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 1j2c_1_A DATA FIRST_RESID 7 DATA SEQUENCE DSMSQDLSEA LKEATKEVHI RAENSEFMRN FQKGQVSREG FKLVMASLYH DATA SEQUENCE IYTALEEEIE RNKQNPVYAP LYFPEELHRR AALEQDMAFW YGPHWQEAIP DATA SEQUENCE YTPATQHYVK RLHEVGGTHP ELLVAHAYTR YLGDLSGGQV LKKIAQKAMA DATA SEQUENCE LPSSGEGLAF FTFPSIDNPT KFKQLYRARM NTLEMTPEVK HRVTEEAKTA DATA SEQUENCE FLLNIELFEE LQALLT 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.311 176.300 0.018 0.000 2.045 7 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 7 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 8 S N -0.922 114.814 115.700 0.060 0.000 3.940 8 S HA 0.489 4.959 4.470 -0.000 0.000 0.210 8 S C 0.671 175.294 174.600 0.038 0.000 1.419 8 S CA 0.255 58.480 58.200 0.041 0.000 0.912 8 S CB -1.340 61.884 63.200 0.041 0.000 1.489 8 S HN 0.609 nan 8.310 nan 0.000 0.469 9 M N 1.946 121.558 119.600 0.020 0.000 2.371 9 M HA 0.251 4.731 4.480 -0.000 0.000 0.246 9 M C 1.597 177.901 176.300 0.006 0.000 1.103 9 M CA 0.781 56.089 55.300 0.014 0.000 1.010 9 M CB -1.210 31.390 32.600 0.001 0.000 1.457 9 M HN 0.770 nan 8.290 nan 0.000 0.486 10 S N -0.004 115.700 115.700 0.005 0.000 2.603 10 S HA 0.131 4.601 4.470 -0.000 0.000 0.220 10 S C 0.595 175.196 174.600 0.002 0.000 0.967 10 S CA 0.249 58.450 58.200 0.002 0.000 0.920 10 S CB -0.693 62.508 63.200 0.001 0.000 0.773 10 S HN 0.887 nan 8.310 nan 0.000 0.529 11 Q N 0.060 119.862 119.800 0.003 0.000 2.416 11 Q HA 0.560 4.900 4.340 -0.000 0.000 0.279 11 Q C -1.617 174.381 176.000 -0.002 0.000 1.101 11 Q CA -1.163 54.641 55.803 0.001 0.000 0.830 11 Q CB 0.757 29.496 28.738 0.001 0.000 1.402 11 Q HN -0.028 nan 8.270 nan 0.000 0.445 12 D N 0.954 121.351 120.400 -0.005 0.000 2.362 12 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 12 D C 0.866 177.155 176.300 -0.017 0.000 1.132 12 D CA -0.284 53.710 54.000 -0.010 0.000 0.907 12 D CB 1.340 42.135 40.800 -0.009 0.000 1.195 12 D HN 0.536 nan 8.370 nan 0.000 0.429 13 L N 2.779 123.988 121.223 -0.024 0.000 2.013 13 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 13 L C 2.248 179.074 176.870 -0.072 0.000 1.073 13 L CA 2.226 57.041 54.840 -0.043 0.000 0.753 13 L CB -0.974 41.060 42.059 -0.042 0.000 0.890 13 L HN 0.516 nan 8.230 nan 0.000 0.432 14 S N -0.893 114.777 115.700 -0.049 0.000 2.382 14 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 14 S C 2.069 176.657 174.600 -0.020 0.000 1.027 14 S CA 1.320 59.498 58.200 -0.037 0.000 0.991 14 S CB -1.106 62.109 63.200 0.025 0.000 0.823 14 S HN 0.640 nan 8.310 nan 0.000 0.469 15 E N 1.858 122.051 120.200 -0.012 0.000 2.046 15 E HA 0.241 4.591 4.350 -0.000 0.000 0.190 15 E C 2.323 178.915 176.600 -0.013 0.000 0.982 15 E CA 1.337 57.735 56.400 -0.003 0.000 0.800 15 E CB -1.442 28.257 29.700 -0.001 0.000 0.756 15 E HN 0.853 nan 8.360 nan 0.000 0.449 16 A N 0.428 123.233 122.820 -0.026 0.000 1.908 16 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 16 A C 2.528 180.084 177.584 -0.047 0.000 1.181 16 A CA 1.567 53.587 52.037 -0.028 0.000 0.627 16 A CB -0.499 18.487 19.000 -0.023 0.000 0.818 16 A HN 0.460 nan 8.150 nan 0.000 0.445 17 L N -0.805 120.359 121.223 -0.097 0.000 2.046 17 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 17 L C 2.705 179.575 176.870 -0.001 0.000 1.077 17 L CA 2.004 56.754 54.840 -0.149 0.000 0.747 17 L CB -0.356 41.395 42.059 -0.513 0.000 0.896 17 L HN 0.503 nan 8.230 nan 0.000 0.432 18 K N 0.291 120.714 120.400 0.039 0.000 2.026 18 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 18 K C 2.038 178.653 176.600 0.024 0.000 1.048 18 K CA 1.827 58.171 56.287 0.095 0.000 0.929 18 K CB -0.022 32.525 32.500 0.079 0.000 0.713 18 K HN 0.265 nan 8.250 nan 0.000 0.439 19 E N -0.311 119.891 120.200 0.002 0.000 2.150 19 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 19 E C 1.618 178.202 176.600 -0.026 0.000 0.985 19 E CA 0.844 57.236 56.400 -0.014 0.000 0.814 19 E CB -0.032 29.662 29.700 -0.011 0.000 0.752 19 E HN 0.423 nan 8.360 nan 0.000 0.466 20 A N 0.381 123.185 122.820 -0.026 0.000 1.968 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 20 A C 2.287 179.833 177.584 -0.064 0.000 1.169 20 A CA 1.708 53.720 52.037 -0.041 0.000 0.638 20 A CB -0.508 18.467 19.000 -0.041 0.000 0.812 20 A HN 0.429 nan 8.150 nan 0.000 0.446 21 T N -1.932 112.581 114.554 -0.068 0.000 3.069 21 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 21 T C 1.476 176.007 174.700 -0.281 0.000 1.053 21 T CA 0.570 62.534 62.100 -0.228 0.000 0.964 21 T CB -0.145 68.594 68.868 -0.214 0.000 1.005 21 T HN 0.671 nan 8.240 nan 0.000 0.532 22 K N 1.672 121.991 120.400 -0.136 0.000 2.152 22 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 22 K C 1.795 178.353 176.600 -0.070 0.000 1.048 22 K CA 1.515 57.739 56.287 -0.104 0.000 0.933 22 K CB -0.206 32.252 32.500 -0.069 0.000 0.721 22 K HN 0.414 nan 8.250 nan 0.000 0.447 23 E N 0.981 121.132 120.200 -0.082 0.000 2.033 23 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 23 E C 2.132 178.693 176.600 -0.065 0.000 0.979 23 E CA 0.983 57.351 56.400 -0.053 0.000 0.802 23 E CB -0.069 29.604 29.700 -0.046 0.000 0.763 23 E HN 0.154 nan 8.360 nan 0.000 0.449 24 V N 1.869 121.703 119.914 -0.133 0.000 2.594 24 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 24 V C 2.289 178.286 176.094 -0.162 0.000 1.069 24 V CA 1.853 64.075 62.300 -0.132 0.000 1.082 24 V CB -0.482 31.251 31.823 -0.150 0.000 0.680 24 V HN 0.428 nan 8.190 nan 0.000 0.469 25 H N 0.096 118.924 119.070 -0.404 0.000 2.353 25 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 25 H C 2.206 177.523 175.328 -0.018 0.000 1.090 25 H CA 2.530 58.428 56.048 -0.251 0.000 1.327 25 H CB -0.080 29.522 29.762 -0.266 0.000 1.383 25 H HN 0.490 nan 8.280 nan 0.000 0.508 26 I N 0.538 121.183 120.570 0.124 0.000 2.286 26 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 26 I C 2.837 178.974 176.117 0.033 0.000 1.115 26 I CA 1.017 62.379 61.300 0.103 0.000 1.392 26 I CB -0.173 37.872 38.000 0.075 0.000 1.065 26 I HN 0.231 nan 8.210 nan 0.000 0.418 27 R N 0.576 121.088 120.500 0.020 0.000 2.075 27 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 27 R C 2.421 178.752 176.300 0.052 0.000 1.126 27 R CA 1.421 57.541 56.100 0.033 0.000 0.963 27 R CB -0.412 29.907 30.300 0.033 0.000 0.858 27 R HN 0.334 nan 8.270 nan 0.000 0.435 28 A N 1.271 124.125 122.820 0.057 0.000 1.898 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 28 A C 2.034 179.634 177.584 0.028 0.000 1.181 28 A CA 1.288 53.399 52.037 0.124 0.000 0.620 28 A CB -0.367 18.783 19.000 0.249 0.000 0.819 28 A HN 0.386 nan 8.150 nan 0.000 0.442 29 E N 0.043 120.190 120.200 -0.090 0.000 2.153 29 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 29 E C 0.609 177.189 176.600 -0.034 0.000 0.988 29 E CA 1.081 57.425 56.400 -0.093 0.000 0.811 29 E CB -0.095 29.555 29.700 -0.084 0.000 0.746 29 E HN 0.580 nan 8.360 nan 0.000 0.466 30 N N 0.814 119.513 118.700 -0.002 0.000 2.251 30 N HA 0.010 4.750 4.740 -0.000 0.000 0.217 30 N C -0.329 175.195 175.510 0.023 0.000 1.124 30 N CA -0.024 53.032 53.050 0.010 0.000 0.843 30 N CB 0.838 39.338 38.487 0.021 0.000 1.024 30 N HN -0.051 nan 8.380 nan 0.000 0.501 31 S N 0.587 116.306 115.700 0.031 0.000 2.579 31 S HA 0.005 4.475 4.470 -0.000 0.000 0.275 31 S C 1.482 176.117 174.600 0.059 0.000 1.345 31 S CA -0.206 58.039 58.200 0.075 0.000 1.031 31 S CB 1.427 64.713 63.200 0.142 0.000 0.892 31 S HN 0.254 nan 8.310 nan 0.000 0.529 32 E N 1.779 122.037 120.200 0.098 0.000 2.070 32 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 32 E C 1.555 178.212 176.600 0.094 0.000 1.004 32 E CA 1.557 58.011 56.400 0.090 0.000 0.805 32 E CB -0.177 29.590 29.700 0.111 0.000 0.744 32 E HN 0.815 nan 8.360 nan 0.000 0.451 33 F N 0.459 120.414 119.950 0.009 0.000 2.102 33 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 33 F C 2.267 178.031 175.800 -0.059 0.000 1.105 33 F CA 1.288 59.288 58.000 -0.001 0.000 1.239 33 F CB -0.066 38.963 39.000 0.049 0.000 0.991 33 F HN 0.060 nan 8.300 nan 0.000 0.474 34 M N -0.119 119.405 119.600 -0.127 0.000 2.132 34 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 34 M C 2.353 178.592 176.300 -0.102 0.000 1.065 34 M CA 1.451 56.626 55.300 -0.208 0.000 1.122 34 M CB -1.272 31.150 32.600 -0.296 0.000 1.365 34 M HN 0.126 nan 8.290 nan 0.000 0.411 35 R N 0.174 120.633 120.500 -0.068 0.000 2.094 35 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 35 R C 2.017 178.290 176.300 -0.045 0.000 1.137 35 R CA 1.766 57.844 56.100 -0.037 0.000 0.943 35 R CB -0.158 30.133 30.300 -0.016 0.000 0.850 35 R HN 0.416 nan 8.270 nan 0.000 0.433 36 N N -0.055 118.593 118.700 -0.087 0.000 2.043 36 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 36 N C 1.623 177.067 175.510 -0.109 0.000 1.037 36 N CA 1.308 54.286 53.050 -0.121 0.000 0.851 36 N CB -0.529 37.842 38.487 -0.192 0.000 1.027 36 N HN 0.109 nan 8.380 nan 0.000 0.422 37 F N 2.188 121.942 119.950 -0.326 0.000 2.091 37 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 37 F C 2.567 178.272 175.800 -0.158 0.000 1.103 37 F CA 1.557 59.397 58.000 -0.267 0.000 1.228 37 F CB -0.678 38.154 39.000 -0.281 0.000 0.984 37 F HN 0.048 nan 8.300 nan 0.000 0.477 38 Q N 0.398 120.298 119.800 0.166 0.000 2.112 38 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 38 Q C 1.662 177.691 176.000 0.048 0.000 0.987 38 Q CA 2.348 58.200 55.803 0.081 0.000 0.858 38 Q CB -0.291 28.457 28.738 0.016 0.000 0.905 38 Q HN 0.572 nan 8.270 nan 0.000 0.420 39 K N -1.710 118.697 120.400 0.012 0.000 2.504 39 K HA 0.273 4.593 4.320 -0.000 0.000 0.199 39 K C 0.785 177.364 176.600 -0.036 0.000 1.028 39 K CA 0.567 56.846 56.287 -0.013 0.000 1.164 39 K CB 0.186 32.672 32.500 -0.024 0.000 0.877 39 K HN 0.199 nan 8.250 nan 0.000 0.508 40 G N -0.569 108.207 108.800 -0.039 0.000 2.234 40 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.260 40 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.260 40 G C 0.412 175.215 174.900 -0.163 0.000 0.987 40 G CA 0.424 45.469 45.100 -0.093 0.000 0.625 40 G HN 0.716 nan 8.290 nan 0.000 0.532 41 Q N -0.386 119.321 119.800 -0.155 0.000 2.534 41 Q HA 0.716 5.056 4.340 -0.000 0.000 0.223 41 Q C 0.031 175.857 176.000 -0.290 0.000 1.239 41 Q CA 0.326 56.021 55.803 -0.179 0.000 0.936 41 Q CB 1.037 29.700 28.738 -0.126 0.000 1.457 41 Q HN 1.966 nan 8.270 nan 0.000 0.547 42 V N 1.537 121.236 119.914 -0.357 0.000 2.655 42 V HA 0.739 4.859 4.120 -0.000 0.000 0.301 42 V C -0.267 175.634 176.094 -0.321 0.000 1.082 42 V CA 0.105 62.119 62.300 -0.478 0.000 0.899 42 V CB 2.195 33.427 31.823 -0.985 0.000 1.014 42 V HN 1.050 nan 8.190 nan 0.000 0.429 43 S N 5.793 121.378 115.700 -0.192 0.000 2.713 43 S HA 0.493 4.963 4.470 -0.000 0.000 0.283 43 S C 1.030 175.579 174.600 -0.084 0.000 1.161 43 S CA -0.042 58.091 58.200 -0.113 0.000 0.999 43 S CB 1.604 64.772 63.200 -0.052 0.000 1.039 43 S HN 0.999 nan 8.310 nan 0.000 0.548 44 R N 0.528 120.987 120.500 -0.067 0.000 2.096 44 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 44 R C 2.158 178.406 176.300 -0.086 0.000 1.127 44 R CA 1.830 57.877 56.100 -0.088 0.000 0.968 44 R CB -0.479 29.825 30.300 0.007 0.000 0.861 44 R HN 0.935 nan 8.270 nan 0.000 0.440 45 E N -0.708 119.477 120.200 -0.025 0.000 2.051 45 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 45 E C 1.802 178.427 176.600 0.042 0.000 0.991 45 E CA 1.530 57.931 56.400 0.001 0.000 0.799 45 E CB -0.343 29.373 29.700 0.027 0.000 0.748 45 E HN 0.512 nan 8.360 nan 0.000 0.449 46 G N 0.130 108.990 108.800 0.100 0.000 2.394 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 46 G C 1.351 176.413 174.900 0.271 0.000 1.165 46 G CA 0.519 45.765 45.100 0.244 0.000 0.784 46 G HN 0.354 nan 8.290 nan 0.000 0.535 47 F N 1.709 121.650 119.950 -0.016 0.000 2.126 47 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 47 F C 2.625 178.315 175.800 -0.183 0.000 1.096 47 F CA 1.637 59.588 58.000 -0.082 0.000 1.255 47 F CB -0.044 38.762 39.000 -0.324 0.000 0.997 47 F HN 0.048 nan 8.300 nan 0.000 0.479 48 K N -0.101 120.126 120.400 -0.287 0.000 2.211 48 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 48 K C 2.185 178.767 176.600 -0.030 0.000 1.050 48 K CA 1.156 57.256 56.287 -0.311 0.000 0.945 48 K CB -0.281 32.011 32.500 -0.345 0.000 0.732 48 K HN 0.350 nan 8.250 nan 0.000 0.451 49 L N 0.304 121.531 121.223 0.006 0.000 2.027 49 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 49 L C 2.358 179.216 176.870 -0.020 0.000 1.074 49 L CA 0.879 55.745 54.840 0.044 0.000 0.745 49 L CB -0.250 41.828 42.059 0.033 0.000 0.898 49 L HN 0.054 nan 8.230 nan 0.000 0.433 50 V N -0.309 119.568 119.914 -0.062 0.000 2.427 50 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 50 V C 2.461 178.461 176.094 -0.157 0.000 1.051 50 V CA 1.335 63.591 62.300 -0.074 0.000 1.048 50 V CB -0.014 31.865 31.823 0.094 0.000 0.666 50 V HN 0.336 nan 8.190 nan 0.000 0.456 51 M N 0.157 119.578 119.600 -0.298 0.000 2.175 51 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 51 M C 2.391 178.587 176.300 -0.174 0.000 1.063 51 M CA 1.950 57.036 55.300 -0.357 0.000 1.119 51 M CB -1.835 30.467 32.600 -0.496 0.000 1.377 51 M HN 0.466 nan 8.290 nan 0.000 0.415 52 A N -0.440 122.345 122.820 -0.058 0.000 1.898 52 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 52 A C 2.539 180.138 177.584 0.025 0.000 1.181 52 A CA 2.009 54.032 52.037 -0.024 0.000 0.620 52 A CB -0.791 18.222 19.000 0.022 0.000 0.819 52 A HN 0.461 nan 8.150 nan 0.000 0.442 53 S N -0.081 115.650 115.700 0.052 0.000 2.368 53 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 53 S C 1.804 176.398 174.600 -0.009 0.000 1.030 53 S CA 1.425 59.684 58.200 0.099 0.000 0.999 53 S CB -0.442 62.762 63.200 0.006 0.000 0.844 53 S HN 0.518 nan 8.310 nan 0.000 0.459 54 L N 0.040 121.198 121.223 -0.108 0.000 2.131 54 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 54 L C 2.330 179.162 176.870 -0.063 0.000 1.092 54 L CA 1.376 56.135 54.840 -0.135 0.000 0.759 54 L CB -0.628 41.228 42.059 -0.337 0.000 0.903 54 L HN 0.379 nan 8.230 nan 0.000 0.435 55 Y N 0.574 120.753 120.300 -0.202 0.000 2.097 55 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 55 Y C 2.841 178.645 175.900 -0.159 0.000 1.152 55 Y CA 1.779 59.752 58.100 -0.212 0.000 1.136 55 Y CB -0.441 37.813 38.460 -0.343 0.000 0.975 55 Y HN 0.189 nan 8.280 nan 0.000 0.498 56 H N -0.069 118.824 119.070 -0.296 0.000 2.353 56 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 56 H C 2.503 177.616 175.328 -0.358 0.000 1.090 56 H CA 1.977 57.802 56.048 -0.372 0.000 1.327 56 H CB -0.405 29.286 29.762 -0.119 0.000 1.383 56 H HN 0.426 nan 8.280 nan 0.000 0.508 57 I N 0.000 120.432 120.570 -0.231 0.000 2.113 57 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 57 I C 2.182 177.993 176.117 -0.511 0.000 1.070 57 I CA 1.331 62.333 61.300 -0.497 0.000 1.332 57 I CB -0.457 37.078 38.000 -0.775 0.000 1.044 57 I HN 0.091 nan 8.210 nan 0.000 0.402 58 Y N 0.897 120.984 120.300 -0.356 0.000 2.274 58 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 58 Y C 2.844 178.585 175.900 -0.265 0.000 1.145 58 Y CA 1.664 59.605 58.100 -0.265 0.000 1.203 58 Y CB -0.838 37.538 38.460 -0.141 0.000 0.984 58 Y HN 0.136 nan 8.280 nan 0.000 0.533 59 T N -0.393 114.025 114.554 -0.227 0.000 2.746 59 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 59 T C 2.198 176.797 174.700 -0.168 0.000 1.039 59 T CA 1.339 63.294 62.100 -0.243 0.000 1.142 59 T CB -0.540 68.055 68.868 -0.455 0.000 0.866 59 T HN 0.452 nan 8.240 nan 0.000 0.444 60 A N 1.289 123.970 122.820 -0.232 0.000 1.873 60 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 60 A C 2.237 179.644 177.584 -0.297 0.000 1.186 60 A CA 1.318 53.184 52.037 -0.285 0.000 0.616 60 A CB -0.838 17.866 19.000 -0.494 0.000 0.823 60 A HN 0.419 nan 8.150 nan 0.000 0.442 61 L N 0.216 121.242 121.223 -0.328 0.000 1.989 61 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 61 L C 2.032 178.806 176.870 -0.159 0.000 1.071 61 L CA 2.713 57.386 54.840 -0.279 0.000 0.749 61 L CB -0.856 40.988 42.059 -0.358 0.000 0.890 61 L HN 0.513 nan 8.230 nan 0.000 0.431 62 E N -0.809 119.311 120.200 -0.133 0.000 2.268 62 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 62 E C 2.031 178.623 176.600 -0.013 0.000 0.995 62 E CA 1.042 57.359 56.400 -0.138 0.000 0.836 62 E CB -0.047 29.523 29.700 -0.215 0.000 0.763 62 E HN 0.694 nan 8.360 nan 0.000 0.491 63 E N 0.675 120.869 120.200 -0.010 0.000 2.107 63 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 63 E C 1.532 178.158 176.600 0.043 0.000 0.982 63 E CA 0.711 57.139 56.400 0.046 0.000 0.809 63 E CB 0.268 30.012 29.700 0.073 0.000 0.756 63 E HN 0.092 nan 8.360 nan 0.000 0.459 64 E N 0.539 120.736 120.200 -0.005 0.000 2.216 64 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 64 E C 2.138 178.699 176.600 -0.065 0.000 0.988 64 E CA 0.443 56.827 56.400 -0.028 0.000 0.834 64 E CB -0.011 29.639 29.700 -0.083 0.000 0.772 64 E HN 0.450 nan 8.360 nan 0.000 0.479 65 I N 1.256 121.793 120.570 -0.054 0.000 2.252 65 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 65 I C 2.227 178.434 176.117 0.150 0.000 1.102 65 I CA 0.933 62.216 61.300 -0.028 0.000 1.385 65 I CB -0.064 38.046 38.000 0.183 0.000 1.064 65 I HN -0.019 nan 8.210 nan 0.000 0.414 66 E N 0.592 120.907 120.200 0.191 0.000 2.077 66 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 66 E C 2.168 178.798 176.600 0.051 0.000 0.989 66 E CA 0.922 57.429 56.400 0.177 0.000 0.800 66 E CB -0.360 29.448 29.700 0.180 0.000 0.746 66 E HN 0.399 nan 8.360 nan 0.000 0.452 67 R N 0.796 121.316 120.500 0.034 0.000 2.096 67 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 67 R C 0.568 176.861 176.300 -0.011 0.000 1.127 67 R CA 1.552 57.656 56.100 0.007 0.000 0.968 67 R CB -0.026 30.279 30.300 0.007 0.000 0.861 67 R HN 0.083 nan 8.270 nan 0.000 0.440 68 N N 0.123 118.812 118.700 -0.018 0.000 2.238 68 N HA 0.007 4.747 4.740 -0.000 0.000 0.222 68 N C 0.582 176.110 175.510 0.029 0.000 1.133 68 N CA -0.170 52.878 53.050 -0.004 0.000 0.854 68 N CB 0.773 39.252 38.487 -0.013 0.000 1.041 68 N HN 0.290 nan 8.380 nan 0.000 0.510 69 K N 0.061 120.426 120.400 -0.058 0.000 2.152 69 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 69 K C 1.212 177.692 176.600 -0.199 0.000 1.048 69 K CA 1.096 57.238 56.287 -0.242 0.000 0.933 69 K CB 0.092 32.095 32.500 -0.828 0.000 0.721 69 K HN 0.107 nan 8.250 nan 0.000 0.447 70 Q N 0.828 120.554 119.800 -0.122 0.000 2.425 70 Q HA 0.099 4.439 4.340 -0.000 0.000 0.204 70 Q C -0.071 175.915 176.000 -0.024 0.000 0.933 70 Q CA 0.142 55.897 55.803 -0.080 0.000 0.939 70 Q CB 0.049 28.747 28.738 -0.067 0.000 1.044 70 Q HN 0.315 nan 8.270 nan 0.000 0.513 71 N N 1.718 120.426 118.700 0.015 0.000 2.442 71 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 71 N C -2.027 173.518 175.510 0.058 0.000 1.138 71 N CA -1.547 51.527 53.050 0.041 0.000 0.956 71 N CB 1.523 40.048 38.487 0.064 0.000 1.067 71 N HN -0.146 nan 8.380 nan 0.000 0.474 72 P HA -0.154 nan 4.420 nan 0.000 0.220 72 P C 1.273 178.597 177.300 0.041 0.000 1.144 72 P CA 0.857 63.968 63.100 0.019 0.000 0.800 72 P CB 0.205 31.910 31.700 0.009 0.000 0.772 73 V N -5.204 114.758 119.914 0.079 0.000 3.305 73 V HA -0.100 4.020 4.120 -0.000 0.000 0.269 73 V C 1.613 177.816 176.094 0.182 0.000 1.157 73 V CA 1.422 63.786 62.300 0.108 0.000 1.157 73 V CB -1.337 30.555 31.823 0.115 0.000 0.772 73 V HN 0.103 nan 8.190 nan 0.000 0.498 74 Y N -0.052 120.276 120.300 0.046 0.000 2.619 74 Y HA 0.556 5.106 4.550 -0.000 0.000 0.273 74 Y C 2.349 178.288 175.900 0.065 0.000 1.175 74 Y CA 0.274 58.421 58.100 0.079 0.000 1.157 74 Y CB 0.012 38.538 38.460 0.111 0.000 1.329 74 Y HN 0.089 nan 8.280 nan 0.000 0.503 75 A N 1.740 124.565 122.820 0.008 0.000 1.969 75 A HA -0.256 4.064 4.320 -0.000 0.000 0.223 75 A C -0.419 177.057 177.584 -0.179 0.000 1.218 75 A CA 2.574 54.570 52.037 -0.069 0.000 0.667 75 A CB -1.984 16.989 19.000 -0.046 0.000 0.826 75 A HN 0.488 nan 8.150 nan 0.000 0.472 76 P HA -0.014 nan 4.420 nan 0.000 0.230 76 P C 0.715 177.809 177.300 -0.344 0.000 1.158 76 P CA 0.748 63.708 63.100 -0.232 0.000 0.769 76 P CB -0.012 31.587 31.700 -0.168 0.000 0.807 77 L N -3.401 117.555 121.223 -0.446 0.000 2.769 77 L HA 0.190 4.530 4.340 -0.000 0.000 0.240 77 L C 0.366 177.119 176.870 -0.196 0.000 1.163 77 L CA -0.570 54.056 54.840 -0.358 0.000 0.962 77 L CB -0.259 41.512 42.059 -0.481 0.000 1.258 77 L HN -0.092 nan 8.230 nan 0.000 0.513 78 Y N 1.223 121.253 120.300 -0.450 0.000 2.680 78 Y HA 0.122 4.672 4.550 -0.000 0.000 0.356 78 Y C -0.381 175.344 175.900 -0.292 0.000 1.122 78 Y CA -0.494 57.531 58.100 -0.126 0.000 1.509 78 Y CB -0.337 38.092 38.460 -0.052 0.000 1.245 78 Y HN 0.004 nan 8.280 nan 0.000 0.513 79 F N 8.244 128.093 119.950 -0.169 0.000 2.627 79 F HA 0.311 4.838 4.527 -0.000 0.000 0.329 79 F C -1.535 173.956 175.800 -0.515 0.000 1.378 79 F CA -1.984 55.885 58.000 -0.218 0.000 1.134 79 F CB 0.518 39.583 39.000 0.109 0.000 1.229 79 F HN 0.378 nan 8.300 nan 0.000 0.537 80 P HA -0.250 nan 4.420 nan 0.000 0.215 80 P C 1.574 178.569 177.300 -0.508 0.000 1.157 80 P CA 1.557 63.914 63.100 -1.239 0.000 0.874 80 P CB 0.506 31.571 31.700 -1.058 0.000 0.790 81 E N 0.560 120.588 120.200 -0.286 0.000 2.085 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 81 E C 1.822 178.359 176.600 -0.106 0.000 0.994 81 E CA 1.633 57.951 56.400 -0.136 0.000 0.801 81 E CB -0.512 29.145 29.700 -0.072 0.000 0.743 81 E HN 0.208 nan 8.360 nan 0.000 0.453 82 E N -0.809 119.334 120.200 -0.094 0.000 2.140 82 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 82 E C 1.887 178.386 176.600 -0.169 0.000 0.973 82 E CA 0.773 57.064 56.400 -0.182 0.000 0.829 82 E CB 0.100 29.582 29.700 -0.363 0.000 0.781 82 E HN 0.271 nan 8.360 nan 0.000 0.466 83 L N -0.663 120.469 121.223 -0.152 0.000 2.349 83 L HA 0.168 4.508 4.340 -0.000 0.000 0.200 83 L C 0.488 177.346 176.870 -0.019 0.000 1.064 83 L CA -0.057 54.695 54.840 -0.147 0.000 0.821 83 L CB -0.263 41.483 42.059 -0.522 0.000 1.027 83 L HN 0.123 nan 8.230 nan 0.000 0.476 84 H N 1.820 120.808 119.070 -0.136 0.000 3.173 84 H HA -0.047 4.509 4.556 -0.000 0.000 0.311 84 H C 0.376 175.678 175.328 -0.044 0.000 0.972 84 H CA -0.348 55.718 56.048 0.029 0.000 1.384 84 H CB 0.848 30.639 29.762 0.049 0.000 1.349 84 H HN 0.126 nan 8.280 nan 0.000 0.582 85 R N 3.240 123.780 120.500 0.067 0.000 2.365 85 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 85 R C 1.980 178.259 176.300 -0.035 0.000 0.899 85 R CA -0.038 55.974 56.100 -0.147 0.000 1.059 85 R CB -0.304 29.732 30.300 -0.441 0.000 1.086 85 R HN 0.623 nan 8.270 nan 0.000 0.522 86 R N 1.478 122.010 120.500 0.053 0.000 2.115 86 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 86 R C 1.884 178.240 176.300 0.093 0.000 1.133 86 R CA 2.194 58.342 56.100 0.081 0.000 0.935 86 R CB -0.292 30.062 30.300 0.090 0.000 0.853 86 R HN 0.158 nan 8.270 nan 0.000 0.433 87 A N 0.527 123.391 122.820 0.073 0.000 1.908 87 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 87 A C 2.401 179.987 177.584 0.004 0.000 1.181 87 A CA 1.967 54.036 52.037 0.052 0.000 0.627 87 A CB -0.898 18.124 19.000 0.037 0.000 0.818 87 A HN 0.628 nan 8.150 nan 0.000 0.445 88 A N -0.440 122.358 122.820 -0.035 0.000 1.902 88 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 88 A C 2.148 179.712 177.584 -0.034 0.000 1.181 88 A CA 1.532 53.528 52.037 -0.069 0.000 0.623 88 A CB -0.595 18.311 19.000 -0.158 0.000 0.818 88 A HN 0.476 nan 8.150 nan 0.000 0.443 89 L N -0.805 120.417 121.223 -0.002 0.000 2.201 89 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 89 L C 2.476 179.242 176.870 -0.174 0.000 1.105 89 L CA 1.221 56.052 54.840 -0.016 0.000 0.775 89 L CB -0.402 41.694 42.059 0.062 0.000 0.913 89 L HN 0.481 nan 8.230 nan 0.000 0.440 90 E N -0.655 119.450 120.200 -0.157 0.000 2.107 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 90 E C 2.235 178.603 176.600 -0.386 0.000 0.982 90 E CA 0.706 56.869 56.400 -0.394 0.000 0.809 90 E CB 0.097 29.793 29.700 -0.007 0.000 0.756 90 E HN 0.458 nan 8.360 nan 0.000 0.459 91 Q N 0.844 120.544 119.800 -0.167 0.000 2.046 91 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 91 Q C 1.708 177.644 176.000 -0.107 0.000 0.975 91 Q CA 1.138 56.878 55.803 -0.105 0.000 0.836 91 Q CB -0.336 28.365 28.738 -0.062 0.000 0.896 91 Q HN 0.290 nan 8.270 nan 0.000 0.428 92 D N 0.207 120.563 120.400 -0.074 0.000 2.123 92 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 92 D C 1.881 178.259 176.300 0.130 0.000 0.992 92 D CA 0.922 54.975 54.000 0.088 0.000 0.833 92 D CB -0.031 40.882 40.800 0.188 0.000 0.954 92 D HN 0.139 nan 8.370 nan 0.000 0.455 93 M N 0.496 119.942 119.600 -0.257 0.000 2.159 93 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 93 M C 2.293 178.425 176.300 -0.280 0.000 1.063 93 M CA 0.742 55.803 55.300 -0.398 0.000 1.110 93 M CB -1.134 30.593 32.600 -1.455 0.000 1.374 93 M HN -0.028 nan 8.290 nan 0.000 0.411 94 A N -0.493 122.058 122.820 -0.448 0.000 1.902 94 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 94 A C 2.138 179.760 177.584 0.063 0.000 1.181 94 A CA 1.305 53.309 52.037 -0.055 0.000 0.623 94 A CB -1.024 17.983 19.000 0.011 0.000 0.818 94 A HN 0.425 nan 8.150 nan 0.000 0.443 95 F N -1.033 118.837 119.950 -0.134 0.000 2.113 95 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 95 F C 1.956 177.597 175.800 -0.265 0.000 1.103 95 F CA 1.769 59.619 58.000 -0.251 0.000 1.248 95 F CB -0.360 38.388 39.000 -0.421 0.000 0.999 95 F HN 0.384 nan 8.300 nan 0.000 0.475 96 W N -1.775 119.586 121.300 0.101 0.000 2.453 96 W HA -0.070 4.590 4.660 -0.000 0.000 0.289 96 W C 1.742 178.123 176.519 -0.230 0.000 1.215 96 W CA 0.802 58.091 57.345 -0.093 0.000 1.297 96 W CB -0.551 28.894 29.460 -0.025 0.000 1.113 96 W HN -0.027 nan 8.180 nan 0.000 0.551 97 Y N -0.276 120.161 120.300 0.229 0.000 2.449 97 Y HA 0.394 4.944 4.550 -0.000 0.000 0.254 97 Y C 1.489 177.491 175.900 0.170 0.000 1.140 97 Y CA 0.451 58.669 58.100 0.198 0.000 1.272 97 Y CB 0.071 38.676 38.460 0.241 0.000 1.114 97 Y HN -0.054 nan 8.280 nan 0.000 0.525 98 G N 0.563 109.513 108.800 0.250 0.000 2.627 98 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.214 98 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.214 98 G C -2.053 173.006 174.900 0.265 0.000 1.331 98 G CA -0.525 44.688 45.100 0.188 0.000 0.891 98 G HN 0.041 nan 8.290 nan 0.000 0.539 99 P HA -0.033 nan 4.420 nan 0.000 0.216 99 P C 0.711 177.889 177.300 -0.204 0.000 1.150 99 P CA 1.799 64.906 63.100 0.012 0.000 0.843 99 P CB -0.133 31.557 31.700 -0.016 0.000 0.787 100 H N -1.533 117.578 119.070 0.069 0.000 2.499 100 H HA 0.100 4.656 4.556 -0.000 0.000 0.262 100 H C 1.039 176.353 175.328 -0.023 0.000 1.363 100 H CA -0.615 55.404 56.048 -0.048 0.000 1.072 100 H CB -0.987 28.755 29.762 -0.032 0.000 1.602 100 H HN 0.368 nan 8.280 nan 0.000 0.526 101 W N 0.187 121.500 121.300 0.022 0.000 2.519 101 W HA -0.085 4.575 4.660 -0.000 0.000 0.266 101 W C 0.122 176.541 176.519 -0.165 0.000 1.253 101 W CA 0.225 57.541 57.345 -0.049 0.000 1.274 101 W CB -0.241 29.184 29.460 -0.058 0.000 1.114 101 W HN 0.293 nan 8.180 nan 0.000 0.596 102 Q N 1.642 120.974 119.800 -0.779 0.000 2.226 102 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 102 Q C 1.996 177.844 176.000 -0.253 0.000 0.975 102 Q CA 2.386 57.764 55.803 -0.710 0.000 0.866 102 Q CB -0.589 27.661 28.738 -0.813 0.000 0.915 102 Q HN 0.534 nan 8.270 nan 0.000 0.440 103 E N -1.051 119.062 120.200 -0.145 0.000 2.460 103 E HA 0.249 4.599 4.350 -0.000 0.000 0.200 103 E C 1.236 177.836 176.600 0.000 0.000 1.011 103 E CA 0.688 57.059 56.400 -0.049 0.000 0.912 103 E CB 0.216 29.901 29.700 -0.025 0.000 0.953 103 E HN 0.259 nan 8.360 nan 0.000 0.494 104 A N 2.501 125.328 122.820 0.012 0.000 1.956 104 A HA 0.198 4.518 4.320 -0.000 0.000 0.212 104 A C 1.617 179.164 177.584 -0.063 0.000 1.188 104 A CA -0.141 51.931 52.037 0.058 0.000 0.675 104 A CB -0.524 18.596 19.000 0.201 0.000 0.845 104 A HN 0.345 nan 8.150 nan 0.000 0.455 105 I N 0.131 120.526 120.570 -0.292 0.000 2.710 105 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 105 I C -2.186 173.911 176.117 -0.034 0.000 1.181 105 I CA -1.563 59.450 61.300 -0.477 0.000 1.430 105 I CB 0.221 37.932 38.000 -0.481 0.000 1.367 105 I HN 0.064 nan 8.210 nan 0.000 0.577 106 P HA 0.102 nan 4.420 nan 0.000 0.274 106 P C -1.374 176.134 177.300 0.347 0.000 1.246 106 P CA 0.034 63.241 63.100 0.179 0.000 0.795 106 P CB 0.716 32.508 31.700 0.154 0.000 1.006 107 Y N 0.800 121.134 120.300 0.056 0.000 2.544 107 Y HA 0.195 4.745 4.550 -0.000 0.000 0.347 107 Y C 0.018 175.871 175.900 -0.078 0.000 1.089 107 Y CA -0.893 57.142 58.100 -0.107 0.000 1.230 107 Y CB -0.207 38.072 38.460 -0.303 0.000 1.101 107 Y HN 0.398 nan 8.280 nan 0.000 0.641 108 T N 1.655 116.179 114.554 -0.049 0.000 2.795 108 T HA 0.187 4.537 4.350 -0.000 0.000 0.314 108 T C -1.881 172.658 174.700 -0.270 0.000 1.069 108 T CA -1.088 60.936 62.100 -0.127 0.000 1.071 108 T CB 1.396 70.232 68.868 -0.054 0.000 0.988 108 T HN 0.290 nan 8.240 nan 0.000 0.543 109 P HA -0.026 nan 4.420 nan 0.000 0.215 109 P C 1.741 178.961 177.300 -0.134 0.000 1.157 109 P CA 1.659 64.642 63.100 -0.195 0.000 0.868 109 P CB -0.333 31.288 31.700 -0.132 0.000 0.788 110 A N -1.077 121.694 122.820 -0.082 0.000 1.933 110 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 110 A C 2.186 179.779 177.584 0.014 0.000 1.175 110 A CA 2.345 54.374 52.037 -0.013 0.000 0.628 110 A CB -1.866 17.114 19.000 -0.033 0.000 0.814 110 A HN 0.163 nan 8.150 nan 0.000 0.444 111 T N 0.207 114.731 114.554 -0.050 0.000 2.777 111 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 111 T C 2.037 176.716 174.700 -0.035 0.000 1.040 111 T CA 1.664 63.758 62.100 -0.010 0.000 1.141 111 T CB -0.277 68.616 68.868 0.042 0.000 0.868 111 T HN 0.665 nan 8.240 nan 0.000 0.444 112 Q N 0.059 119.684 119.800 -0.292 0.000 2.124 112 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 112 Q C 2.174 178.173 176.000 -0.001 0.000 0.977 112 Q CA 1.298 56.918 55.803 -0.304 0.000 0.850 112 Q CB -0.319 28.088 28.738 -0.551 0.000 0.901 112 Q HN 0.696 nan 8.270 nan 0.000 0.429 113 H N -0.518 118.499 119.070 -0.089 0.000 2.321 113 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 113 H C 1.965 177.312 175.328 0.032 0.000 1.087 113 H CA 1.315 57.342 56.048 -0.035 0.000 1.319 113 H CB 0.077 29.807 29.762 -0.054 0.000 1.379 113 H HN 0.237 nan 8.280 nan 0.000 0.501 114 Y N 1.326 121.538 120.300 -0.147 0.000 2.097 114 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 114 Y C 2.654 178.425 175.900 -0.215 0.000 1.152 114 Y CA 1.342 59.307 58.100 -0.225 0.000 1.136 114 Y CB -0.742 37.608 38.460 -0.184 0.000 0.975 114 Y HN 0.028 nan 8.280 nan 0.000 0.498 115 V N 0.475 120.415 119.914 0.043 0.000 2.392 115 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 115 V C 2.623 178.672 176.094 -0.075 0.000 1.059 115 V CA 2.653 64.903 62.300 -0.083 0.000 1.051 115 V CB -1.428 30.430 31.823 0.058 0.000 0.658 115 V HN 0.522 nan 8.190 nan 0.000 0.455 116 K N 0.416 120.835 120.400 0.032 0.000 2.057 116 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 116 K C 2.136 178.741 176.600 0.008 0.000 1.050 116 K CA 1.674 58.005 56.287 0.073 0.000 0.935 116 K CB -0.610 31.952 32.500 0.102 0.000 0.715 116 K HN 0.411 nan 8.250 nan 0.000 0.439 117 R N 0.133 120.591 120.500 -0.071 0.000 2.115 117 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 117 R C 2.058 178.261 176.300 -0.162 0.000 1.111 117 R CA 0.999 57.042 56.100 -0.095 0.000 0.976 117 R CB -0.745 29.463 30.300 -0.152 0.000 0.870 117 R HN 0.332 nan 8.270 nan 0.000 0.445 118 L N 0.369 121.430 121.223 -0.269 0.000 2.042 118 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 118 L C 2.182 178.871 176.870 -0.302 0.000 1.076 118 L CA 1.917 56.499 54.840 -0.430 0.000 0.749 118 L CB -1.158 40.598 42.059 -0.504 0.000 0.893 118 L HN 0.349 nan 8.230 nan 0.000 0.432 119 H N -0.489 118.521 119.070 -0.100 0.000 2.389 119 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 119 H C 2.161 177.461 175.328 -0.047 0.000 1.081 119 H CA 1.241 57.248 56.048 -0.067 0.000 1.345 119 H CB 0.098 29.834 29.762 -0.044 0.000 1.393 119 H HN 0.466 nan 8.280 nan 0.000 0.520 120 E N 0.141 120.392 120.200 0.085 0.000 2.058 120 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 120 E C 2.429 179.082 176.600 0.087 0.000 0.997 120 E CA 1.207 57.655 56.400 0.081 0.000 0.801 120 E CB 0.059 29.831 29.700 0.119 0.000 0.746 120 E HN 0.087 nan 8.360 nan 0.000 0.450 121 V N 0.680 120.649 119.914 0.092 0.000 2.261 121 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 121 V C 2.353 178.471 176.094 0.040 0.000 1.047 121 V CA 2.105 64.479 62.300 0.123 0.000 1.015 121 V CB -1.023 30.836 31.823 0.060 0.000 0.642 121 V HN 0.459 nan 8.190 nan 0.000 0.446 122 G N -0.451 108.341 108.800 -0.014 0.000 2.442 122 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 122 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 122 G C 1.513 176.407 174.900 -0.010 0.000 1.141 122 G CA 1.064 46.152 45.100 -0.021 0.000 0.763 122 G HN 0.618 nan 8.290 nan 0.000 0.554 123 G N -1.006 107.790 108.800 -0.008 0.000 2.545 123 G HA2 0.156 4.116 3.960 -0.000 0.000 0.212 123 G HA3 0.156 4.116 3.960 -0.000 0.000 0.212 123 G C 1.599 176.443 174.900 -0.093 0.000 1.144 123 G CA 1.502 46.581 45.100 -0.034 0.000 0.813 123 G HN 0.386 nan 8.290 nan 0.000 0.531 124 T N -0.506 113.942 114.554 -0.176 0.000 3.026 124 T HA 0.160 4.510 4.350 -0.000 0.000 0.245 124 T C 0.704 175.099 174.700 -0.509 0.000 1.004 124 T CA 0.153 62.017 62.100 -0.393 0.000 1.069 124 T CB 0.150 68.649 68.868 -0.615 0.000 1.005 124 T HN 0.300 nan 8.240 nan 0.000 0.472 125 H N 1.374 120.458 119.070 0.025 0.000 2.500 125 H HA 0.253 4.809 4.556 -0.000 0.000 0.243 125 H C -1.921 173.433 175.328 0.042 0.000 1.318 125 H CA -1.780 54.289 56.048 0.035 0.000 1.077 125 H CB 0.353 30.140 29.762 0.041 0.000 1.748 125 H HN 0.273 nan 8.280 nan 0.000 0.556 126 P HA -0.214 nan 4.420 nan 0.000 0.220 126 P C 1.367 178.737 177.300 0.117 0.000 1.144 126 P CA 1.206 64.350 63.100 0.074 0.000 0.800 126 P CB 0.369 32.093 31.700 0.039 0.000 0.772 127 E N 0.440 120.717 120.200 0.128 0.000 2.418 127 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 127 E C 1.758 178.446 176.600 0.146 0.000 1.026 127 E CA 0.634 57.113 56.400 0.132 0.000 0.862 127 E CB -0.907 28.857 29.700 0.108 0.000 0.799 127 E HN 0.355 nan 8.360 nan 0.000 0.518 128 L N 0.161 121.479 121.223 0.159 0.000 2.554 128 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 128 L C 2.193 179.189 176.870 0.211 0.000 1.104 128 L CA -0.190 54.747 54.840 0.161 0.000 0.866 128 L CB -0.145 42.004 42.059 0.149 0.000 1.047 128 L HN 0.074 nan 8.230 nan 0.000 0.468 129 L N 0.123 121.463 121.223 0.195 0.000 2.129 129 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 129 L C 2.414 179.468 176.870 0.306 0.000 1.087 129 L CA 1.559 56.507 54.840 0.180 0.000 0.757 129 L CB -0.465 41.587 42.059 -0.010 0.000 0.896 129 L HN 0.088 nan 8.230 nan 0.000 0.434 130 V N -0.458 119.687 119.914 0.385 0.000 2.469 130 V HA -0.269 3.850 4.120 -0.000 0.000 0.251 130 V C 2.556 178.874 176.094 0.373 0.000 1.064 130 V CA 1.760 64.336 62.300 0.460 0.000 1.066 130 V CB -0.569 31.449 31.823 0.324 0.000 0.667 130 V HN 0.573 nan 8.190 nan 0.000 0.461 131 A N -1.113 121.856 122.820 0.249 0.000 1.933 131 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 131 A C 1.912 179.580 177.584 0.140 0.000 1.175 131 A CA 2.234 54.372 52.037 0.169 0.000 0.628 131 A CB -0.874 18.152 19.000 0.044 0.000 0.814 131 A HN 0.786 nan 8.150 nan 0.000 0.444 132 H N -1.034 118.136 119.070 0.167 0.000 2.403 132 H HA 0.242 4.798 4.556 -0.000 0.000 0.298 132 H C 2.410 177.758 175.328 0.034 0.000 1.059 132 H CA 1.199 57.289 56.048 0.070 0.000 1.363 132 H CB 0.005 29.772 29.762 0.009 0.000 1.410 132 H HN 0.514 nan 8.280 nan 0.000 0.528 133 A N 0.293 123.296 122.820 0.305 0.000 1.898 133 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 133 A C 2.079 179.858 177.584 0.326 0.000 1.181 133 A CA 1.447 53.683 52.037 0.331 0.000 0.620 133 A CB -0.994 18.501 19.000 0.825 0.000 0.819 133 A HN 0.571 nan 8.150 nan 0.000 0.442 134 Y N 1.284 121.766 120.300 0.304 0.000 2.081 134 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 134 Y C 2.560 178.513 175.900 0.088 0.000 1.163 134 Y CA 2.552 60.795 58.100 0.239 0.000 1.135 134 Y CB -0.994 37.627 38.460 0.268 0.000 0.970 134 Y HN 0.270 nan 8.280 nan 0.000 0.498 135 T N 1.420 115.911 114.554 -0.105 0.000 2.635 135 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 135 T C 1.930 176.415 174.700 -0.359 0.000 1.040 135 T CA 1.823 63.695 62.100 -0.380 0.000 1.156 135 T CB -0.133 68.524 68.868 -0.352 0.000 0.863 135 T HN 0.232 nan 8.240 nan 0.000 0.430 136 R N -0.050 120.290 120.500 -0.268 0.000 2.052 136 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 136 R C 2.339 178.606 176.300 -0.056 0.000 1.145 136 R CA 1.257 57.233 56.100 -0.207 0.000 0.952 136 R CB -1.239 28.802 30.300 -0.431 0.000 0.847 136 R HN 0.449 nan 8.270 nan 0.000 0.431 137 Y N 1.587 121.929 120.300 0.070 0.000 2.097 137 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 137 Y C 2.485 178.295 175.900 -0.150 0.000 1.152 137 Y CA 0.813 58.917 58.100 0.008 0.000 1.136 137 Y CB -0.929 37.507 38.460 -0.040 0.000 0.975 137 Y HN -0.054 nan 8.280 nan 0.000 0.498 138 L N -1.057 120.108 121.223 -0.097 0.000 2.083 138 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 138 L C 2.558 179.372 176.870 -0.092 0.000 1.083 138 L CA 1.535 56.278 54.840 -0.162 0.000 0.752 138 L CB -1.425 40.487 42.059 -0.245 0.000 0.899 138 L HN 0.376 nan 8.230 nan 0.000 0.433 139 G N -0.126 108.633 108.800 -0.068 0.000 2.418 139 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 139 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 139 G C 1.136 176.081 174.900 0.075 0.000 1.158 139 G CA 0.696 45.814 45.100 0.030 0.000 0.771 139 G HN 0.321 nan 8.290 nan 0.000 0.545 140 D N 0.686 121.144 120.400 0.095 0.000 2.117 140 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 140 D C 2.513 178.825 176.300 0.019 0.000 0.987 140 D CA 0.530 54.608 54.000 0.130 0.000 0.829 140 D CB -0.286 40.633 40.800 0.199 0.000 0.961 140 D HN 0.299 nan 8.370 nan 0.000 0.460 141 L N 0.437 121.564 121.223 -0.160 0.000 2.465 141 L HA -0.042 4.298 4.340 -0.000 0.000 0.224 141 L C 2.084 178.882 176.870 -0.120 0.000 1.145 141 L CA 0.441 55.099 54.840 -0.304 0.000 0.834 141 L CB -0.003 41.825 42.059 -0.384 0.000 0.944 141 L HN -0.063 nan 8.230 nan 0.000 0.451 142 S N -0.467 115.214 115.700 -0.032 0.000 2.444 142 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 142 S C 1.751 176.380 174.600 0.049 0.000 1.054 142 S CA 0.731 58.938 58.200 0.011 0.000 0.947 142 S CB 0.082 63.302 63.200 0.034 0.000 0.850 142 S HN 0.452 nan 8.310 nan 0.000 0.527 143 G N 0.656 109.508 108.800 0.087 0.000 3.189 143 G HA2 0.372 4.332 3.960 -0.000 0.000 0.225 143 G HA3 0.372 4.332 3.960 -0.000 0.000 0.225 143 G C 1.122 176.108 174.900 0.143 0.000 1.159 143 G CA 0.432 45.590 45.100 0.097 0.000 0.763 143 G HN 0.486 nan 8.290 nan 0.000 0.549 144 G N 0.960 109.868 108.800 0.180 0.000 2.480 144 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 144 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 144 G C 1.691 176.754 174.900 0.272 0.000 1.200 144 G CA 0.771 46.064 45.100 0.322 0.000 0.782 144 G HN 0.344 nan 8.290 nan 0.000 0.554 145 Q N 0.123 120.015 119.800 0.152 0.000 2.291 145 Q HA 0.012 4.352 4.340 -0.000 0.000 0.205 145 Q C 2.873 178.899 176.000 0.044 0.000 0.970 145 Q CA 0.532 56.392 55.803 0.094 0.000 0.876 145 Q CB -0.458 28.316 28.738 0.061 0.000 0.935 145 Q HN 0.439 nan 8.270 nan 0.000 0.455 146 V N 0.696 120.634 119.914 0.041 0.000 2.255 146 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 146 V C 2.349 178.425 176.094 -0.030 0.000 1.038 146 V CA 1.222 63.528 62.300 0.009 0.000 1.008 146 V CB -0.597 31.235 31.823 0.015 0.000 0.645 146 V HN 0.254 nan 8.190 nan 0.000 0.449 147 L N 0.045 121.222 121.223 -0.076 0.000 2.079 147 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 147 L C 2.578 179.291 176.870 -0.262 0.000 1.081 147 L CA 1.882 56.580 54.840 -0.236 0.000 0.752 147 L CB -0.677 41.150 42.059 -0.387 0.000 0.896 147 L HN 0.361 nan 8.230 nan 0.000 0.433 148 K N 1.122 121.326 120.400 -0.325 0.000 2.026 148 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 148 K C 2.498 179.014 176.600 -0.140 0.000 1.048 148 K CA 2.101 58.191 56.287 -0.330 0.000 0.929 148 K CB -0.065 32.368 32.500 -0.111 0.000 0.713 148 K HN 0.189 nan 8.250 nan 0.000 0.439 149 K N 1.119 121.478 120.400 -0.067 0.000 2.147 149 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 149 K C 1.935 178.513 176.600 -0.037 0.000 1.049 149 K CA 1.714 57.977 56.287 -0.040 0.000 0.936 149 K CB -0.780 31.709 32.500 -0.018 0.000 0.722 149 K HN 0.304 nan 8.250 nan 0.000 0.446 150 I N 0.375 120.940 120.570 -0.008 0.000 2.202 150 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 150 I C 3.037 179.124 176.117 -0.048 0.000 1.091 150 I CA 1.027 62.340 61.300 0.022 0.000 1.368 150 I CB -0.311 37.784 38.000 0.158 0.000 1.058 150 I HN 0.379 nan 8.210 nan 0.000 0.410 151 A N 0.286 123.075 122.820 -0.051 0.000 1.940 151 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 151 A C 2.256 179.703 177.584 -0.228 0.000 1.176 151 A CA 1.690 53.562 52.037 -0.275 0.000 0.631 151 A CB -0.624 18.144 19.000 -0.387 0.000 0.814 151 A HN 0.481 nan 8.150 nan 0.000 0.446 152 Q N -0.799 118.917 119.800 -0.140 0.000 2.046 152 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 152 Q C 2.270 178.223 176.000 -0.078 0.000 0.975 152 Q CA 1.722 57.470 55.803 -0.091 0.000 0.836 152 Q CB -0.195 28.504 28.738 -0.064 0.000 0.896 152 Q HN 0.730 nan 8.270 nan 0.000 0.428 153 K N 0.406 120.761 120.400 -0.074 0.000 2.057 153 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 153 K C 2.026 178.579 176.600 -0.079 0.000 1.049 153 K CA 1.165 57.414 56.287 -0.063 0.000 0.931 153 K CB -0.118 32.351 32.500 -0.051 0.000 0.714 153 K HN 0.160 nan 8.250 nan 0.000 0.440 154 A N 1.097 123.846 122.820 -0.117 0.000 1.855 154 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 154 A C 1.919 179.429 177.584 -0.123 0.000 1.191 154 A CA 1.685 53.637 52.037 -0.142 0.000 0.613 154 A CB -0.303 18.560 19.000 -0.228 0.000 0.829 154 A HN 0.384 nan 8.150 nan 0.000 0.442 155 M N -1.407 118.114 119.600 -0.132 0.000 2.431 155 M HA 0.414 4.894 4.480 -0.000 0.000 0.237 155 M C 0.683 176.982 176.300 -0.001 0.000 1.130 155 M CA 0.544 55.808 55.300 -0.060 0.000 1.002 155 M CB 0.387 32.956 32.600 -0.051 0.000 1.524 155 M HN 0.643 nan 8.290 nan 0.000 0.482 156 A N 1.233 124.038 122.820 -0.024 0.000 2.800 156 A HA -0.124 4.196 4.320 -0.000 0.000 0.292 156 A C -0.371 177.219 177.584 0.010 0.000 1.474 156 A CA 0.172 52.204 52.037 -0.008 0.000 0.744 156 A CB -2.029 16.972 19.000 0.002 0.000 1.044 156 A HN 0.346 nan 8.150 nan 0.000 0.489 157 L N 0.236 121.456 121.223 -0.004 0.000 2.292 157 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 157 L C -1.716 175.133 176.870 -0.034 0.000 1.065 157 L CA -1.637 53.197 54.840 -0.009 0.000 0.806 157 L CB 0.405 42.454 42.059 -0.018 0.000 1.175 157 L HN 0.179 nan 8.230 nan 0.000 0.431 158 P HA 0.131 nan 4.420 nan 0.000 0.269 158 P C 0.628 177.899 177.300 -0.049 0.000 1.215 158 P CA -0.049 63.027 63.100 -0.039 0.000 0.780 158 P CB 0.663 32.340 31.700 -0.037 0.000 0.898 159 S N 0.429 116.107 115.700 -0.036 0.000 2.469 159 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 159 S C 1.746 176.323 174.600 -0.037 0.000 0.998 159 S CA 1.472 59.653 58.200 -0.032 0.000 0.957 159 S CB -0.843 62.344 63.200 -0.023 0.000 0.764 159 S HN 0.661 nan 8.310 nan 0.000 0.514 160 S N 0.877 116.550 115.700 -0.046 0.000 2.469 160 S HA 0.108 4.578 4.470 -0.000 0.000 0.238 160 S C 1.752 176.310 174.600 -0.071 0.000 0.998 160 S CA 0.908 59.077 58.200 -0.051 0.000 0.957 160 S CB -0.663 62.506 63.200 -0.051 0.000 0.764 160 S HN 0.819 nan 8.310 nan 0.000 0.514 161 G N 0.203 108.951 108.800 -0.087 0.000 2.175 161 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 161 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 161 G C -0.269 174.515 174.900 -0.194 0.000 0.982 161 G CA 0.017 45.057 45.100 -0.099 0.000 0.641 161 G HN 0.571 nan 8.290 nan 0.000 0.527 162 E N -0.035 119.984 120.200 -0.302 0.000 2.465 162 E HA 0.427 4.777 4.350 -0.000 0.000 0.260 162 E C 1.384 177.356 176.600 -1.046 0.000 0.980 162 E CA 1.610 57.655 56.400 -0.593 0.000 0.927 162 E CB 0.387 29.743 29.700 -0.573 0.000 0.934 162 E HN 1.485 nan 8.360 nan 0.000 0.459 163 G N 2.584 110.745 108.800 -1.064 0.000 2.199 163 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 163 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 163 G C 0.451 175.467 174.900 0.194 0.000 0.982 163 G CA 0.228 44.853 45.100 -0.791 0.000 0.632 163 G HN 0.452 nan 8.290 nan 0.000 0.529 164 L N -0.110 121.184 121.223 0.118 0.000 3.366 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.304 164 L C 2.274 179.318 176.870 0.290 0.000 1.292 164 L CA 0.380 55.466 54.840 0.410 0.000 1.012 164 L CB 0.287 42.522 42.059 0.293 0.000 1.414 164 L HN 0.231 nan 8.230 nan 0.000 0.603 165 A N 0.612 123.499 122.820 0.113 0.000 1.940 165 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 165 A C 1.973 179.509 177.584 -0.080 0.000 1.176 165 A CA 1.684 53.715 52.037 -0.010 0.000 0.631 165 A CB -0.535 18.433 19.000 -0.054 0.000 0.814 165 A HN 0.496 nan 8.150 nan 0.000 0.446 166 F N -0.017 119.836 119.950 -0.161 0.000 2.115 166 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 166 F C 1.526 176.994 175.800 -0.554 0.000 1.092 166 F CA 1.800 59.547 58.000 -0.422 0.000 1.245 166 F CB -0.420 38.270 39.000 -0.516 0.000 0.995 166 F HN 0.208 nan 8.300 nan 0.000 0.481 167 F N 0.003 119.841 119.950 -0.187 0.000 2.811 167 F HA 0.114 4.641 4.527 -0.000 0.000 0.301 167 F C 0.749 176.438 175.800 -0.185 0.000 1.151 167 F CA 0.345 58.244 58.000 -0.170 0.000 1.412 167 F CB -0.671 38.400 39.000 0.119 0.000 1.113 167 F HN -0.282 nan 8.300 nan 0.000 0.579 168 T N 0.515 114.946 114.554 -0.206 0.000 2.779 168 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 168 T C -0.749 173.698 174.700 -0.421 0.000 0.987 168 T CA -0.253 61.756 62.100 -0.152 0.000 0.966 168 T CB 0.695 69.517 68.868 -0.077 0.000 0.933 168 T HN -0.192 nan 8.240 nan 0.000 0.442 169 F N 4.738 124.602 119.950 -0.144 0.000 2.310 169 F HA 0.307 4.834 4.527 -0.000 0.000 0.365 169 F C -1.218 174.492 175.800 -0.151 0.000 1.080 169 F CA -2.376 55.512 58.000 -0.187 0.000 1.187 169 F CB 1.281 40.135 39.000 -0.243 0.000 1.465 169 F HN 0.410 nan 8.300 nan 0.000 0.496 170 P HA -0.087 nan 4.420 nan 0.000 0.226 170 P C 0.730 178.011 177.300 -0.031 0.000 1.153 170 P CA 0.928 64.010 63.100 -0.031 0.000 0.777 170 P CB 0.393 32.061 31.700 -0.054 0.000 0.794 171 S N -0.609 115.065 115.700 -0.043 0.000 2.557 171 S HA 0.249 4.719 4.470 -0.000 0.000 0.223 171 S C 0.837 175.380 174.600 -0.095 0.000 0.969 171 S CA -0.160 58.005 58.200 -0.058 0.000 0.927 171 S CB -0.026 63.135 63.200 -0.065 0.000 0.806 171 S HN 0.131 nan 8.310 nan 0.000 0.489 172 I N 1.949 122.454 120.570 -0.108 0.000 2.411 172 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 172 I C 0.104 176.171 176.117 -0.083 0.000 1.012 172 I CA -0.460 60.730 61.300 -0.183 0.000 1.119 172 I CB 1.716 39.479 38.000 -0.395 0.000 1.261 172 I HN -0.026 nan 8.210 nan 0.000 0.448 173 D N 3.665 124.041 120.400 -0.040 0.000 2.091 173 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 173 D C 0.617 176.907 176.300 -0.016 0.000 0.980 173 D CA 1.677 55.668 54.000 -0.015 0.000 0.831 173 D CB 0.187 40.989 40.800 0.004 0.000 0.987 173 D HN 0.398 nan 8.370 nan 0.000 0.460 174 N N 0.631 119.327 118.700 -0.007 0.000 2.573 174 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 174 N C -2.032 173.474 175.510 -0.008 0.000 1.029 174 N CA -1.803 51.243 53.050 -0.006 0.000 0.882 174 N CB 1.981 40.474 38.487 0.011 0.000 1.204 174 N HN -0.259 nan 8.380 nan 0.000 0.519 175 P HA -0.141 nan 4.420 nan 0.000 0.218 175 P C 0.823 178.106 177.300 -0.027 0.000 1.148 175 P CA 1.308 64.342 63.100 -0.111 0.000 0.822 175 P CB 0.307 31.886 31.700 -0.200 0.000 0.784 176 T N -0.278 114.266 114.554 -0.016 0.000 2.777 176 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 176 T C 2.299 177.008 174.700 0.015 0.000 1.040 176 T CA 2.502 64.601 62.100 -0.002 0.000 1.141 176 T CB -0.705 68.161 68.868 -0.003 0.000 0.868 176 T HN 0.276 nan 8.240 nan 0.000 0.444 177 K N 0.904 121.320 120.400 0.025 0.000 2.103 177 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 177 K C 1.860 178.473 176.600 0.021 0.000 1.052 177 K CA 1.252 57.552 56.287 0.022 0.000 0.945 177 K CB -1.355 31.161 32.500 0.028 0.000 0.722 177 K HN 0.436 nan 8.250 nan 0.000 0.443 178 F N 1.361 121.256 119.950 -0.092 0.000 2.134 178 F HA -0.045 4.482 4.527 0.000 0.000 0.299 178 F C 2.394 178.134 175.800 -0.099 0.000 1.097 178 F CA 1.949 59.870 58.000 -0.130 0.000 1.264 178 F CB 0.063 38.939 39.000 -0.208 0.000 1.001 178 F HN 0.162 nan 8.300 nan 0.000 0.479 179 K N -0.044 120.396 120.400 0.067 0.000 2.063 179 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 179 K C 2.490 179.098 176.600 0.014 0.000 1.048 179 K CA 2.000 58.309 56.287 0.035 0.000 0.928 179 K CB -0.517 31.996 32.500 0.022 0.000 0.713 179 K HN 0.448 nan 8.250 nan 0.000 0.442 180 Q N 0.635 120.426 119.800 -0.016 0.000 2.084 180 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 180 Q C 2.007 177.971 176.000 -0.060 0.000 0.978 180 Q CA 1.834 57.626 55.803 -0.018 0.000 0.844 180 Q CB -0.814 27.913 28.738 -0.018 0.000 0.898 180 Q HN 0.364 nan 8.270 nan 0.000 0.426 181 L N -1.110 120.019 121.223 -0.156 0.000 2.056 181 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 181 L C 2.405 179.142 176.870 -0.222 0.000 1.078 181 L CA 2.301 57.005 54.840 -0.227 0.000 0.749 181 L CB -0.799 41.022 42.059 -0.397 0.000 0.901 181 L HN 0.548 nan 8.230 nan 0.000 0.433 182 Y N 0.372 120.415 120.300 -0.428 0.000 2.181 182 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 182 Y C 2.692 178.558 175.900 -0.055 0.000 1.146 182 Y CA 1.872 59.813 58.100 -0.265 0.000 1.164 182 Y CB -0.078 38.237 38.460 -0.241 0.000 0.982 182 Y HN 0.156 nan 8.280 nan 0.000 0.515 183 R N -0.411 120.181 120.500 0.153 0.000 2.081 183 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 183 R C 2.491 178.799 176.300 0.012 0.000 1.131 183 R CA 1.182 57.356 56.100 0.123 0.000 0.960 183 R CB -0.687 29.682 30.300 0.115 0.000 0.856 183 R HN 0.404 nan 8.270 nan 0.000 0.436 184 A N 1.081 123.888 122.820 -0.020 0.000 1.933 184 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 184 A C 2.140 179.686 177.584 -0.063 0.000 1.175 184 A CA 1.330 53.345 52.037 -0.038 0.000 0.628 184 A CB -0.321 18.655 19.000 -0.040 0.000 0.814 184 A HN 0.077 nan 8.150 nan 0.000 0.444 185 R N -0.469 119.970 120.500 -0.101 0.000 2.115 185 R HA 0.065 4.405 4.340 -0.000 0.000 0.230 185 R C 2.001 178.211 176.300 -0.150 0.000 1.111 185 R CA 1.608 57.633 56.100 -0.124 0.000 0.976 185 R CB -0.589 29.632 30.300 -0.132 0.000 0.870 185 R HN 0.597 nan 8.270 nan 0.000 0.445 186 M N 0.134 119.635 119.600 -0.165 0.000 2.213 186 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 186 M C 0.744 177.004 176.300 -0.068 0.000 1.062 186 M CA 1.265 56.492 55.300 -0.122 0.000 1.105 186 M CB -0.138 32.428 32.600 -0.057 0.000 1.385 186 M HN 0.063 nan 8.290 nan 0.000 0.417 187 N N -0.079 118.589 118.700 -0.054 0.000 2.449 187 N HA -0.025 4.715 4.740 -0.000 0.000 0.191 187 N C 1.337 176.825 175.510 -0.036 0.000 1.161 187 N CA 1.117 54.145 53.050 -0.036 0.000 0.863 187 N CB -0.198 38.273 38.487 -0.026 0.000 0.980 187 N HN 0.457 nan 8.380 nan 0.000 0.458 188 T N -3.063 111.461 114.554 -0.048 0.000 3.054 188 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 188 T C 0.784 175.460 174.700 -0.040 0.000 1.035 188 T CA -0.271 61.803 62.100 -0.043 0.000 0.941 188 T CB 0.183 69.020 68.868 -0.051 0.000 1.026 188 T HN -0.080 nan 8.240 nan 0.000 0.533 189 L N 1.902 123.101 121.223 -0.041 0.000 2.464 189 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 189 L C 0.424 177.288 176.870 -0.010 0.000 1.199 189 L CA -0.604 54.220 54.840 -0.027 0.000 0.818 189 L CB 0.334 42.383 42.059 -0.017 0.000 1.102 189 L HN 0.276 nan 8.230 nan 0.000 0.473 190 E N 2.003 122.204 120.200 0.000 0.000 2.328 190 E HA 0.140 4.490 4.350 -0.000 0.000 0.265 190 E C -0.624 175.984 176.600 0.013 0.000 1.057 190 E CA 0.017 56.421 56.400 0.006 0.000 0.916 190 E CB 0.571 30.278 29.700 0.013 0.000 0.993 190 E HN 0.201 nan 8.360 nan 0.000 0.446 191 M N 3.291 122.896 119.600 0.009 0.000 2.067 191 M HA 0.134 4.614 4.480 -0.000 0.000 0.286 191 M C -0.853 175.454 176.300 0.013 0.000 0.922 191 M CA -0.563 54.745 55.300 0.013 0.000 0.937 191 M CB 1.461 34.066 32.600 0.008 0.000 1.550 191 M HN 0.458 nan 8.290 nan 0.000 0.433 192 T N 2.345 116.910 114.554 0.018 0.000 2.918 192 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 192 T C -2.195 172.514 174.700 0.016 0.000 1.001 192 T CA -1.632 60.476 62.100 0.013 0.000 1.041 192 T CB 0.900 69.777 68.868 0.015 0.000 1.028 192 T HN 0.415 nan 8.240 nan 0.000 0.511 193 P HA -0.130 nan 4.420 nan 0.000 0.218 193 P C 1.563 178.869 177.300 0.010 0.000 1.148 193 P CA 0.750 63.847 63.100 -0.004 0.000 0.822 193 P CB 0.105 31.784 31.700 -0.035 0.000 0.784 194 E N 0.072 120.278 120.200 0.009 0.000 2.051 194 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 194 E C 1.836 178.482 176.600 0.078 0.000 0.991 194 E CA 1.410 57.829 56.400 0.033 0.000 0.799 194 E CB -0.611 29.102 29.700 0.021 0.000 0.748 194 E HN 0.024 nan 8.360 nan 0.000 0.449 195 V N 1.746 121.696 119.914 0.061 0.000 2.307 195 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 195 V C 2.748 178.883 176.094 0.069 0.000 1.045 195 V CA 2.068 64.407 62.300 0.065 0.000 1.024 195 V CB -0.580 31.276 31.823 0.054 0.000 0.651 195 V HN 0.266 nan 8.190 nan 0.000 0.449 196 K N -0.624 119.815 120.400 0.065 0.000 2.097 196 K HA -0.275 4.045 4.320 -0.000 0.000 0.206 196 K C 2.228 178.877 176.600 0.082 0.000 1.049 196 K CA 1.952 58.272 56.287 0.056 0.000 0.933 196 K CB -0.228 32.300 32.500 0.046 0.000 0.717 196 K HN 0.568 nan 8.250 nan 0.000 0.442 197 H N 0.400 119.467 119.070 -0.005 0.000 2.293 197 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 197 H C 2.050 177.375 175.328 -0.006 0.000 1.082 197 H CA 2.106 58.151 56.048 -0.006 0.000 1.308 197 H CB 0.154 29.913 29.762 -0.004 0.000 1.375 197 H HN 0.097 nan 8.280 nan 0.000 0.495 198 R N -0.758 119.790 120.500 0.080 0.000 2.092 198 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 198 R C 2.463 178.758 176.300 -0.009 0.000 1.119 198 R CA 1.071 57.177 56.100 0.010 0.000 0.970 198 R CB -0.195 30.128 30.300 0.038 0.000 0.864 198 R HN 0.171 nan 8.270 nan 0.000 0.440 199 V N 0.654 120.576 119.914 0.013 0.000 2.343 199 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 199 V C 2.433 178.514 176.094 -0.020 0.000 1.051 199 V CA 2.332 64.639 62.300 0.011 0.000 1.036 199 V CB -0.719 31.116 31.823 0.020 0.000 0.654 199 V HN 0.612 nan 8.190 nan 0.000 0.451 200 T N -1.846 112.680 114.554 -0.047 0.000 2.867 200 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 200 T C 1.725 176.390 174.700 -0.057 0.000 1.057 200 T CA 1.610 63.675 62.100 -0.059 0.000 1.136 200 T CB -0.228 68.593 68.868 -0.079 0.000 0.874 200 T HN 0.422 nan 8.240 nan 0.000 0.466 201 E N 1.520 121.667 120.200 -0.090 0.000 2.072 201 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 201 E C 2.180 178.750 176.600 -0.050 0.000 0.985 201 E CA 1.181 57.529 56.400 -0.086 0.000 0.801 201 E CB -0.409 29.222 29.700 -0.115 0.000 0.750 201 E HN 0.589 nan 8.360 nan 0.000 0.452 202 E N -0.207 119.967 120.200 -0.043 0.000 2.204 202 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 202 E C 1.704 178.250 176.600 -0.090 0.000 0.989 202 E CA 1.170 57.540 56.400 -0.051 0.000 0.824 202 E CB -0.377 29.315 29.700 -0.014 0.000 0.756 202 E HN 0.309 nan 8.360 nan 0.000 0.477 203 A N 0.692 123.506 122.820 -0.011 0.000 1.898 203 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 203 A C 2.026 179.735 177.584 0.208 0.000 1.181 203 A CA 1.653 53.754 52.037 0.106 0.000 0.620 203 A CB -0.355 18.780 19.000 0.225 0.000 0.819 203 A HN 0.184 nan 8.150 nan 0.000 0.442 204 K N -0.835 119.634 120.400 0.116 0.000 2.057 204 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 204 K C 2.097 178.742 176.600 0.076 0.000 1.049 204 K CA 1.786 58.135 56.287 0.104 0.000 0.931 204 K CB -0.430 32.075 32.500 0.009 0.000 0.714 204 K HN 0.462 nan 8.250 nan 0.000 0.440 205 T N 1.079 115.627 114.554 -0.011 0.000 2.720 205 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 205 T C 1.952 176.563 174.700 -0.149 0.000 1.037 205 T CA 1.409 63.468 62.100 -0.069 0.000 1.144 205 T CB -0.268 68.555 68.868 -0.075 0.000 0.864 205 T HN 0.343 nan 8.240 nan 0.000 0.444 206 A N 0.799 123.492 122.820 -0.211 0.000 1.877 206 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 206 A C 1.991 179.393 177.584 -0.304 0.000 1.186 206 A CA 1.321 53.136 52.037 -0.371 0.000 0.620 206 A CB -1.037 17.667 19.000 -0.494 0.000 0.822 206 A HN 0.466 nan 8.150 nan 0.000 0.443 207 F N -0.780 119.078 119.950 -0.153 0.000 2.134 207 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 207 F C 2.090 177.824 175.800 -0.110 0.000 1.097 207 F CA 1.513 59.462 58.000 -0.085 0.000 1.264 207 F CB -0.342 38.647 39.000 -0.018 0.000 1.001 207 F HN 0.264 nan 8.300 nan 0.000 0.479 208 L N 0.054 121.312 121.223 0.058 0.000 2.046 208 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 208 L C 2.043 178.837 176.870 -0.125 0.000 1.077 208 L CA 1.686 56.520 54.840 -0.011 0.000 0.747 208 L CB -0.857 41.191 42.059 -0.019 0.000 0.896 208 L HN 0.114 nan 8.230 nan 0.000 0.432 209 L N -0.406 120.641 121.223 -0.293 0.000 2.127 209 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 209 L C 2.340 178.936 176.870 -0.457 0.000 1.089 209 L CA 1.226 55.767 54.840 -0.498 0.000 0.757 209 L CB -0.718 40.717 42.059 -1.039 0.000 0.899 209 L HN 0.432 nan 8.230 nan 0.000 0.434 210 N N 0.094 118.556 118.700 -0.397 0.000 2.216 210 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 210 N C 1.954 177.213 175.510 -0.417 0.000 1.017 210 N CA 1.209 54.032 53.050 -0.379 0.000 0.861 210 N CB 0.065 38.422 38.487 -0.216 0.000 0.986 210 N HN 0.341 nan 8.380 nan 0.000 0.428 211 I N 1.709 122.233 120.570 -0.076 0.000 2.226 211 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 211 I C 1.939 178.074 176.117 0.030 0.000 1.100 211 I CA 1.160 62.526 61.300 0.111 0.000 1.374 211 I CB -0.168 37.908 38.000 0.128 0.000 1.057 211 I HN 0.116 nan 8.210 nan 0.000 0.413 212 E N 0.435 120.604 120.200 -0.052 0.000 2.150 212 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 212 E C 2.060 178.616 176.600 -0.073 0.000 0.985 212 E CA 0.877 57.257 56.400 -0.034 0.000 0.814 212 E CB -0.048 29.641 29.700 -0.018 0.000 0.752 212 E HN 0.302 nan 8.360 nan 0.000 0.466 213 L N 0.207 121.314 121.223 -0.193 0.000 2.056 213 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 213 L C 1.795 178.537 176.870 -0.212 0.000 1.078 213 L CA 1.619 56.317 54.840 -0.238 0.000 0.749 213 L CB -0.367 41.475 42.059 -0.362 0.000 0.901 213 L HN -0.029 nan 8.230 nan 0.000 0.433 214 F N 0.625 120.545 119.950 -0.050 0.000 2.102 214 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 214 F C 2.510 178.294 175.800 -0.027 0.000 1.105 214 F CA 1.502 59.455 58.000 -0.077 0.000 1.239 214 F CB -1.081 37.965 39.000 0.077 0.000 0.991 214 F HN 0.207 nan 8.300 nan 0.000 0.474 215 E N -0.165 120.149 120.200 0.191 0.000 2.110 215 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 215 E C 2.145 178.787 176.600 0.070 0.000 0.988 215 E CA 1.214 57.692 56.400 0.130 0.000 0.804 215 E CB -0.274 29.484 29.700 0.096 0.000 0.745 215 E HN 0.514 nan 8.360 nan 0.000 0.458 216 E N 0.997 121.211 120.200 0.023 0.000 2.047 216 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 216 E C 2.163 178.755 176.600 -0.013 0.000 0.987 216 E CA 0.662 57.059 56.400 -0.005 0.000 0.799 216 E CB 0.048 29.728 29.700 -0.033 0.000 0.752 216 E HN 0.219 nan 8.360 nan 0.000 0.449 217 L N 0.622 121.808 121.223 -0.061 0.000 2.046 217 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 217 L C 2.846 179.714 176.870 -0.004 0.000 1.077 217 L CA 1.197 55.970 54.840 -0.112 0.000 0.747 217 L CB -0.543 41.295 42.059 -0.369 0.000 0.896 217 L HN 0.227 nan 8.230 nan 0.000 0.432 218 Q N 0.617 120.466 119.800 0.081 0.000 2.096 218 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 218 Q C 2.184 178.264 176.000 0.134 0.000 0.982 218 Q CA 2.256 58.192 55.803 0.223 0.000 0.850 218 Q CB -0.252 28.640 28.738 0.256 0.000 0.901 218 Q HN 0.433 nan 8.270 nan 0.000 0.422 219 A N 0.048 122.919 122.820 0.086 0.000 1.898 219 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 219 A C 2.152 179.767 177.584 0.052 0.000 1.181 219 A CA 1.353 53.427 52.037 0.060 0.000 0.620 219 A CB -0.791 18.233 19.000 0.041 0.000 0.819 219 A HN 0.459 nan 8.150 nan 0.000 0.442 220 L N -0.622 120.627 121.223 0.044 0.000 2.079 220 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 220 L C 2.440 179.343 176.870 0.056 0.000 1.081 220 L CA 1.129 55.993 54.840 0.040 0.000 0.752 220 L CB -0.471 41.606 42.059 0.029 0.000 0.896 220 L HN 0.385 nan 8.230 nan 0.000 0.433 221 L N -0.895 120.376 121.223 0.080 0.000 2.291 221 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 221 L C 1.433 178.347 176.870 0.072 0.000 1.120 221 L CA 0.570 55.465 54.840 0.092 0.000 0.799 221 L CB -0.663 41.485 42.059 0.147 0.000 0.925 221 L HN 0.436 nan 8.230 nan 0.000 0.446 222 T N 0.000 114.595 114.554 0.068 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 222 T CA 0.000 62.131 62.100 0.052 0.000 1.349 222 T CB 0.000 68.901 68.868 0.056 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658