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 1pzf_1_B DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQA P 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.003 0.000 0.800 14 P CB 0.000 31.701 31.700 0.002 0.000 0.726 15 A N 0.145 122.966 122.820 0.003 0.000 2.462 15 A HA 0.465 4.785 4.320 0.000 0.000 0.243 15 A C -0.175 177.410 177.584 0.002 0.000 1.076 15 A CA 0.027 52.066 52.037 0.003 0.000 0.773 15 A CB -0.347 18.654 19.000 0.003 0.000 1.010 15 A HN 0.492 nan 8.150 nan 0.000 0.493 16 L N 3.769 124.993 121.223 0.003 0.000 2.361 16 L HA 0.305 4.646 4.340 0.000 0.000 0.278 16 L C 0.761 177.632 176.870 0.001 0.000 1.113 16 L CA 0.571 55.412 54.840 0.002 0.000 0.849 16 L CB 1.149 43.210 42.059 0.004 0.000 1.155 16 L HN 0.472 nan 8.230 nan 0.000 0.452 17 V N 2.863 122.777 119.914 -0.000 0.000 2.922 17 V HA 0.176 4.296 4.120 0.000 0.000 0.242 17 V C 0.438 176.530 176.094 -0.004 0.000 1.094 17 V CA 0.463 62.762 62.300 -0.002 0.000 1.106 17 V CB -0.159 31.662 31.823 -0.003 0.000 0.799 17 V HN 0.692 nan 8.190 nan 0.000 0.474 18 Q N 1.301 121.099 119.800 -0.004 0.000 2.357 18 Q HA 0.438 4.778 4.340 0.000 0.000 0.266 18 Q C -0.518 175.480 176.000 -0.003 0.000 1.021 18 Q CA -0.060 55.739 55.803 -0.006 0.000 0.784 18 Q CB 2.240 30.973 28.738 -0.008 0.000 1.243 18 Q HN 0.402 nan 8.270 nan 0.000 0.465 19 R N 2.020 122.518 120.500 -0.003 0.000 2.486 19 R HA 0.428 4.769 4.340 0.000 0.000 0.286 19 R C -0.334 175.966 176.300 0.000 0.000 0.999 19 R CA -0.550 55.551 56.100 0.001 0.000 0.993 19 R CB 1.145 31.448 30.300 0.005 0.000 1.084 19 R HN 0.492 nan 8.270 nan 0.000 0.487 20 R N 2.339 122.841 120.500 0.004 0.000 2.641 20 R HA 0.128 4.469 4.340 0.000 0.000 0.269 20 R C -0.009 176.297 176.300 0.010 0.000 1.074 20 R CA -0.479 55.624 56.100 0.005 0.000 1.133 20 R CB 0.433 30.738 30.300 0.008 0.000 1.029 20 R HN 0.361 nan 8.270 nan 0.000 0.488 21 K N 2.004 122.411 120.400 0.011 0.000 2.276 21 K HA 0.090 4.410 4.320 0.000 0.000 0.259 21 K C -0.110 176.512 176.600 0.037 0.000 1.001 21 K CA 0.037 56.338 56.287 0.024 0.000 0.927 21 K CB 0.524 33.038 32.500 0.024 0.000 0.969 21 K HN 0.451 nan 8.250 nan 0.000 0.490 22 K N 0.954 121.386 120.400 0.053 0.000 2.507 22 K HA 0.316 4.636 4.320 0.000 0.000 0.252 22 K C -1.488 175.155 176.600 0.073 0.000 0.943 22 K CA -0.576 55.742 56.287 0.052 0.000 0.808 22 K CB 1.379 33.904 32.500 0.043 0.000 1.142 22 K HN 0.216 nan 8.250 nan 0.000 0.426 23 V N 3.038 122.992 119.914 0.067 0.000 2.409 23 V HA 0.534 4.654 4.120 0.000 0.000 0.291 23 V C -0.359 175.769 176.094 0.057 0.000 1.020 23 V CA -0.930 61.417 62.300 0.078 0.000 0.848 23 V CB 1.335 33.209 31.823 0.086 0.000 0.990 23 V HN 0.890 nan 8.190 nan 0.000 0.430 24 A N 7.031 129.883 122.820 0.053 0.000 2.260 24 A HA 0.775 5.095 4.320 0.000 0.000 0.308 24 A C -0.126 177.486 177.584 0.047 0.000 1.254 24 A CA -0.557 51.504 52.037 0.040 0.000 0.874 24 A CB 0.398 19.413 19.000 0.025 0.000 1.153 24 A HN 0.687 nan 8.150 nan 0.000 0.527 25 M N 4.402 124.035 119.600 0.054 0.000 2.151 25 M HA 0.254 4.734 4.480 0.000 0.000 0.349 25 M C -0.507 175.854 176.300 0.101 0.000 1.284 25 M CA -0.415 54.922 55.300 0.061 0.000 1.173 25 M CB -0.034 32.593 32.600 0.046 0.000 1.469 25 M HN 0.378 nan 8.290 nan 0.000 0.439 26 I N 3.213 123.849 120.570 0.110 0.000 2.278 26 I HA 0.473 4.643 4.170 0.000 0.000 0.296 26 I C 0.806 177.029 176.117 0.178 0.000 1.121 26 I CA 0.074 61.495 61.300 0.202 0.000 1.267 26 I CB -0.429 37.655 38.000 0.140 0.000 1.447 26 I HN 0.858 nan 8.210 nan 0.000 0.509 27 G N 3.912 112.811 108.800 0.165 0.000 3.400 27 G HA2 -0.072 3.888 3.960 0.000 0.000 0.679 27 G HA3 -0.072 3.888 3.960 0.000 0.000 0.679 27 G C -0.206 174.702 174.900 0.013 0.000 1.239 27 G CA -0.868 44.271 45.100 0.064 0.000 1.049 27 G HN 0.429 nan 8.290 nan 0.000 0.539 28 S N 1.247 116.924 115.700 -0.038 0.000 2.562 28 S HA 0.530 5.000 4.470 0.000 0.000 0.246 28 S C 1.453 176.007 174.600 -0.075 0.000 1.056 28 S CA 0.275 58.443 58.200 -0.055 0.000 1.042 28 S CB 0.727 63.880 63.200 -0.080 0.000 0.822 28 S HN 1.299 nan 8.310 nan 0.000 0.465 29 G N 1.656 110.411 108.800 -0.076 0.000 2.624 29 G HA2 0.243 4.203 3.960 0.000 0.000 0.217 29 G HA3 0.243 4.203 3.960 0.000 0.000 0.217 29 G C 1.151 175.954 174.900 -0.162 0.000 1.506 29 G CA -0.250 44.782 45.100 -0.114 0.000 1.072 29 G HN 0.166 nan 8.290 nan 0.000 0.568 30 M N -0.337 119.114 119.600 -0.247 0.000 2.073 30 M HA -0.034 4.446 4.480 0.000 0.000 0.258 30 M C 2.585 178.755 176.300 -0.218 0.000 1.070 30 M CA 1.322 56.367 55.300 -0.426 0.000 1.103 30 M CB -1.344 30.811 32.600 -0.742 0.000 1.321 30 M HN 0.401 nan 8.290 nan 0.000 0.405 31 I N -0.818 119.702 120.570 -0.084 0.000 2.286 31 I HA -0.135 4.036 4.170 0.000 0.000 0.245 31 I C 2.590 178.717 176.117 0.016 0.000 1.104 31 I CA 1.198 62.508 61.300 0.016 0.000 1.397 31 I CB -1.117 36.906 38.000 0.038 0.000 1.072 31 I HN 0.325 nan 8.210 nan 0.000 0.417 32 G N 0.878 109.674 108.800 -0.006 0.000 2.446 32 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 32 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 32 G C 1.068 175.973 174.900 0.007 0.000 1.168 32 G CA 0.740 45.845 45.100 0.007 0.000 0.771 32 G HN 0.483 nan 8.290 nan 0.000 0.551 36 M N 1.572 121.249 119.600 0.128 0.000 2.254 36 M HA 0.115 4.595 4.480 0.000 0.000 0.265 36 M C 2.565 178.936 176.300 0.118 0.000 1.066 36 M CA 1.948 57.316 55.300 0.115 0.000 1.123 36 M CB -0.466 32.183 32.600 0.083 0.000 1.388 36 M HN 0.408 nan 8.290 nan 0.000 0.425 37 G N -0.539 108.327 108.800 0.109 0.000 2.422 37 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 37 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 37 G C 1.320 176.322 174.900 0.169 0.000 1.146 37 G CA 0.586 45.748 45.100 0.103 0.000 0.769 37 G HN 0.348 nan 8.290 nan 0.000 0.547 38 Y N 1.357 121.681 120.300 0.039 0.000 2.145 38 Y HA -0.053 4.497 4.550 0.000 0.000 0.286 38 Y C 2.660 178.589 175.900 0.050 0.000 1.145 38 Y CA 1.129 59.258 58.100 0.049 0.000 1.148 38 Y CB -0.529 37.976 38.460 0.076 0.000 0.981 38 Y HN 0.123 nan 8.280 nan 0.000 0.507 39 L N -1.486 119.813 121.223 0.126 0.000 2.012 39 L HA -0.339 4.002 4.340 0.000 0.000 0.210 39 L C 2.669 179.535 176.870 -0.005 0.000 1.073 39 L CA 1.560 56.400 54.840 0.001 0.000 0.748 39 L CB -1.126 40.965 42.059 0.053 0.000 0.891 39 L HN 0.275 nan 8.230 nan 0.000 0.431 40 C N -0.175 119.148 119.300 0.039 0.000 2.413 40 C HA -0.187 4.273 4.460 0.000 0.000 0.276 40 C C 3.176 178.174 174.990 0.015 0.000 1.248 40 C CA 0.770 59.807 59.018 0.032 0.000 1.742 40 C CB -1.153 26.616 27.740 0.049 0.000 2.017 40 C HN 0.635 nan 8.230 nan 0.000 0.481 41 A N 0.266 123.100 122.820 0.025 0.000 1.873 41 A HA -0.078 4.242 4.320 0.000 0.000 0.215 41 A C 2.114 179.679 177.584 -0.032 0.000 1.186 41 A CA 1.395 53.443 52.037 0.019 0.000 0.616 41 A CB -0.638 18.405 19.000 0.073 0.000 0.823 41 A HN 0.608 nan 8.150 nan 0.000 0.442 42 L N -1.340 119.816 121.223 -0.112 0.000 2.083 42 L HA -0.159 4.181 4.340 0.000 0.000 0.209 42 L C 2.441 179.256 176.870 -0.091 0.000 1.083 42 L CA 1.439 56.181 54.840 -0.163 0.000 0.752 42 L CB -0.295 41.575 42.059 -0.314 0.000 0.899 42 L HN 0.347 nan 8.230 nan 0.000 0.433 43 R N -0.632 119.831 120.500 -0.062 0.000 2.397 43 R HA 0.061 4.402 4.340 0.000 0.000 0.241 43 R C 0.199 176.488 176.300 -0.020 0.000 0.914 43 R CA -0.071 56.007 56.100 -0.037 0.000 1.071 43 R CB 0.269 30.552 30.300 -0.029 0.000 1.116 43 R HN 0.134 nan 8.270 nan 0.000 0.524 44 E N 0.852 121.043 120.200 -0.014 0.000 2.476 44 E HA -0.225 4.125 4.350 0.000 0.000 0.251 44 E C 0.507 177.108 176.600 0.001 0.000 1.130 44 E CA -0.053 56.345 56.400 -0.003 0.000 0.736 44 E CB -0.597 29.100 29.700 -0.005 0.000 1.298 44 E HN 0.266 nan 8.360 nan 0.000 0.400 45 L N -0.173 121.053 121.223 0.005 0.000 2.109 45 L HA 0.224 4.564 4.340 0.000 0.000 0.207 45 L C 0.663 177.544 176.870 0.018 0.000 1.086 45 L CA 2.325 57.172 54.840 0.012 0.000 0.760 45 L CB 0.137 42.209 42.059 0.021 0.000 0.910 45 L HN 0.424 nan 8.230 nan 0.000 0.437 46 A N -2.341 120.493 122.820 0.023 0.000 2.522 46 A HA 0.430 4.750 4.320 0.000 0.000 0.291 46 A C -1.216 176.384 177.584 0.027 0.000 1.039 46 A CA -0.735 51.318 52.037 0.027 0.000 0.643 46 A CB -0.166 18.858 19.000 0.040 0.000 1.310 46 A HN 0.031 nan 8.150 nan 0.000 0.436 50 V N 4.980 124.899 119.914 0.009 0.000 2.487 50 V HA 0.577 4.697 4.120 0.000 0.000 0.298 50 V C -0.510 175.584 176.094 -0.000 0.000 1.028 50 V CA -0.529 61.767 62.300 -0.006 0.000 0.860 50 V CB 1.902 33.724 31.823 -0.002 0.000 0.991 50 V HN 0.663 nan 8.190 nan 0.000 0.427 51 L N 5.394 126.597 121.223 -0.034 0.000 2.287 51 L HA 0.563 4.903 4.340 0.000 0.000 0.287 51 L C -1.117 175.719 176.870 -0.057 0.000 1.022 51 L CA -0.573 54.243 54.840 -0.040 0.000 0.814 51 L CB 1.280 43.293 42.059 -0.078 0.000 1.217 51 L HN 0.661 nan 8.230 nan 0.000 0.420 52 Y N 3.618 123.841 120.300 -0.128 0.000 2.446 52 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 52 Y C -0.955 174.885 175.900 -0.099 0.000 0.984 52 Y CA -0.485 57.524 58.100 -0.152 0.000 1.058 52 Y CB 1.736 40.129 38.460 -0.113 0.000 1.220 52 Y HN 0.557 nan 8.280 nan 0.000 0.455 53 D N 2.859 122.634 120.400 -1.041 0.000 2.648 53 D HA 0.151 4.792 4.640 0.000 0.000 0.244 53 D C 0.192 176.100 176.300 -0.653 0.000 1.244 53 D CA -0.207 53.405 54.000 -0.646 0.000 0.772 53 D CB 2.257 42.901 40.800 -0.261 0.000 1.379 53 D HN 0.522 nan 8.370 nan 0.000 0.428 54 V N -0.448 119.258 119.914 -0.346 0.000 2.719 54 V HA 0.123 4.243 4.120 0.000 0.000 0.252 54 V C 1.012 177.027 176.094 -0.131 0.000 1.065 54 V CA 0.507 62.685 62.300 -0.205 0.000 1.086 54 V CB -0.372 31.400 31.823 -0.085 0.000 0.700 54 V HN 0.298 nan 8.190 nan 0.000 0.467 55 V N 2.415 122.265 119.914 -0.108 0.000 2.470 55 V HA 0.203 4.324 4.120 0.000 0.000 0.276 55 V C 0.500 176.576 176.094 -0.030 0.000 1.040 55 V CA -0.057 62.200 62.300 -0.073 0.000 1.008 55 V CB 0.356 32.142 31.823 -0.062 0.000 0.990 55 V HN 0.470 nan 8.190 nan 0.000 0.477 56 K N 3.065 123.408 120.400 -0.095 0.000 2.098 56 K HA 0.650 4.970 4.320 0.000 0.000 0.261 56 K C 1.134 177.693 176.600 -0.068 0.000 0.987 56 K CA 0.308 56.489 56.287 -0.177 0.000 0.916 56 K CB 1.544 33.711 32.500 -0.555 0.000 1.039 56 K HN 0.877 nan 8.250 nan 0.000 0.455 57 G N 1.799 110.632 108.800 0.055 0.000 3.400 57 G HA2 -0.326 3.635 3.960 0.000 0.000 0.209 57 G HA3 -0.326 3.635 3.960 0.000 0.000 0.209 57 G C 0.921 175.856 174.900 0.059 0.000 1.411 57 G CA 0.298 45.424 45.100 0.044 0.000 0.917 57 G HN 0.566 nan 8.290 nan 0.000 0.570 58 M N 2.328 121.943 119.600 0.025 0.000 2.065 58 M HA -0.021 4.459 4.480 0.000 0.000 0.259 58 M C -0.079 176.210 176.300 -0.018 0.000 1.069 58 M CA 2.994 58.289 55.300 -0.009 0.000 1.110 58 M CB -1.682 30.897 32.600 -0.034 0.000 1.328 58 M HN 0.361 nan 8.290 nan 0.000 0.405 59 P HA -0.160 nan 4.420 nan 0.000 0.220 59 P C 1.107 178.360 177.300 -0.078 0.000 1.148 59 P CA 1.581 64.633 63.100 -0.080 0.000 0.803 59 P CB -0.328 31.275 31.700 -0.161 0.000 0.782 60 E N 0.824 121.013 120.200 -0.018 0.000 2.107 60 E HA -0.090 4.260 4.350 0.000 0.000 0.191 60 E C 2.278 178.860 176.600 -0.029 0.000 0.982 60 E CA 1.729 58.121 56.400 -0.013 0.000 0.809 60 E CB -1.348 28.399 29.700 0.078 0.000 0.756 60 E HN 0.150 nan 8.360 nan 0.000 0.459 61 G N 0.751 109.538 108.800 -0.022 0.000 2.402 61 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 61 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 61 G C 1.488 176.348 174.900 -0.067 0.000 1.162 61 G CA 0.891 45.970 45.100 -0.035 0.000 0.777 61 G HN 0.237 nan 8.290 nan 0.000 0.539 62 K N 0.633 120.990 120.400 -0.071 0.000 2.097 62 K HA 0.090 4.410 4.320 0.000 0.000 0.205 62 K C 2.929 179.470 176.600 -0.099 0.000 1.050 62 K CA 0.866 57.101 56.287 -0.086 0.000 0.938 62 K CB -0.192 32.259 32.500 -0.081 0.000 0.718 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 A N 1.661 124.424 122.820 -0.095 0.000 1.902 63 A HA -0.142 4.179 4.320 0.000 0.000 0.217 63 A C 2.158 179.653 177.584 -0.149 0.000 1.181 63 A CA 1.261 53.239 52.037 -0.097 0.000 0.623 63 A CB -0.622 18.325 19.000 -0.088 0.000 0.818 63 A HN 0.143 nan 8.150 nan 0.000 0.443 64 L N -0.673 120.438 121.223 -0.186 0.000 2.017 64 L HA -0.190 4.151 4.340 0.000 0.000 0.208 64 L C 2.486 178.910 176.870 -0.744 0.000 1.073 64 L CA 1.667 56.294 54.840 -0.356 0.000 0.745 64 L CB -0.511 41.428 42.059 -0.200 0.000 0.894 64 L HN 0.393 nan 8.230 nan 0.000 0.432 65 D N 0.270 120.423 120.400 -0.412 0.000 2.104 65 D HA -0.194 4.447 4.640 0.000 0.000 0.194 65 D C 2.283 178.474 176.300 -0.182 0.000 0.994 65 D CA 1.458 55.296 54.000 -0.269 0.000 0.830 65 D CB -0.057 40.680 40.800 -0.104 0.000 0.959 65 D HN 0.196 nan 8.370 nan 0.000 0.452 66 L N 0.413 121.562 121.223 -0.124 0.000 2.083 66 L HA -0.153 4.187 4.340 0.000 0.000 0.209 66 L C 2.667 179.531 176.870 -0.010 0.000 1.083 66 L CA 1.360 56.197 54.840 -0.006 0.000 0.752 66 L CB -0.638 41.428 42.059 0.013 0.000 0.899 66 L HN 0.133 nan 8.230 nan 0.000 0.433 67 S N -1.299 114.337 115.700 -0.107 0.000 2.399 67 S HA -0.231 4.240 4.470 0.000 0.000 0.231 67 S C 1.712 176.348 174.600 0.061 0.000 1.022 67 S CA 1.147 59.323 58.200 -0.040 0.000 0.983 67 S CB -0.780 62.382 63.200 -0.065 0.000 0.803 67 S HN 0.551 nan 8.310 nan 0.000 0.480 68 H N 0.373 119.467 119.070 0.041 0.000 2.423 68 H HA 0.066 4.623 4.556 0.000 0.000 0.297 68 H C 2.163 177.525 175.328 0.057 0.000 1.075 68 H CA 0.943 57.016 56.048 0.041 0.000 1.342 68 H CB -0.118 29.665 29.762 0.034 0.000 1.395 68 H HN 0.252 nan 8.280 nan 0.000 0.530 69 V N 1.085 121.112 119.914 0.187 0.000 2.332 69 V HA -0.308 3.812 4.120 0.000 0.000 0.248 69 V C 2.841 179.002 176.094 0.112 0.000 1.055 69 V CA 2.255 64.658 62.300 0.173 0.000 1.038 69 V CB -0.846 31.123 31.823 0.243 0.000 0.651 69 V HN 0.720 nan 8.190 nan 0.000 0.450 70 T N -2.501 112.108 114.554 0.091 0.000 2.737 70 T HA -0.257 4.094 4.350 0.000 0.000 0.269 70 T C 1.964 176.696 174.700 0.054 0.000 1.040 70 T CA 2.090 64.225 62.100 0.058 0.000 1.142 70 T CB -0.564 68.333 68.868 0.048 0.000 0.861 70 T HN 0.404 nan 8.240 nan 0.000 0.456 71 S N 0.960 116.702 115.700 0.070 0.000 2.345 71 S HA 0.008 4.478 4.470 0.000 0.000 0.220 71 S C 1.849 176.476 174.600 0.044 0.000 1.031 71 S CA 1.071 59.302 58.200 0.053 0.000 0.996 71 S CB -0.598 62.635 63.200 0.056 0.000 0.882 71 S HN 0.438 nan 8.310 nan 0.000 0.445 72 V N 2.413 122.362 119.914 0.058 0.000 3.460 72 V HA -0.082 4.038 4.120 0.000 0.000 0.274 72 V C -0.284 175.830 176.094 0.034 0.000 1.248 72 V CA 1.094 63.423 62.300 0.049 0.000 1.212 72 V CB -1.142 30.723 31.823 0.070 0.000 0.939 72 V HN 0.373 nan 8.190 nan 0.000 0.558 73 D N -0.561 119.847 120.400 0.013 0.000 3.453 73 D HA 0.172 4.813 4.640 0.000 0.000 0.312 73 D C 0.367 176.671 176.300 0.006 0.000 1.349 73 D CA 0.154 54.160 54.000 0.010 0.000 0.739 73 D CB 1.018 41.821 40.800 0.005 0.000 1.312 73 D HN 0.550 nan 8.370 nan 0.000 0.628 74 T N -2.167 112.393 114.554 0.010 0.000 2.907 74 T HA 0.647 4.997 4.350 0.000 0.000 0.290 74 T C -0.478 174.230 174.700 0.013 0.000 1.066 74 T CA -0.837 61.267 62.100 0.007 0.000 1.012 74 T CB 2.674 71.543 68.868 0.001 0.000 1.184 74 T HN -0.124 nan 8.240 nan 0.000 0.522 75 N N 0.599 119.305 118.700 0.011 0.000 2.609 75 N HA 0.510 5.250 4.740 0.000 0.000 0.268 75 N C -1.155 174.363 175.510 0.013 0.000 1.106 75 N CA -0.511 52.547 53.050 0.014 0.000 0.823 75 N CB 1.127 39.621 38.487 0.012 0.000 1.263 75 N HN 0.911 nan 8.380 nan 0.000 0.533 76 V N -0.008 119.915 119.914 0.016 0.000 3.007 76 V HA 0.733 4.854 4.120 0.000 0.000 0.311 76 V C -0.029 176.075 176.094 0.017 0.000 1.120 76 V CA -0.949 61.361 62.300 0.016 0.000 0.980 76 V CB 1.535 33.369 31.823 0.017 0.000 1.033 76 V HN 0.407 nan 8.190 nan 0.000 0.429 77 S N 1.733 117.441 115.700 0.013 0.000 2.499 77 S HA 0.720 5.191 4.470 0.000 0.000 0.279 77 S C -0.590 174.013 174.600 0.006 0.000 1.219 77 S CA -0.358 57.848 58.200 0.009 0.000 1.062 77 S CB 0.933 64.137 63.200 0.007 0.000 0.978 77 S HN 1.051 nan 8.310 nan 0.000 0.489 78 V N 6.976 126.888 119.914 -0.002 0.000 2.443 78 V HA 0.629 4.749 4.120 0.000 0.000 0.293 78 V C -0.138 175.938 176.094 -0.029 0.000 1.021 78 V CA -0.744 61.549 62.300 -0.011 0.000 0.848 78 V CB 1.151 32.968 31.823 -0.010 0.000 0.998 78 V HN 0.983 nan 8.190 nan 0.000 0.424 79 R N 3.639 124.117 120.500 -0.036 0.000 2.739 79 R HA 0.923 5.263 4.340 0.000 0.000 0.271 79 R C -0.898 175.347 176.300 -0.090 0.000 1.010 79 R CA -0.832 55.234 56.100 -0.057 0.000 0.897 79 R CB 2.209 32.483 30.300 -0.043 0.000 1.236 79 R HN 0.605 nan 8.270 nan 0.000 0.466 80 A N 1.399 124.136 122.820 -0.138 0.000 2.310 80 A HA 0.582 4.902 4.320 0.000 0.000 0.299 80 A C -0.534 176.865 177.584 -0.308 0.000 1.147 80 A CA -0.515 51.366 52.037 -0.261 0.000 0.818 80 A CB 0.798 19.586 19.000 -0.352 0.000 1.096 80 A HN 0.726 nan 8.150 nan 0.000 0.495 84 S N -0.652 115.160 115.700 0.187 0.000 2.617 84 S HA 0.288 4.758 4.470 0.000 0.000 0.283 84 S C -0.075 174.474 174.600 -0.084 0.000 1.189 84 S CA -0.515 57.729 58.200 0.073 0.000 1.036 84 S CB 0.770 63.980 63.200 0.016 0.000 1.014 84 S HN 0.195 nan 8.310 nan 0.000 0.522 85 Y N 1.795 121.994 120.300 -0.168 0.000 2.618 85 Y HA 0.125 4.675 4.550 0.000 0.000 0.351 85 Y C 2.199 177.763 175.900 -0.560 0.000 1.221 85 Y CA -0.013 57.852 58.100 -0.391 0.000 1.248 85 Y CB -1.777 36.595 38.460 -0.147 0.000 1.119 85 Y HN 0.981 nan 8.280 nan 0.000 0.483 86 A N 0.064 122.733 122.820 -0.252 0.000 2.102 86 A HA -0.441 3.879 4.320 0.000 0.000 0.256 86 A C 2.400 179.919 177.584 -0.109 0.000 2.545 86 A CA 2.500 54.458 52.037 -0.133 0.000 0.785 86 A CB -1.544 17.415 19.000 -0.068 0.000 0.814 86 A HN 0.579 nan 8.150 nan 0.000 0.597 87 A N -1.525 121.214 122.820 -0.134 0.000 1.874 87 A HA 0.276 4.597 4.320 0.000 0.000 0.214 87 A C 2.121 179.657 177.584 -0.080 0.000 1.189 87 A CA 1.410 53.387 52.037 -0.100 0.000 0.615 87 A CB -0.395 18.498 19.000 -0.178 0.000 0.830 87 A HN 0.635 nan 8.150 nan 0.000 0.443 88 L N -0.328 120.836 121.223 -0.100 0.000 2.209 88 L HA 0.002 4.342 4.340 0.000 0.000 0.207 88 L C 0.634 177.510 176.870 0.010 0.000 1.094 88 L CA 0.322 55.148 54.840 -0.023 0.000 0.790 88 L CB -0.741 41.339 42.059 0.036 0.000 0.932 88 L HN 0.124 nan 8.230 nan 0.000 0.447 89 T N 1.151 115.691 114.554 -0.023 0.000 2.822 89 T HA 0.209 4.559 4.350 0.000 0.000 0.288 89 T C 1.114 175.829 174.700 0.025 0.000 0.991 89 T CA 1.032 63.144 62.100 0.020 0.000 1.176 89 T CB 0.398 69.260 68.868 -0.009 0.000 0.951 89 T HN 0.630 nan 8.240 nan 0.000 0.526 90 G N 2.476 111.303 108.800 0.045 0.000 2.159 90 G HA2 -0.105 3.855 3.960 0.000 0.000 0.256 90 G HA3 -0.105 3.855 3.960 0.000 0.000 0.256 90 G C 0.246 175.177 174.900 0.052 0.000 0.977 90 G CA -0.163 44.963 45.100 0.044 0.000 0.652 90 G HN 1.204 nan 8.290 nan 0.000 0.531 91 A N 0.367 123.221 122.820 0.056 0.000 2.404 91 A HA 0.561 4.881 4.320 0.000 0.000 0.273 91 A C 1.205 178.853 177.584 0.106 0.000 1.144 91 A CA 0.566 52.644 52.037 0.070 0.000 0.806 91 A CB 0.303 19.337 19.000 0.056 0.000 1.080 91 A HN 0.254 nan 8.150 nan 0.000 0.509 92 D N 0.751 121.232 120.400 0.134 0.000 2.178 92 D HA -0.045 4.595 4.640 0.000 0.000 0.202 92 D C 0.416 176.901 176.300 0.309 0.000 0.974 92 D CA 1.304 55.434 54.000 0.216 0.000 0.841 92 D CB 0.221 41.139 40.800 0.196 0.000 0.953 92 D HN 0.513 nan 8.370 nan 0.000 0.478 93 C N 0.534 119.970 119.300 0.227 0.000 2.686 93 C HA 0.521 4.981 4.460 0.000 0.000 0.318 93 C C -1.157 173.894 174.990 0.101 0.000 1.160 93 C CA -0.574 58.564 59.018 0.200 0.000 1.396 93 C CB 1.224 29.140 27.740 0.294 0.000 1.924 93 C HN -0.088 nan 8.230 nan 0.000 0.471 94 V N 6.795 126.730 119.914 0.034 0.000 2.444 94 V HA 0.502 4.622 4.120 0.000 0.000 0.294 94 V C -0.254 175.827 176.094 -0.021 0.000 1.022 94 V CA -0.242 62.062 62.300 0.007 0.000 0.850 94 V CB 1.519 33.332 31.823 -0.017 0.000 0.992 94 V HN 0.744 nan 8.190 nan 0.000 0.426 95 I N 5.320 125.895 120.570 0.007 0.000 2.354 95 I HA 0.408 4.578 4.170 0.000 0.000 0.286 95 I C -0.474 175.647 176.117 0.008 0.000 1.007 95 I CA -0.771 60.529 61.300 -0.001 0.000 1.167 95 I CB 1.821 39.837 38.000 0.027 0.000 1.320 95 I HN 0.267 nan 8.210 nan 0.000 0.458 96 V N 5.283 125.189 119.914 -0.012 0.000 2.364 96 V HA 0.213 4.333 4.120 0.000 0.000 0.272 96 V C 1.015 177.118 176.094 0.015 0.000 1.036 96 V CA -0.175 62.131 62.300 0.009 0.000 0.880 96 V CB 1.005 32.823 31.823 -0.009 0.000 0.991 96 V HN 0.917 nan 8.190 nan 0.000 0.460 97 T N 0.846 115.421 114.554 0.035 0.000 3.043 97 T HA 0.377 4.728 4.350 0.000 0.000 0.272 97 T C 0.707 175.431 174.700 0.040 0.000 0.990 97 T CA 0.410 62.529 62.100 0.031 0.000 0.897 97 T CB 0.410 69.294 68.868 0.025 0.000 1.111 97 T HN 0.765 nan 8.240 nan 0.000 0.529 98 A N 0.803 123.659 122.820 0.061 0.000 2.546 98 A HA 0.637 4.957 4.320 0.000 0.000 0.243 98 A C 1.071 178.693 177.584 0.062 0.000 1.063 98 A CA 0.582 52.663 52.037 0.072 0.000 0.757 98 A CB -0.859 18.216 19.000 0.124 0.000 0.991 98 A HN 1.524 nan 8.150 nan 0.000 0.503 99 G N 0.531 109.362 108.800 0.051 0.000 2.359 99 G HA2 0.304 4.265 3.960 0.000 0.000 0.303 99 G HA3 0.304 4.265 3.960 0.000 0.000 0.303 99 G C -0.991 173.928 174.900 0.032 0.000 1.293 99 G CA -0.769 44.363 45.100 0.054 0.000 0.964 99 G HN 0.912 nan 8.290 nan 0.000 0.531 100 L N 0.644 121.883 121.223 0.027 0.000 2.357 100 L HA 0.522 4.862 4.340 0.000 0.000 0.273 100 L C 1.994 178.880 176.870 0.027 0.000 1.080 100 L CA -0.051 54.779 54.840 -0.017 0.000 0.803 100 L CB 1.697 43.681 42.059 -0.126 0.000 1.174 100 L HN 0.981 nan 8.230 nan 0.000 0.443 101 T N -1.831 112.749 114.554 0.044 0.000 3.039 101 T HA 0.209 4.559 4.350 0.000 0.000 0.250 101 T C 0.710 175.573 174.700 0.272 0.000 1.052 101 T CA 0.187 62.375 62.100 0.148 0.000 1.125 101 T CB 0.381 69.300 68.868 0.085 0.000 0.908 101 T HN 0.508 nan 8.240 nan 0.000 0.473 102 K N 0.558 121.031 120.400 0.122 0.000 2.137 102 K HA 0.593 4.913 4.320 0.000 0.000 0.251 102 K C -2.690 173.870 176.600 -0.067 0.000 1.048 102 K CA -2.297 54.085 56.287 0.158 0.000 0.873 102 K CB 0.008 32.589 32.500 0.135 0.000 1.442 102 K HN -0.129 nan 8.250 nan 0.000 0.467 106 E N 0.688 120.953 120.200 0.109 0.000 2.465 106 E HA 0.219 4.569 4.350 0.000 0.000 0.195 106 E C -0.427 176.250 176.600 0.128 0.000 1.028 106 E CA -0.602 55.853 56.400 0.092 0.000 0.899 106 E CB 0.193 29.928 29.700 0.059 0.000 1.032 106 E HN 0.577 nan 8.360 nan 0.000 0.468 107 W N 2.139 123.437 121.300 -0.005 0.000 2.295 107 W HA 0.043 4.704 4.660 0.000 0.000 0.335 107 W C -0.068 176.447 176.519 -0.007 0.000 1.351 107 W CA 0.655 57.996 57.345 -0.007 0.000 1.273 107 W CB 0.644 30.101 29.460 -0.006 0.000 1.214 107 W HN -0.228 nan 8.180 nan 0.000 0.563 108 S N 5.579 120.840 115.700 -0.733 0.000 2.572 108 S HA 0.384 4.854 4.470 0.000 0.000 0.274 108 S C 0.682 174.756 174.600 -0.877 0.000 1.150 108 S CA -0.846 56.916 58.200 -0.730 0.000 0.944 108 S CB 1.006 64.016 63.200 -0.317 0.000 1.071 108 S HN 0.683 nan 8.310 nan 0.000 0.479 109 R N 2.658 122.642 120.500 -0.861 0.000 2.092 109 R HA -0.035 4.305 4.340 0.000 0.000 0.231 109 R C 1.314 177.456 176.300 -0.263 0.000 1.119 109 R CA 1.341 57.120 56.100 -0.535 0.000 0.970 109 R CB -0.298 29.781 30.300 -0.369 0.000 0.864 109 R HN 0.544 nan 8.270 nan 0.000 0.440 110 N N 0.993 119.560 118.700 -0.222 0.000 2.223 110 N HA -0.135 4.605 4.740 0.000 0.000 0.185 110 N C 0.969 176.436 175.510 -0.071 0.000 1.016 110 N CA 1.155 54.134 53.050 -0.119 0.000 0.863 110 N CB -0.280 38.143 38.487 -0.105 0.000 0.983 110 N HN 0.185 nan 8.380 nan 0.000 0.429 111 D N 0.466 120.812 120.400 -0.091 0.000 2.309 111 D HA -0.064 4.576 4.640 0.000 0.000 0.212 111 D C 1.745 178.131 176.300 0.142 0.000 0.968 111 D CA 0.379 54.385 54.000 0.009 0.000 0.882 111 D CB -0.015 40.775 40.800 -0.016 0.000 0.918 111 D HN 0.338 nan 8.370 nan 0.000 0.503 112 L N 0.079 121.349 121.223 0.078 0.000 2.478 112 L HA -0.045 4.295 4.340 0.000 0.000 0.223 112 L C 2.185 179.197 176.870 0.237 0.000 1.140 112 L CA -0.145 54.817 54.840 0.204 0.000 0.842 112 L CB -0.194 41.905 42.059 0.067 0.000 0.953 112 L HN 0.017 nan 8.230 nan 0.000 0.452 113 L N 1.571 122.855 121.223 0.100 0.000 2.021 113 L HA -0.172 4.168 4.340 0.000 0.000 0.215 113 L C -0.397 176.481 176.870 0.013 0.000 1.074 113 L CA 2.377 57.241 54.840 0.040 0.000 0.760 113 L CB -1.397 40.659 42.059 -0.005 0.000 0.889 113 L HN 0.138 nan 8.230 nan 0.000 0.433 114 P HA -0.111 nan 4.420 nan 0.000 0.220 114 P C 1.140 178.247 177.300 -0.321 0.000 1.148 114 P CA 1.489 64.430 63.100 -0.266 0.000 0.803 114 P CB -0.056 31.354 31.700 -0.484 0.000 0.782 115 F N -1.202 118.745 119.950 -0.006 0.000 2.317 115 F HA 0.083 4.610 4.527 0.000 0.000 0.290 115 F C 1.945 177.750 175.800 0.008 0.000 1.075 115 F CA 0.684 58.686 58.000 0.004 0.000 1.380 115 F CB -1.088 37.917 39.000 0.009 0.000 1.093 115 F HN -0.160 nan 8.300 nan 0.000 0.524 116 N N -0.263 118.561 118.700 0.208 0.000 2.415 116 N HA -0.038 4.702 4.740 0.000 0.000 0.176 116 N C 1.805 177.352 175.510 0.061 0.000 1.042 116 N CA 0.718 53.838 53.050 0.118 0.000 0.902 116 N CB -0.380 38.166 38.487 0.099 0.000 0.986 116 N HN 0.058 nan 8.380 nan 0.000 0.447 117 S N 1.339 117.061 115.700 0.036 0.000 2.359 117 S HA -0.191 4.279 4.470 0.000 0.000 0.223 117 S C 1.837 176.440 174.600 0.004 0.000 1.039 117 S CA 1.306 59.509 58.200 0.005 0.000 1.042 117 S CB -0.140 63.051 63.200 -0.015 0.000 0.915 117 S HN 0.406 nan 8.310 nan 0.000 0.439 118 K N 0.788 121.194 120.400 0.010 0.000 2.063 118 K HA -0.090 4.230 4.320 0.000 0.000 0.208 118 K C 2.028 178.647 176.600 0.032 0.000 1.048 118 K CA 1.384 57.679 56.287 0.013 0.000 0.928 118 K CB -0.286 32.223 32.500 0.015 0.000 0.713 118 K HN 0.333 nan 8.250 nan 0.000 0.442 119 I N 1.038 121.641 120.570 0.055 0.000 2.142 119 I HA -0.285 3.886 4.170 0.000 0.000 0.240 119 I C 2.199 178.351 176.117 0.059 0.000 1.078 119 I CA 0.737 62.086 61.300 0.080 0.000 1.343 119 I CB -0.275 37.783 38.000 0.096 0.000 1.046 119 I HN 0.185 nan 8.210 nan 0.000 0.405 120 I N 0.737 121.326 120.570 0.031 0.000 2.264 120 I HA -0.286 3.884 4.170 0.000 0.000 0.248 120 I C 2.647 178.746 176.117 -0.029 0.000 1.111 120 I CA 1.523 62.822 61.300 -0.001 0.000 1.382 120 I CB -1.266 36.722 38.000 -0.021 0.000 1.060 120 I HN 0.305 nan 8.210 nan 0.000 0.418 121 R N 0.802 121.285 120.500 -0.027 0.000 2.075 121 R HA -0.203 4.138 4.340 0.000 0.000 0.232 121 R C 2.274 178.538 176.300 -0.060 0.000 1.126 121 R CA 1.665 57.738 56.100 -0.045 0.000 0.963 121 R CB -0.166 30.113 30.300 -0.034 0.000 0.858 121 R HN 0.391 nan 8.270 nan 0.000 0.435 122 E N 0.401 120.579 120.200 -0.037 0.000 2.077 122 E HA -0.208 4.143 4.350 0.000 0.000 0.193 122 E C 1.963 178.456 176.600 -0.180 0.000 0.989 122 E CA 1.495 57.855 56.400 -0.067 0.000 0.800 122 E CB -0.091 29.624 29.700 0.024 0.000 0.746 122 E HN 0.423 nan 8.360 nan 0.000 0.452 123 I N 0.604 121.105 120.570 -0.116 0.000 2.226 123 I HA -0.187 3.983 4.170 0.000 0.000 0.245 123 I C 2.553 178.555 176.117 -0.192 0.000 1.100 123 I CA 1.187 62.384 61.300 -0.171 0.000 1.374 123 I CB -0.518 37.482 38.000 0.000 0.000 1.057 123 I HN 0.246 nan 8.210 nan 0.000 0.413 124 G N -0.022 108.696 108.800 -0.136 0.000 2.422 124 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 124 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 124 G C 1.565 176.376 174.900 -0.148 0.000 1.146 124 G CA 0.421 45.442 45.100 -0.130 0.000 0.769 124 G HN 0.421 nan 8.290 nan 0.000 0.547 125 Q N 0.035 119.736 119.800 -0.165 0.000 2.167 125 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 125 Q C 2.367 178.230 176.000 -0.228 0.000 0.970 125 Q CA 0.876 56.577 55.803 -0.171 0.000 0.855 125 Q CB -0.095 28.553 28.738 -0.149 0.000 0.911 125 Q HN 0.429 nan 8.270 nan 0.000 0.438 126 N N 0.426 118.944 118.700 -0.303 0.000 2.300 126 N HA -0.040 4.701 4.740 0.000 0.000 0.179 126 N C 1.771 177.194 175.510 -0.145 0.000 1.016 126 N CA 0.816 53.685 53.050 -0.300 0.000 0.876 126 N CB 0.122 38.224 38.487 -0.641 0.000 0.979 126 N HN 0.249 nan 8.380 nan 0.000 0.432 127 I N 1.496 121.984 120.570 -0.136 0.000 2.252 127 I HA -0.233 3.937 4.170 0.000 0.000 0.245 127 I C 2.513 178.579 176.117 -0.085 0.000 1.102 127 I CA 1.000 62.260 61.300 -0.067 0.000 1.385 127 I CB -0.109 37.844 38.000 -0.078 0.000 1.064 127 I HN 0.058 nan 8.210 nan 0.000 0.414 128 K N 1.255 121.581 120.400 -0.124 0.000 2.152 128 K HA -0.257 4.063 4.320 0.000 0.000 0.206 128 K C 2.177 178.679 176.600 -0.164 0.000 1.048 128 K CA 1.577 57.791 56.287 -0.122 0.000 0.933 128 K CB 0.027 32.453 32.500 -0.123 0.000 0.721 128 K HN 0.149 nan 8.250 nan 0.000 0.447 129 K N -0.892 119.345 120.400 -0.272 0.000 2.098 129 K HA -0.083 4.237 4.320 0.000 0.000 0.203 129 K C 1.375 177.674 176.600 -0.501 0.000 1.051 129 K CA 1.133 57.138 56.287 -0.471 0.000 0.957 129 K CB 0.094 32.137 32.500 -0.761 0.000 0.738 129 K HN 0.201 nan 8.250 nan 0.000 0.447 130 Y N -0.740 119.528 120.300 -0.053 0.000 2.524 130 Y HA 0.148 4.698 4.550 -0.000 0.000 0.270 130 Y C 0.589 176.476 175.900 -0.021 0.000 1.094 130 Y CA -0.698 57.383 58.100 -0.032 0.000 1.276 130 Y CB 0.819 39.261 38.460 -0.030 0.000 1.130 130 Y HN 0.130 nan 8.280 nan 0.000 0.536 131 C N -1.321 118.037 119.300 0.096 0.000 2.985 131 C HA 0.403 4.864 4.460 0.000 0.000 0.332 131 C C 0.608 175.614 174.990 0.027 0.000 1.164 131 C CA -1.799 57.257 59.018 0.064 0.000 1.347 131 C CB 1.652 29.435 27.740 0.071 0.000 1.764 131 C HN 0.545 nan 8.230 nan 0.000 0.489 132 K N -0.096 120.327 120.400 0.039 0.000 2.614 132 K HA -0.272 4.048 4.320 0.000 0.000 0.226 132 K C 0.873 177.534 176.600 0.102 0.000 0.871 132 K CA 1.755 58.082 56.287 0.066 0.000 0.674 132 K CB -0.973 31.569 32.500 0.070 0.000 1.252 132 K HN 0.920 nan 8.250 nan 0.000 0.464 133 T N -0.576 114.026 114.554 0.080 0.000 2.788 133 T HA 0.280 4.630 4.350 0.000 0.000 0.287 133 T C -0.593 174.157 174.700 0.084 0.000 1.007 133 T CA -0.612 61.551 62.100 0.105 0.000 1.005 133 T CB 0.330 69.236 68.868 0.063 0.000 1.012 133 T HN 0.184 nan 8.240 nan 0.000 0.530 134 F N 3.362 123.210 119.950 -0.170 0.000 2.404 134 F HA 0.595 5.123 4.527 0.000 0.000 0.354 134 F C -0.600 175.040 175.800 -0.267 0.000 1.122 134 F CA -1.417 56.325 58.000 -0.430 0.000 1.080 134 F CB 0.379 38.598 39.000 -1.302 0.000 1.131 134 F HN 0.374 nan 8.300 nan 0.000 0.471 135 I N 7.647 127.823 120.570 -0.656 0.000 2.336 135 I HA 0.342 4.512 4.170 0.000 0.000 0.292 135 I C -0.516 175.225 176.117 -0.626 0.000 0.991 135 I CA -0.508 60.501 61.300 -0.485 0.000 1.227 135 I CB 1.399 39.209 38.000 -0.317 0.000 1.366 135 I HN 0.448 nan 8.210 nan 0.000 0.466 136 I N 6.838 127.186 120.570 -0.371 0.000 2.382 136 I HA 0.321 4.491 4.170 0.000 0.000 0.285 136 I C -0.389 175.632 176.117 -0.159 0.000 1.007 136 I CA -0.701 60.439 61.300 -0.267 0.000 1.142 136 I CB 1.776 39.701 38.000 -0.125 0.000 1.289 136 I HN 0.233 nan 8.210 nan 0.000 0.453 137 V N 7.252 127.071 119.914 -0.159 0.000 2.539 137 V HA 0.291 4.411 4.120 0.000 0.000 0.292 137 V C 0.626 176.675 176.094 -0.076 0.000 1.045 137 V CA -0.200 62.031 62.300 -0.115 0.000 0.945 137 V CB 2.043 33.778 31.823 -0.146 0.000 0.993 137 V HN 0.606 nan 8.190 nan 0.000 0.464 138 V N 1.145 121.033 119.914 -0.044 0.000 3.251 138 V HA 0.048 4.168 4.120 0.000 0.000 0.239 138 V C 0.973 177.066 176.094 -0.001 0.000 1.332 138 V CA 0.366 62.652 62.300 -0.025 0.000 1.224 138 V CB 0.545 32.366 31.823 -0.004 0.000 1.004 138 V HN 0.916 nan 8.190 nan 0.000 0.464 139 T N 3.092 117.650 114.554 0.007 0.000 2.891 139 T HA -0.007 4.344 4.350 0.000 0.000 0.296 139 T C 0.206 174.927 174.700 0.035 0.000 1.025 139 T CA 0.697 62.815 62.100 0.029 0.000 1.149 139 T CB -0.121 68.762 68.868 0.025 0.000 1.007 139 T HN 0.244 nan 8.240 nan 0.000 0.528 140 N N 3.861 122.601 118.700 0.066 0.000 2.493 140 N HA 0.282 5.022 4.740 0.000 0.000 0.275 140 N C -2.446 173.089 175.510 0.041 0.000 1.186 140 N CA -1.786 51.306 53.050 0.070 0.000 0.978 140 N CB 0.958 39.509 38.487 0.106 0.000 1.184 140 N HN 0.343 nan 8.380 nan 0.000 0.487 141 P HA 0.041 nan 4.420 nan 0.000 0.280 141 P C 1.097 178.412 177.300 0.024 0.000 1.300 141 P CA -0.304 62.804 63.100 0.014 0.000 0.785 141 P CB 0.776 32.464 31.700 -0.020 0.000 0.874 142 L N 4.705 125.962 121.223 0.057 0.000 1.997 142 L HA -0.276 4.064 4.340 0.000 0.000 0.227 142 L C 1.849 178.716 176.870 -0.006 0.000 1.087 142 L CA 2.238 57.092 54.840 0.024 0.000 0.797 142 L CB -0.912 41.166 42.059 0.030 0.000 0.902 142 L HN 0.309 nan 8.230 nan 0.000 0.441 143 D N -1.163 119.250 120.400 0.023 0.000 2.182 143 D HA -0.198 4.443 4.640 0.000 0.000 0.201 143 D C 2.189 178.488 176.300 -0.003 0.000 0.986 143 D CA 1.815 55.830 54.000 0.024 0.000 0.847 143 D CB -0.294 40.534 40.800 0.047 0.000 0.942 143 D HN 0.524 nan 8.370 nan 0.000 0.467 144 C N 0.821 120.114 119.300 -0.012 0.000 2.466 144 C HA -0.040 4.420 4.460 0.000 0.000 0.278 144 C C 2.751 177.706 174.990 -0.057 0.000 1.288 144 C CA 0.148 59.153 59.018 -0.022 0.000 1.722 144 C CB -0.603 27.126 27.740 -0.018 0.000 2.017 144 C HN 0.347 nan 8.230 nan 0.000 0.488 145 M N 0.865 120.427 119.600 -0.062 0.000 2.159 145 M HA -0.090 4.390 4.480 0.000 0.000 0.263 145 M C 2.163 178.361 176.300 -0.170 0.000 1.063 145 M CA 1.403 56.651 55.300 -0.086 0.000 1.110 145 M CB -1.494 31.073 32.600 -0.055 0.000 1.374 145 M HN 0.262 nan 8.290 nan 0.000 0.411 146 V N 0.250 120.024 119.914 -0.234 0.000 2.407 146 V HA -0.267 3.853 4.120 0.000 0.000 0.248 146 V C 2.495 178.181 176.094 -0.680 0.000 1.055 146 V CA 1.765 63.788 62.300 -0.461 0.000 1.049 146 V CB -0.807 30.702 31.823 -0.522 0.000 0.662 146 V HN 0.479 nan 8.190 nan 0.000 0.455 147 K N -0.079 120.046 120.400 -0.459 0.000 2.057 147 K HA -0.124 4.196 4.320 0.000 0.000 0.206 147 K C 2.102 178.609 176.600 -0.155 0.000 1.050 147 K CA 1.366 57.497 56.287 -0.259 0.000 0.935 147 K CB -0.130 32.390 32.500 0.032 0.000 0.715 147 K HN 0.312 nan 8.250 nan 0.000 0.439 148 V N 1.456 121.294 119.914 -0.127 0.000 2.287 148 V HA -0.287 3.833 4.120 0.000 0.000 0.248 148 V C 2.423 178.448 176.094 -0.115 0.000 1.053 148 V CA 1.950 64.197 62.300 -0.089 0.000 1.027 148 V CB -0.436 31.345 31.823 -0.069 0.000 0.646 148 V HN 0.456 nan 8.190 nan 0.000 0.447 149 M N -0.025 119.476 119.600 -0.165 0.000 2.108 149 M HA -0.187 4.293 4.480 0.000 0.000 0.261 149 M C 2.189 178.386 176.300 -0.171 0.000 1.066 149 M CA 2.126 57.325 55.300 -0.170 0.000 1.107 149 M CB -1.204 31.273 32.600 -0.204 0.000 1.356 149 M HN 0.472 nan 8.290 nan 0.000 0.406 150 C N 0.463 119.628 119.300 -0.224 0.000 2.413 150 C HA -0.169 4.291 4.460 0.000 0.000 0.276 150 C C 2.411 177.364 174.990 -0.062 0.000 1.236 150 C CA 1.763 60.700 59.018 -0.134 0.000 1.735 150 C CB -1.181 26.517 27.740 -0.070 0.000 2.031 150 C HN 0.679 nan 8.230 nan 0.000 0.474 151 E N 0.328 120.500 120.200 -0.046 0.000 2.051 151 E HA -0.128 4.222 4.350 0.000 0.000 0.192 151 E C 2.438 179.008 176.600 -0.049 0.000 0.991 151 E CA 1.414 57.797 56.400 -0.029 0.000 0.799 151 E CB -0.278 29.414 29.700 -0.013 0.000 0.748 151 E HN 0.758 nan 8.360 nan 0.000 0.449 152 A N 1.194 123.974 122.820 -0.066 0.000 1.898 152 A HA -0.179 4.141 4.320 0.000 0.000 0.216 152 A C 2.316 179.849 177.584 -0.086 0.000 1.181 152 A CA 1.878 53.871 52.037 -0.075 0.000 0.620 152 A CB -0.580 18.372 19.000 -0.081 0.000 0.819 152 A HN 0.327 nan 8.150 nan 0.000 0.442 153 S N -1.558 114.086 115.700 -0.093 0.000 2.406 153 S HA 0.273 4.743 4.470 0.000 0.000 0.228 153 S C 1.682 176.235 174.600 -0.079 0.000 1.020 153 S CA 1.426 59.569 58.200 -0.095 0.000 0.965 153 S CB -0.676 62.463 63.200 -0.103 0.000 0.798 153 S HN 1.999 nan 8.310 nan 0.000 0.488 154 G N 0.926 109.685 108.800 -0.069 0.000 2.155 154 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 154 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 154 G C 0.260 175.129 174.900 -0.052 0.000 0.983 154 G CA 0.403 45.469 45.100 -0.057 0.000 0.676 154 G HN 1.625 nan 8.290 nan 0.000 0.528 155 V N -2.062 117.820 119.914 -0.054 0.000 3.051 155 V HA 0.651 4.771 4.120 0.000 0.000 0.306 155 V C -0.986 175.085 176.094 -0.037 0.000 1.083 155 V CA -1.893 60.383 62.300 -0.040 0.000 1.104 155 V CB 0.356 32.152 31.823 -0.045 0.000 1.027 155 V HN 0.110 nan 8.190 nan 0.000 0.483 156 P HA 0.150 nan 4.420 nan 0.000 0.267 156 P C 1.139 178.419 177.300 -0.033 0.000 1.200 156 P CA 0.478 63.561 63.100 -0.029 0.000 0.772 156 P CB 0.384 32.089 31.700 0.007 0.000 0.855 157 T N -1.865 112.624 114.554 -0.108 0.000 2.929 157 T HA -0.173 4.177 4.350 0.000 0.000 0.271 157 T C 1.166 175.891 174.700 0.041 0.000 1.085 157 T CA 1.230 63.253 62.100 -0.128 0.000 1.125 157 T CB -0.804 67.717 68.868 -0.579 0.000 0.874 157 T HN 0.489 nan 8.240 nan 0.000 0.494 158 N N 0.493 119.233 118.700 0.066 0.000 2.467 158 N HA -0.005 4.735 4.740 0.000 0.000 0.184 158 N C 1.061 176.699 175.510 0.213 0.000 1.106 158 N CA 0.210 53.345 53.050 0.141 0.000 0.892 158 N CB -0.203 38.358 38.487 0.122 0.000 0.969 158 N HN 0.328 nan 8.380 nan 0.000 0.454 159 M N 0.891 120.582 119.600 0.152 0.000 2.549 159 M HA 0.400 4.881 4.480 0.000 0.000 0.273 159 M C -0.013 176.198 176.300 -0.149 0.000 1.213 159 M CA -0.217 55.187 55.300 0.172 0.000 0.976 159 M CB -0.328 32.347 32.600 0.124 0.000 1.457 159 M HN 0.169 nan 8.290 nan 0.000 0.485 160 I N 0.402 120.883 120.570 -0.150 0.000 2.775 160 I HA 0.580 4.750 4.170 0.000 0.000 0.295 160 I C -1.523 174.523 176.117 -0.119 0.000 1.287 160 I CA -0.525 60.595 61.300 -0.300 0.000 1.029 160 I CB 1.989 39.895 38.000 -0.157 0.000 1.282 160 I HN 0.360 nan 8.210 nan 0.000 0.426 161 C N 3.313 122.462 119.300 -0.252 0.000 3.320 161 C HA 0.966 5.426 4.460 0.000 0.000 0.335 161 C C -0.175 174.743 174.990 -0.120 0.000 1.430 161 C CA -0.256 58.731 59.018 -0.053 0.000 1.271 161 C CB 0.870 28.621 27.740 0.018 0.000 1.609 161 C HN 1.079 nan 8.230 nan 0.000 0.457 162 G N 1.071 109.850 108.800 -0.035 0.000 2.452 162 G HA2 0.612 4.572 3.960 0.000 0.000 0.324 162 G HA3 0.612 4.572 3.960 0.000 0.000 0.324 162 G C -0.775 174.104 174.900 -0.034 0.000 1.214 162 G CA -0.432 44.631 45.100 -0.062 0.000 0.947 162 G HN 0.990 nan 8.290 nan 0.000 0.478 163 M N 2.700 122.267 119.600 -0.054 0.000 2.108 163 M HA 0.606 5.086 4.480 0.000 0.000 0.354 163 M C 0.214 176.443 176.300 -0.118 0.000 1.229 163 M CA -0.388 54.882 55.300 -0.050 0.000 1.081 163 M CB 0.746 33.326 32.600 -0.033 0.000 1.606 163 M HN 0.730 nan 8.290 nan 0.000 0.467 164 A N 3.889 126.630 122.820 -0.131 0.000 1.461 164 A HA 0.069 4.389 4.320 0.000 0.000 0.209 164 A C 1.480 178.982 177.584 -0.138 0.000 1.769 164 A CA 0.206 52.066 52.037 -0.294 0.000 1.456 164 A CB -0.584 18.177 19.000 -0.399 0.000 1.363 164 A HN 0.749 nan 8.150 nan 0.000 0.395 165 C N 0.806 120.089 119.300 -0.029 0.000 2.419 165 C HA -0.037 4.423 4.460 0.000 0.000 0.281 165 C C 2.600 177.612 174.990 0.037 0.000 1.336 165 C CA 1.671 60.709 59.018 0.034 0.000 1.770 165 C CB -1.300 26.470 27.740 0.051 0.000 1.929 165 C HN 0.687 nan 8.230 nan 0.000 0.509 166 M N 0.016 119.627 119.600 0.019 0.000 2.229 166 M HA -0.112 4.368 4.480 0.000 0.000 0.264 166 M C 2.026 178.338 176.300 0.020 0.000 1.063 166 M CA 1.516 56.831 55.300 0.026 0.000 1.114 166 M CB -0.181 32.434 32.600 0.025 0.000 1.387 166 M HN 0.379 nan 8.290 nan 0.000 0.420 167 L N 0.657 121.882 121.223 0.005 0.000 2.044 167 L HA -0.157 4.183 4.340 0.000 0.000 0.205 167 L C 1.683 178.575 176.870 0.038 0.000 1.075 167 L CA 2.015 56.862 54.840 0.010 0.000 0.747 167 L CB -0.892 41.163 42.059 -0.005 0.000 0.903 167 L HN 0.254 nan 8.230 nan 0.000 0.435 168 D N -0.759 119.684 120.400 0.071 0.000 2.144 168 D HA -0.136 4.504 4.640 0.000 0.000 0.199 168 D C 2.195 178.558 176.300 0.105 0.000 0.984 168 D CA 1.544 55.605 54.000 0.102 0.000 0.834 168 D CB -0.006 40.877 40.800 0.138 0.000 0.955 168 D HN 0.366 nan 8.370 nan 0.000 0.465 169 S N 0.149 115.918 115.700 0.117 0.000 2.387 169 S HA -0.043 4.427 4.470 0.000 0.000 0.226 169 S C 2.088 176.748 174.600 0.100 0.000 1.026 169 S CA 0.987 59.292 58.200 0.176 0.000 0.972 169 S CB -0.344 62.929 63.200 0.122 0.000 0.814 169 S HN 0.387 nan 8.310 nan 0.000 0.477 170 G N 1.849 110.667 108.800 0.029 0.000 2.418 170 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 170 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 170 G C 1.508 176.339 174.900 -0.115 0.000 1.158 170 G CA 0.472 45.552 45.100 -0.034 0.000 0.771 170 G HN 0.401 nan 8.290 nan 0.000 0.545 171 R N -0.958 119.462 120.500 -0.134 0.000 2.066 171 R HA 0.019 4.359 4.340 0.000 0.000 0.232 171 R C 2.299 178.312 176.300 -0.479 0.000 1.131 171 R CA 1.040 56.904 56.100 -0.393 0.000 0.955 171 R CB -0.609 29.548 30.300 -0.239 0.000 0.851 171 R HN 0.299 nan 8.270 nan 0.000 0.432 172 F N 2.202 122.002 119.950 -0.250 0.000 2.091 172 F HA -0.218 4.309 4.527 0.000 0.000 0.299 172 F C 2.064 177.800 175.800 -0.108 0.000 1.103 172 F CA 1.641 59.594 58.000 -0.077 0.000 1.228 172 F CB -0.388 38.611 39.000 -0.002 0.000 0.984 172 F HN -0.121 nan 8.300 nan 0.000 0.477 173 R N -0.586 119.877 120.500 -0.061 0.000 2.081 173 R HA -0.188 4.153 4.340 0.000 0.000 0.235 173 R C 2.296 178.507 176.300 -0.149 0.000 1.131 173 R CA 1.527 57.532 56.100 -0.159 0.000 0.960 173 R CB -0.416 29.812 30.300 -0.120 0.000 0.856 173 R HN 0.081 nan 8.270 nan 0.000 0.436 174 R N 0.160 120.528 120.500 -0.219 0.000 2.081 174 R HA -0.146 4.194 4.340 0.000 0.000 0.235 174 R C 1.707 177.966 176.300 -0.069 0.000 1.131 174 R CA 1.623 57.605 56.100 -0.197 0.000 0.960 174 R CB -0.508 29.609 30.300 -0.304 0.000 0.856 174 R HN 0.232 nan 8.270 nan 0.000 0.436 175 Y N -0.615 119.693 120.300 0.014 0.000 2.200 175 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 175 Y C 2.348 178.260 175.900 0.020 0.000 1.137 175 Y CA 0.819 58.944 58.100 0.041 0.000 1.163 175 Y CB -0.935 37.580 38.460 0.091 0.000 0.988 175 Y HN -0.142 nan 8.280 nan 0.000 0.518 176 V N 0.032 120.016 119.914 0.117 0.000 2.343 176 V HA -0.295 3.826 4.120 0.000 0.000 0.247 176 V C 2.574 178.639 176.094 -0.048 0.000 1.051 176 V CA 1.692 63.985 62.300 -0.011 0.000 1.036 176 V CB -1.438 30.285 31.823 -0.167 0.000 0.654 176 V HN 0.428 nan 8.190 nan 0.000 0.451 177 A N -0.290 122.496 122.820 -0.056 0.000 1.972 177 A HA -0.246 4.075 4.320 0.000 0.000 0.219 177 A C 1.986 179.559 177.584 -0.018 0.000 1.169 177 A CA 1.990 53.990 52.037 -0.061 0.000 0.635 177 A CB -0.526 18.437 19.000 -0.062 0.000 0.810 177 A HN 0.538 nan 8.150 nan 0.000 0.446 178 D N -0.175 120.242 120.400 0.029 0.000 2.183 178 D HA 0.040 4.680 4.640 0.000 0.000 0.203 178 D C 2.173 178.498 176.300 0.042 0.000 0.969 178 D CA 1.307 55.337 54.000 0.050 0.000 0.842 178 D CB -0.278 40.582 40.800 0.101 0.000 0.957 178 D HN 0.420 nan 8.370 nan 0.000 0.484 179 A N 0.287 123.133 122.820 0.044 0.000 1.968 179 A HA -0.017 4.303 4.320 0.000 0.000 0.217 179 A C 2.143 179.735 177.584 0.013 0.000 1.169 179 A CA 0.688 52.746 52.037 0.035 0.000 0.638 179 A CB -0.330 18.696 19.000 0.044 0.000 0.812 179 A HN 0.208 nan 8.150 nan 0.000 0.446 180 L N -1.224 119.984 121.223 -0.026 0.000 2.554 180 L HA 0.108 4.448 4.340 0.000 0.000 0.225 180 L C 0.406 177.266 176.870 -0.016 0.000 1.104 180 L CA 0.355 55.167 54.840 -0.046 0.000 0.866 180 L CB -0.052 41.893 42.059 -0.190 0.000 1.047 180 L HN 0.276 nan 8.230 nan 0.000 0.468 181 S N 0.493 116.188 115.700 -0.009 0.000 3.783 181 S HA -0.103 4.367 4.470 0.000 0.000 0.360 181 S C -0.090 174.505 174.600 -0.009 0.000 1.006 181 S CA 0.631 58.832 58.200 0.002 0.000 1.115 181 S CB -1.778 61.433 63.200 0.018 0.000 0.893 181 S HN 0.396 nan 8.310 nan 0.000 0.475 182 V N -2.347 117.547 119.914 -0.032 0.000 3.102 182 V HA 0.939 5.059 4.120 0.000 0.000 0.312 182 V C 0.388 176.457 176.094 -0.041 0.000 1.135 182 V CA -0.619 61.658 62.300 -0.037 0.000 1.022 182 V CB 1.952 33.733 31.823 -0.068 0.000 1.056 182 V HN 0.411 nan 8.190 nan 0.000 0.436 183 S N 2.250 117.929 115.700 -0.035 0.000 2.549 183 S HA 0.362 4.832 4.470 0.000 0.000 0.279 183 S C -1.028 173.542 174.600 -0.051 0.000 1.321 183 S CA -0.595 57.584 58.200 -0.035 0.000 1.054 183 S CB 0.914 64.098 63.200 -0.026 0.000 0.899 183 S HN 0.836 nan 8.310 nan 0.000 0.497 184 P HA -0.105 nan 4.420 nan 0.000 0.228 184 P C 1.190 178.454 177.300 -0.060 0.000 1.151 184 P CA 0.523 63.582 63.100 -0.068 0.000 0.770 184 P CB 0.077 31.736 31.700 -0.069 0.000 0.786 185 R N 1.508 121.981 120.500 -0.045 0.000 2.120 185 R HA -0.109 4.231 4.340 0.000 0.000 0.234 185 R C 1.197 177.474 176.300 -0.038 0.000 1.123 185 R CA 1.711 57.790 56.100 -0.035 0.000 0.975 185 R CB -1.307 28.978 30.300 -0.025 0.000 0.866 185 R HN 0.027 nan 8.270 nan 0.000 0.446 186 D N -0.168 120.204 120.400 -0.046 0.000 2.358 186 D HA 0.110 4.750 4.640 0.000 0.000 0.224 186 D C -0.664 175.590 176.300 -0.077 0.000 1.123 186 D CA 0.114 54.086 54.000 -0.048 0.000 0.833 186 D CB 0.689 41.468 40.800 -0.035 0.000 0.946 186 D HN -0.014 nan 8.370 nan 0.000 0.505 187 V N 1.491 121.348 119.914 -0.095 0.000 2.384 187 V HA 0.212 4.332 4.120 0.000 0.000 0.287 187 V C -0.261 175.763 176.094 -0.117 0.000 1.020 187 V CA -0.717 61.502 62.300 -0.135 0.000 0.850 187 V CB 1.784 33.505 31.823 -0.170 0.000 0.987 187 V HN -0.153 nan 8.190 nan 0.000 0.436 188 Q N 3.689 123.425 119.800 -0.106 0.000 2.431 188 Q HA 0.731 5.071 4.340 0.000 0.000 0.249 188 Q C -0.215 175.714 176.000 -0.117 0.000 1.025 188 Q CA 0.154 55.912 55.803 -0.075 0.000 0.835 188 Q CB 1.756 30.477 28.738 -0.027 0.000 1.207 188 Q HN 0.915 nan 8.270 nan 0.000 0.490 189 A N 2.121 124.840 122.820 -0.168 0.000 2.343 189 A HA 0.837 5.157 4.320 0.000 0.000 0.308 189 A C -0.551 177.034 177.584 0.001 0.000 1.092 189 A CA -0.571 51.283 52.037 -0.304 0.000 0.751 189 A CB 1.355 19.812 19.000 -0.905 0.000 1.203 189 A HN 0.471 nan 8.150 nan 0.000 0.452 190 T N 1.343 116.005 114.554 0.181 0.000 2.863 190 T HA 0.594 4.944 4.350 0.000 0.000 0.285 190 T C -0.736 174.150 174.700 0.309 0.000 1.009 190 T CA -0.353 61.880 62.100 0.221 0.000 0.989 190 T CB 1.555 70.465 68.868 0.071 0.000 1.004 190 T HN 0.496 nan 8.240 nan 0.000 0.455 191 V N 4.576 124.606 119.914 0.192 0.000 2.448 191 V HA 0.640 4.761 4.120 0.000 0.000 0.295 191 V C -0.064 176.069 176.094 0.065 0.000 1.025 191 V CA -0.800 61.557 62.300 0.096 0.000 0.859 191 V CB 1.182 33.037 31.823 0.053 0.000 0.988 191 V HN 0.818 nan 8.190 nan 0.000 0.431 192 I N 1.662 122.263 120.570 0.052 0.000 3.170 192 I HA 1.096 5.267 4.170 0.000 0.000 0.312 192 I C 0.406 176.596 176.117 0.121 0.000 1.085 192 I CA -0.391 60.943 61.300 0.057 0.000 0.999 192 I CB 2.256 40.240 38.000 -0.027 0.000 1.233 192 I HN 0.923 nan 8.210 nan 0.000 0.467 193 G N 1.871 110.774 108.800 0.171 0.000 2.428 193 G HA2 0.004 3.964 3.960 0.000 0.000 0.202 193 G HA3 0.004 3.964 3.960 0.000 0.000 0.202 193 G C -0.309 174.606 174.900 0.024 0.000 1.247 193 G CA -0.327 44.827 45.100 0.090 0.000 1.020 193 G HN 1.265 nan 8.290 nan 0.000 0.529 194 T N -2.601 111.936 114.554 -0.028 0.000 2.909 194 T HA 0.525 4.876 4.350 0.000 0.000 0.286 194 T C 0.237 174.971 174.700 0.057 0.000 1.002 194 T CA 0.225 62.328 62.100 0.005 0.000 1.074 194 T CB 1.627 70.469 68.868 -0.043 0.000 0.984 194 T HN 1.250 nan 8.240 nan 0.000 0.495 195 H N 1.247 120.310 119.070 -0.012 0.000 3.232 195 H HA 0.538 5.094 4.556 0.000 0.000 0.254 195 H C 0.544 175.864 175.328 -0.013 0.000 1.213 195 H CA 1.190 57.239 56.048 0.001 0.000 1.503 195 H CB -0.793 28.979 29.762 0.017 0.000 1.563 195 H HN 1.125 nan 8.280 nan 0.000 0.490 196 G N 3.021 111.686 108.800 -0.225 0.000 2.335 196 G HA2 -0.061 3.899 3.960 0.000 0.000 0.291 196 G HA3 -0.061 3.899 3.960 0.000 0.000 0.291 196 G C -0.134 174.682 174.900 -0.139 0.000 1.261 196 G CA -0.325 44.640 45.100 -0.224 0.000 0.871 196 G HN 0.356 nan 8.290 nan 0.000 0.491 197 D N -0.601 119.733 120.400 -0.109 0.000 2.309 197 D HA -0.048 4.593 4.640 0.000 0.000 0.212 197 D C 1.720 177.986 176.300 -0.056 0.000 0.968 197 D CA 1.050 55.009 54.000 -0.068 0.000 0.882 197 D CB -0.064 40.702 40.800 -0.056 0.000 0.918 197 D HN 0.255 nan 8.370 nan 0.000 0.503 198 C N 1.283 120.545 119.300 -0.063 0.000 2.614 198 C HA 0.250 4.710 4.460 0.000 0.000 0.299 198 C C 1.142 176.107 174.990 -0.042 0.000 1.293 198 C CA -0.766 58.221 59.018 -0.053 0.000 1.713 198 C CB -1.883 25.817 27.740 -0.068 0.000 1.890 198 C HN 0.299 nan 8.230 nan 0.000 0.602 199 M N -0.292 119.285 119.600 -0.038 0.000 2.245 199 M HA 0.387 4.868 4.480 0.000 0.000 0.330 199 M C -0.681 175.613 176.300 -0.010 0.000 1.098 199 M CA 0.923 56.216 55.300 -0.012 0.000 1.172 199 M CB 0.385 32.981 32.600 -0.005 0.000 1.467 199 M HN -0.110 nan 8.290 nan 0.000 0.454 200 V N 3.275 123.200 119.914 0.019 0.000 2.257 200 V HA 0.371 4.491 4.120 0.000 0.000 0.269 200 V C -2.359 173.726 176.094 -0.015 0.000 1.040 200 V CA -1.553 60.762 62.300 0.025 0.000 0.813 200 V CB 0.457 32.342 31.823 0.104 0.000 1.065 200 V HN 0.735 nan 8.190 nan 0.000 0.457 201 P HA 0.241 nan 4.420 nan 0.000 0.276 201 P C -0.048 177.271 177.300 0.031 0.000 1.264 201 P CA -0.055 62.868 63.100 -0.296 0.000 0.769 201 P CB 0.508 31.751 31.700 -0.762 0.000 0.840 202 L N 4.372 125.746 121.223 0.252 0.000 2.382 202 L HA 0.017 4.357 4.340 0.000 0.000 0.259 202 L C 1.625 178.761 176.870 0.444 0.000 1.291 202 L CA -0.237 54.796 54.840 0.322 0.000 1.176 202 L CB -0.241 41.967 42.059 0.248 0.000 1.373 202 L HN 0.261 nan 8.230 nan 0.000 0.426 203 V N 1.271 121.420 119.914 0.393 0.000 2.392 203 V HA -0.301 3.819 4.120 0.000 0.000 0.249 203 V C 2.600 178.830 176.094 0.226 0.000 1.059 203 V CA 1.945 64.464 62.300 0.364 0.000 1.051 203 V CB -0.629 31.352 31.823 0.263 0.000 0.658 203 V HN 0.797 nan 8.190 nan 0.000 0.455 204 R N -1.158 119.461 120.500 0.198 0.000 2.148 204 R HA -0.157 4.184 4.340 0.000 0.000 0.227 204 R C 2.054 178.361 176.300 0.013 0.000 1.103 204 R CA 1.593 57.739 56.100 0.077 0.000 0.983 204 R CB -0.186 30.126 30.300 0.019 0.000 0.874 204 R HN 0.571 nan 8.270 nan 0.000 0.451 205 Y N 0.291 120.637 120.300 0.076 0.000 2.511 205 Y HA 0.174 4.724 4.550 0.001 0.000 0.279 205 Y C 0.482 176.392 175.900 0.017 0.000 1.157 205 Y CA -0.254 57.877 58.100 0.052 0.000 1.300 205 Y CB 0.280 38.778 38.460 0.062 0.000 1.052 205 Y HN -0.058 nan 8.280 nan 0.000 0.529 206 I N 2.001 122.642 120.570 0.118 0.000 2.821 206 I HA -0.091 4.079 4.170 0.000 0.000 0.294 206 I C 0.580 176.692 176.117 -0.010 0.000 1.210 206 I CA 0.782 62.068 61.300 -0.023 0.000 1.430 206 I CB 0.077 38.007 38.000 -0.116 0.000 1.356 206 I HN 0.137 nan 8.210 nan 0.000 0.563 207 T N 2.296 116.830 114.554 -0.033 0.000 2.916 207 T HA 0.575 4.925 4.350 0.000 0.000 0.292 207 T C 0.235 174.891 174.700 -0.073 0.000 1.055 207 T CA -0.808 61.286 62.100 -0.010 0.000 1.009 207 T CB 2.347 71.234 68.868 0.032 0.000 1.118 207 T HN 0.203 nan 8.240 nan 0.000 0.497 208 V N 0.461 120.345 119.914 -0.050 0.000 3.359 208 V HA 0.234 4.354 4.120 0.000 0.000 0.245 208 V C -0.846 175.257 176.094 0.015 0.000 1.247 208 V CA -0.100 62.136 62.300 -0.107 0.000 1.145 208 V CB -0.709 30.925 31.823 -0.315 0.000 0.906 208 V HN 0.846 nan 8.190 nan 0.000 0.464 209 P HA 0.000 nan 4.420 nan 0.000 0.330 209 P C 0.333 177.756 177.300 0.205 0.000 1.377 209 P CA 0.229 63.394 63.100 0.108 0.000 0.793 209 P CB 0.206 31.936 31.700 0.050 0.000 1.813 210 Q N -2.560 117.316 119.800 0.127 0.000 1.970 210 Q HA -0.288 4.052 4.340 0.000 0.000 0.156 210 Q C 1.625 177.661 176.000 0.060 0.000 0.698 210 Q CA 2.630 58.480 55.803 0.079 0.000 1.542 210 Q CB -1.952 26.807 28.738 0.035 0.000 1.731 210 Q HN 0.462 nan 8.270 nan 0.000 0.789 211 K N -0.334 120.098 120.400 0.054 0.000 2.155 211 K HA 0.057 4.377 4.320 0.000 0.000 0.203 211 K C 1.290 177.765 176.600 -0.210 0.000 1.052 211 K CA 1.421 57.643 56.287 -0.109 0.000 0.948 211 K CB -0.304 32.065 32.500 -0.219 0.000 0.728 211 K HN 0.314 nan 8.250 nan 0.000 0.448 212 F N 0.107 120.057 119.950 -0.000 0.000 2.367 212 F HA 0.104 4.631 4.527 0.001 0.000 0.298 212 F C 1.820 177.624 175.800 0.007 0.000 1.094 212 F CA 0.607 58.608 58.000 0.003 0.000 1.409 212 F CB -0.185 38.816 39.000 0.002 0.000 1.064 212 F HN -0.065 nan 8.300 nan 0.000 0.528 213 I N -0.198 120.467 120.570 0.158 0.000 2.163 213 I HA -0.249 3.921 4.170 0.000 0.000 0.240 213 I C 2.396 178.540 176.117 0.044 0.000 1.081 213 I CA 1.110 62.466 61.300 0.094 0.000 1.353 213 I CB -0.321 37.726 38.000 0.078 0.000 1.054 213 I HN -0.058 nan 8.210 nan 0.000 0.407 214 K N 0.449 120.857 120.400 0.014 0.000 2.147 214 K HA -0.177 4.143 4.320 0.000 0.000 0.205 214 K C 1.454 178.039 176.600 -0.024 0.000 1.049 214 K CA 1.300 57.581 56.287 -0.011 0.000 0.936 214 K CB -0.492 31.991 32.500 -0.029 0.000 0.722 214 K HN 0.271 nan 8.250 nan 0.000 0.446 215 D N -0.054 120.318 120.400 -0.047 0.000 2.348 215 D HA 0.024 4.664 4.640 0.000 0.000 0.216 215 D C 0.911 177.206 176.300 -0.009 0.000 0.970 215 D CA 0.863 54.830 54.000 -0.055 0.000 0.889 215 D CB 0.084 40.810 40.800 -0.124 0.000 0.912 215 D HN 0.340 nan 8.370 nan 0.000 0.524 219 V N 1.019 120.997 119.914 0.108 0.000 3.120 219 V HA 0.828 4.948 4.120 0.000 0.000 0.303 219 V C -0.725 175.415 176.094 0.077 0.000 1.238 219 V CA 0.574 62.926 62.300 0.087 0.000 1.008 219 V CB 2.481 34.358 31.823 0.090 0.000 1.064 219 V HN 0.568 nan 8.190 nan 0.000 0.434 220 T N 0.750 115.342 114.554 0.063 0.000 2.950 220 T HA 0.500 4.850 4.350 0.000 0.000 0.288 220 T C 0.665 175.402 174.700 0.061 0.000 1.035 220 T CA -0.386 61.748 62.100 0.056 0.000 1.028 220 T CB 1.781 70.675 68.868 0.044 0.000 1.109 220 T HN 0.646 nan 8.240 nan 0.000 0.514 221 E N 0.603 120.837 120.200 0.057 0.000 2.085 221 E HA -0.162 4.188 4.350 0.000 0.000 0.194 221 E C 1.881 178.518 176.600 0.061 0.000 0.994 221 E CA 1.291 57.728 56.400 0.061 0.000 0.801 221 E CB -0.188 29.543 29.700 0.051 0.000 0.743 221 E HN 0.807 nan 8.360 nan 0.000 0.453 222 K N 0.541 120.971 120.400 0.049 0.000 2.020 222 K HA -0.168 4.152 4.320 0.000 0.000 0.212 222 K C 1.135 177.765 176.600 0.049 0.000 1.050 222 K CA 1.014 57.327 56.287 0.043 0.000 0.929 222 K CB 0.007 32.526 32.500 0.032 0.000 0.714 222 K HN 0.111 nan 8.250 nan 0.000 0.443 226 E N 1.380 121.647 120.200 0.112 0.000 2.150 226 E HA -0.161 4.189 4.350 0.000 0.000 0.193 226 E C 1.414 178.059 176.600 0.075 0.000 0.985 226 E CA 1.387 57.842 56.400 0.091 0.000 0.814 226 E CB 0.141 29.880 29.700 0.065 0.000 0.752 226 E HN 0.465 nan 8.360 nan 0.000 0.466 227 E N 0.618 120.857 120.200 0.065 0.000 2.150 227 E HA -0.147 4.203 4.350 0.000 0.000 0.193 227 E C 2.091 178.733 176.600 0.070 0.000 0.985 227 E CA 0.678 57.102 56.400 0.041 0.000 0.814 227 E CB -0.040 29.670 29.700 0.017 0.000 0.752 227 E HN 0.300 nan 8.360 nan 0.000 0.466 228 I N 1.171 121.816 120.570 0.125 0.000 2.315 228 I HA -0.226 3.944 4.170 0.000 0.000 0.248 228 I C 2.514 178.764 176.117 0.222 0.000 1.117 228 I CA 0.755 62.179 61.300 0.206 0.000 1.404 228 I CB -0.195 37.988 38.000 0.305 0.000 1.071 228 I HN 0.070 nan 8.210 nan 0.000 0.419 229 A N 0.312 123.216 122.820 0.140 0.000 1.930 229 A HA -0.241 4.079 4.320 0.000 0.000 0.217 229 A C 2.192 179.755 177.584 -0.035 0.000 1.175 229 A CA 1.841 53.834 52.037 -0.074 0.000 0.627 229 A CB -0.448 18.510 19.000 -0.071 0.000 0.815 229 A HN 0.377 nan 8.150 nan 0.000 0.443 230 E N -0.355 119.863 120.200 0.029 0.000 2.072 230 E HA -0.218 4.132 4.350 0.000 0.000 0.191 230 E C 1.767 178.419 176.600 0.086 0.000 0.985 230 E CA 1.826 58.246 56.400 0.033 0.000 0.801 230 E CB -0.588 29.126 29.700 0.022 0.000 0.750 230 E HN 0.819 nan 8.360 nan 0.000 0.452 231 H N -1.184 117.864 119.070 -0.037 0.000 2.321 231 H HA -0.099 4.457 4.556 0.000 0.000 0.300 231 H C 1.636 177.010 175.328 0.077 0.000 1.087 231 H CA 1.665 57.671 56.048 -0.069 0.000 1.319 231 H CB 0.159 29.734 29.762 -0.311 0.000 1.379 231 H HN 0.195 nan 8.280 nan 0.000 0.501 232 T N 0.942 115.620 114.554 0.208 0.000 2.653 232 T HA -0.189 4.161 4.350 0.000 0.000 0.268 232 T C 1.853 176.598 174.700 0.076 0.000 1.035 232 T CA 1.846 64.040 62.100 0.156 0.000 1.154 232 T CB -0.158 68.680 68.868 -0.050 0.000 0.862 232 T HN 0.404 nan 8.240 nan 0.000 0.441 233 K N 0.735 121.152 120.400 0.028 0.000 2.097 233 K HA -0.046 4.274 4.320 0.000 0.000 0.206 233 K C 2.145 178.777 176.600 0.053 0.000 1.049 233 K CA 1.425 57.720 56.287 0.013 0.000 0.933 233 K CB -0.241 32.253 32.500 -0.009 0.000 0.717 233 K HN 0.432 nan 8.250 nan 0.000 0.442 234 V N -2.434 117.541 119.914 0.102 0.000 3.444 234 V HA 0.151 4.272 4.120 0.000 0.000 0.308 234 V C 1.421 177.617 176.094 0.170 0.000 1.371 234 V CA 0.230 62.605 62.300 0.124 0.000 1.141 234 V CB 0.657 32.543 31.823 0.104 0.000 1.037 234 V HN 0.009 nan 8.190 nan 0.000 0.433 235 S N 1.973 117.782 115.700 0.182 0.000 2.382 235 S HA -0.034 4.436 4.470 0.000 0.000 0.228 235 S C 2.009 176.690 174.600 0.135 0.000 1.027 235 S CA 1.868 60.178 58.200 0.183 0.000 0.991 235 S CB -0.496 62.798 63.200 0.156 0.000 0.823 235 S HN 0.831 nan 8.310 nan 0.000 0.469 236 G N 1.187 110.074 108.800 0.145 0.000 2.414 236 G HA2 -0.053 3.908 3.960 0.000 0.000 0.215 236 G HA3 -0.053 3.908 3.960 0.000 0.000 0.215 236 G C 1.456 176.352 174.900 -0.007 0.000 1.188 236 G CA 0.872 46.049 45.100 0.129 0.000 0.783 236 G HN 0.556 nan 8.290 nan 0.000 0.537 237 G N 0.379 109.269 108.800 0.150 0.000 2.432 237 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 237 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 237 G C 1.517 176.399 174.900 -0.031 0.000 1.135 237 G CA 1.202 46.344 45.100 0.070 0.000 0.767 237 G HN 0.558 nan 8.290 nan 0.000 0.550 238 E N 0.120 120.344 120.200 0.039 0.000 2.058 238 E HA -0.130 4.220 4.350 0.000 0.000 0.194 238 E C 2.393 178.988 176.600 -0.008 0.000 0.997 238 E CA 0.895 57.318 56.400 0.039 0.000 0.801 238 E CB -0.222 29.547 29.700 0.115 0.000 0.746 238 E HN 0.506 nan 8.360 nan 0.000 0.450 239 I N 0.390 120.944 120.570 -0.027 0.000 2.252 239 I HA -0.223 3.947 4.170 0.000 0.000 0.245 239 I C 2.402 178.440 176.117 -0.131 0.000 1.102 239 I CA 0.505 61.775 61.300 -0.051 0.000 1.385 239 I CB -0.072 37.906 38.000 -0.035 0.000 1.064 239 I HN 0.082 nan 8.210 nan 0.000 0.414 240 V N 0.736 120.485 119.914 -0.275 0.000 2.332 240 V HA -0.254 3.867 4.120 0.000 0.000 0.248 240 V C 1.426 177.382 176.094 -0.231 0.000 1.055 240 V CA 1.519 63.578 62.300 -0.402 0.000 1.038 240 V CB -0.718 30.580 31.823 -0.875 0.000 0.651 240 V HN 0.358 nan 8.190 nan 0.000 0.450 241 R N 0.470 120.877 120.500 -0.154 0.000 3.572 241 R HA 0.117 4.458 4.340 0.000 0.000 0.186 241 R C 1.130 177.399 176.300 -0.052 0.000 1.727 241 R CA 0.418 56.472 56.100 -0.077 0.000 1.267 241 R CB -0.423 29.857 30.300 -0.034 0.000 1.318 241 R HN 0.547 nan 8.270 nan 0.000 0.718 242 G N -0.039 108.731 108.800 -0.051 0.000 2.884 242 G HA2 -0.001 3.960 3.960 0.000 0.000 0.198 242 G HA3 -0.001 3.960 3.960 0.000 0.000 0.198 242 G C 0.136 175.002 174.900 -0.056 0.000 1.083 242 G CA 0.053 45.126 45.100 -0.045 0.000 0.740 242 G HN 0.206 nan 8.290 nan 0.000 0.690 243 Q N 0.133 119.900 119.800 -0.055 0.000 2.375 243 Q HA 0.552 4.893 4.340 0.000 0.000 0.271 243 Q C 0.456 176.411 176.000 -0.076 0.000 1.074 243 Q CA 0.138 55.903 55.803 -0.063 0.000 0.808 243 Q CB 1.990 30.698 28.738 -0.050 0.000 1.327 243 Q HN 0.734 nan 8.270 nan 0.000 0.441 244 G N 1.811 110.556 108.800 -0.092 0.000 2.692 244 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 244 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 244 G C -0.355 174.469 174.900 -0.127 0.000 1.340 244 G CA 0.043 45.086 45.100 -0.094 0.000 0.896 244 G HN 1.024 nan 8.290 nan 0.000 0.570 245 S N -1.227 114.429 115.700 -0.073 0.000 2.806 245 S HA 0.909 5.379 4.470 0.000 0.000 0.306 245 S C 0.376 175.016 174.600 0.067 0.000 1.167 245 S CA 0.395 58.540 58.200 -0.093 0.000 0.847 245 S CB 1.259 64.374 63.200 -0.142 0.000 1.216 245 S HN 2.546 nan 8.310 nan 0.000 0.532 246 A N 0.455 123.293 122.820 0.030 0.000 2.561 246 A HA 0.450 4.770 4.320 0.000 0.000 0.234 246 A C 0.175 177.832 177.584 0.121 0.000 1.055 246 A CA 0.465 52.525 52.037 0.039 0.000 0.756 246 A CB -0.808 18.201 19.000 0.015 0.000 0.986 246 A HN 1.561 nan 8.150 nan 0.000 0.505 247 Y N -1.166 119.064 120.300 -0.118 0.000 2.460 247 Y HA 0.214 4.764 4.550 0.001 0.000 0.276 247 Y C 1.449 177.262 175.900 -0.144 0.000 1.119 247 Y CA -0.069 57.932 58.100 -0.166 0.000 1.181 247 Y CB -0.439 37.862 38.460 -0.265 0.000 1.304 247 Y HN 0.499 nan 8.280 nan 0.000 0.536 248 Y N 1.624 121.723 120.300 -0.336 0.000 2.114 248 Y HA -0.074 4.476 4.550 0.001 0.000 0.284 248 Y C 2.801 178.665 175.900 -0.059 0.000 1.143 248 Y CA 1.792 59.789 58.100 -0.172 0.000 1.135 248 Y CB -0.342 37.965 38.460 -0.255 0.000 0.980 248 Y HN 0.290 nan 8.280 nan 0.000 0.499 249 A N -0.187 122.685 122.820 0.086 0.000 1.929 249 A HA -0.032 4.288 4.320 0.000 0.000 0.216 249 A C -0.399 177.213 177.584 0.047 0.000 1.176 249 A CA 0.996 53.064 52.037 0.052 0.000 0.628 249 A CB -1.646 17.366 19.000 0.019 0.000 0.816 249 A HN 0.254 nan 8.150 nan 0.000 0.444 250 P HA -0.134 nan 4.420 nan 0.000 0.215 250 P C 1.781 179.113 177.300 0.053 0.000 1.153 250 P CA 1.997 65.122 63.100 0.042 0.000 0.853 250 P CB -0.058 31.675 31.700 0.055 0.000 0.788 251 A N -0.040 122.826 122.820 0.076 0.000 1.898 251 A HA -0.101 4.220 4.320 0.000 0.000 0.216 251 A C 2.317 179.951 177.584 0.084 0.000 1.181 251 A CA 2.052 54.143 52.037 0.089 0.000 0.620 251 A CB -1.627 17.448 19.000 0.124 0.000 0.819 251 A HN 0.180 nan 8.150 nan 0.000 0.442 252 A N -0.549 122.322 122.820 0.086 0.000 1.933 252 A HA -0.063 4.257 4.320 0.000 0.000 0.218 252 A C 2.430 180.046 177.584 0.052 0.000 1.175 252 A CA 2.071 54.148 52.037 0.068 0.000 0.628 252 A CB -0.777 18.259 19.000 0.059 0.000 0.814 252 A HN 0.451 nan 8.150 nan 0.000 0.444 253 S N -0.148 115.579 115.700 0.045 0.000 2.355 253 S HA -0.018 4.452 4.470 0.000 0.000 0.222 253 S C 2.344 176.972 174.600 0.047 0.000 1.031 253 S CA 1.169 59.391 58.200 0.037 0.000 0.993 253 S CB -0.483 62.729 63.200 0.021 0.000 0.859 253 S HN 0.800 nan 8.310 nan 0.000 0.453 254 A N 0.989 123.838 122.820 0.047 0.000 1.933 254 A HA -0.033 4.288 4.320 0.000 0.000 0.218 254 A C 2.312 179.943 177.584 0.079 0.000 1.175 254 A CA 1.407 53.478 52.037 0.056 0.000 0.628 254 A CB -0.792 18.235 19.000 0.045 0.000 0.814 254 A HN 0.347 nan 8.150 nan 0.000 0.444 255 V N -0.318 119.641 119.914 0.076 0.000 2.453 255 V HA -0.172 3.948 4.120 0.000 0.000 0.247 255 V C 3.016 179.158 176.094 0.080 0.000 1.048 255 V CA 1.641 63.989 62.300 0.081 0.000 1.049 255 V CB -1.052 30.814 31.823 0.072 0.000 0.672 255 V HN 0.607 nan 8.190 nan 0.000 0.457 256 A N -0.297 122.563 122.820 0.067 0.000 1.902 256 A HA -0.257 4.064 4.320 0.000 0.000 0.217 256 A C 2.229 179.863 177.584 0.082 0.000 1.181 256 A CA 2.282 54.355 52.037 0.060 0.000 0.623 256 A CB -0.469 18.558 19.000 0.046 0.000 0.818 256 A HN 0.497 nan 8.150 nan 0.000 0.443 257 M N -0.562 119.099 119.600 0.102 0.000 2.117 257 M HA -0.120 4.361 4.480 0.000 0.000 0.262 257 M C 2.522 178.941 176.300 0.199 0.000 1.065 257 M CA 1.458 56.845 55.300 0.145 0.000 1.114 257 M CB -0.404 32.290 32.600 0.156 0.000 1.361 257 M HN 0.457 nan 8.290 nan 0.000 0.408 258 A N -0.209 122.732 122.820 0.202 0.000 1.933 258 A HA -0.142 4.178 4.320 0.000 0.000 0.218 258 A C 2.194 179.902 177.584 0.207 0.000 1.175 258 A CA 2.171 54.361 52.037 0.255 0.000 0.628 258 A CB -1.127 17.997 19.000 0.206 0.000 0.814 258 A HN 0.468 nan 8.150 nan 0.000 0.444 259 T N -0.793 113.837 114.554 0.126 0.000 2.821 259 T HA -0.091 4.259 4.350 0.000 0.000 0.267 259 T C 2.203 176.929 174.700 0.044 0.000 1.046 259 T CA 1.525 63.667 62.100 0.070 0.000 1.139 259 T CB -0.231 68.665 68.868 0.047 0.000 0.871 259 T HN 0.483 nan 8.240 nan 0.000 0.454 260 S N 0.279 116.018 115.700 0.064 0.000 2.402 260 S HA -0.046 4.424 4.470 0.000 0.000 0.229 260 S C 1.623 176.233 174.600 0.016 0.000 1.021 260 S CA 0.668 58.891 58.200 0.037 0.000 0.974 260 S CB -0.400 62.835 63.200 0.058 0.000 0.800 260 S HN 0.497 nan 8.310 nan 0.000 0.484 261 F N 2.024 121.887 119.950 -0.146 0.000 2.094 261 F HA 0.177 4.704 4.527 0.000 0.000 0.291 261 F C 1.702 177.389 175.800 -0.190 0.000 1.109 261 F CA 1.223 59.043 58.000 -0.299 0.000 1.221 261 F CB -0.652 37.990 39.000 -0.596 0.000 1.014 261 F HN 0.126 nan 8.300 nan 0.000 0.473 262 L N 0.344 121.406 121.223 -0.269 0.000 2.127 262 L HA -0.227 4.114 4.340 0.000 0.000 0.211 262 L C 1.184 177.896 176.870 -0.263 0.000 1.089 262 L CA 1.456 56.100 54.840 -0.326 0.000 0.757 262 L CB -0.757 41.265 42.059 -0.061 0.000 0.899 262 L HN 0.205 nan 8.230 nan 0.000 0.434 263 N N -1.016 117.580 118.700 -0.173 0.000 2.205 263 N HA -0.006 4.734 4.740 0.000 0.000 0.201 263 N C -0.246 175.186 175.510 -0.129 0.000 1.128 263 N CA 0.082 53.057 53.050 -0.125 0.000 0.867 263 N CB 0.100 38.547 38.487 -0.067 0.000 0.996 263 N HN 0.065 nan 8.380 nan 0.000 0.503 264 D N 0.891 121.185 120.400 -0.177 0.000 2.697 264 D HA -0.197 4.443 4.640 0.000 0.000 0.235 264 D C 0.369 176.626 176.300 -0.072 0.000 1.167 264 D CA 0.619 54.538 54.000 -0.135 0.000 0.656 264 D CB -0.795 39.922 40.800 -0.137 0.000 1.025 264 D HN 0.462 nan 8.370 nan 0.000 0.419 265 E N 0.747 120.917 120.200 -0.050 0.000 2.230 265 E HA -0.044 4.306 4.350 0.000 0.000 0.192 265 E C 0.786 177.378 176.600 -0.012 0.000 0.987 265 E CA 0.546 56.931 56.400 -0.025 0.000 0.841 265 E CB 0.040 29.733 29.700 -0.012 0.000 0.783 265 E HN 0.455 nan 8.360 nan 0.000 0.481 266 K N 0.829 121.225 120.400 -0.006 0.000 3.167 266 K HA -0.184 4.137 4.320 0.000 0.000 0.272 266 K C -0.416 176.194 176.600 0.016 0.000 1.137 266 K CA 0.254 56.545 56.287 0.007 0.000 0.800 266 K CB -1.398 31.103 32.500 0.002 0.000 1.253 266 K HN 0.134 nan 8.250 nan 0.000 0.497 267 R N 0.353 120.865 120.500 0.021 0.000 2.641 267 R HA 0.214 4.554 4.340 0.000 0.000 0.269 267 R C 0.359 176.680 176.300 0.034 0.000 1.074 267 R CA -0.298 55.817 56.100 0.025 0.000 1.133 267 R CB 0.764 31.080 30.300 0.027 0.000 1.029 267 R HN -0.070 nan 8.270 nan 0.000 0.488 268 V N 5.326 125.258 119.914 0.030 0.000 2.320 268 V HA 0.270 4.390 4.120 0.000 0.000 0.265 268 V C 0.052 176.168 176.094 0.037 0.000 1.048 268 V CA -0.046 62.274 62.300 0.034 0.000 0.865 268 V CB 0.214 32.052 31.823 0.026 0.000 1.043 268 V HN 0.519 nan 8.190 nan 0.000 0.474 269 I N 7.698 128.297 120.570 0.049 0.000 2.447 269 I HA 0.421 4.591 4.170 0.000 0.000 0.287 269 I C -2.369 173.781 176.117 0.056 0.000 1.023 269 I CA -2.107 59.223 61.300 0.051 0.000 1.083 269 I CB 2.992 41.028 38.000 0.061 0.000 1.245 269 I HN 0.368 nan 8.210 nan 0.000 0.434 270 P HA 0.218 nan 4.420 nan 0.000 0.276 270 P C -0.884 176.447 177.300 0.053 0.000 1.230 270 P CA -0.131 62.997 63.100 0.048 0.000 0.776 270 P CB 1.058 32.782 31.700 0.040 0.000 0.888 271 C N -0.553 118.785 119.300 0.063 0.000 3.320 271 C HA 0.555 5.016 4.460 0.000 0.000 0.335 271 C C 0.157 175.198 174.990 0.085 0.000 1.430 271 C CA -0.946 58.111 59.018 0.064 0.000 1.271 271 C CB 1.041 28.827 27.740 0.077 0.000 1.609 271 C HN 0.498 nan 8.230 nan 0.000 0.457 272 S N 0.751 116.506 115.700 0.091 0.000 2.430 272 S HA 0.572 5.042 4.470 0.000 0.000 0.282 272 S C -0.110 174.649 174.600 0.264 0.000 1.186 272 S CA -0.117 58.173 58.200 0.150 0.000 1.060 272 S CB -0.692 62.583 63.200 0.124 0.000 0.966 272 S HN 1.791 nan 8.310 nan 0.000 0.501 273 V N 4.090 124.146 119.914 0.237 0.000 3.001 273 V HA 0.619 4.739 4.120 0.000 0.000 0.314 273 V C -0.642 175.384 176.094 -0.114 0.000 1.099 273 V CA -1.350 61.077 62.300 0.212 0.000 0.989 273 V CB 1.058 32.955 31.823 0.123 0.000 1.040 273 V HN 0.721 nan 8.190 nan 0.000 0.434 274 Y N 1.858 121.795 120.300 -0.605 0.000 2.632 274 Y HA 0.393 4.943 4.550 0.001 0.000 0.329 274 Y C 0.210 175.860 175.900 -0.417 0.000 1.174 274 Y CA -0.161 57.310 58.100 -1.049 0.000 1.469 274 Y CB 0.223 38.184 38.460 -0.831 0.000 1.242 274 Y HN 0.893 nan 8.280 nan 0.000 0.540 275 C N 7.004 125.668 119.300 -1.059 0.000 2.303 275 C HA 0.285 4.746 4.460 0.000 0.000 0.326 275 C C 0.563 175.029 174.990 -0.873 0.000 1.285 275 C CA -0.795 57.827 59.018 -0.661 0.000 1.675 275 C CB -0.272 27.267 27.740 -0.335 0.000 2.289 275 C HN 0.974 nan 8.230 nan 0.000 0.512 276 N N 1.146 119.580 118.700 -0.444 0.000 2.642 276 N HA 0.388 5.128 4.740 0.000 0.000 0.308 276 N C 0.748 176.198 175.510 -0.101 0.000 1.914 276 N CA 0.609 53.512 53.050 -0.246 0.000 0.893 276 N CB 0.112 38.581 38.487 -0.030 0.000 1.322 276 N HN 1.064 nan 8.380 nan 0.000 0.490 277 G N 0.681 109.425 108.800 -0.093 0.000 2.380 277 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 277 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 277 G C -0.274 174.612 174.900 -0.023 0.000 1.001 277 G CA -0.609 44.466 45.100 -0.042 0.000 0.668 277 G HN 0.422 nan 8.290 nan 0.000 0.483 278 E N -0.046 120.150 120.200 -0.007 0.000 2.384 278 E HA 0.490 4.840 4.350 0.000 0.000 0.266 278 E C 0.563 177.283 176.600 0.199 0.000 1.012 278 E CA -0.105 56.317 56.400 0.037 0.000 0.901 278 E CB -0.065 29.723 29.700 0.146 0.000 0.967 278 E HN 0.478 nan 8.360 nan 0.000 0.435 279 Y N 1.192 121.475 120.300 -0.028 0.000 4.656 279 Y HA -0.322 4.229 4.550 0.000 0.000 0.221 279 Y C 1.351 177.286 175.900 0.058 0.000 1.045 279 Y CA 0.912 59.015 58.100 0.006 0.000 1.926 279 Y CB -1.810 36.665 38.460 0.026 0.000 1.618 279 Y HN 0.879 nan 8.280 nan 0.000 0.615 280 G N -0.532 108.338 108.800 0.118 0.000 2.143 280 G HA2 -0.294 3.667 3.960 0.000 0.000 0.249 280 G HA3 -0.294 3.667 3.960 0.000 0.000 0.249 280 G C -0.072 174.870 174.900 0.070 0.000 0.981 280 G CA 0.091 45.237 45.100 0.077 0.000 0.665 280 G HN 0.449 nan 8.290 nan 0.000 0.528 281 L N 0.220 121.492 121.223 0.081 0.000 2.307 281 L HA 0.683 5.024 4.340 0.000 0.000 0.282 281 L C 0.242 177.068 176.870 -0.074 0.000 1.051 281 L CA -0.729 54.121 54.840 0.017 0.000 0.804 281 L CB 1.390 43.473 42.059 0.041 0.000 1.197 281 L HN -0.081 nan 8.230 nan 0.000 0.431 282 K N 1.724 122.069 120.400 -0.091 0.000 2.426 282 K HA 0.402 4.722 4.320 0.000 0.000 0.251 282 K C -0.975 175.549 176.600 -0.127 0.000 0.941 282 K CA -0.954 55.252 56.287 -0.135 0.000 0.808 282 K CB 2.431 34.899 32.500 -0.053 0.000 1.265 282 K HN 0.654 nan 8.250 nan 0.000 0.432 286 F N 1.592 121.553 119.950 0.018 0.000 2.508 286 F HA 0.929 5.456 4.527 0.001 0.000 0.325 286 F C -0.415 175.382 175.800 -0.005 0.000 1.090 286 F CA -0.717 57.298 58.000 0.025 0.000 0.945 286 F CB 2.100 41.132 39.000 0.054 0.000 1.156 286 F HN 0.667 nan 8.300 nan 0.000 0.463 287 I N 0.167 120.829 120.570 0.153 0.000 2.882 287 I HA 0.533 4.704 4.170 0.000 0.000 0.298 287 I C -0.446 175.723 176.117 0.087 0.000 1.462 287 I CA -0.738 60.613 61.300 0.085 0.000 1.000 287 I CB 2.083 40.088 38.000 0.007 0.000 1.340 287 I HN 0.625 nan 8.210 nan 0.000 0.462 288 G N 6.208 115.054 108.800 0.077 0.000 2.307 288 G HA2 0.465 4.426 3.960 0.000 0.000 0.271 288 G HA3 0.465 4.426 3.960 0.000 0.000 0.271 288 G C -0.970 173.958 174.900 0.046 0.000 1.191 288 G CA 0.139 45.282 45.100 0.071 0.000 1.024 288 G HN 0.470 nan 8.290 nan 0.000 0.441 289 L N 3.947 125.188 121.223 0.029 0.000 2.469 289 L HA 0.468 4.809 4.340 0.000 0.000 0.256 289 L C -2.276 174.611 176.870 0.028 0.000 1.006 289 L CA -2.404 52.429 54.840 -0.010 0.000 0.832 289 L CB 3.368 45.424 42.059 -0.005 0.000 1.421 289 L HN 0.285 nan 8.230 nan 0.000 0.410 290 P HA 0.275 nan 4.420 nan 0.000 0.271 290 P C -1.250 176.081 177.300 0.052 0.000 1.220 290 P CA 0.007 63.125 63.100 0.030 0.000 0.768 290 P CB 1.467 33.171 31.700 0.007 0.000 0.848 291 A N 3.183 126.038 122.820 0.058 0.000 2.566 291 A HA 0.603 4.923 4.320 0.000 0.000 0.292 291 A C -1.168 176.457 177.584 0.067 0.000 1.112 291 A CA -0.660 51.419 52.037 0.070 0.000 0.707 291 A CB 1.465 20.520 19.000 0.092 0.000 1.302 291 A HN 0.269 nan 8.150 nan 0.000 0.409 292 V N 1.686 121.641 119.914 0.068 0.000 2.370 292 V HA 0.373 4.494 4.120 0.000 0.000 0.283 292 V C -0.456 175.684 176.094 0.077 0.000 1.023 292 V CA -0.057 62.279 62.300 0.061 0.000 0.857 292 V CB 0.972 32.822 31.823 0.046 0.000 0.985 292 V HN 0.613 nan 8.190 nan 0.000 0.443 293 I N 4.852 125.468 120.570 0.077 0.000 2.312 293 I HA 0.654 4.824 4.170 0.000 0.000 0.290 293 I C 0.819 176.962 176.117 0.044 0.000 1.008 293 I CA 0.164 61.514 61.300 0.084 0.000 1.226 293 I CB 1.348 39.416 38.000 0.113 0.000 1.371 293 I HN 0.735 nan 8.210 nan 0.000 0.468 294 G N 3.058 111.879 108.800 0.034 0.000 3.211 294 G HA2 0.443 4.403 3.960 0.000 0.000 0.262 294 G HA3 0.443 4.403 3.960 0.000 0.000 0.262 294 G C 0.756 175.636 174.900 -0.034 0.000 1.352 294 G CA -0.298 44.799 45.100 -0.006 0.000 1.004 294 G HN 0.599 nan 8.290 nan 0.000 0.559 295 G N -0.818 107.908 108.800 -0.123 0.000 2.625 295 G HA2 0.288 4.248 3.960 0.000 0.000 0.214 295 G HA3 0.288 4.248 3.960 0.000 0.000 0.214 295 G C 1.039 175.885 174.900 -0.090 0.000 1.132 295 G CA 1.461 46.399 45.100 -0.270 0.000 0.782 295 G HN 1.076 nan 8.290 nan 0.000 0.538 296 A N -0.460 122.378 122.820 0.031 0.000 2.545 296 A HA 0.622 4.942 4.320 0.000 0.000 0.277 296 A C 1.480 179.156 177.584 0.154 0.000 1.301 296 A CA 0.900 52.995 52.037 0.097 0.000 0.935 296 A CB -0.427 18.607 19.000 0.056 0.000 1.093 296 A HN 1.533 nan 8.150 nan 0.000 0.519 297 G N 0.299 109.206 108.800 0.177 0.000 2.509 297 G HA2 -0.196 3.764 3.960 0.000 0.000 0.259 297 G HA3 -0.196 3.764 3.960 0.000 0.000 0.259 297 G C -0.123 174.861 174.900 0.140 0.000 1.169 297 G CA -0.081 45.056 45.100 0.061 0.000 0.953 297 G HN 0.458 nan 8.290 nan 0.000 0.563 298 I N 3.251 123.972 120.570 0.252 0.000 2.389 298 I HA 0.238 4.408 4.170 0.000 0.000 0.295 298 I C 1.151 177.348 176.117 0.134 0.000 1.117 298 I CA 0.302 61.721 61.300 0.197 0.000 1.317 298 I CB -0.412 37.713 38.000 0.209 0.000 1.431 298 I HN 0.514 nan 8.210 nan 0.000 0.521 302 V N 5.836 125.782 119.914 0.053 0.000 2.357 302 V HA 0.433 4.554 4.120 0.000 0.000 0.284 302 V C 0.384 176.511 176.094 0.054 0.000 1.018 302 V CA -0.626 61.713 62.300 0.064 0.000 0.841 302 V CB 1.456 33.318 31.823 0.065 0.000 0.991 302 V HN 0.568 nan 8.190 nan 0.000 0.437 303 I N 4.174 124.781 120.570 0.062 0.000 2.416 303 I HA 0.290 4.460 4.170 0.000 0.000 0.288 303 I C 0.517 176.673 176.117 0.065 0.000 1.051 303 I CA 0.075 61.398 61.300 0.039 0.000 1.375 303 I CB 0.927 38.943 38.000 0.028 0.000 1.407 303 I HN 0.645 nan 8.210 nan 0.000 0.516 304 E N 7.390 127.546 120.200 -0.074 0.000 2.113 304 E HA 0.424 4.774 4.350 0.000 0.000 0.273 304 E C -1.129 175.341 176.600 -0.217 0.000 0.924 304 E CA -0.633 55.563 56.400 -0.339 0.000 0.764 304 E CB 1.022 30.378 29.700 -0.573 0.000 1.104 304 E HN 0.496 nan 8.360 nan 0.000 0.406 305 L N 3.335 124.503 121.223 -0.091 0.000 2.399 305 L HA 0.306 4.646 4.340 0.000 0.000 0.266 305 L C 0.491 177.347 176.870 -0.024 0.000 1.114 305 L CA -0.438 54.370 54.840 -0.053 0.000 0.804 305 L CB 1.005 42.961 42.059 -0.172 0.000 1.146 305 L HN 0.587 nan 8.230 nan 0.000 0.451 306 E N 2.412 122.666 120.200 0.090 0.000 1.802 306 E HA 0.234 4.584 4.350 0.000 0.000 0.265 306 E C -0.726 175.975 176.600 0.168 0.000 1.168 306 E CA -0.286 56.167 56.400 0.087 0.000 1.033 306 E CB 0.147 29.899 29.700 0.087 0.000 1.095 306 E HN 0.342 nan 8.360 nan 0.000 0.436 307 L N 3.278 124.575 121.223 0.122 0.000 2.439 307 L HA 0.113 4.453 4.340 0.000 0.000 0.269 307 L C 0.794 177.731 176.870 0.112 0.000 1.179 307 L CA -0.525 54.404 54.840 0.147 0.000 0.828 307 L CB 0.127 42.241 42.059 0.092 0.000 1.106 307 L HN 0.515 nan 8.230 nan 0.000 0.467 308 N N 0.537 119.306 118.700 0.115 0.000 2.478 308 N HA 0.055 4.796 4.740 0.000 0.000 0.275 308 N C 0.513 176.068 175.510 0.076 0.000 1.221 308 N CA -0.719 52.377 53.050 0.076 0.000 0.979 308 N CB 0.582 39.104 38.487 0.058 0.000 1.202 308 N HN 0.664 nan 8.380 nan 0.000 0.564 309 E N -0.222 120.014 120.200 0.059 0.000 2.068 309 E HA -0.399 3.951 4.350 0.000 0.000 0.207 309 E C 1.185 177.825 176.600 0.067 0.000 1.032 309 E CA 2.123 58.558 56.400 0.058 0.000 0.839 309 E CB -0.130 29.597 29.700 0.044 0.000 0.758 309 E HN 0.743 nan 8.360 nan 0.000 0.457 310 E N 0.578 120.816 120.200 0.064 0.000 2.085 310 E HA -0.227 4.124 4.350 0.000 0.000 0.194 310 E C 1.833 178.485 176.600 0.087 0.000 0.994 310 E CA 2.064 58.505 56.400 0.067 0.000 0.801 310 E CB -0.131 29.605 29.700 0.061 0.000 0.743 310 E HN 0.440 nan 8.360 nan 0.000 0.453 311 E N 0.235 120.497 120.200 0.103 0.000 2.077 311 E HA -0.166 4.184 4.350 0.000 0.000 0.193 311 E C 2.125 178.815 176.600 0.150 0.000 0.989 311 E CA 1.267 57.742 56.400 0.127 0.000 0.800 311 E CB -0.095 29.691 29.700 0.144 0.000 0.746 311 E HN 0.217 nan 8.360 nan 0.000 0.452 312 K N 0.881 121.365 120.400 0.140 0.000 2.147 312 K HA -0.164 4.156 4.320 0.000 0.000 0.205 312 K C 2.158 178.865 176.600 0.178 0.000 1.049 312 K CA 0.926 57.319 56.287 0.178 0.000 0.936 312 K CB -0.055 32.527 32.500 0.136 0.000 0.722 312 K HN -0.014 nan 8.250 nan 0.000 0.446 313 K N 1.437 121.910 120.400 0.121 0.000 2.057 313 K HA -0.169 4.151 4.320 0.000 0.000 0.206 313 K C 1.945 178.593 176.600 0.080 0.000 1.050 313 K CA 1.328 57.666 56.287 0.086 0.000 0.935 313 K CB 0.149 32.687 32.500 0.062 0.000 0.715 313 K HN 0.154 nan 8.250 nan 0.000 0.439 314 Q N -0.592 119.267 119.800 0.097 0.000 2.123 314 Q HA -0.130 4.211 4.340 0.000 0.000 0.199 314 Q C 1.936 177.992 176.000 0.093 0.000 0.966 314 Q CA 1.405 57.255 55.803 0.078 0.000 0.845 314 Q CB -0.132 28.655 28.738 0.082 0.000 0.907 314 Q HN 0.321 nan 8.270 nan 0.000 0.439 315 F N 1.634 121.582 119.950 -0.004 0.000 2.146 315 F HA -0.236 4.291 4.527 0.000 0.000 0.298 315 F C 2.452 178.237 175.800 -0.025 0.000 1.096 315 F CA 1.357 59.339 58.000 -0.029 0.000 1.275 315 F CB 0.166 39.145 39.000 -0.034 0.000 1.008 315 F HN 0.010 nan 8.300 nan 0.000 0.480 316 Q N 1.139 120.955 119.800 0.026 0.000 2.170 316 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 316 Q C 1.909 177.836 176.000 -0.121 0.000 0.976 316 Q CA 1.787 57.554 55.803 -0.059 0.000 0.858 316 Q CB -0.254 28.510 28.738 0.043 0.000 0.907 316 Q HN 0.390 nan 8.270 nan 0.000 0.433 317 K N -0.997 119.352 120.400 -0.086 0.000 2.103 317 K HA -0.014 4.306 4.320 0.000 0.000 0.204 317 K C 2.266 178.784 176.600 -0.136 0.000 1.052 317 K CA 1.034 57.271 56.287 -0.083 0.000 0.945 317 K CB -0.142 32.330 32.500 -0.046 0.000 0.722 317 K HN 0.072 nan 8.250 nan 0.000 0.443 318 S N 0.525 116.104 115.700 -0.201 0.000 2.368 318 S HA -0.091 4.379 4.470 0.000 0.000 0.224 318 S C 1.961 176.375 174.600 -0.311 0.000 1.029 318 S CA 0.823 58.875 58.200 -0.246 0.000 0.988 318 S CB -0.043 62.979 63.200 -0.296 0.000 0.838 318 S HN 0.038 nan 8.310 nan 0.000 0.462 319 V N 2.313 121.957 119.914 -0.450 0.000 2.343 319 V HA -0.156 3.965 4.120 0.000 0.000 0.247 319 V C 2.082 178.061 176.094 -0.191 0.000 1.051 319 V CA 1.971 64.049 62.300 -0.371 0.000 1.036 319 V CB -0.653 30.937 31.823 -0.388 0.000 0.654 319 V HN 0.462 nan 8.190 nan 0.000 0.451 320 D N -0.216 120.094 120.400 -0.150 0.000 2.144 320 D HA -0.181 4.460 4.640 0.000 0.000 0.199 320 D C 1.900 178.151 176.300 -0.082 0.000 0.984 320 D CA 1.607 55.551 54.000 -0.093 0.000 0.834 320 D CB -0.295 40.463 40.800 -0.070 0.000 0.955 320 D HN 0.486 nan 8.370 nan 0.000 0.465 321 D N 0.314 120.658 120.400 -0.094 0.000 2.097 321 D HA -0.133 4.507 4.640 0.000 0.000 0.195 321 D C 1.987 178.246 176.300 -0.069 0.000 0.989 321 D CA 0.574 54.528 54.000 -0.077 0.000 0.827 321 D CB -0.034 40.717 40.800 -0.082 0.000 0.966 321 D HN -0.024 nan 8.370 nan 0.000 0.456 322 V N -0.103 119.764 119.914 -0.079 0.000 2.548 322 V HA -0.135 3.986 4.120 0.000 0.000 0.249 322 V C 2.152 178.223 176.094 -0.039 0.000 1.055 322 V CA 1.279 63.547 62.300 -0.054 0.000 1.065 322 V CB -0.282 31.510 31.823 -0.052 0.000 0.681 322 V HN 0.287 nan 8.190 nan 0.000 0.462 323 M N -0.013 119.557 119.600 -0.050 0.000 2.132 323 M HA -0.019 4.461 4.480 0.000 0.000 0.263 323 M C 2.023 178.307 176.300 -0.026 0.000 1.065 323 M CA 1.692 56.973 55.300 -0.032 0.000 1.122 323 M CB -0.559 32.017 32.600 -0.039 0.000 1.365 323 M HN 0.411 nan 8.290 nan 0.000 0.411 324 A N 0.999 123.799 122.820 -0.034 0.000 2.207 324 A HA -0.124 4.196 4.320 0.000 0.000 0.205 324 A C 0.917 178.485 177.584 -0.026 0.000 1.310 324 A CA 0.563 52.582 52.037 -0.029 0.000 0.926 324 A CB -1.131 17.849 19.000 -0.034 0.000 0.778 324 A HN 0.623 nan 8.150 nan 0.000 0.497 325 N N 0.083 118.777 118.700 -0.010 0.000 1.925 325 N HA -0.353 4.387 4.740 0.000 0.000 0.169 325 N C 1.313 176.823 175.510 -0.001 0.000 0.576 325 N CA 2.487 55.538 53.050 0.002 0.000 1.243 325 N CB -0.651 37.848 38.487 0.020 0.000 0.806 325 N HN 0.842 nan 8.380 nan 0.000 1.189 326 K N 0.436 120.833 120.400 -0.005 0.000 2.097 326 K HA 0.060 4.381 4.320 0.000 0.000 0.205 326 K C 2.051 178.644 176.600 -0.011 0.000 1.050 326 K CA 1.445 57.728 56.287 -0.006 0.000 0.938 326 K CB -0.184 32.311 32.500 -0.008 0.000 0.718 326 K HN 0.280 nan 8.250 nan 0.000 0.442 327 A N 0.590 123.401 122.820 -0.017 0.000 1.902 327 A HA -0.108 4.212 4.320 0.000 0.000 0.217 327 A C 2.222 179.792 177.584 -0.022 0.000 1.181 327 A CA 1.659 53.684 52.037 -0.021 0.000 0.623 327 A CB -0.676 18.308 19.000 -0.026 0.000 0.818 327 A HN 0.167 nan 8.150 nan 0.000 0.443 328 V N -0.141 119.760 119.914 -0.020 0.000 2.343 328 V HA -0.258 3.863 4.120 0.000 0.000 0.247 328 V C 3.038 179.121 176.094 -0.018 0.000 1.051 328 V CA 2.001 64.288 62.300 -0.021 0.000 1.036 328 V CB -1.224 30.588 31.823 -0.019 0.000 0.654 328 V HN 0.619 nan 8.190 nan 0.000 0.451 329 A N -0.149 122.665 122.820 -0.011 0.000 1.930 329 A HA -0.045 4.275 4.320 0.000 0.000 0.217 329 A C 2.418 179.995 177.584 -0.011 0.000 1.175 329 A CA 1.893 53.926 52.037 -0.008 0.000 0.627 329 A CB -0.706 18.294 19.000 0.000 0.000 0.815 329 A HN 0.556 nan 8.150 nan 0.000 0.443 330 A N -0.342 122.470 122.820 -0.013 0.000 1.902 330 A HA -0.005 4.315 4.320 0.000 0.000 0.217 330 A C 2.016 179.589 177.584 -0.019 0.000 1.181 330 A CA 1.461 53.489 52.037 -0.015 0.000 0.623 330 A CB -0.520 18.471 19.000 -0.016 0.000 0.818 330 A HN 0.454 nan 8.150 nan 0.000 0.443 331 L N -0.586 120.623 121.223 -0.023 0.000 2.554 331 L HA 0.036 4.377 4.340 0.000 0.000 0.226 331 L C 1.272 178.125 176.870 -0.028 0.000 1.137 331 L CA -0.112 54.711 54.840 -0.029 0.000 0.863 331 L CB -0.195 41.842 42.059 -0.037 0.000 0.985 331 L HN 0.491 nan 8.230 nan 0.000 0.451 332 Q N 1.011 120.797 119.800 -0.024 0.000 2.337 332 Q HA 0.301 4.641 4.340 0.000 0.000 0.270 332 Q C 0.194 176.182 176.000 -0.021 0.000 1.002 332 Q CA -0.324 55.465 55.803 -0.023 0.000 0.888 332 Q CB 1.148 29.874 28.738 -0.019 0.000 1.222 332 Q HN 0.310 nan 8.270 nan 0.000 0.400 333 A N 5.362 128.170 122.820 -0.021 0.000 2.445 333 A HA 0.322 4.642 4.320 0.000 0.000 0.242 333 A C -1.975 175.599 177.584 -0.017 0.000 1.075 333 A CA -1.054 50.972 52.037 -0.018 0.000 0.777 333 A CB -0.310 18.680 19.000 -0.017 0.000 1.013 333 A HN 0.658 nan 8.150 nan 0.000 0.493 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 334 P CB 0.000 31.693 31.700 -0.012 0.000 0.726