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 1vdd_1_C DATA FIRST_RESID 2 DATA SEQUENCE KYPPSLVSLI RELSRLPGIG PKSAQRLAFH LFEQPREDIE RLASALLEAK DATA SEQUENCE RDLHVCPICF NITDAEKCDV CADPSRDQRT ICVVEEPGDV IALERSGEYR DATA SEQUENCE GLYHVLHGVL SPMNGVGPDK LHIKPLLPRV GQGMEVILAT GTTVEGDATA DATA SEQUENCE LYLQRLLEPL GAAISRIAYG VPVGGSLEYT DEVTLGRALT GRQTVS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.363 176.600 -0.394 0.000 0.988 2 K CA 0.000 56.246 56.287 -0.067 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 3 Y N -0.862 119.434 120.300 -0.007 0.000 2.713 3 Y HA 0.196 4.746 4.550 -0.001 0.000 0.265 3 Y C -1.906 173.983 175.900 -0.018 0.000 1.177 3 Y CA -0.012 58.082 58.100 -0.009 0.000 1.144 3 Y CB -0.439 38.017 38.460 -0.005 0.000 1.360 3 Y HN 0.496 nan 8.280 nan 0.000 0.491 4 P HA 0.066 nan 4.420 nan 0.000 0.265 4 P C -2.226 175.081 177.300 0.012 0.000 1.222 4 P CA -0.685 62.448 63.100 0.055 0.000 0.767 4 P CB 1.164 32.880 31.700 0.028 0.000 0.801 5 P HA -0.215 nan 4.420 nan 0.000 0.218 5 P C 1.291 178.582 177.300 -0.015 0.000 1.150 5 P CA 1.427 64.525 63.100 -0.003 0.000 0.841 5 P CB -0.175 31.528 31.700 0.005 0.000 0.784 6 S N 0.148 115.839 115.700 -0.015 0.000 2.368 6 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 6 S C 2.041 176.614 174.600 -0.045 0.000 1.030 6 S CA 0.904 59.091 58.200 -0.021 0.000 0.999 6 S CB -1.194 61.998 63.200 -0.013 0.000 0.844 6 S HN 0.139 nan 8.310 nan 0.000 0.459 7 L N 1.543 122.723 121.223 -0.071 0.000 1.988 7 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 7 L C 2.316 179.130 176.870 -0.094 0.000 1.071 7 L CA 1.198 55.962 54.840 -0.126 0.000 0.744 7 L CB -0.470 41.481 42.059 -0.181 0.000 0.893 7 L HN 0.156 nan 8.230 nan 0.000 0.433 8 V N -0.719 119.152 119.914 -0.070 0.000 2.324 8 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 8 V C 2.738 178.807 176.094 -0.042 0.000 1.060 8 V CA 2.128 64.394 62.300 -0.057 0.000 1.042 8 V CB -0.724 31.068 31.823 -0.052 0.000 0.650 8 V HN 0.570 nan 8.190 nan 0.000 0.450 9 S N -0.942 114.737 115.700 -0.035 0.000 2.368 9 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 9 S C 1.995 176.581 174.600 -0.024 0.000 1.029 9 S CA 1.335 59.521 58.200 -0.024 0.000 0.988 9 S CB -0.256 62.934 63.200 -0.018 0.000 0.838 9 S HN 0.494 nan 8.310 nan 0.000 0.462 10 L N 1.070 122.274 121.223 -0.032 0.000 2.046 10 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 10 L C 2.145 179.000 176.870 -0.024 0.000 1.077 10 L CA 1.426 56.250 54.840 -0.027 0.000 0.747 10 L CB -0.572 41.464 42.059 -0.039 0.000 0.896 10 L HN 0.353 nan 8.230 nan 0.000 0.432 11 I N -0.053 120.496 120.570 -0.035 0.000 2.127 11 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 11 I C 2.681 178.790 176.117 -0.013 0.000 1.075 11 I CA 1.326 62.612 61.300 -0.022 0.000 1.334 11 I CB -1.421 36.563 38.000 -0.027 0.000 1.040 11 I HN 0.368 nan 8.210 nan 0.000 0.405 12 R N 0.732 121.222 120.500 -0.017 0.000 2.112 12 R HA -0.223 4.116 4.340 -0.001 0.000 0.242 12 R C 2.029 178.325 176.300 -0.007 0.000 1.137 12 R CA 1.777 57.869 56.100 -0.013 0.000 0.944 12 R CB -0.029 30.262 30.300 -0.015 0.000 0.857 12 R HN 0.318 nan 8.270 nan 0.000 0.435 13 E N 0.249 120.445 120.200 -0.007 0.000 2.347 13 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 13 E C 1.914 178.515 176.600 0.001 0.000 1.008 13 E CA 0.709 57.107 56.400 -0.003 0.000 0.852 13 E CB 0.065 29.763 29.700 -0.003 0.000 0.783 13 E HN 0.462 nan 8.360 nan 0.000 0.505 14 L N -0.040 121.184 121.223 0.002 0.000 2.298 14 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 14 L C 2.231 179.105 176.870 0.006 0.000 1.084 14 L CA 0.300 55.144 54.840 0.007 0.000 0.816 14 L CB -0.122 41.944 42.059 0.012 0.000 0.967 14 L HN -0.042 nan 8.230 nan 0.000 0.460 15 S N 0.158 115.861 115.700 0.004 0.000 2.387 15 S HA -0.204 4.265 4.470 -0.001 0.000 0.230 15 S C 1.979 176.580 174.600 0.003 0.000 1.035 15 S CA 1.278 59.480 58.200 0.004 0.000 1.014 15 S CB -0.249 62.951 63.200 0.000 0.000 0.836 15 S HN 0.371 nan 8.310 nan 0.000 0.466 16 R N 0.806 121.307 120.500 0.002 0.000 2.096 16 R HA -0.015 4.324 4.340 -0.001 0.000 0.229 16 R C 0.660 176.962 176.300 0.003 0.000 1.134 16 R CA 0.660 56.761 56.100 0.002 0.000 0.917 16 R CB -1.077 29.224 30.300 0.001 0.000 0.832 16 R HN 0.320 nan 8.270 nan 0.000 0.430 17 L N 3.507 124.732 121.223 0.004 0.000 2.685 17 L HA -0.082 4.257 4.340 -0.001 0.000 0.305 17 L C -1.806 175.067 176.870 0.004 0.000 1.258 17 L CA -0.792 54.050 54.840 0.005 0.000 0.876 17 L CB -0.463 41.599 42.059 0.006 0.000 1.124 17 L HN 0.149 nan 8.230 nan 0.000 0.507 18 P HA 0.085 nan 4.420 nan 0.000 0.274 18 P C 0.636 177.937 177.300 0.002 0.000 1.237 18 P CA 0.320 63.421 63.100 0.003 0.000 0.793 18 P CB 1.139 32.841 31.700 0.003 0.000 0.977 19 G N 0.703 109.503 108.800 0.001 0.000 2.155 19 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 19 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 19 G C -0.028 174.872 174.900 0.001 0.000 0.983 19 G CA 0.126 45.226 45.100 -0.000 0.000 0.676 19 G HN 0.547 nan 8.290 nan 0.000 0.528 20 I N -0.148 120.424 120.570 0.002 0.000 2.610 20 I HA 0.586 4.755 4.170 -0.001 0.000 0.289 20 I C 0.633 176.753 176.117 0.005 0.000 1.163 20 I CA -0.398 60.905 61.300 0.005 0.000 1.044 20 I CB 1.980 39.983 38.000 0.006 0.000 1.251 20 I HN 0.183 nan 8.210 nan 0.000 0.424 21 G N 5.049 113.853 108.800 0.007 0.000 3.075 21 G HA2 0.552 4.511 3.960 -0.001 0.000 0.253 21 G HA3 0.552 4.511 3.960 -0.001 0.000 0.253 21 G C -2.432 172.474 174.900 0.010 0.000 1.353 21 G CA -1.162 43.942 45.100 0.006 0.000 1.051 21 G HN 0.291 nan 8.290 nan 0.000 0.553 22 P HA -0.134 nan 4.420 nan 0.000 0.213 22 P C 1.946 179.260 177.300 0.023 0.000 1.176 22 P CA 1.435 64.542 63.100 0.012 0.000 0.919 22 P CB 0.226 31.930 31.700 0.006 0.000 0.791 23 K N -0.466 119.947 120.400 0.021 0.000 2.063 23 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 23 K C 2.281 178.905 176.600 0.040 0.000 1.048 23 K CA 1.460 57.765 56.287 0.030 0.000 0.928 23 K CB -1.034 31.477 32.500 0.017 0.000 0.713 23 K HN 0.088 nan 8.250 nan 0.000 0.442 24 S N 0.675 116.392 115.700 0.029 0.000 2.368 24 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 24 S C 2.039 176.666 174.600 0.046 0.000 1.029 24 S CA 1.121 59.340 58.200 0.031 0.000 0.988 24 S CB -0.173 63.037 63.200 0.016 0.000 0.838 24 S HN 0.443 nan 8.310 nan 0.000 0.462 25 A N 1.516 124.359 122.820 0.039 0.000 1.873 25 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 25 A C 2.118 179.741 177.584 0.065 0.000 1.193 25 A CA 2.077 54.138 52.037 0.040 0.000 0.629 25 A CB -0.922 18.092 19.000 0.023 0.000 0.826 25 A HN 0.597 nan 8.150 nan 0.000 0.447 26 Q N -0.555 119.299 119.800 0.090 0.000 2.002 26 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 26 Q C 2.401 178.575 176.000 0.291 0.000 0.988 26 Q CA 1.940 57.848 55.803 0.175 0.000 0.843 26 Q CB -0.307 28.552 28.738 0.202 0.000 0.908 26 Q HN 0.671 nan 8.270 nan 0.000 0.420 27 R N 0.207 120.832 120.500 0.208 0.000 2.113 27 R HA -0.209 4.131 4.340 -0.001 0.000 0.244 27 R C 2.395 178.828 176.300 0.222 0.000 1.142 27 R CA 1.879 58.097 56.100 0.196 0.000 0.953 27 R CB -0.529 29.827 30.300 0.093 0.000 0.860 27 R HN 0.399 nan 8.270 nan 0.000 0.438 28 L N 0.342 121.654 121.223 0.149 0.000 1.989 28 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 28 L C 2.874 179.856 176.870 0.186 0.000 1.071 28 L CA 1.565 56.491 54.840 0.144 0.000 0.749 28 L CB -0.780 41.327 42.059 0.081 0.000 0.890 28 L HN 0.360 nan 8.230 nan 0.000 0.431 29 A N 0.139 123.024 122.820 0.108 0.000 1.884 29 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 29 A C 2.077 179.679 177.584 0.029 0.000 1.197 29 A CA 2.011 54.051 52.037 0.005 0.000 0.637 29 A CB -1.154 17.756 19.000 -0.149 0.000 0.827 29 A HN 0.347 nan 8.150 nan 0.000 0.450 30 F N -1.069 118.944 119.950 0.104 0.000 2.269 30 F HA -0.155 4.371 4.527 -0.001 0.000 0.301 30 F C 2.255 178.179 175.800 0.208 0.000 1.082 30 F CA 1.717 59.789 58.000 0.120 0.000 1.360 30 F CB -0.426 38.607 39.000 0.055 0.000 1.041 30 F HN 0.566 nan 8.300 nan 0.000 0.512 31 H N 0.063 119.292 119.070 0.266 0.000 2.363 31 H HA -0.064 4.492 4.556 -0.001 0.000 0.301 31 H C 1.974 177.390 175.328 0.147 0.000 1.074 31 H CA 1.674 57.831 56.048 0.181 0.000 1.354 31 H CB -0.286 29.547 29.762 0.119 0.000 1.397 31 H HN 0.199 nan 8.280 nan 0.000 0.516 32 L N -0.568 120.715 121.223 0.101 0.000 2.131 32 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 32 L C 2.116 178.991 176.870 0.008 0.000 1.092 32 L CA 1.014 55.859 54.840 0.008 0.000 0.759 32 L CB -0.529 41.575 42.059 0.075 0.000 0.903 32 L HN 0.297 nan 8.230 nan 0.000 0.435 33 F N 1.864 121.780 119.950 -0.057 0.000 2.202 33 F HA -0.254 4.273 4.527 -0.001 0.000 0.301 33 F C 2.308 178.082 175.800 -0.043 0.000 1.082 33 F CA 1.863 59.837 58.000 -0.044 0.000 1.313 33 F CB -0.136 38.858 39.000 -0.011 0.000 1.024 33 F HN 0.280 nan 8.300 nan 0.000 0.495 34 E N -0.352 119.748 120.200 -0.167 0.000 2.465 34 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 34 E C 0.086 176.536 176.600 -0.249 0.000 1.053 34 E CA -0.309 55.923 56.400 -0.279 0.000 0.869 34 E CB -0.190 29.465 29.700 -0.075 0.000 0.977 34 E HN 0.338 nan 8.360 nan 0.000 0.483 35 Q N 2.393 122.048 119.800 -0.242 0.000 2.260 35 Q HA 0.314 4.653 4.340 -0.001 0.000 0.242 35 Q C -2.101 173.808 176.000 -0.151 0.000 0.932 35 Q CA -2.389 53.301 55.803 -0.189 0.000 0.891 35 Q CB 0.886 29.522 28.738 -0.169 0.000 1.222 35 Q HN 0.166 nan 8.270 nan 0.000 0.453 36 P HA 0.130 nan 4.420 nan 0.000 0.275 36 P C 0.483 177.740 177.300 -0.072 0.000 1.228 36 P CA -0.244 62.801 63.100 -0.092 0.000 0.786 36 P CB 1.097 32.757 31.700 -0.067 0.000 0.927 37 R N 1.724 122.183 120.500 -0.067 0.000 2.159 37 R HA -0.274 4.065 4.340 -0.001 0.000 0.252 37 R C 1.456 177.736 176.300 -0.033 0.000 1.144 37 R CA 2.338 58.410 56.100 -0.048 0.000 0.961 37 R CB -0.323 29.953 30.300 -0.040 0.000 0.877 37 R HN 0.431 nan 8.270 nan 0.000 0.444 38 E N 0.731 120.913 120.200 -0.030 0.000 2.065 38 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 38 E C 1.667 178.257 176.600 -0.017 0.000 1.016 38 E CA 2.041 58.429 56.400 -0.021 0.000 0.818 38 E CB -0.482 29.206 29.700 -0.019 0.000 0.749 38 E HN 0.486 nan 8.360 nan 0.000 0.453 39 D N -0.252 120.136 120.400 -0.021 0.000 2.116 39 D HA -0.162 4.477 4.640 -0.001 0.000 0.193 39 D C 1.743 178.039 176.300 -0.006 0.000 0.998 39 D CA 1.036 55.029 54.000 -0.012 0.000 0.836 39 D CB -0.112 40.676 40.800 -0.020 0.000 0.951 39 D HN 0.105 nan 8.370 nan 0.000 0.449 40 I N 0.876 121.438 120.570 -0.014 0.000 2.179 40 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 40 I C 2.148 178.263 176.117 -0.003 0.000 1.088 40 I CA 1.235 62.531 61.300 -0.007 0.000 1.357 40 I CB -1.210 36.782 38.000 -0.013 0.000 1.051 40 I HN 0.138 nan 8.210 nan 0.000 0.409 41 E N 0.464 120.659 120.200 -0.007 0.000 2.085 41 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 41 E C 2.363 178.962 176.600 -0.002 0.000 0.994 41 E CA 1.192 57.589 56.400 -0.005 0.000 0.801 41 E CB -0.166 29.529 29.700 -0.008 0.000 0.743 41 E HN 0.322 nan 8.360 nan 0.000 0.453 42 R N 0.485 120.984 120.500 -0.001 0.000 2.148 42 R HA -0.047 4.292 4.340 -0.001 0.000 0.227 42 R C 2.296 178.598 176.300 0.005 0.000 1.103 42 R CA 0.597 56.697 56.100 0.001 0.000 0.983 42 R CB -0.035 30.266 30.300 0.001 0.000 0.874 42 R HN 0.204 nan 8.270 nan 0.000 0.451 43 L N -0.416 120.811 121.223 0.008 0.000 2.131 43 L HA 0.006 4.345 4.340 -0.001 0.000 0.206 43 L C 2.126 179.001 176.870 0.009 0.000 1.087 43 L CA 1.333 56.180 54.840 0.012 0.000 0.767 43 L CB -0.409 41.662 42.059 0.019 0.000 0.917 43 L HN 0.292 nan 8.230 nan 0.000 0.441 44 A N -0.063 122.761 122.820 0.006 0.000 1.898 44 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 44 A C 2.467 180.053 177.584 0.003 0.000 1.181 44 A CA 1.895 53.935 52.037 0.005 0.000 0.620 44 A CB -0.669 18.333 19.000 0.003 0.000 0.819 44 A HN 0.623 nan 8.150 nan 0.000 0.442 45 S N 0.316 116.017 115.700 0.002 0.000 2.355 45 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 45 S C 2.158 176.759 174.600 0.002 0.000 1.031 45 S CA 1.301 59.502 58.200 0.002 0.000 0.993 45 S CB -0.847 62.354 63.200 0.001 0.000 0.859 45 S HN 0.941 nan 8.310 nan 0.000 0.453 46 A N 1.977 124.798 122.820 0.002 0.000 1.940 46 A HA 0.045 4.365 4.320 -0.001 0.000 0.219 46 A C 2.299 179.884 177.584 0.002 0.000 1.176 46 A CA 1.555 53.593 52.037 0.002 0.000 0.631 46 A CB -0.903 18.099 19.000 0.003 0.000 0.814 46 A HN 0.550 nan 8.150 nan 0.000 0.446 47 L N -0.889 120.336 121.223 0.003 0.000 1.988 47 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 47 L C 2.600 179.472 176.870 0.003 0.000 1.071 47 L CA 1.369 56.212 54.840 0.004 0.000 0.744 47 L CB -0.605 41.457 42.059 0.005 0.000 0.893 47 L HN 0.368 nan 8.230 nan 0.000 0.433 48 L N -0.338 120.887 121.223 0.003 0.000 2.042 48 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 48 L C 2.600 179.472 176.870 0.004 0.000 1.076 48 L CA 1.637 56.479 54.840 0.004 0.000 0.749 48 L CB -0.623 41.438 42.059 0.003 0.000 0.893 48 L HN 0.389 nan 8.230 nan 0.000 0.432 49 E N 0.457 120.658 120.200 0.002 0.000 2.208 49 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 49 E C 2.145 178.745 176.600 0.000 0.000 0.988 49 E CA 0.917 57.318 56.400 0.002 0.000 0.828 49 E CB 0.097 29.797 29.700 0.000 0.000 0.763 49 E HN 0.462 nan 8.360 nan 0.000 0.478 50 A N 1.352 124.171 122.820 -0.001 0.000 1.898 50 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 50 A C 2.175 179.758 177.584 -0.001 0.000 1.183 50 A CA 0.986 53.020 52.037 -0.005 0.000 0.622 50 A CB -0.279 18.718 19.000 -0.005 0.000 0.824 50 A HN 0.011 nan 8.150 nan 0.000 0.444 51 K N 0.157 120.559 120.400 0.004 0.000 2.002 51 K HA -0.114 4.206 4.320 -0.001 0.000 0.209 51 K C 2.185 178.795 176.600 0.015 0.000 1.048 51 K CA 1.406 57.698 56.287 0.008 0.000 0.930 51 K CB -0.463 32.042 32.500 0.008 0.000 0.714 51 K HN 0.422 nan 8.250 nan 0.000 0.438 52 R N 0.588 121.097 120.500 0.014 0.000 2.127 52 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 52 R C 0.702 177.023 176.300 0.035 0.000 1.134 52 R CA 1.852 57.964 56.100 0.020 0.000 0.975 52 R CB 0.044 30.352 30.300 0.014 0.000 0.865 52 R HN 0.153 nan 8.270 nan 0.000 0.447 53 D N -0.524 119.891 120.400 0.026 0.000 2.431 53 D HA 0.073 4.712 4.640 -0.001 0.000 0.235 53 D C 0.108 176.410 176.300 0.002 0.000 0.980 53 D CA 0.110 54.128 54.000 0.030 0.000 0.912 53 D CB 0.129 40.930 40.800 0.002 0.000 1.056 53 D HN -0.025 nan 8.370 nan 0.000 0.494 54 L N 1.952 123.156 121.223 -0.032 0.000 2.426 54 L HA 0.271 4.610 4.340 -0.001 0.000 0.271 54 L C 0.216 177.059 176.870 -0.045 0.000 1.169 54 L CA 0.414 55.192 54.840 -0.104 0.000 0.836 54 L CB -0.094 41.925 42.059 -0.065 0.000 1.112 54 L HN 0.319 nan 8.230 nan 0.000 0.465 55 H N -0.260 118.787 119.070 -0.038 0.000 2.981 55 H HA 0.532 5.087 4.556 -0.001 0.000 0.327 55 H C -1.024 174.253 175.328 -0.085 0.000 1.342 55 H CA -1.034 54.978 56.048 -0.060 0.000 1.123 55 H CB 0.801 30.525 29.762 -0.064 0.000 1.851 55 H HN 0.201 nan 8.280 nan 0.000 0.531 56 V N 0.762 120.729 119.914 0.089 0.000 2.686 56 V HA 0.129 4.249 4.120 -0.001 0.000 0.295 56 V C 0.386 176.428 176.094 -0.087 0.000 1.055 56 V CA -0.345 61.913 62.300 -0.070 0.000 1.050 56 V CB 0.602 32.301 31.823 -0.207 0.000 0.984 56 V HN 1.044 nan 8.190 nan 0.000 0.482 57 C N 9.849 129.055 119.300 -0.157 0.000 2.627 57 C HA 0.327 4.786 4.460 -0.001 0.000 0.404 57 C C -0.190 174.585 174.990 -0.359 0.000 1.340 57 C CA -1.157 57.785 59.018 -0.127 0.000 1.758 57 C CB 0.317 28.033 27.740 -0.040 0.000 2.501 57 C HN 0.879 nan 8.230 nan 0.000 0.588 58 P HA -0.167 nan 4.420 nan 0.000 0.217 58 P C 1.481 178.717 177.300 -0.107 0.000 1.148 58 P CA 1.798 64.729 63.100 -0.282 0.000 0.828 58 P CB 0.018 31.648 31.700 -0.116 0.000 0.783 59 I N -1.214 119.359 120.570 0.004 0.000 2.400 59 I HA -0.061 4.108 4.170 -0.001 0.000 0.248 59 I C 2.398 178.681 176.117 0.276 0.000 1.109 59 I CA 1.102 62.483 61.300 0.135 0.000 1.425 59 I CB -1.351 36.710 38.000 0.101 0.000 1.094 59 I HN 0.080 nan 8.210 nan 0.000 0.425 60 C N -0.948 118.490 119.300 0.231 0.000 3.336 60 C HA 0.274 4.734 4.460 -0.001 0.000 0.291 60 C C 0.854 175.997 174.990 0.254 0.000 1.363 60 C CA -0.369 58.829 59.018 0.300 0.000 1.737 60 C CB -0.900 26.973 27.740 0.222 0.000 2.274 60 C HN 0.512 nan 8.230 nan 0.000 0.663 61 F N 0.965 120.923 119.950 0.013 0.000 3.034 61 F HA -0.179 4.348 4.527 -0.001 0.000 0.286 61 F C 0.378 176.246 175.800 0.114 0.000 0.804 61 F CA 0.954 58.980 58.000 0.044 0.000 1.161 61 F CB -2.093 36.917 39.000 0.017 0.000 1.317 61 F HN 0.363 nan 8.300 nan 0.000 0.453 62 N N 1.071 119.835 118.700 0.108 0.000 2.524 62 N HA 0.425 5.164 4.740 -0.001 0.000 0.283 62 N C 0.046 175.573 175.510 0.027 0.000 1.142 62 N CA -0.309 52.780 53.050 0.065 0.000 0.984 62 N CB 0.675 39.170 38.487 0.013 0.000 1.155 62 N HN 0.216 nan 8.380 nan 0.000 0.467 63 I N 2.073 122.658 120.570 0.026 0.000 2.618 63 I HA 0.072 4.241 4.170 -0.001 0.000 0.284 63 I C 0.528 176.579 176.117 -0.110 0.000 1.146 63 I CA 0.341 61.619 61.300 -0.036 0.000 1.425 63 I CB 0.079 38.078 38.000 -0.001 0.000 1.383 63 I HN 0.637 nan 8.210 nan 0.000 0.562 64 T N 0.554 114.967 114.554 -0.235 0.000 2.731 64 T HA 0.307 4.657 4.350 -0.001 0.000 0.300 64 T C -0.236 174.184 174.700 -0.467 0.000 1.283 64 T CA -0.724 61.215 62.100 -0.269 0.000 1.005 64 T CB 1.886 70.631 68.868 -0.205 0.000 1.420 64 T HN 0.596 nan 8.240 nan 0.000 0.503 65 D N -0.878 119.342 120.400 -0.301 0.000 2.474 65 D HA 0.420 5.059 4.640 -0.001 0.000 0.213 65 D C 0.679 176.941 176.300 -0.065 0.000 1.120 65 D CA -0.093 53.774 54.000 -0.221 0.000 0.836 65 D CB 0.063 40.807 40.800 -0.093 0.000 1.019 65 D HN 0.808 nan 8.370 nan 0.000 0.507 66 A N 0.642 123.433 122.820 -0.049 0.000 2.269 66 A HA 0.411 4.731 4.320 -0.001 0.000 0.327 66 A C 1.104 178.781 177.584 0.155 0.000 1.112 66 A CA -0.270 51.801 52.037 0.057 0.000 0.865 66 A CB 1.235 20.247 19.000 0.020 0.000 1.227 66 A HN 0.020 nan 8.150 nan 0.000 0.498 67 E N -0.260 120.006 120.200 0.109 0.000 2.160 67 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 67 E C -0.090 176.559 176.600 0.081 0.000 0.991 67 E CA 1.282 57.732 56.400 0.084 0.000 0.810 67 E CB 0.002 29.721 29.700 0.032 0.000 0.742 67 E HN 0.493 nan 8.360 nan 0.000 0.466 68 K N -0.136 120.300 120.400 0.061 0.000 2.426 68 K HA 0.262 4.581 4.320 -0.001 0.000 0.251 68 K C -0.665 175.953 176.600 0.031 0.000 0.941 68 K CA -0.716 55.598 56.287 0.044 0.000 0.808 68 K CB 1.984 34.504 32.500 0.033 0.000 1.265 68 K HN 0.215 nan 8.250 nan 0.000 0.432 69 C N -0.531 118.784 119.300 0.026 0.000 2.656 69 C HA 0.211 4.671 4.460 -0.001 0.000 0.391 69 C C 1.656 176.664 174.990 0.029 0.000 1.300 69 C CA -0.309 58.718 59.018 0.015 0.000 2.302 69 C CB 0.426 28.181 27.740 0.024 0.000 2.655 69 C HN 1.007 nan 8.230 nan 0.000 0.656 70 D N 0.212 120.626 120.400 0.023 0.000 2.133 70 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 70 D C 1.886 178.218 176.300 0.054 0.000 0.997 70 D CA 1.728 55.747 54.000 0.031 0.000 0.840 70 D CB 0.106 40.921 40.800 0.025 0.000 0.947 70 D HN 0.492 nan 8.370 nan 0.000 0.452 71 V N -0.361 119.604 119.914 0.086 0.000 2.343 71 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 71 V C 2.589 178.737 176.094 0.090 0.000 1.051 71 V CA 1.401 63.774 62.300 0.122 0.000 1.036 71 V CB -0.424 31.544 31.823 0.241 0.000 0.654 71 V HN 0.463 nan 8.190 nan 0.000 0.451 72 C N 0.282 119.632 119.300 0.084 0.000 2.450 72 C HA 0.092 4.551 4.460 -0.001 0.000 0.279 72 C C 2.857 177.873 174.990 0.044 0.000 1.335 72 C CA 0.592 59.651 59.018 0.067 0.000 1.749 72 C CB -1.159 26.623 27.740 0.070 0.000 1.963 72 C HN 0.602 nan 8.230 nan 0.000 0.501 73 A N -0.331 122.511 122.820 0.038 0.000 2.238 73 A HA 0.038 4.357 4.320 -0.001 0.000 0.208 73 A C 0.575 178.172 177.584 0.020 0.000 1.177 73 A CA 0.554 52.607 52.037 0.026 0.000 0.804 73 A CB -0.287 18.726 19.000 0.023 0.000 0.823 73 A HN 0.539 nan 8.150 nan 0.000 0.482 74 D N 0.582 120.995 120.400 0.023 0.000 2.316 74 D HA 0.205 4.844 4.640 -0.001 0.000 0.245 74 D C -1.613 174.690 176.300 0.004 0.000 1.171 74 D CA -1.956 52.052 54.000 0.014 0.000 0.856 74 D CB 1.401 42.212 40.800 0.018 0.000 1.090 74 D HN 0.121 nan 8.370 nan 0.000 0.476 75 P HA -0.041 nan 4.420 nan 0.000 0.241 75 P C 0.741 178.032 177.300 -0.015 0.000 1.191 75 P CA 0.298 63.395 63.100 -0.006 0.000 0.771 75 P CB 0.264 31.962 31.700 -0.003 0.000 0.929 76 S N -1.930 113.760 115.700 -0.017 0.000 2.575 76 S HA 0.134 4.603 4.470 -0.001 0.000 0.215 76 S C 1.141 175.715 174.600 -0.044 0.000 0.966 76 S CA -0.471 57.714 58.200 -0.026 0.000 0.911 76 S CB -0.293 62.895 63.200 -0.021 0.000 0.780 76 S HN -0.083 nan 8.310 nan 0.000 0.514 77 R N 2.121 122.594 120.500 -0.045 0.000 2.615 77 R HA 0.250 4.589 4.340 -0.001 0.000 0.270 77 R C -0.719 175.526 176.300 -0.091 0.000 1.081 77 R CA -0.213 55.840 56.100 -0.077 0.000 1.154 77 R CB 0.068 30.335 30.300 -0.055 0.000 1.063 77 R HN 0.299 nan 8.270 nan 0.000 0.519 78 D N 1.175 121.487 120.400 -0.146 0.000 2.393 78 D HA 0.026 4.666 4.640 -0.001 0.000 0.232 78 D C 0.507 176.747 176.300 -0.100 0.000 1.192 78 D CA -0.078 53.842 54.000 -0.133 0.000 0.882 78 D CB 0.813 41.499 40.800 -0.190 0.000 1.038 78 D HN 0.149 nan 8.370 nan 0.000 0.499 79 Q N 2.041 121.806 119.800 -0.059 0.000 2.364 79 Q HA -0.101 4.238 4.340 -0.001 0.000 0.209 79 Q C 1.404 177.388 176.000 -0.027 0.000 0.977 79 Q CA 0.924 56.708 55.803 -0.032 0.000 0.885 79 Q CB -0.046 28.680 28.738 -0.019 0.000 0.941 79 Q HN 0.609 nan 8.270 nan 0.000 0.464 80 R N -0.601 119.876 120.500 -0.037 0.000 2.356 80 R HA 0.118 4.457 4.340 -0.001 0.000 0.234 80 R C -0.413 175.876 176.300 -0.018 0.000 0.929 80 R CA 0.511 56.596 56.100 -0.025 0.000 1.084 80 R CB 0.030 30.314 30.300 -0.026 0.000 1.105 80 R HN 0.030 nan 8.270 nan 0.000 0.515 81 T N -1.198 113.344 114.554 -0.019 0.000 2.971 81 T HA 0.560 4.910 4.350 -0.001 0.000 0.304 81 T C -0.443 174.291 174.700 0.057 0.000 1.038 81 T CA -0.798 61.312 62.100 0.017 0.000 1.007 81 T CB 1.793 70.675 68.868 0.023 0.000 1.055 81 T HN 0.096 nan 8.240 nan 0.000 0.451 82 I N 2.166 122.777 120.570 0.068 0.000 2.436 82 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 82 I C -0.128 176.029 176.117 0.067 0.000 1.010 82 I CA -0.986 60.362 61.300 0.081 0.000 1.098 82 I CB 1.858 39.894 38.000 0.061 0.000 1.266 82 I HN 0.842 nan 8.210 nan 0.000 0.434 83 C N 8.207 127.528 119.300 0.035 0.000 2.176 83 C HA 0.481 4.940 4.460 -0.001 0.000 0.329 83 C C 0.349 175.389 174.990 0.083 0.000 1.113 83 C CA -0.388 58.599 59.018 -0.052 0.000 1.562 83 C CB -0.642 26.855 27.740 -0.405 0.000 2.040 83 C HN 0.546 nan 8.230 nan 0.000 0.460 84 V N 6.961 126.927 119.914 0.086 0.000 2.521 84 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 84 V C 0.526 176.674 176.094 0.091 0.000 1.034 84 V CA 0.393 62.778 62.300 0.143 0.000 1.045 84 V CB 0.972 32.863 31.823 0.114 0.000 0.974 84 V HN 0.720 nan 8.190 nan 0.000 0.480 85 V N 4.024 123.989 119.914 0.086 0.000 3.074 85 V HA 0.401 4.521 4.120 -0.001 0.000 0.314 85 V C 0.753 176.832 176.094 -0.024 0.000 1.117 85 V CA -0.308 61.999 62.300 0.012 0.000 1.014 85 V CB 2.476 34.286 31.823 -0.020 0.000 1.057 85 V HN 0.963 nan 8.190 nan 0.000 0.438 86 E N 1.042 121.213 120.200 -0.048 0.000 2.086 86 E HA 0.087 4.437 4.350 -0.001 0.000 0.190 86 E C -0.268 176.253 176.600 -0.132 0.000 0.975 86 E CA 0.546 56.909 56.400 -0.061 0.000 0.813 86 E CB 0.304 29.980 29.700 -0.040 0.000 0.768 86 E HN 0.535 nan 8.360 nan 0.000 0.457 87 E N -0.666 119.444 120.200 -0.150 0.000 2.369 87 E HA 0.139 4.488 4.350 -0.001 0.000 0.270 87 E C -2.053 174.415 176.600 -0.219 0.000 0.909 87 E CA -2.086 54.190 56.400 -0.206 0.000 0.775 87 E CB 1.545 31.171 29.700 -0.123 0.000 1.270 87 E HN -0.156 nan 8.360 nan 0.000 0.445 88 P HA -0.127 nan 4.420 nan 0.000 0.220 88 P C 1.100 178.312 177.300 -0.147 0.000 1.148 88 P CA 1.137 64.133 63.100 -0.174 0.000 0.803 88 P CB 0.231 31.884 31.700 -0.079 0.000 0.782 89 G N 0.410 109.140 108.800 -0.116 0.000 2.509 89 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 89 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 89 G C 0.976 175.808 174.900 -0.114 0.000 1.124 89 G CA 0.456 45.498 45.100 -0.096 0.000 0.776 89 G HN 0.212 nan 8.290 nan 0.000 0.547 90 D N 0.261 120.577 120.400 -0.140 0.000 2.249 90 D HA -0.017 4.622 4.640 -0.001 0.000 0.205 90 D C 2.600 178.768 176.300 -0.219 0.000 0.962 90 D CA 0.182 54.098 54.000 -0.141 0.000 0.860 90 D CB -0.085 40.645 40.800 -0.117 0.000 0.955 90 D HN 0.229 nan 8.370 nan 0.000 0.505 91 V N 1.711 121.418 119.914 -0.345 0.000 2.427 91 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 91 V C 2.436 178.294 176.094 -0.393 0.000 1.051 91 V CA 0.891 62.783 62.300 -0.679 0.000 1.048 91 V CB -0.200 31.195 31.823 -0.715 0.000 0.666 91 V HN 0.167 nan 8.190 nan 0.000 0.456 92 I N 0.847 121.284 120.570 -0.222 0.000 2.179 92 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 92 I C 2.714 178.784 176.117 -0.078 0.000 1.088 92 I CA 2.014 63.242 61.300 -0.120 0.000 1.357 92 I CB -1.550 36.398 38.000 -0.086 0.000 1.051 92 I HN 0.325 nan 8.210 nan 0.000 0.409 93 A N 0.819 123.589 122.820 -0.083 0.000 1.930 93 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 93 A C 2.339 179.912 177.584 -0.019 0.000 1.175 93 A CA 1.174 53.183 52.037 -0.047 0.000 0.627 93 A CB -0.735 18.234 19.000 -0.052 0.000 0.815 93 A HN 0.416 nan 8.150 nan 0.000 0.443 94 L N -0.854 120.357 121.223 -0.020 0.000 2.395 94 L HA -0.027 4.313 4.340 -0.001 0.000 0.218 94 L C 2.326 179.285 176.870 0.149 0.000 1.130 94 L CA 0.506 55.386 54.840 0.066 0.000 0.826 94 L CB -0.226 41.910 42.059 0.129 0.000 0.941 94 L HN 0.300 nan 8.230 nan 0.000 0.451 95 E N 0.343 120.605 120.200 0.103 0.000 2.122 95 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 95 E C 2.165 178.813 176.600 0.080 0.000 0.977 95 E CA 0.545 57.026 56.400 0.136 0.000 0.820 95 E CB 0.073 29.823 29.700 0.082 0.000 0.770 95 E HN 0.389 nan 8.360 nan 0.000 0.462 96 R N 0.500 121.024 120.500 0.039 0.000 2.241 96 R HA -0.007 4.333 4.340 -0.001 0.000 0.224 96 R C 2.137 178.460 176.300 0.038 0.000 1.101 96 R CA 0.818 56.934 56.100 0.028 0.000 0.995 96 R CB -0.063 30.242 30.300 0.010 0.000 0.870 96 R HN -0.016 nan 8.270 nan 0.000 0.463 97 S N -0.396 115.336 115.700 0.054 0.000 2.461 97 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 97 S C 1.531 176.172 174.600 0.068 0.000 1.005 97 S CA 0.760 58.994 58.200 0.057 0.000 0.942 97 S CB 0.200 63.439 63.200 0.066 0.000 0.776 97 S HN 0.632 nan 8.310 nan 0.000 0.514 98 G N 1.597 110.448 108.800 0.085 0.000 2.256 98 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.279 98 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.279 98 G C 0.513 175.458 174.900 0.076 0.000 0.998 98 G CA 0.980 46.126 45.100 0.077 0.000 0.720 98 G HN 0.604 nan 8.290 nan 0.000 0.521 99 E N -1.735 118.526 120.200 0.101 0.000 2.474 99 E HA 0.229 4.578 4.350 -0.001 0.000 0.195 99 E C 0.015 176.704 176.600 0.148 0.000 1.039 99 E CA -0.266 56.191 56.400 0.095 0.000 0.881 99 E CB 0.404 30.154 29.700 0.083 0.000 0.970 99 E HN 0.581 nan 8.360 nan 0.000 0.486 100 Y N 0.941 121.250 120.300 0.015 0.000 2.361 100 Y HA 0.225 4.775 4.550 -0.001 0.000 0.337 100 Y C 0.317 176.198 175.900 -0.031 0.000 0.965 100 Y CA -1.065 57.024 58.100 -0.018 0.000 1.091 100 Y CB 0.876 39.323 38.460 -0.022 0.000 1.182 100 Y HN -0.197 nan 8.280 nan 0.000 0.450 101 R N 2.804 122.952 120.500 -0.586 0.000 2.565 101 R HA 0.455 4.794 4.340 -0.001 0.000 0.347 101 R C 0.435 176.367 176.300 -0.613 0.000 1.010 101 R CA 0.064 55.912 56.100 -0.420 0.000 1.126 101 R CB 0.344 30.508 30.300 -0.226 0.000 1.331 101 R HN 0.741 nan 8.270 nan 0.000 0.552 102 G N 1.301 109.285 108.800 -1.359 0.000 2.546 102 G HA2 0.388 4.347 3.960 -0.001 0.000 0.239 102 G HA3 0.388 4.347 3.960 -0.001 0.000 0.239 102 G C -0.371 174.299 174.900 -0.383 0.000 1.476 102 G CA -0.757 43.824 45.100 -0.865 0.000 1.064 102 G HN 0.045 nan 8.290 nan 0.000 0.561 103 L N -1.207 119.946 121.223 -0.116 0.000 2.322 103 L HA 0.523 4.863 4.340 -0.001 0.000 0.269 103 L C -0.638 176.208 176.870 -0.040 0.000 1.012 103 L CA -0.829 53.999 54.840 -0.020 0.000 0.815 103 L CB 1.847 43.934 42.059 0.045 0.000 1.295 103 L HN 0.495 nan 8.230 nan 0.000 0.438 104 Y N -1.133 119.289 120.300 0.204 0.000 2.943 104 Y HA 0.536 5.086 4.550 -0.001 0.000 0.335 104 Y C -0.403 175.612 175.900 0.191 0.000 1.266 104 Y CA -0.556 57.632 58.100 0.148 0.000 1.123 104 Y CB 0.903 39.411 38.460 0.081 0.000 1.406 104 Y HN 0.528 nan 8.280 nan 0.000 0.707 105 H N -1.158 118.075 119.070 0.272 0.000 3.249 105 H HA 0.370 4.925 4.556 -0.001 0.000 0.327 105 H C -2.397 173.006 175.328 0.125 0.000 1.498 105 H CA -0.581 55.573 56.048 0.177 0.000 1.637 105 H CB -0.031 29.803 29.762 0.119 0.000 2.475 105 H HN 0.343 nan 8.280 nan 0.000 0.370 106 V N 6.748 126.409 119.914 -0.421 0.000 2.383 106 V HA 0.308 4.427 4.120 -0.001 0.000 0.275 106 V C 0.414 176.340 176.094 -0.280 0.000 1.036 106 V CA -0.578 61.552 62.300 -0.283 0.000 0.889 106 V CB 0.985 32.664 31.823 -0.239 0.000 0.985 106 V HN 0.568 nan 8.190 nan 0.000 0.459 107 L N 4.552 125.708 121.223 -0.113 0.000 2.326 107 L HA 0.407 4.746 4.340 -0.001 0.000 0.278 107 L C 0.137 176.978 176.870 -0.049 0.000 1.092 107 L CA -0.464 54.388 54.840 0.019 0.000 0.810 107 L CB 0.364 42.466 42.059 0.072 0.000 1.153 107 L HN 0.604 nan 8.230 nan 0.000 0.439 108 H N 2.190 121.279 119.070 0.031 0.000 2.553 108 H HA 0.531 5.086 4.556 -0.001 0.000 0.222 108 H C 0.447 175.789 175.328 0.024 0.000 1.779 108 H CA 0.513 56.582 56.048 0.035 0.000 1.241 108 H CB 0.202 30.004 29.762 0.066 0.000 1.647 108 H HN 0.775 nan 8.280 nan 0.000 0.523 109 G N -0.969 107.849 108.800 0.030 0.000 2.351 109 G HA2 0.318 4.277 3.960 -0.001 0.000 0.279 109 G HA3 0.318 4.277 3.960 -0.001 0.000 0.279 109 G C -1.891 173.015 174.900 0.011 0.000 1.297 109 G CA -0.350 44.765 45.100 0.025 0.000 0.886 109 G HN 0.219 nan 8.290 nan 0.000 0.493 110 V N 0.181 120.099 119.914 0.006 0.000 3.077 110 V HA 0.450 4.569 4.120 -0.001 0.000 0.299 110 V C 0.108 176.195 176.094 -0.012 0.000 1.276 110 V CA -0.823 61.479 62.300 0.003 0.000 0.993 110 V CB 1.863 33.687 31.823 0.003 0.000 1.076 110 V HN 0.856 nan 8.190 nan 0.000 0.434 111 L N 2.307 123.516 121.223 -0.024 0.000 2.540 111 L HA 0.296 4.635 4.340 -0.001 0.000 0.276 111 L C 0.506 177.357 176.870 -0.031 0.000 1.212 111 L CA 0.732 55.541 54.840 -0.052 0.000 0.893 111 L CB 0.793 42.809 42.059 -0.072 0.000 1.138 111 L HN 0.739 nan 8.230 nan 0.000 0.491 112 S N 4.641 120.319 115.700 -0.035 0.000 2.383 112 S HA 0.326 4.795 4.470 -0.001 0.000 0.196 112 S C -1.410 173.174 174.600 -0.026 0.000 1.364 112 S CA -1.164 57.022 58.200 -0.022 0.000 1.212 112 S CB 0.929 64.120 63.200 -0.016 0.000 1.171 112 S HN 0.423 nan 8.310 nan 0.000 0.456 113 P HA -0.172 nan 4.420 nan 0.000 0.214 113 P C 1.583 178.872 177.300 -0.018 0.000 1.163 113 P CA 1.334 64.419 63.100 -0.025 0.000 0.883 113 P CB -0.003 31.685 31.700 -0.020 0.000 0.788 114 M N -0.745 118.848 119.600 -0.012 0.000 2.195 114 M HA -0.139 4.341 4.480 -0.001 0.000 0.260 114 M C 1.311 177.606 176.300 -0.010 0.000 1.066 114 M CA 1.577 56.872 55.300 -0.009 0.000 1.089 114 M CB -0.724 31.872 32.600 -0.006 0.000 1.377 114 M HN -0.050 nan 8.290 nan 0.000 0.411 115 N N -0.115 118.578 118.700 -0.011 0.000 2.295 115 N HA 0.134 4.873 4.740 -0.001 0.000 0.221 115 N C 0.822 176.324 175.510 -0.014 0.000 1.129 115 N CA 0.708 53.752 53.050 -0.011 0.000 0.836 115 N CB 0.594 39.076 38.487 -0.009 0.000 1.040 115 N HN 0.529 nan 8.380 nan 0.000 0.494 116 G N 0.245 109.035 108.800 -0.017 0.000 2.166 116 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 116 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 116 G C 0.062 174.945 174.900 -0.028 0.000 0.986 116 G CA 0.162 45.249 45.100 -0.020 0.000 0.683 116 G HN 0.222 nan 8.290 nan 0.000 0.527 117 V N 1.078 120.973 119.914 -0.031 0.000 2.334 117 V HA 0.686 4.805 4.120 -0.001 0.000 0.267 117 V C 1.138 177.194 176.094 -0.065 0.000 1.040 117 V CA 0.194 62.469 62.300 -0.042 0.000 0.866 117 V CB 0.866 32.669 31.823 -0.034 0.000 1.019 117 V HN 0.624 nan 8.190 nan 0.000 0.468 118 G N 5.473 114.225 108.800 -0.080 0.000 2.795 118 G HA2 0.521 4.481 3.960 -0.001 0.000 0.267 118 G HA3 0.521 4.481 3.960 -0.001 0.000 0.267 118 G C -1.587 173.207 174.900 -0.176 0.000 1.362 118 G CA -0.877 44.148 45.100 -0.124 0.000 1.048 118 G HN 0.469 nan 8.290 nan 0.000 0.547 119 P HA -0.017 nan 4.420 nan 0.000 0.223 119 P C 0.396 177.621 177.300 -0.124 0.000 1.151 119 P CA 1.099 64.004 63.100 -0.325 0.000 0.787 119 P CB 0.173 31.502 31.700 -0.619 0.000 0.788 120 D N 1.458 121.806 120.400 -0.087 0.000 2.133 120 D HA -0.201 4.439 4.640 -0.001 0.000 0.192 120 D C 1.402 177.675 176.300 -0.045 0.000 1.001 120 D CA 1.582 55.555 54.000 -0.045 0.000 0.844 120 D CB -0.655 40.121 40.800 -0.040 0.000 0.944 120 D HN 0.193 nan 8.370 nan 0.000 0.447 121 K N -0.244 120.124 120.400 -0.053 0.000 2.487 121 K HA 0.215 4.535 4.320 -0.001 0.000 0.192 121 K C 0.233 176.815 176.600 -0.030 0.000 1.027 121 K CA 0.033 56.293 56.287 -0.046 0.000 1.054 121 K CB 0.147 32.624 32.500 -0.038 0.000 0.824 121 K HN 0.195 nan 8.250 nan 0.000 0.510 122 L N 0.158 121.369 121.223 -0.021 0.000 2.379 122 L HA 0.237 4.577 4.340 -0.001 0.000 0.269 122 L C -0.114 176.816 176.870 0.100 0.000 1.084 122 L CA -0.487 54.373 54.840 0.033 0.000 0.802 122 L CB 1.028 43.097 42.059 0.017 0.000 1.175 122 L HN 0.256 nan 8.230 nan 0.000 0.448 123 H N 4.062 123.128 119.070 -0.007 0.000 2.697 123 H HA 0.211 4.766 4.556 -0.001 0.000 0.270 123 H C 0.471 175.776 175.328 -0.038 0.000 1.188 123 H CA -0.501 55.507 56.048 -0.067 0.000 1.322 123 H CB 0.813 30.468 29.762 -0.178 0.000 1.405 123 H HN 0.509 nan 8.280 nan 0.000 0.502 124 I N 0.763 121.390 120.570 0.095 0.000 4.035 124 I HA 0.044 4.213 4.170 -0.001 0.000 0.321 124 I C 1.996 178.063 176.117 -0.083 0.000 1.289 124 I CA 0.006 61.309 61.300 0.006 0.000 1.236 124 I CB -0.302 37.740 38.000 0.070 0.000 1.076 124 I HN 0.290 nan 8.210 nan 0.000 0.418 125 K N 3.197 123.569 120.400 -0.047 0.000 2.066 125 K HA -0.158 4.161 4.320 -0.001 0.000 0.221 125 K C -0.426 176.118 176.600 -0.094 0.000 1.056 125 K CA 2.913 59.175 56.287 -0.042 0.000 0.950 125 K CB -1.845 30.668 32.500 0.022 0.000 0.726 125 K HN 0.294 nan 8.250 nan 0.000 0.456 126 P HA -0.144 nan 4.420 nan 0.000 0.222 126 P C 1.868 179.141 177.300 -0.045 0.000 1.147 126 P CA 0.967 64.041 63.100 -0.043 0.000 0.790 126 P CB -0.006 31.701 31.700 0.012 0.000 0.780 127 L N -0.271 120.818 121.223 -0.224 0.000 1.993 127 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 127 L C 2.676 179.427 176.870 -0.198 0.000 1.074 127 L CA 1.307 55.890 54.840 -0.428 0.000 0.746 127 L CB -1.030 40.651 42.059 -0.629 0.000 0.896 127 L HN -0.127 nan 8.230 nan 0.000 0.435 128 L N 0.598 121.734 121.223 -0.144 0.000 2.040 128 L HA -0.216 4.123 4.340 -0.001 0.000 0.228 128 L C -0.706 176.129 176.870 -0.058 0.000 1.092 128 L CA 1.704 56.492 54.840 -0.088 0.000 0.805 128 L CB -2.501 39.522 42.059 -0.060 0.000 0.905 128 L HN 0.360 nan 8.230 nan 0.000 0.443 129 P HA 0.011 nan 4.420 nan 0.000 0.246 129 P C 0.229 177.523 177.300 -0.010 0.000 1.686 129 P CA 0.711 63.802 63.100 -0.016 0.000 0.867 129 P CB 0.057 31.758 31.700 0.001 0.000 1.733 130 R N -1.507 118.978 120.500 -0.025 0.000 2.591 130 R HA 0.180 4.519 4.340 -0.001 0.000 0.288 130 R C -0.168 176.119 176.300 -0.020 0.000 0.947 130 R CA 0.020 56.112 56.100 -0.012 0.000 1.085 130 R CB 1.148 31.444 30.300 -0.008 0.000 1.618 130 R HN -0.003 nan 8.270 nan 0.000 0.524 131 V N 1.439 121.332 119.914 -0.034 0.000 2.294 131 V HA 0.495 4.614 4.120 -0.001 0.000 0.272 131 V C 0.493 176.571 176.094 -0.026 0.000 1.027 131 V CA -0.404 61.877 62.300 -0.033 0.000 0.823 131 V CB 0.994 32.788 31.823 -0.049 0.000 1.030 131 V HN 0.360 nan 8.190 nan 0.000 0.457 132 G N 3.988 112.777 108.800 -0.019 0.000 3.345 132 G HA2 0.421 4.380 3.960 -0.001 0.000 0.202 132 G HA3 0.421 4.380 3.960 -0.001 0.000 0.202 132 G C -0.360 174.531 174.900 -0.015 0.000 1.740 132 G CA -0.201 44.890 45.100 -0.016 0.000 0.806 132 G HN 0.529 nan 8.290 nan 0.000 0.718 133 Q N -1.192 118.601 119.800 -0.012 0.000 2.387 133 Q HA 0.487 4.826 4.340 -0.001 0.000 0.273 133 Q C 0.271 176.266 176.000 -0.010 0.000 1.089 133 Q CA -0.293 55.503 55.803 -0.011 0.000 0.824 133 Q CB 2.197 30.929 28.738 -0.010 0.000 1.367 133 Q HN 1.060 nan 8.270 nan 0.000 0.443 134 G N 0.903 109.697 108.800 -0.009 0.000 2.153 134 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 134 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 134 G C -0.140 174.755 174.900 -0.009 0.000 0.994 134 G CA 0.347 45.442 45.100 -0.009 0.000 0.698 134 G HN 0.404 nan 8.290 nan 0.000 0.521 135 M N -0.337 119.258 119.600 -0.009 0.000 2.598 135 M HA 0.538 5.017 4.480 -0.001 0.000 0.317 135 M C -0.244 176.053 176.300 -0.005 0.000 1.179 135 M CA -0.719 54.576 55.300 -0.008 0.000 0.936 135 M CB 2.213 34.808 32.600 -0.009 0.000 1.713 135 M HN 0.255 nan 8.290 nan 0.000 0.460 136 E N 1.841 122.041 120.200 0.000 0.000 2.187 136 E HA 0.550 4.899 4.350 -0.001 0.000 0.268 136 E C -1.933 174.675 176.600 0.013 0.000 0.896 136 E CA -0.670 55.734 56.400 0.007 0.000 0.766 136 E CB 1.828 31.536 29.700 0.014 0.000 1.142 136 E HN 0.451 nan 8.360 nan 0.000 0.408 137 V N 6.146 126.064 119.914 0.006 0.000 2.417 137 V HA 0.390 4.510 4.120 -0.001 0.000 0.291 137 V C -0.007 176.091 176.094 0.006 0.000 1.024 137 V CA -0.640 61.663 62.300 0.005 0.000 0.861 137 V CB 1.334 33.150 31.823 -0.013 0.000 0.985 137 V HN 0.650 nan 8.190 nan 0.000 0.436 138 I N 5.665 126.239 120.570 0.007 0.000 2.330 138 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 138 I C -0.307 175.798 176.117 -0.019 0.000 1.001 138 I CA -0.459 60.834 61.300 -0.013 0.000 1.193 138 I CB 1.384 39.363 38.000 -0.036 0.000 1.345 138 I HN 0.377 nan 8.210 nan 0.000 0.461 139 L N 6.584 127.796 121.223 -0.017 0.000 2.385 139 L HA 0.352 4.691 4.340 -0.001 0.000 0.285 139 L C 0.952 177.797 176.870 -0.041 0.000 1.125 139 L CA -0.130 54.703 54.840 -0.011 0.000 0.890 139 L CB 0.457 42.517 42.059 0.002 0.000 1.251 139 L HN 0.727 nan 8.230 nan 0.000 0.445 140 A N 2.190 124.986 122.820 -0.040 0.000 2.833 140 A HA 0.235 4.554 4.320 -0.001 0.000 0.293 140 A C 0.685 178.240 177.584 -0.050 0.000 1.338 140 A CA -0.251 51.746 52.037 -0.066 0.000 0.959 140 A CB -0.086 18.871 19.000 -0.071 0.000 1.094 140 A HN 0.568 nan 8.150 nan 0.000 0.569 141 T N 0.064 114.598 114.554 -0.034 0.000 2.868 141 T HA 0.448 4.797 4.350 -0.001 0.000 0.292 141 T C 1.145 175.824 174.700 -0.036 0.000 1.028 141 T CA 0.638 62.728 62.100 -0.017 0.000 1.059 141 T CB 0.621 69.497 68.868 0.013 0.000 0.991 141 T HN 0.609 nan 8.240 nan 0.000 0.531 142 G N 0.921 109.708 108.800 -0.021 0.000 2.732 142 G HA2 0.261 4.220 3.960 -0.001 0.000 0.244 142 G HA3 0.261 4.220 3.960 -0.001 0.000 0.244 142 G C 0.745 175.642 174.900 -0.004 0.000 1.226 142 G CA 0.048 45.136 45.100 -0.020 0.000 0.860 142 G HN 0.836 nan 8.290 nan 0.000 0.583 143 T N -2.350 112.213 114.554 0.014 0.000 3.258 143 T HA 0.382 4.732 4.350 -0.001 0.000 0.259 143 T C 0.898 175.672 174.700 0.123 0.000 0.963 143 T CA 0.121 62.280 62.100 0.098 0.000 0.919 143 T CB -0.466 68.481 68.868 0.132 0.000 1.110 143 T HN 0.753 nan 8.240 nan 0.000 0.550 144 T N -1.252 113.347 114.554 0.074 0.000 2.852 144 T HA 0.434 4.784 4.350 -0.001 0.000 0.281 144 T C 1.820 176.556 174.700 0.059 0.000 0.993 144 T CA -0.146 61.989 62.100 0.058 0.000 0.933 144 T CB 0.953 69.841 68.868 0.034 0.000 1.187 144 T HN 0.270 nan 8.240 nan 0.000 0.559 145 V N -1.019 118.920 119.914 0.040 0.000 2.594 145 V HA -0.061 4.058 4.120 -0.001 0.000 0.253 145 V C 2.038 178.152 176.094 0.033 0.000 1.069 145 V CA 1.590 63.910 62.300 0.034 0.000 1.082 145 V CB -1.322 30.513 31.823 0.020 0.000 0.680 145 V HN 0.884 nan 8.190 nan 0.000 0.469 146 E N 1.502 121.719 120.200 0.029 0.000 2.060 146 E HA 0.102 4.451 4.350 -0.001 0.000 0.189 146 E C 2.376 178.997 176.600 0.035 0.000 0.974 146 E CA 0.889 57.303 56.400 0.024 0.000 0.808 146 E CB -0.600 29.108 29.700 0.013 0.000 0.768 146 E HN 0.617 nan 8.360 nan 0.000 0.453 147 G N 2.028 110.852 108.800 0.039 0.000 2.459 147 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 147 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 147 G C 1.155 176.094 174.900 0.065 0.000 1.183 147 G CA 1.238 46.364 45.100 0.043 0.000 0.776 147 G HN 0.095 nan 8.290 nan 0.000 0.552 148 D N 0.815 121.268 120.400 0.088 0.000 2.190 148 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 148 D C 2.745 179.098 176.300 0.087 0.000 0.992 148 D CA 1.182 55.249 54.000 0.112 0.000 0.854 148 D CB -0.350 40.523 40.800 0.123 0.000 0.936 148 D HN 0.319 nan 8.370 nan 0.000 0.462 149 A N 0.187 123.049 122.820 0.070 0.000 1.841 149 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 149 A C 2.371 180.015 177.584 0.099 0.000 1.195 149 A CA 2.206 54.285 52.037 0.070 0.000 0.611 149 A CB -1.070 17.956 19.000 0.044 0.000 0.835 149 A HN 0.205 nan 8.150 nan 0.000 0.443 150 T N 0.732 115.336 114.554 0.084 0.000 2.680 150 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 150 T C 2.093 176.882 174.700 0.148 0.000 1.033 150 T CA 2.041 64.210 62.100 0.116 0.000 1.152 150 T CB -0.566 68.347 68.868 0.075 0.000 0.859 150 T HN 0.637 nan 8.240 nan 0.000 0.452 151 A N 1.034 123.915 122.820 0.102 0.000 1.873 151 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 151 A C 2.248 179.881 177.584 0.081 0.000 1.186 151 A CA 1.355 53.440 52.037 0.081 0.000 0.616 151 A CB -0.887 18.154 19.000 0.069 0.000 0.823 151 A HN 0.391 nan 8.150 nan 0.000 0.442 152 L N -1.400 119.879 121.223 0.093 0.000 1.990 152 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 152 L C 2.332 179.255 176.870 0.088 0.000 1.072 152 L CA 2.599 57.487 54.840 0.080 0.000 0.755 152 L CB -1.033 41.076 42.059 0.083 0.000 0.889 152 L HN 0.553 nan 8.230 nan 0.000 0.432 153 Y N -0.313 119.996 120.300 0.015 0.000 2.081 153 Y HA -0.303 4.247 4.550 -0.001 0.000 0.280 153 Y C 2.333 178.237 175.900 0.007 0.000 1.163 153 Y CA 2.199 60.305 58.100 0.011 0.000 1.135 153 Y CB -0.570 37.897 38.460 0.012 0.000 0.970 153 Y HN 0.193 nan 8.280 nan 0.000 0.498 154 L N -0.005 121.187 121.223 -0.053 0.000 2.042 154 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 154 L C 2.677 179.462 176.870 -0.142 0.000 1.076 154 L CA 1.894 56.650 54.840 -0.141 0.000 0.749 154 L CB -0.754 41.305 42.059 -0.001 0.000 0.893 154 L HN 0.378 nan 8.230 nan 0.000 0.432 155 Q N 0.445 120.201 119.800 -0.072 0.000 1.985 155 Q HA -0.267 4.073 4.340 -0.001 0.000 0.207 155 Q C 2.334 178.280 176.000 -0.090 0.000 0.996 155 Q CA 1.996 57.765 55.803 -0.057 0.000 0.851 155 Q CB -0.033 28.694 28.738 -0.018 0.000 0.921 155 Q HN 0.337 nan 8.270 nan 0.000 0.418 156 R N -0.188 120.251 120.500 -0.101 0.000 2.170 156 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 156 R C 2.277 178.479 176.300 -0.162 0.000 1.145 156 R CA 1.268 57.304 56.100 -0.107 0.000 0.984 156 R CB -0.308 29.941 30.300 -0.086 0.000 0.869 156 R HN 0.288 nan 8.270 nan 0.000 0.455 157 L N 0.158 121.220 121.223 -0.269 0.000 2.068 157 L HA -0.021 4.318 4.340 -0.001 0.000 0.204 157 L C 1.778 178.544 176.870 -0.172 0.000 1.076 157 L CA 1.555 56.221 54.840 -0.289 0.000 0.753 157 L CB -0.042 41.715 42.059 -0.504 0.000 0.910 157 L HN 0.082 nan 8.230 nan 0.000 0.439 158 L N -1.051 120.083 121.223 -0.148 0.000 2.341 158 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 158 L C 2.324 179.151 176.870 -0.071 0.000 1.115 158 L CA 0.557 55.337 54.840 -0.100 0.000 0.820 158 L CB -0.426 41.580 42.059 -0.089 0.000 0.944 158 L HN 0.326 nan 8.230 nan 0.000 0.452 159 E N 0.895 121.055 120.200 -0.067 0.000 2.118 159 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 159 E C -0.569 176.007 176.600 -0.040 0.000 0.992 159 E CA 1.264 57.636 56.400 -0.046 0.000 0.804 159 E CB -0.477 29.198 29.700 -0.041 0.000 0.741 159 E HN 0.361 nan 8.360 nan 0.000 0.458 160 P HA -0.147 nan 4.420 nan 0.000 0.221 160 P C 0.162 177.444 177.300 -0.031 0.000 1.145 160 P CA 0.951 64.029 63.100 -0.035 0.000 0.795 160 P CB 0.027 31.703 31.700 -0.040 0.000 0.775 161 L N -0.831 120.371 121.223 -0.035 0.000 2.439 161 L HA 0.356 4.695 4.340 -0.001 0.000 0.261 161 L C 1.822 178.678 176.870 -0.025 0.000 1.153 161 L CA -0.474 54.349 54.840 -0.030 0.000 0.808 161 L CB 0.108 42.145 42.059 -0.035 0.000 1.126 161 L HN -0.137 nan 8.230 nan 0.000 0.460 162 G N 0.991 109.779 108.800 -0.020 0.000 3.337 162 G HA2 0.287 4.247 3.960 -0.001 0.000 0.226 162 G HA3 0.287 4.247 3.960 -0.001 0.000 0.226 162 G C 0.327 175.218 174.900 -0.016 0.000 1.295 162 G CA 0.124 45.215 45.100 -0.016 0.000 1.427 162 G HN 0.643 nan 8.290 nan 0.000 0.535 163 A N -0.220 122.588 122.820 -0.020 0.000 2.295 163 A HA 0.834 5.153 4.320 -0.001 0.000 0.318 163 A C 0.328 177.904 177.584 -0.015 0.000 1.134 163 A CA -0.075 51.951 52.037 -0.018 0.000 0.827 163 A CB 1.215 20.201 19.000 -0.024 0.000 1.136 163 A HN 0.954 nan 8.150 nan 0.000 0.493 164 A N 1.923 124.737 122.820 -0.010 0.000 2.258 164 A HA 0.632 4.952 4.320 -0.001 0.000 0.316 164 A C -0.361 177.221 177.584 -0.004 0.000 1.279 164 A CA -0.356 51.677 52.037 -0.005 0.000 0.876 164 A CB -0.086 18.913 19.000 -0.002 0.000 1.170 164 A HN 0.686 nan 8.150 nan 0.000 0.520 165 I N 2.870 123.438 120.570 -0.004 0.000 2.353 165 I HA 0.361 4.531 4.170 -0.001 0.000 0.293 165 I C 0.559 176.679 176.117 0.005 0.000 0.992 165 I CA -0.095 61.203 61.300 -0.003 0.000 1.268 165 I CB 1.823 39.818 38.000 -0.008 0.000 1.387 165 I HN 0.743 nan 8.210 nan 0.000 0.478 166 S N 5.959 121.663 115.700 0.006 0.000 2.677 166 S HA 0.825 5.294 4.470 -0.001 0.000 0.304 166 S C -0.606 173.996 174.600 0.003 0.000 1.108 166 S CA -0.994 57.212 58.200 0.009 0.000 0.944 166 S CB 2.559 65.765 63.200 0.011 0.000 1.127 166 S HN 0.644 nan 8.310 nan 0.000 0.511 167 R N 0.162 120.663 120.500 0.001 0.000 2.744 167 R HA 0.615 4.954 4.340 -0.001 0.000 0.279 167 R C -0.573 175.684 176.300 -0.071 0.000 0.977 167 R CA -1.024 55.059 56.100 -0.027 0.000 0.906 167 R CB 1.040 31.349 30.300 0.014 0.000 1.197 167 R HN 0.880 nan 8.270 nan 0.000 0.463 168 I N 1.517 122.004 120.570 -0.139 0.000 2.752 168 I HA 0.332 4.501 4.170 -0.001 0.000 0.287 168 I C 0.231 176.216 176.117 -0.219 0.000 1.188 168 I CA -0.415 60.789 61.300 -0.160 0.000 1.427 168 I CB 0.937 38.825 38.000 -0.186 0.000 1.365 168 I HN 0.640 nan 8.210 nan 0.000 0.585 169 A N 5.775 128.523 122.820 -0.119 0.000 2.454 169 A HA 0.343 4.662 4.320 -0.001 0.000 0.260 169 A C -0.686 176.849 177.584 -0.082 0.000 1.106 169 A CA -0.151 51.856 52.037 -0.051 0.000 0.780 169 A CB -0.299 18.707 19.000 0.011 0.000 1.044 169 A HN 0.618 nan 8.150 nan 0.000 0.498 170 Y N 1.558 121.862 120.300 0.007 0.000 2.319 170 Y HA 0.513 5.062 4.550 -0.001 0.000 0.328 170 Y C 1.196 177.101 175.900 0.008 0.000 1.133 170 Y CA 1.100 59.205 58.100 0.007 0.000 1.265 170 Y CB 1.254 39.718 38.460 0.007 0.000 1.218 170 Y HN 0.978 nan 8.280 nan 0.000 0.508 171 G N 0.435 109.323 108.800 0.147 0.000 2.490 171 G HA2 0.449 4.409 3.960 -0.001 0.000 0.308 171 G HA3 0.449 4.409 3.960 -0.001 0.000 0.308 171 G C -1.948 172.993 174.900 0.069 0.000 1.286 171 G CA -0.913 44.243 45.100 0.093 0.000 0.825 171 G HN 0.401 nan 8.290 nan 0.000 0.479 172 V N 2.468 122.412 119.914 0.050 0.000 2.509 172 V HA 0.527 4.646 4.120 -0.001 0.000 0.284 172 V C -1.389 174.723 176.094 0.030 0.000 1.047 172 V CA -0.902 61.423 62.300 0.041 0.000 0.952 172 V CB 1.022 32.867 31.823 0.036 0.000 0.988 172 V HN 0.697 nan 8.190 nan 0.000 0.469 173 P HA 0.337 nan 4.420 nan 0.000 0.281 173 P C -0.411 176.895 177.300 0.009 0.000 1.249 173 P CA -0.384 62.726 63.100 0.016 0.000 0.810 173 P CB 1.243 32.953 31.700 0.015 0.000 1.008 174 V N 1.826 121.743 119.914 0.005 0.000 2.790 174 V HA 0.081 4.201 4.120 -0.001 0.000 0.304 174 V C 1.823 177.914 176.094 -0.005 0.000 1.142 174 V CA 2.055 64.356 62.300 0.001 0.000 1.282 174 V CB -0.420 31.403 31.823 0.000 0.000 0.877 174 V HN 1.132 nan 8.190 nan 0.000 0.504 175 G N 3.483 112.277 108.800 -0.010 0.000 2.155 175 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.257 175 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.257 175 G C 0.512 175.394 174.900 -0.030 0.000 0.983 175 G CA 0.069 45.156 45.100 -0.022 0.000 0.676 175 G HN 1.479 nan 8.290 nan 0.000 0.528 176 G N -0.546 108.245 108.800 -0.014 0.000 2.444 176 G HA2 0.527 4.486 3.960 -0.001 0.000 0.268 176 G HA3 0.527 4.486 3.960 -0.001 0.000 0.268 176 G C 0.085 174.979 174.900 -0.011 0.000 1.203 176 G CA 0.761 45.855 45.100 -0.009 0.000 0.835 176 G HN 1.064 nan 8.290 nan 0.000 0.543 177 S N 2.386 118.078 115.700 -0.013 0.000 2.622 177 S HA 0.266 4.735 4.470 -0.001 0.000 0.283 177 S C 1.738 176.397 174.600 0.099 0.000 1.197 177 S CA -0.827 57.376 58.200 0.005 0.000 1.146 177 S CB -0.154 62.989 63.200 -0.095 0.000 1.007 177 S HN 0.523 nan 8.310 nan 0.000 0.478 178 L N 2.810 124.080 121.223 0.079 0.000 2.239 178 L HA -0.346 3.993 4.340 -0.001 0.000 0.242 178 L C 2.539 179.482 176.870 0.122 0.000 1.130 178 L CA 2.560 57.452 54.840 0.085 0.000 0.852 178 L CB -1.039 41.056 42.059 0.060 0.000 0.959 178 L HN 0.705 nan 8.230 nan 0.000 0.447 179 E N -0.606 119.686 120.200 0.153 0.000 2.169 179 E HA -0.253 4.096 4.350 -0.001 0.000 0.202 179 E C 0.792 177.459 176.600 0.111 0.000 1.016 179 E CA 1.749 58.228 56.400 0.132 0.000 0.817 179 E CB -0.078 29.729 29.700 0.178 0.000 0.736 179 E HN 0.533 nan 8.360 nan 0.000 0.462 180 Y N 0.099 120.402 120.300 0.006 0.000 2.933 180 Y HA 0.266 4.816 4.550 -0.001 0.000 0.380 180 Y C -0.603 175.301 175.900 0.008 0.000 1.056 180 Y CA 0.091 58.195 58.100 0.006 0.000 1.704 180 Y CB 0.598 39.061 38.460 0.006 0.000 1.558 180 Y HN -0.224 nan 8.280 nan 0.000 0.501 181 T N 0.258 114.885 114.554 0.121 0.000 3.170 181 T HA 0.146 4.496 4.350 -0.001 0.000 0.315 181 T C -0.916 173.811 174.700 0.045 0.000 0.967 181 T CA -1.303 60.845 62.100 0.081 0.000 1.024 181 T CB 0.670 69.583 68.868 0.076 0.000 1.018 181 T HN 0.405 nan 8.240 nan 0.000 0.449 182 D N 2.030 122.451 120.400 0.035 0.000 2.667 182 D HA -0.086 4.553 4.640 -0.001 0.000 0.226 182 D C 1.050 177.359 176.300 0.016 0.000 1.137 182 D CA 0.261 54.272 54.000 0.019 0.000 0.855 182 D CB 0.977 41.789 40.800 0.020 0.000 1.194 182 D HN 0.319 nan 8.370 nan 0.000 0.492 183 E N 1.755 121.958 120.200 0.005 0.000 2.021 183 E HA -0.187 4.162 4.350 -0.001 0.000 0.200 183 E C 2.200 178.799 176.600 -0.001 0.000 1.015 183 E CA 1.707 58.108 56.400 0.001 0.000 0.824 183 E CB -0.680 29.017 29.700 -0.006 0.000 0.762 183 E HN 0.484 nan 8.360 nan 0.000 0.454 184 V N 0.938 120.846 119.914 -0.010 0.000 2.311 184 V HA -0.400 3.720 4.120 -0.001 0.000 0.259 184 V C 2.192 178.272 176.094 -0.022 0.000 1.086 184 V CA 2.491 64.776 62.300 -0.025 0.000 1.078 184 V CB -1.401 30.403 31.823 -0.032 0.000 0.668 184 V HN 0.330 nan 8.190 nan 0.000 0.452 185 T N 0.083 114.641 114.554 0.005 0.000 2.701 185 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 185 T C 1.890 176.608 174.700 0.031 0.000 1.040 185 T CA 1.623 63.743 62.100 0.032 0.000 1.147 185 T CB -0.328 68.573 68.868 0.055 0.000 0.865 185 T HN 0.336 nan 8.240 nan 0.000 0.426 186 L N 0.791 122.030 121.223 0.025 0.000 2.079 186 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 186 L C 2.964 179.842 176.870 0.014 0.000 1.081 186 L CA 1.316 56.170 54.840 0.024 0.000 0.752 186 L CB -0.993 41.079 42.059 0.022 0.000 0.896 186 L HN 0.385 nan 8.230 nan 0.000 0.433 187 G N -0.523 108.278 108.800 0.002 0.000 2.422 187 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.218 187 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.218 187 G C 1.770 176.665 174.900 -0.008 0.000 1.146 187 G CA 0.261 45.356 45.100 -0.008 0.000 0.769 187 G HN 0.169 nan 8.290 nan 0.000 0.547 188 R N 0.591 121.086 120.500 -0.009 0.000 2.073 188 R HA 0.122 4.462 4.340 -0.001 0.000 0.229 188 R C 2.954 179.276 176.300 0.037 0.000 1.120 188 R CA 1.095 57.197 56.100 0.002 0.000 0.967 188 R CB -1.075 29.226 30.300 0.001 0.000 0.862 188 R HN 0.322 nan 8.270 nan 0.000 0.436 189 A N 0.924 123.771 122.820 0.043 0.000 2.076 189 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 189 A C 2.227 179.830 177.584 0.032 0.000 1.160 189 A CA 1.131 53.195 52.037 0.045 0.000 0.653 189 A CB -0.374 18.650 19.000 0.041 0.000 0.801 189 A HN 0.175 nan 8.150 nan 0.000 0.455 190 L N -1.874 119.363 121.223 0.023 0.000 2.121 190 L HA -0.058 4.281 4.340 -0.001 0.000 0.200 190 L C 2.765 179.645 176.870 0.016 0.000 1.077 190 L CA 1.480 56.330 54.840 0.017 0.000 0.766 190 L CB -0.741 41.324 42.059 0.011 0.000 0.931 190 L HN 0.278 nan 8.230 nan 0.000 0.452 191 T N -0.415 114.147 114.554 0.012 0.000 2.680 191 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 191 T C 1.339 176.052 174.700 0.021 0.000 1.033 191 T CA 1.632 63.739 62.100 0.011 0.000 1.152 191 T CB -0.498 68.372 68.868 0.003 0.000 0.859 191 T HN 0.538 nan 8.240 nan 0.000 0.452 192 G N 2.210 111.029 108.800 0.032 0.000 3.371 192 G HA2 0.154 4.114 3.960 -0.001 0.000 0.248 192 G HA3 0.154 4.114 3.960 -0.001 0.000 0.248 192 G C 0.556 175.476 174.900 0.033 0.000 1.161 192 G CA -0.631 44.492 45.100 0.039 0.000 0.796 192 G HN 0.500 nan 8.290 nan 0.000 0.539 193 R N -0.235 120.281 120.500 0.027 0.000 3.016 193 R HA 0.201 4.541 4.340 -0.001 0.000 0.285 193 R C -0.815 175.498 176.300 0.021 0.000 1.041 193 R CA 0.308 56.422 56.100 0.023 0.000 1.196 193 R CB 0.022 30.333 30.300 0.019 0.000 1.160 193 R HN 0.220 nan 8.270 nan 0.000 0.530 194 Q N -0.414 119.396 119.800 0.018 0.000 2.345 194 Q HA 0.257 4.597 4.340 -0.001 0.000 0.275 194 Q C -1.218 174.789 176.000 0.013 0.000 1.063 194 Q CA -0.791 55.022 55.803 0.016 0.000 0.819 194 Q CB 2.553 31.300 28.738 0.016 0.000 1.356 194 Q HN 0.556 nan 8.270 nan 0.000 0.418 195 T N 1.358 115.919 114.554 0.011 0.000 2.853 195 T HA 0.091 4.441 4.350 -0.001 0.000 0.298 195 T C 0.765 175.470 174.700 0.009 0.000 0.978 195 T CA 0.066 62.172 62.100 0.009 0.000 1.152 195 T CB 0.472 69.345 68.868 0.008 0.000 0.914 195 T HN 0.381 nan 8.240 nan 0.000 0.539 196 V N 2.414 122.333 119.914 0.008 0.000 3.528 196 V HA 0.190 4.309 4.120 -0.001 0.000 0.294 196 V C 1.027 177.124 176.094 0.006 0.000 1.404 196 V CA 0.022 62.326 62.300 0.008 0.000 1.065 196 V CB 0.500 32.328 31.823 0.008 0.000 0.904 196 V HN 0.796 nan 8.190 nan 0.000 0.435 197 S N 0.000 115.704 115.700 0.006 0.000 2.498 197 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 197 S CA 0.000 58.203 58.200 0.005 0.000 1.107 197 S CB 0.000 63.203 63.200 0.005 0.000 0.593 197 S HN 0.000 nan 8.310 nan 0.000 0.517