 277 A HN 0.422 nan 8.150 nan 0.000 0.552 278 S N -0.535 115.173 115.700 0.013 0.000 2.600 278 S HA 0.182 4.652 4.470 -0.000 0.000 0.265 278 S C 0.954 175.556 174.600 0.004 0.000 1.325 278 S CA 0.446 58.650 58.200 0.005 0.000 1.002 278 S CB 1.126 64.321 63.200 -0.007 0.000 0.921 278 S HN 0.457 nan 8.310 nan 0.000 0.554 279 E N 2.005 122.213 120.200 0.013 0.000 2.070 279 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 279 E C 1.951 178.549 176.600 -0.003 0.000 1.004 279 E CA 1.578 57.988 56.400 0.018 0.000 0.805 279 E CB -1.080 28.634 29.700 0.022 0.000 0.744 279 E HN 0.911 nan 8.360 nan 0.000 0.451 280 G N 0.488 109.278 108.800 -0.017 0.000 2.408 280 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 280 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 280 G C 1.181 176.027 174.900 -0.090 0.000 1.150 280 G CA 0.913 45.994 45.100 -0.032 0.000 0.776 280 G HN 0.249 nan 8.290 nan 0.000 0.542 281 D N 0.821 121.146 120.400 -0.125 0.000 2.104 281 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 281 D C 2.516 178.450 176.300 -0.610 0.000 0.994 281 D CA 0.699 54.528 54.000 -0.286 0.000 0.830 281 D CB -0.199 40.504 40.800 -0.163 0.000 0.959 281 D HN 0.378 nan 8.370 nan 0.000 0.452 282 I N 0.325 120.723 120.570 -0.287 0.000 2.353 282 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 282 I C 2.445 178.560 176.117 -0.003 0.000 1.119 282 I CA 0.677 61.914 61.300 -0.104 0.000 1.417 282 I CB -0.122 37.949 38.000 0.118 0.000 1.078 282 I HN -0.080 nan 8.210 nan 0.000 0.421 283 Q N 1.400 121.195 119.800 -0.008 0.000 2.096 283 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 283 Q C 2.153 178.177 176.000 0.040 0.000 0.982 283 Q CA 2.197 58.027 55.803 0.044 0.000 0.850 283 Q CB -0.772 27.984 28.738 0.030 0.000 0.901 283 Q HN 0.486 nan 8.270 nan 0.000 0.422 284 G N -1.225 107.542 108.800 -0.054 0.000 2.442 284 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 284 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 284 G C 0.990 175.955 174.900 0.108 0.000 1.141 284 G CA 1.112 46.201 45.100 -0.018 0.000 0.763 284 G HN 0.597 nan 8.290 nan 0.000 0.554 285 H N -0.689 118.484 119.070 0.171 0.000 2.357 285 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 285 H C 2.735 178.334 175.328 0.452 0.000 1.082 285 H CA 0.627 56.812 56.048 0.229 0.000 1.342 285 H CB 0.167 29.998 29.762 0.116 0.000 1.389 285 H HN 0.228 nan 8.280 nan 0.000 0.511 286 V N 1.202 121.440 119.914 0.540 0.000 2.295 286 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 286 V C 1.714 177.989 176.094 0.302 0.000 1.049 286 V CA 1.942 64.484 62.300 0.403 0.000 1.024 286 V CB -0.273 31.672 31.823 0.203 0.000 0.648 286 V HN 0.486 nan 8.190 nan 0.000 0.447 287 D N 0.607 121.129 120.400 0.203 0.000 2.144 287 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 287 D C 2.190 178.573 176.300 0.138 0.000 0.984 287 D CA 1.574 55.645 54.000 0.117 0.000 0.834 287 D CB -0.524 40.319 40.800 0.073 0.000 0.955 287 D HN 0.485 nan 8.370 nan 0.000 0.465 288 G N -0.214 108.709 108.800 0.205 0.000 2.408 288 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 288 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 288 G C 1.549 176.589 174.900 0.232 0.000 1.150 288 G CA 0.411 45.622 45.100 0.186 0.000 0.776 288 G HN 0.302 nan 8.290 nan 0.000 0.542 289 W N 1.133 122.569 121.300 0.227 0.000 2.358 289 W HA -0.011 4.648 4.660 -0.000 0.000 0.303 289 W C 2.344 179.001 176.519 0.231 0.000 1.208 289 W CA 1.264 58.788 57.345 0.298 0.000 1.274 289 W CB -0.102 29.571 29.460 0.356 0.000 1.138 289 W HN 0.166 nan 8.180 nan 0.000 0.515 290 I N 0.742 121.501 120.570 0.315 0.000 2.179 290 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 290 I C 2.566 178.597 176.117 -0.143 0.000 1.088 290 I CA 1.940 63.231 61.300 -0.015 0.000 1.357 290 I CB -0.749 37.045 38.000 -0.343 0.000 1.051 290 I HN -0.039 nan 8.210 nan 0.000 0.409 291 K N 1.465 121.813 120.400 -0.086 0.000 2.063 291 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 291 K C 2.066 178.561 176.600 -0.174 0.000 1.048 291 K CA 1.688 57.914 56.287 -0.102 0.000 0.928 291 K CB -0.139 32.330 32.500 -0.052 0.000 0.713 291 K HN 0.310 nan 8.250 nan 0.000 0.442 292 A N 0.062 122.743 122.820 -0.232 0.000 2.168 292 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 292 A C 0.272 177.362 177.584 -0.823 0.000 1.152 292 A CA 1.022 52.791 52.037 -0.447 0.000 0.716 292 A CB -0.327 18.409 19.000 -0.440 0.000 0.794 292 A HN 0.507 nan 8.150 nan 0.000 0.465 293 H N -2.319 116.416 119.070 -0.558 0.000 2.651 293 H HA 0.270 4.826 4.556 -0.000 0.000 0.241 293 H C 1.097 176.203 175.328 -0.369 0.000 1.225 293 H CA -0.046 55.639 56.048 -0.606 0.000 0.942 293 H CB 0.408 29.419 29.762 -1.252 0.000 1.996 293 H HN 0.385 nan 8.280 nan 0.000 0.600 294 Q N 0.844 120.538 119.800 -0.176 0.000 2.084 294 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 294 Q C 1.736 177.719 176.000 -0.028 0.000 0.978 294 Q CA 1.763 57.526 55.803 -0.067 0.000 0.844 294 Q CB 0.288 28.987 28.738 -0.065 0.000 0.898 294 Q HN 0.578 nan 8.270 nan 0.000 0.426 295 Q N -0.413 119.340 119.800 -0.077 0.000 2.084 295 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 295 Q C 2.103 178.030 176.000 -0.122 0.000 0.978 295 Q CA 1.745 57.505 55.803 -0.071 0.000 0.844 295 Q CB -0.159 28.537 28.738 -0.071 0.000 0.898 295 Q HN 0.532 nan 8.270 nan 0.000 0.426 296 Q N -0.029 119.658 119.800 -0.187 0.000 2.050 296 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 296 Q C 1.888 177.428 176.000 -0.766 0.000 0.980 296 Q CA 1.329 56.905 55.803 -0.378 0.000 0.840 296 Q CB -0.175 28.380 28.738 -0.305 0.000 0.898 296 Q HN 0.366 nan 8.270 nan 0.000 0.424 297 F N 1.741 121.264 119.950 -0.712 0.000 2.095 297 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 297 F C 1.595 177.286 175.800 -0.182 0.000 1.104 297 F CA 2.069 59.749 58.000 -0.534 0.000 1.232 297 F CB -0.210 38.731 39.000 -0.100 0.000 0.987 297 F HN 0.178 nan 8.300 nan 0.000 0.475 298 D N 0.088 120.506 120.400 0.030 0.000 2.144 298 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 298 D C 2.473 178.736 176.300 -0.061 0.000 0.984 298 D CA 1.406 55.414 54.000 0.015 0.000 0.834 298 D CB -1.098 39.738 40.800 0.059 0.000 0.955 298 D HN 0.463 nan 8.370 nan 0.000 0.465 299 G N 0.290 109.025 108.800 -0.108 0.000 2.418 299 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 299 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 299 G C 1.297 176.230 174.900 0.055 0.000 1.158 299 G CA 0.483 45.554 45.100 -0.049 0.000 0.771 299 G HN 0.194 nan 8.290 nan 0.000 0.545 300 W N 0.652 121.913 121.300 -0.064 0.000 2.335 300 W HA -0.050 4.610 4.660 -0.000 0.000 0.311 300 W C 2.625 179.050 176.519 -0.156 0.000 1.213 300 W CA 0.647 57.926 57.345 -0.110 0.000 1.274 300 W CB -1.370 27.992 29.460 -0.164 0.000 1.148 300 W HN 0.070 nan 8.180 nan 0.000 0.498 301 V N 1.276 121.193 119.914 0.006 0.000 2.295 301 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 301 V C 2.184 178.275 176.094 -0.006 0.000 1.049 301 V CA 2.125 64.393 62.300 -0.053 0.000 1.024 301 V CB -0.855 30.898 31.823 -0.117 0.000 0.648 301 V HN 0.121 nan 8.190 nan 0.000 0.447 302 N N -0.073 118.631 118.700 0.006 0.000 2.188 302 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 302 N C 1.843 177.364 175.510 0.018 0.000 1.018 302 N CA 1.217 54.274 53.050 0.012 0.000 0.858 302 N CB -0.189 38.305 38.487 0.013 0.000 0.989 302 N HN 0.595 nan 8.380 nan 0.000 0.426 303 E N 0.689 120.912 120.200 0.039 0.000 2.072 303 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 303 E C 1.922 178.530 176.600 0.014 0.000 0.982 303 E CA 0.847 57.270 56.400 0.038 0.000 0.803 303 E CB -0.034 29.709 29.700 0.072 0.000 0.755 303 E HN 0.315 nan 8.360 nan 0.000 0.453 304 A N 1.431 124.254 122.820 0.005 0.000 1.877 304 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 304 A C 2.190 179.753 177.584 -0.035 0.000 1.186 304 A CA 1.071 53.087 52.037 -0.034 0.000 0.620 304 A CB -0.702 18.262 19.000 -0.060 0.000 0.822 304 A HN 0.142 nan 8.150 nan 0.000 0.443 305 L N -0.942 120.268 121.223 -0.021 0.000 2.191 305 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 305 L C 2.699 179.555 176.870 -0.023 0.000 1.103 305 L CA 0.856 55.682 54.840 -0.023 0.000 0.769 305 L CB -0.323 41.728 42.059 -0.014 0.000 0.908 305 L HN 0.452 nan 8.230 nan 0.000 0.438 306 A N -0.190 122.622 122.820 -0.015 0.000 2.251 306 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 306 A C 1.326 178.900 177.584 -0.017 0.000 1.187 306 A CA 0.375 52.405 52.037 -0.012 0.000 0.823 306 A CB -0.373 18.625 19.000 -0.002 0.000 0.846 306 A HN 0.269 nan 8.150 nan 0.000 0.486 307 A N -0.083 122.721 122.820 -0.026 0.000 2.475 307 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 307 A C 0.338 177.902 177.584 -0.034 0.000 1.087 307 A CA -0.095 51.923 52.037 -0.031 0.000 0.779 307 A CB -0.048 18.922 19.000 -0.049 0.000 1.036 307 A HN 0.547 nan 8.150 nan 0.000 0.506 308 Q N 0.755 120.536 119.800 -0.031 0.000 2.359 308 Q HA 0.201 4.541 4.340 -0.000 0.000 0.249 308 Q C 0.169 176.140 176.000 -0.048 0.000 1.181 308 Q CA 0.501 56.284 55.803 -0.033 0.000 0.897 308 Q CB -0.000 28.722 28.738 -0.026 0.000 1.424 308 Q HN 0.658 nan 8.270 nan 0.000 0.478 309 K N 0.000 120.369 120.400 -0.051 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 309 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543