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 1jg3_1_A DATA FIRST_RESID 14 DATA SEQUENCE EKELYEKWMR TVEMLKAEGI IRSKEVERAF LKYPRYLSVE DKYKKYAHID DATA SEQUENCE EPLPIPAGQT VSAPHMVAIM LEIANLKPGM NILEVGTGSG WNAALISEIV DATA SEQUENCE KTDVYTIERI PELVEFAKRN LERAGVKNVH VILGDGSKGF PPKAPYDVII DATA SEQUENCE VTAGAPKIPE PLIEQLKIGG KLIIPVGSYH LWQELLEVRK TKDGIKIKNH DATA SEQUENCE GGVAFVPLIG EYGWK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.532 176.600 -0.113 0.000 1.382 14 E CA 0.000 56.280 56.400 -0.199 0.000 0.976 14 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 15 K N 1.972 122.346 120.400 -0.043 0.000 2.103 15 K HA -0.138 4.182 4.320 0.000 0.000 0.207 15 K C 1.974 178.597 176.600 0.040 0.000 1.048 15 K CA 1.830 58.133 56.287 0.026 0.000 0.930 15 K CB -0.097 32.409 32.500 0.011 0.000 0.716 15 K HN 0.074 nan 8.250 nan 0.000 0.444 16 E N 0.892 121.073 120.200 -0.032 0.000 2.051 16 E HA -0.114 4.236 4.350 0.000 0.000 0.192 16 E C 1.707 178.265 176.600 -0.070 0.000 0.991 16 E CA 1.215 57.584 56.400 -0.052 0.000 0.799 16 E CB -0.288 29.360 29.700 -0.087 0.000 0.748 16 E HN 0.217 nan 8.360 nan 0.000 0.449 17 L N -0.398 120.732 121.223 -0.156 0.000 2.042 17 L HA -0.196 4.144 4.340 0.000 0.000 0.210 17 L C 2.407 179.304 176.870 0.044 0.000 1.076 17 L CA 1.582 56.285 54.840 -0.228 0.000 0.749 17 L CB -0.571 41.052 42.059 -0.726 0.000 0.893 17 L HN 0.271 nan 8.230 nan 0.000 0.432 18 Y N 0.813 121.129 120.300 0.027 0.000 2.242 18 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 18 Y C 2.499 178.548 175.900 0.248 0.000 1.137 18 Y CA 1.436 59.705 58.100 0.283 0.000 1.181 18 Y CB -0.039 38.559 38.460 0.229 0.000 0.989 18 Y HN 0.195 nan 8.280 nan 0.000 0.527 19 E N -0.184 120.113 120.200 0.163 0.000 2.110 19 E HA -0.204 4.146 4.350 0.000 0.000 0.193 19 E C 2.038 178.649 176.600 0.018 0.000 0.988 19 E CA 1.246 57.687 56.400 0.067 0.000 0.804 19 E CB -0.081 29.654 29.700 0.057 0.000 0.745 19 E HN 0.469 nan 8.360 nan 0.000 0.458 20 K N 0.299 120.709 120.400 0.016 0.000 2.097 20 K HA -0.139 4.182 4.320 0.000 0.000 0.205 20 K C 1.923 178.610 176.600 0.145 0.000 1.050 20 K CA 0.922 57.202 56.287 -0.013 0.000 0.938 20 K CB -0.190 32.162 32.500 -0.247 0.000 0.718 20 K HN 0.344 nan 8.250 nan 0.000 0.442 21 W N 1.553 122.838 121.300 -0.025 0.000 2.358 21 W HA -0.171 4.489 4.660 0.000 0.000 0.303 21 W C 1.697 178.168 176.519 -0.079 0.000 1.208 21 W CA 1.072 58.411 57.345 -0.010 0.000 1.274 21 W CB -0.016 29.419 29.460 -0.041 0.000 1.138 21 W HN 0.043 nan 8.180 nan 0.000 0.515 22 M N 0.104 119.589 119.600 -0.192 0.000 2.213 22 M HA -0.226 4.254 4.480 0.000 0.000 0.263 22 M C 2.091 178.281 176.300 -0.182 0.000 1.062 22 M CA 1.637 56.790 55.300 -0.246 0.000 1.105 22 M CB -0.653 31.850 32.600 -0.161 0.000 1.385 22 M HN -0.134 nan 8.290 nan 0.000 0.417 23 R N 0.359 120.795 120.500 -0.106 0.000 2.075 23 R HA -0.074 4.266 4.340 0.000 0.000 0.232 23 R C 1.935 178.174 176.300 -0.101 0.000 1.126 23 R CA 1.982 58.042 56.100 -0.066 0.000 0.963 23 R CB -0.831 29.465 30.300 -0.007 0.000 0.858 23 R HN 0.240 nan 8.270 nan 0.000 0.435 24 T N -0.148 114.316 114.554 -0.149 0.000 2.708 24 T HA -0.111 4.239 4.350 0.000 0.000 0.266 24 T C 1.792 176.309 174.700 -0.304 0.000 1.037 24 T CA 1.609 63.584 62.100 -0.209 0.000 1.146 24 T CB -0.315 68.366 68.868 -0.312 0.000 0.865 24 T HN 0.016 nan 8.240 nan 0.000 0.435 25 V N 1.444 121.086 119.914 -0.455 0.000 2.295 25 V HA -0.172 3.949 4.120 0.000 0.000 0.246 25 V C 2.613 178.579 176.094 -0.213 0.000 1.049 25 V CA 1.983 64.068 62.300 -0.359 0.000 1.024 25 V CB -0.651 30.964 31.823 -0.347 0.000 0.648 25 V HN 0.418 nan 8.190 nan 0.000 0.447 26 E N 0.111 120.212 120.200 -0.164 0.000 2.085 26 E HA -0.269 4.081 4.350 0.000 0.000 0.194 26 E C 2.175 178.721 176.600 -0.089 0.000 0.994 26 E CA 1.993 58.331 56.400 -0.104 0.000 0.801 26 E CB -0.410 29.245 29.700 -0.075 0.000 0.743 26 E HN 0.517 nan 8.360 nan 0.000 0.453 27 M N -0.243 119.304 119.600 -0.088 0.000 2.065 27 M HA -0.190 4.290 4.480 0.000 0.000 0.259 27 M C 2.010 178.269 176.300 -0.069 0.000 1.069 27 M CA 1.606 56.869 55.300 -0.061 0.000 1.110 27 M CB -0.181 32.392 32.600 -0.044 0.000 1.328 27 M HN 0.232 nan 8.290 nan 0.000 0.405 28 L N 0.064 121.230 121.223 -0.097 0.000 2.079 28 L HA -0.259 4.081 4.340 0.000 0.000 0.210 28 L C 2.439 179.245 176.870 -0.105 0.000 1.081 28 L CA 1.431 56.211 54.840 -0.101 0.000 0.752 28 L CB -0.717 41.244 42.059 -0.164 0.000 0.896 28 L HN 0.348 nan 8.230 nan 0.000 0.433 29 K N -0.026 120.306 120.400 -0.113 0.000 2.103 29 K HA -0.054 4.266 4.320 0.000 0.000 0.204 29 K C 2.248 178.811 176.600 -0.062 0.000 1.052 29 K CA 1.180 57.412 56.287 -0.091 0.000 0.945 29 K CB -0.179 32.269 32.500 -0.087 0.000 0.722 29 K HN 0.252 nan 8.250 nan 0.000 0.443 30 A N 1.948 124.735 122.820 -0.056 0.000 1.930 30 A HA -0.167 4.153 4.320 0.000 0.000 0.217 30 A C 1.682 179.245 177.584 -0.035 0.000 1.175 30 A CA 1.313 53.326 52.037 -0.040 0.000 0.627 30 A CB -0.261 18.718 19.000 -0.035 0.000 0.815 30 A HN 0.299 nan 8.150 nan 0.000 0.443 31 E N -1.371 118.805 120.200 -0.040 0.000 2.502 31 E HA 0.232 4.583 4.350 0.000 0.000 0.194 31 E C 1.071 177.653 176.600 -0.032 0.000 1.062 31 E CA 0.244 56.623 56.400 -0.034 0.000 0.867 31 E CB -0.136 29.542 29.700 -0.037 0.000 0.888 31 E HN 0.738 nan 8.360 nan 0.000 0.510 32 G N 1.383 110.160 108.800 -0.037 0.000 2.143 32 G HA2 -0.254 3.707 3.960 0.000 0.000 0.248 32 G HA3 -0.254 3.707 3.960 0.000 0.000 0.248 32 G C 0.811 175.690 174.900 -0.035 0.000 0.991 32 G CA 0.283 45.363 45.100 -0.033 0.000 0.689 32 G HN 0.212 nan 8.290 nan 0.000 0.522 33 I N 0.055 120.597 120.570 -0.046 0.000 2.296 33 I HA 0.202 4.373 4.170 0.000 0.000 0.242 33 I C 1.832 177.897 176.117 -0.087 0.000 1.087 33 I CA 0.763 62.038 61.300 -0.043 0.000 1.393 33 I CB -0.600 37.386 38.000 -0.024 0.000 1.093 33 I HN 0.215 nan 8.210 nan 0.000 0.421 34 I N 2.341 122.828 120.570 -0.139 0.000 2.312 34 I HA 0.062 4.232 4.170 0.000 0.000 0.291 34 I C 1.025 177.072 176.117 -0.117 0.000 1.031 34 I CA -0.053 61.132 61.300 -0.192 0.000 1.293 34 I CB 0.755 38.575 38.000 -0.300 0.000 1.403 34 I HN 0.229 nan 8.210 nan 0.000 0.484 35 R N 3.022 123.470 120.500 -0.088 0.000 2.521 35 R HA 0.205 4.545 4.340 0.000 0.000 0.289 35 R C 0.134 176.409 176.300 -0.042 0.000 0.936 35 R CA -0.265 55.803 56.100 -0.054 0.000 1.089 35 R CB -0.125 30.154 30.300 -0.035 0.000 1.348 35 R HN 0.479 nan 8.270 nan 0.000 0.536 36 S N -0.417 115.255 115.700 -0.046 0.000 2.568 36 S HA 0.457 4.927 4.470 0.000 0.000 0.302 36 S C 0.263 174.849 174.600 -0.023 0.000 1.082 36 S CA -0.975 57.209 58.200 -0.026 0.000 1.009 36 S CB 2.474 65.665 63.200 -0.016 0.000 1.069 36 S HN 0.119 nan 8.310 nan 0.000 0.500 37 K N 0.909 121.305 120.400 -0.007 0.000 2.057 37 K HA -0.110 4.210 4.320 0.000 0.000 0.207 37 K C 1.683 178.293 176.600 0.017 0.000 1.049 37 K CA 1.862 58.151 56.287 0.003 0.000 0.931 37 K CB -0.250 32.255 32.500 0.008 0.000 0.714 37 K HN 0.687 nan 8.250 nan 0.000 0.440 38 E N 0.590 120.802 120.200 0.020 0.000 2.058 38 E HA -0.162 4.188 4.350 0.000 0.000 0.194 38 E C 1.993 178.628 176.600 0.058 0.000 0.997 38 E CA 1.206 57.628 56.400 0.037 0.000 0.801 38 E CB -0.377 29.342 29.700 0.032 0.000 0.746 38 E HN 0.004 nan 8.360 nan 0.000 0.450 39 V N 1.009 120.945 119.914 0.036 0.000 2.427 39 V HA -0.220 3.900 4.120 0.000 0.000 0.248 39 V C 2.339 178.469 176.094 0.061 0.000 1.051 39 V CA 1.869 64.200 62.300 0.052 0.000 1.048 39 V CB -0.415 31.382 31.823 -0.044 0.000 0.666 39 V HN 0.278 nan 8.190 nan 0.000 0.456 40 E N 0.557 120.756 120.200 -0.002 0.000 2.051 40 E HA -0.277 4.073 4.350 0.000 0.000 0.192 40 E C 2.447 179.127 176.600 0.134 0.000 0.991 40 E CA 1.468 57.875 56.400 0.012 0.000 0.799 40 E CB -0.097 29.592 29.700 -0.018 0.000 0.748 40 E HN 0.508 nan 8.360 nan 0.000 0.449 41 R N 0.253 120.818 120.500 0.109 0.000 2.091 41 R HA -0.167 4.173 4.340 0.000 0.000 0.238 41 R C 2.194 178.590 176.300 0.161 0.000 1.136 41 R CA 1.522 57.691 56.100 0.116 0.000 0.959 41 R CB -0.340 30.003 30.300 0.072 0.000 0.856 41 R HN 0.184 nan 8.270 nan 0.000 0.437 42 A N 0.310 123.251 122.820 0.202 0.000 1.877 42 A HA -0.137 4.184 4.320 0.000 0.000 0.216 42 A C 1.969 179.766 177.584 0.354 0.000 1.186 42 A CA 1.233 53.414 52.037 0.240 0.000 0.620 42 A CB -0.748 18.394 19.000 0.236 0.000 0.822 42 A HN 0.400 nan 8.150 nan 0.000 0.443 43 F N 0.072 120.159 119.950 0.228 0.000 2.134 43 F HA -0.106 4.421 4.527 0.000 0.000 0.299 43 F C 2.103 178.253 175.800 0.582 0.000 1.097 43 F CA 1.316 59.584 58.000 0.446 0.000 1.264 43 F CB -0.418 38.782 39.000 0.333 0.000 1.001 43 F HN 0.089 nan 8.300 nan 0.000 0.479 44 L N -0.625 120.919 121.223 0.536 0.000 2.217 44 L HA -0.169 4.171 4.340 0.000 0.000 0.211 44 L C 2.343 179.444 176.870 0.384 0.000 1.107 44 L CA 1.122 56.249 54.840 0.478 0.000 0.783 44 L CB -0.487 41.762 42.059 0.317 0.000 0.919 44 L HN 0.084 nan 8.230 nan 0.000 0.442 45 K N -0.281 120.211 120.400 0.154 0.000 2.137 45 K HA -0.087 4.233 4.320 0.000 0.000 0.202 45 K C -0.209 176.180 176.600 -0.352 0.000 1.052 45 K CA 0.833 57.014 56.287 -0.176 0.000 0.961 45 K CB 0.293 32.556 32.500 -0.395 0.000 0.741 45 K HN 0.078 nan 8.250 nan 0.000 0.452 46 Y N 1.980 122.353 120.300 0.122 0.000 2.863 46 Y HA 0.328 4.878 4.550 0.000 0.000 0.348 46 Y C -2.428 173.432 175.900 -0.067 0.000 1.028 46 Y CA -3.480 54.627 58.100 0.012 0.000 1.213 46 Y CB 0.811 39.291 38.460 0.034 0.000 1.120 46 Y HN 0.079 nan 8.280 nan 0.000 0.598 47 P HA 0.059 nan 4.420 nan 0.000 0.269 47 P C 0.789 177.265 177.300 -1.374 0.000 1.215 47 P CA -0.157 62.154 63.100 -1.315 0.000 0.780 47 P CB 1.382 32.259 31.700 -1.372 0.000 0.898 48 R N 2.228 121.555 120.500 -1.956 0.000 2.152 48 R HA -0.182 4.158 4.340 0.000 0.000 0.232 48 R C 2.145 177.868 176.300 -0.961 0.000 1.117 48 R CA 1.486 56.514 56.100 -1.787 0.000 0.981 48 R CB -0.788 28.415 30.300 -1.830 0.000 0.870 48 R HN 0.563 nan 8.270 nan 0.000 0.451 49 Y N -0.964 118.944 120.300 -0.654 0.000 2.403 49 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 49 Y C 1.437 177.189 175.900 -0.246 0.000 1.143 49 Y CA 0.659 58.561 58.100 -0.330 0.000 1.257 49 Y CB -0.626 37.708 38.460 -0.210 0.000 0.984 49 Y HN -0.007 nan 8.280 nan 0.000 0.550 50 L N -0.250 120.661 121.223 -0.521 0.000 2.376 50 L HA -0.066 4.274 4.340 0.000 0.000 0.219 50 L C 1.548 178.286 176.870 -0.219 0.000 1.133 50 L CA 1.166 55.838 54.840 -0.280 0.000 0.816 50 L CB -0.299 41.553 42.059 -0.346 0.000 0.933 50 L HN 0.206 nan 8.230 nan 0.000 0.449 51 S N -1.115 114.417 115.700 -0.280 0.000 2.539 51 S HA 0.157 4.627 4.470 0.000 0.000 0.221 51 S C 0.236 174.789 174.600 -0.079 0.000 0.987 51 S CA -0.350 57.716 58.200 -0.224 0.000 0.929 51 S CB 0.454 63.538 63.200 -0.195 0.000 0.832 51 S HN 0.195 nan 8.310 nan 0.000 0.492 52 V N -0.672 119.240 119.914 -0.004 0.000 2.919 52 V HA 0.592 4.712 4.120 0.000 0.000 0.316 52 V C -0.443 175.803 176.094 0.253 0.000 1.077 52 V CA -1.347 61.066 62.300 0.188 0.000 0.977 52 V CB 1.294 33.194 31.823 0.130 0.000 1.039 52 V HN 0.123 nan 8.190 nan 0.000 0.441 53 E N 1.350 121.771 120.200 0.368 0.000 2.418 53 E HA 0.044 4.395 4.350 0.000 0.000 0.261 53 E C 0.210 176.888 176.600 0.130 0.000 1.070 53 E CA 0.027 56.578 56.400 0.252 0.000 0.931 53 E CB 0.509 30.331 29.700 0.204 0.000 0.954 53 E HN 0.749 nan 8.360 nan 0.000 0.439 54 D N 2.157 122.589 120.400 0.053 0.000 2.133 54 D HA -0.238 4.402 4.640 0.000 0.000 0.192 54 D C 1.672 177.942 176.300 -0.049 0.000 1.001 54 D CA 1.674 55.675 54.000 0.001 0.000 0.844 54 D CB -0.130 40.658 40.800 -0.020 0.000 0.944 54 D HN 0.521 nan 8.370 nan 0.000 0.447 55 K N -0.287 120.029 120.400 -0.141 0.000 2.519 55 K HA -0.150 4.171 4.320 0.000 0.000 0.196 55 K C 0.889 177.357 176.600 -0.220 0.000 1.041 55 K CA 1.035 57.174 56.287 -0.246 0.000 0.954 55 K CB -0.162 32.100 32.500 -0.396 0.000 0.774 55 K HN 0.216 nan 8.250 nan 0.000 0.480 56 Y N 0.942 121.298 120.300 0.093 0.000 2.500 56 Y HA 0.287 4.837 4.550 0.000 0.000 0.246 56 Y C 1.265 177.224 175.900 0.097 0.000 1.146 56 Y CA -0.780 57.428 58.100 0.181 0.000 1.230 56 Y CB 0.626 39.176 38.460 0.151 0.000 1.214 56 Y HN -0.059 nan 8.280 nan 0.000 0.526 57 K N 1.048 121.530 120.400 0.136 0.000 2.209 57 K HA -0.178 4.142 4.320 0.000 0.000 0.204 57 K C 1.717 178.320 176.600 0.006 0.000 1.048 57 K CA 1.548 57.877 56.287 0.070 0.000 0.940 57 K CB -0.073 32.431 32.500 0.006 0.000 0.729 57 K HN 0.436 nan 8.250 nan 0.000 0.451 58 K N -0.453 119.864 120.400 -0.137 0.000 2.504 58 K HA -0.096 4.224 4.320 0.000 0.000 0.195 58 K C 0.624 177.124 176.600 -0.166 0.000 1.036 58 K CA 1.083 57.220 56.287 -0.249 0.000 0.984 58 K CB 0.044 32.273 32.500 -0.452 0.000 0.788 58 K HN 0.149 nan 8.250 nan 0.000 0.488 59 Y N 0.080 120.502 120.300 0.203 0.000 2.481 59 Y HA 0.393 4.943 4.550 -0.000 0.000 0.247 59 Y C 2.227 178.160 175.900 0.055 0.000 1.151 59 Y CA -0.392 57.780 58.100 0.119 0.000 1.238 59 Y CB 0.290 38.796 38.460 0.076 0.000 1.179 59 Y HN 0.103 nan 8.280 nan 0.000 0.524 60 A N 0.714 123.685 122.820 0.252 0.000 2.032 60 A HA -0.250 4.070 4.320 0.000 0.000 0.221 60 A C 1.974 179.707 177.584 0.249 0.000 1.165 60 A CA 2.270 54.390 52.037 0.139 0.000 0.645 60 A CB -0.922 18.122 19.000 0.072 0.000 0.807 60 A HN 0.669 nan 8.150 nan 0.000 0.453 61 H N -1.189 118.042 119.070 0.267 0.000 2.512 61 H HA 0.225 4.781 4.556 -0.000 0.000 0.279 61 H C 0.684 176.158 175.328 0.243 0.000 0.999 61 H CA 0.060 56.329 56.048 0.367 0.000 1.283 61 H CB -0.802 29.125 29.762 0.275 0.000 1.421 61 H HN 0.420 nan 8.280 nan 0.000 0.554 62 I N 2.855 123.149 120.570 -0.459 0.000 2.618 62 I HA -0.125 4.045 4.170 0.000 0.000 0.284 62 I C 0.473 176.570 176.117 -0.032 0.000 1.146 62 I CA 0.232 61.365 61.300 -0.277 0.000 1.425 62 I CB 0.417 38.282 38.000 -0.225 0.000 1.383 62 I HN 0.037 nan 8.210 nan 0.000 0.562 63 D N 7.415 127.830 120.400 0.026 0.000 2.767 63 D HA 0.076 4.716 4.640 0.000 0.000 0.231 63 D C -0.261 176.111 176.300 0.120 0.000 1.105 63 D CA 0.077 54.147 54.000 0.117 0.000 1.024 63 D CB -0.066 40.839 40.800 0.175 0.000 1.123 63 D HN 0.629 nan 8.370 nan 0.000 0.470 64 E N -0.469 119.751 120.200 0.034 0.000 2.423 64 E HA 0.495 4.845 4.350 0.000 0.000 0.280 64 E C -3.024 173.533 176.600 -0.072 0.000 1.030 64 E CA -2.014 54.380 56.400 -0.010 0.000 0.812 64 E CB 1.442 31.132 29.700 -0.017 0.000 1.313 64 E HN -0.115 nan 8.360 nan 0.000 0.456 65 P HA 0.201 nan 4.420 nan 0.000 0.274 65 P C -0.615 176.587 177.300 -0.164 0.000 1.231 65 P CA -0.248 62.768 63.100 -0.139 0.000 0.790 65 P CB 0.914 32.507 31.700 -0.179 0.000 0.951 66 L N 2.274 123.384 121.223 -0.188 0.000 2.323 66 L HA 0.530 4.870 4.340 0.000 0.000 0.265 66 L C -2.410 174.254 176.870 -0.344 0.000 1.012 66 L CA -2.837 51.827 54.840 -0.295 0.000 0.820 66 L CB 2.183 44.077 42.059 -0.276 0.000 1.334 66 L HN 0.139 nan 8.230 nan 0.000 0.427 67 P HA 0.316 nan 4.420 nan 0.000 0.274 67 P C -1.127 175.978 177.300 -0.325 0.000 1.231 67 P CA -0.115 62.734 63.100 -0.419 0.000 0.790 67 P CB 0.671 32.098 31.700 -0.455 0.000 0.951 68 I N -2.389 118.071 120.570 -0.184 0.000 3.174 68 I HA 0.683 4.853 4.170 0.000 0.000 0.313 68 I C -2.895 173.071 176.117 -0.251 0.000 1.155 68 I CA -3.498 57.684 61.300 -0.198 0.000 0.977 68 I CB 1.808 39.733 38.000 -0.126 0.000 1.248 68 I HN 0.050 nan 8.210 nan 0.000 0.453 69 P HA 0.086 nan 4.420 nan 0.000 0.270 69 P C 0.159 177.342 177.300 -0.193 0.000 1.221 69 P CA 1.067 63.974 63.100 -0.322 0.000 0.788 69 P CB 0.424 31.838 31.700 -0.477 0.000 0.904 70 A N 1.265 124.013 122.820 -0.121 0.000 2.860 70 A HA -0.021 4.299 4.320 0.000 0.000 0.267 70 A C 1.401 178.950 177.584 -0.058 0.000 1.421 70 A CA 1.445 53.438 52.037 -0.073 0.000 0.831 70 A CB -2.457 16.506 19.000 -0.061 0.000 1.041 70 A HN 1.178 nan 8.150 nan 0.000 0.623 71 G N -2.903 105.859 108.800 -0.063 0.000 2.155 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 71 G C 0.055 174.919 174.900 -0.059 0.000 0.983 71 G CA 1.215 46.283 45.100 -0.054 0.000 0.676 71 G HN 1.293 nan 8.290 nan 0.000 0.528 72 Q N -0.241 119.518 119.800 -0.068 0.000 2.293 72 Q HA 0.803 5.143 4.340 0.000 0.000 0.216 72 Q C 0.635 176.587 176.000 -0.079 0.000 1.003 72 Q CA 0.362 56.131 55.803 -0.056 0.000 0.995 72 Q CB 1.289 30.008 28.738 -0.031 0.000 1.172 72 Q HN 0.819 nan 8.270 nan 0.000 0.518 73 T N -3.750 110.767 114.554 -0.062 0.000 2.864 73 T HA 0.584 4.934 4.350 0.000 0.000 0.299 73 T C -0.919 173.761 174.700 -0.033 0.000 1.166 73 T CA -0.841 61.207 62.100 -0.087 0.000 1.007 73 T CB 1.279 70.074 68.868 -0.122 0.000 1.219 73 T HN 0.320 nan 8.240 nan 0.000 0.506 74 V N 1.641 121.532 119.914 -0.038 0.000 2.427 74 V HA 0.603 4.723 4.120 0.000 0.000 0.286 74 V C 0.297 176.397 176.094 0.010 0.000 1.034 74 V CA -0.294 62.029 62.300 0.038 0.000 0.893 74 V CB 1.299 33.140 31.823 0.029 0.000 0.982 74 V HN 1.169 nan 8.190 nan 0.000 0.452 75 S N 4.896 120.638 115.700 0.070 0.000 2.576 75 S HA 0.492 4.962 4.470 0.000 0.000 0.272 75 S C 0.416 175.037 174.600 0.034 0.000 1.352 75 S CA 0.090 58.279 58.200 -0.018 0.000 1.021 75 S CB 0.956 64.162 63.200 0.009 0.000 0.887 75 S HN 1.390 nan 8.310 nan 0.000 0.542 76 A N 2.605 125.348 122.820 -0.128 0.000 2.462 76 A HA 0.361 4.681 4.320 0.000 0.000 0.243 76 A C -1.425 176.159 177.584 -0.000 0.000 1.076 76 A CA -1.249 50.703 52.037 -0.141 0.000 0.773 76 A CB -0.445 18.316 19.000 -0.399 0.000 1.010 76 A HN 0.541 nan 8.150 nan 0.000 0.493 77 P HA -0.269 nan 4.420 nan 0.000 0.216 77 P C 1.288 178.814 177.300 0.377 0.000 1.154 77 P CA 2.124 65.566 63.100 0.569 0.000 0.865 77 P CB -0.227 31.801 31.700 0.546 0.000 0.789 78 H N -1.713 117.500 119.070 0.238 0.000 2.387 78 H HA -0.077 4.479 4.556 0.000 0.000 0.299 78 H C 1.873 177.281 175.328 0.134 0.000 1.090 78 H CA 1.442 57.569 56.048 0.132 0.000 1.332 78 H CB -0.957 28.846 29.762 0.067 0.000 1.386 78 H HN 0.059 nan 8.280 nan 0.000 0.516 79 M N 1.617 121.078 119.600 -0.231 0.000 2.132 79 M HA -0.050 4.430 4.480 0.000 0.000 0.263 79 M C 2.281 178.651 176.300 0.117 0.000 1.065 79 M CA 0.972 56.278 55.300 0.011 0.000 1.122 79 M CB -0.594 31.921 32.600 -0.141 0.000 1.365 79 M HN 0.129 nan 8.290 nan 0.000 0.411 80 V N 0.434 120.428 119.914 0.133 0.000 2.343 80 V HA -0.247 3.874 4.120 0.000 0.000 0.247 80 V C 2.559 178.759 176.094 0.175 0.000 1.051 80 V CA 1.796 64.165 62.300 0.115 0.000 1.036 80 V CB -1.672 30.122 31.823 -0.048 0.000 0.654 80 V HN 0.615 nan 8.190 nan 0.000 0.451 81 A N -0.124 122.856 122.820 0.266 0.000 1.877 81 A HA -0.180 4.140 4.320 0.000 0.000 0.216 81 A C 2.195 179.793 177.584 0.023 0.000 1.186 81 A CA 1.923 53.996 52.037 0.061 0.000 0.620 81 A CB -0.550 18.348 19.000 -0.171 0.000 0.822 81 A HN 0.483 nan 8.150 nan 0.000 0.443 82 I N -0.757 119.851 120.570 0.063 0.000 2.163 82 I HA -0.350 3.820 4.170 0.000 0.000 0.243 82 I C 2.752 178.869 176.117 -0.000 0.000 1.085 82 I CA 1.934 63.259 61.300 0.041 0.000 1.347 82 I CB -0.304 37.754 38.000 0.098 0.000 1.044 82 I HN 0.369 nan 8.210 nan 0.000 0.408 83 M N -0.245 119.371 119.600 0.026 0.000 2.175 83 M HA -0.183 4.297 4.480 0.000 0.000 0.264 83 M C 2.270 178.557 176.300 -0.021 0.000 1.063 83 M CA 1.630 56.923 55.300 -0.011 0.000 1.119 83 M CB -0.235 32.380 32.600 0.026 0.000 1.377 83 M HN 0.239 nan 8.290 nan 0.000 0.415 84 L N -0.362 120.863 121.223 0.004 0.000 2.056 84 L HA -0.163 4.177 4.340 0.000 0.000 0.207 84 L C 2.553 179.418 176.870 -0.008 0.000 1.078 84 L CA 0.909 55.751 54.840 0.004 0.000 0.749 84 L CB -0.649 41.435 42.059 0.043 0.000 0.901 84 L HN 0.280 nan 8.230 nan 0.000 0.433 85 E N 0.351 120.540 120.200 -0.018 0.000 2.110 85 E HA -0.182 4.168 4.350 0.000 0.000 0.193 85 E C 2.255 178.839 176.600 -0.027 0.000 0.988 85 E CA 1.211 57.597 56.400 -0.024 0.000 0.804 85 E CB -0.120 29.561 29.700 -0.032 0.000 0.745 85 E HN 0.538 nan 8.360 nan 0.000 0.458 86 I N 1.047 121.584 120.570 -0.055 0.000 2.315 86 I HA -0.215 3.955 4.170 0.000 0.000 0.248 86 I C 2.443 178.538 176.117 -0.036 0.000 1.117 86 I CA 0.879 62.133 61.300 -0.077 0.000 1.404 86 I CB -0.293 37.584 38.000 -0.207 0.000 1.071 86 I HN -0.017 nan 8.210 nan 0.000 0.419 87 A N 0.484 123.286 122.820 -0.030 0.000 2.019 87 A HA -0.251 4.069 4.320 0.000 0.000 0.219 87 A C 1.266 178.853 177.584 0.004 0.000 1.164 87 A CA 1.335 53.366 52.037 -0.010 0.000 0.644 87 A CB -0.618 18.376 19.000 -0.011 0.000 0.805 87 A HN 0.617 nan 8.150 nan 0.000 0.449 88 N N -1.104 117.599 118.700 0.004 0.000 2.688 88 N HA -0.141 4.599 4.740 0.000 0.000 0.258 88 N C -0.591 174.929 175.510 0.017 0.000 1.016 88 N CA 0.541 53.598 53.050 0.011 0.000 0.747 88 N CB -1.929 36.567 38.487 0.015 0.000 0.895 88 N HN 0.496 nan 8.380 nan 0.000 0.543 89 L N 0.152 121.386 121.223 0.017 0.000 2.485 89 L HA 0.132 4.472 4.340 0.000 0.000 0.275 89 L C 0.972 177.857 176.870 0.025 0.000 1.207 89 L CA 0.294 55.148 54.840 0.023 0.000 0.855 89 L CB 0.387 42.459 42.059 0.022 0.000 1.114 89 L HN 0.117 nan 8.230 nan 0.000 0.485 90 K N 2.756 123.173 120.400 0.029 0.000 2.385 90 K HA 0.506 4.826 4.320 0.000 0.000 0.248 90 K C -2.513 174.106 176.600 0.032 0.000 0.955 90 K CA -2.328 53.975 56.287 0.028 0.000 0.816 90 K CB 1.551 34.067 32.500 0.027 0.000 1.250 90 K HN 0.118 nan 8.250 nan 0.000 0.434 91 P HA -0.008 nan 4.420 nan 0.000 0.264 91 P C 0.730 178.051 177.300 0.034 0.000 1.183 91 P CA 1.132 64.250 63.100 0.031 0.000 0.763 91 P CB 0.352 32.068 31.700 0.027 0.000 0.807 92 G N 1.834 110.658 108.800 0.039 0.000 2.225 92 G HA2 -0.293 3.668 3.960 0.000 0.000 0.254 92 G HA3 -0.293 3.668 3.960 0.000 0.000 0.254 92 G C 0.331 175.265 174.900 0.057 0.000 0.988 92 G CA -0.168 44.959 45.100 0.045 0.000 0.625 92 G HN 0.459 nan 8.290 nan 0.000 0.527 93 M N 0.655 120.290 119.600 0.058 0.000 2.252 93 M HA 0.176 4.656 4.480 0.000 0.000 0.329 93 M C 0.569 176.935 176.300 0.111 0.000 1.101 93 M CA 0.147 55.492 55.300 0.074 0.000 1.117 93 M CB 0.283 32.924 32.600 0.068 0.000 1.563 93 M HN 0.244 nan 8.290 nan 0.000 0.445 94 N N 3.354 122.141 118.700 0.145 0.000 2.462 94 N HA 0.335 5.075 4.740 0.000 0.000 0.242 94 N C -1.590 174.129 175.510 0.348 0.000 1.010 94 N CA -0.225 52.970 53.050 0.242 0.000 0.939 94 N CB 0.476 39.070 38.487 0.178 0.000 1.127 94 N HN 0.384 nan 8.380 nan 0.000 0.509 95 I N 2.904 123.663 120.570 0.314 0.000 2.493 95 I HA 0.422 4.592 4.170 0.000 0.000 0.298 95 I C -0.483 175.704 176.117 0.116 0.000 0.998 95 I CA -1.087 60.334 61.300 0.200 0.000 1.137 95 I CB 1.217 39.263 38.000 0.077 0.000 1.310 95 I HN 0.412 nan 8.210 nan 0.000 0.445 96 L N 5.571 126.676 121.223 -0.197 0.000 2.349 96 L HA 0.503 4.843 4.340 0.000 0.000 0.278 96 L C -0.336 176.395 176.870 -0.231 0.000 0.996 96 L CA -0.088 54.511 54.840 -0.403 0.000 0.825 96 L CB 1.509 42.880 42.059 -1.148 0.000 1.243 96 L HN 0.714 nan 8.230 nan 0.000 0.412 97 E N 4.030 124.140 120.200 -0.149 0.000 2.179 97 E HA 0.540 4.891 4.350 0.000 0.000 0.275 97 E C -1.676 174.861 176.600 -0.106 0.000 0.945 97 E CA -0.801 55.531 56.400 -0.113 0.000 0.792 97 E CB 1.849 31.496 29.700 -0.089 0.000 1.125 97 E HN 0.539 nan 8.360 nan 0.000 0.397 98 V N 3.795 123.658 119.914 -0.085 0.000 2.347 98 V HA 0.572 4.692 4.120 0.000 0.000 0.280 98 V C 0.333 176.409 176.094 -0.031 0.000 1.021 98 V CA 0.309 62.574 62.300 -0.060 0.000 0.847 98 V CB 0.958 32.748 31.823 -0.054 0.000 0.990 98 V HN 0.951 nan 8.190 nan 0.000 0.444 99 G N 3.506 112.296 108.800 -0.016 0.000 3.043 99 G HA2 -0.171 3.789 3.960 0.000 0.000 0.239 99 G HA3 -0.171 3.789 3.960 0.000 0.000 0.239 99 G C 0.319 175.228 174.900 0.015 0.000 1.042 99 G CA -0.086 45.021 45.100 0.012 0.000 1.189 99 G HN 0.681 nan 8.290 nan 0.000 0.578 100 T N 0.268 114.824 114.554 0.004 0.000 2.684 100 T HA 0.209 4.559 4.350 0.000 0.000 0.267 100 T C 2.715 177.442 174.700 0.046 0.000 1.036 100 T CA 2.503 64.605 62.100 0.003 0.000 1.148 100 T CB -0.616 68.246 68.868 -0.009 0.000 0.863 100 T HN 2.365 nan 8.240 nan 0.000 0.436 101 G N 1.106 109.950 108.800 0.073 0.000 2.602 101 G HA2 -0.392 3.568 3.960 0.000 0.000 0.310 101 G HA3 -0.392 3.568 3.960 0.000 0.000 0.310 101 G C 1.394 176.417 174.900 0.205 0.000 1.183 101 G CA 1.746 46.917 45.100 0.118 0.000 0.979 101 G HN 0.984 nan 8.290 nan 0.000 0.545 102 S N 0.604 116.433 115.700 0.215 0.000 2.496 102 S HA 0.386 4.856 4.470 0.000 0.000 0.224 102 S C 2.411 177.015 174.600 0.006 0.000 0.996 102 S CA 1.528 59.863 58.200 0.224 0.000 0.927 102 S CB 0.345 63.682 63.200 0.228 0.000 0.774 102 S HN 2.852 nan 8.310 nan 0.000 0.524 103 G N 0.037 108.852 108.800 0.024 0.000 2.175 103 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 103 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 103 G C 0.424 175.295 174.900 -0.049 0.000 0.982 103 G CA 0.307 45.372 45.100 -0.060 0.000 0.641 103 G HN 0.488 nan 8.290 nan 0.000 0.527 104 W N 1.721 122.910 121.300 -0.185 0.000 2.332 104 W HA -0.085 4.575 4.660 -0.000 0.000 0.321 104 W C 2.040 178.441 176.519 -0.197 0.000 1.219 104 W CA 2.271 59.484 57.345 -0.220 0.000 1.277 104 W CB -0.695 28.651 29.460 -0.190 0.000 1.161 104 W HN 0.268 nan 8.180 nan 0.000 0.476 105 N N 0.243 118.777 118.700 -0.277 0.000 2.149 105 N HA -0.178 4.563 4.740 0.000 0.000 0.188 105 N C 1.765 177.102 175.510 -0.287 0.000 1.019 105 N CA 2.530 55.333 53.050 -0.412 0.000 0.857 105 N CB -0.820 37.534 38.487 -0.222 0.000 0.997 105 N HN 0.169 nan 8.380 nan 0.000 0.426 106 A N 0.092 122.788 122.820 -0.206 0.000 1.933 106 A HA 0.080 4.400 4.320 0.000 0.000 0.218 106 A C 2.325 179.765 177.584 -0.240 0.000 1.175 106 A CA 1.803 53.727 52.037 -0.189 0.000 0.628 106 A CB -1.107 17.795 19.000 -0.164 0.000 0.814 106 A HN 0.416 nan 8.150 nan 0.000 0.444 107 A N -0.140 122.485 122.820 -0.326 0.000 1.898 107 A HA -0.020 4.300 4.320 0.000 0.000 0.216 107 A C 2.162 179.550 177.584 -0.326 0.000 1.181 107 A CA 1.433 53.166 52.037 -0.506 0.000 0.620 107 A CB -0.598 17.897 19.000 -0.842 0.000 0.819 107 A HN 0.469 nan 8.150 nan 0.000 0.442 108 L N -0.554 120.510 121.223 -0.266 0.000 2.017 108 L HA -0.202 4.138 4.340 0.000 0.000 0.208 108 L C 2.523 179.367 176.870 -0.043 0.000 1.073 108 L CA 1.375 56.153 54.840 -0.104 0.000 0.745 108 L CB -0.620 41.245 42.059 -0.324 0.000 0.894 108 L HN 0.380 nan 8.230 nan 0.000 0.432 109 I N -0.055 120.452 120.570 -0.105 0.000 2.163 109 I HA -0.336 3.834 4.170 0.000 0.000 0.243 109 I C 2.861 178.962 176.117 -0.028 0.000 1.085 109 I CA 1.760 63.025 61.300 -0.059 0.000 1.347 109 I CB -0.426 37.527 38.000 -0.079 0.000 1.044 109 I HN 0.381 nan 8.210 nan 0.000 0.408 110 S N 0.564 116.231 115.700 -0.055 0.000 2.383 110 S HA -0.273 4.197 4.470 0.000 0.000 0.229 110 S C 1.875 176.497 174.600 0.037 0.000 1.030 110 S CA 1.642 59.823 58.200 -0.031 0.000 1.002 110 S CB -0.471 62.679 63.200 -0.084 0.000 0.829 110 S HN 0.473 nan 8.310 nan 0.000 0.467 111 E N 1.528 121.790 120.200 0.103 0.000 2.204 111 E HA -0.007 4.343 4.350 0.000 0.000 0.195 111 E C 1.600 178.248 176.600 0.080 0.000 0.990 111 E CA 1.302 57.787 56.400 0.142 0.000 0.821 111 E CB -0.468 29.371 29.700 0.232 0.000 0.750 111 E HN 0.776 nan 8.360 nan 0.000 0.477 112 I N -0.506 120.101 120.570 0.061 0.000 2.628 112 I HA -0.084 4.087 4.170 0.000 0.000 0.255 112 I C 2.119 178.258 176.117 0.037 0.000 1.119 112 I CA 0.761 62.090 61.300 0.048 0.000 1.448 112 I CB 0.027 38.054 38.000 0.044 0.000 1.133 112 I HN 0.092 nan 8.210 nan 0.000 0.438 113 V N -2.547 117.385 119.914 0.031 0.000 2.951 113 V HA 0.086 4.206 4.120 0.000 0.000 0.255 113 V C 1.057 177.170 176.094 0.031 0.000 1.088 113 V CA 0.129 62.448 62.300 0.032 0.000 1.109 113 V CB -0.551 31.293 31.823 0.034 0.000 0.724 113 V HN 0.355 nan 8.190 nan 0.000 0.471 114 K N 0.787 121.204 120.400 0.028 0.000 3.071 114 K HA -0.171 4.149 4.320 0.000 0.000 0.265 114 K C 0.191 176.806 176.600 0.024 0.000 1.060 114 K CA 1.312 57.615 56.287 0.026 0.000 0.767 114 K CB -2.311 30.206 32.500 0.028 0.000 1.241 114 K HN 0.822 nan 8.250 nan 0.000 0.486 115 T N -1.213 113.352 114.554 0.019 0.000 2.665 115 T HA 0.169 4.519 4.350 0.000 0.000 0.303 115 T C -1.557 173.146 174.700 0.005 0.000 1.334 115 T CA -0.684 61.432 62.100 0.028 0.000 1.011 115 T CB 1.232 70.131 68.868 0.051 0.000 1.573 115 T HN 0.101 nan 8.240 nan 0.000 0.492 116 D N 1.461 121.879 120.400 0.030 0.000 2.493 116 D HA 0.317 4.957 4.640 0.000 0.000 0.240 116 D C -0.416 175.784 176.300 -0.168 0.000 1.142 116 D CA 0.568 54.550 54.000 -0.031 0.000 0.872 116 D CB 0.940 41.779 40.800 0.065 0.000 1.173 116 D HN 0.239 nan 8.370 nan 0.000 0.467 117 V N 3.373 123.098 119.914 -0.316 0.000 2.604 117 V HA 0.258 4.379 4.120 0.000 0.000 0.305 117 V C -0.862 174.950 176.094 -0.470 0.000 1.043 117 V CA -0.801 61.337 62.300 -0.271 0.000 0.888 117 V CB 1.441 33.165 31.823 -0.164 0.000 0.995 117 V HN 0.352 nan 8.190 nan 0.000 0.429 118 Y N 1.806 122.153 120.300 0.078 0.000 2.352 118 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 118 Y C 0.437 176.258 175.900 -0.133 0.000 0.992 118 Y CA -0.521 57.574 58.100 -0.008 0.000 1.100 118 Y CB 2.184 40.665 38.460 0.034 0.000 1.192 118 Y HN 0.570 nan 8.280 nan 0.000 0.458 119 T N 5.049 119.560 114.554 -0.072 0.000 2.921 119 T HA 0.612 4.962 4.350 0.000 0.000 0.297 119 T C -1.449 173.167 174.700 -0.139 0.000 1.013 119 T CA -0.554 61.481 62.100 -0.108 0.000 0.990 119 T CB 0.655 69.464 68.868 -0.098 0.000 1.023 119 T HN 0.649 nan 8.240 nan 0.000 0.447 120 I N 3.522 124.014 120.570 -0.131 0.000 2.474 120 I HA 0.782 4.952 4.170 0.000 0.000 0.294 120 I C -1.046 175.042 176.117 -0.048 0.000 1.005 120 I CA -0.639 60.592 61.300 -0.114 0.000 1.113 120 I CB 1.621 39.547 38.000 -0.123 0.000 1.289 120 I HN 0.675 nan 8.210 nan 0.000 0.436 121 E N 5.879 126.064 120.200 -0.026 0.000 2.272 121 E HA 0.354 4.704 4.350 0.000 0.000 0.269 121 E C -0.104 176.505 176.600 0.015 0.000 0.877 121 E CA -0.732 55.670 56.400 0.003 0.000 0.755 121 E CB 1.437 31.145 29.700 0.014 0.000 1.192 121 E HN 0.614 nan 8.360 nan 0.000 0.422 122 R N 4.071 124.585 120.500 0.023 0.000 2.246 122 R HA 0.295 4.635 4.340 0.000 0.000 0.199 122 R C 0.160 176.476 176.300 0.026 0.000 0.984 122 R CA 0.313 56.430 56.100 0.028 0.000 1.015 122 R CB -0.064 30.255 30.300 0.032 0.000 0.930 122 R HN 0.405 nan 8.270 nan 0.000 0.475 123 I N 2.795 123.380 120.570 0.025 0.000 2.304 123 I HA 0.219 4.389 4.170 0.000 0.000 0.291 123 I C -1.802 174.331 176.117 0.027 0.000 1.018 123 I CA -2.892 58.421 61.300 0.022 0.000 1.260 123 I CB 1.930 39.939 38.000 0.014 0.000 1.390 123 I HN -0.158 nan 8.210 nan 0.000 0.475 124 P HA -0.249 nan 4.420 nan 0.000 0.216 124 P C 1.456 178.779 177.300 0.038 0.000 1.157 124 P CA 1.303 64.421 63.100 0.030 0.000 0.880 124 P CB 0.245 31.961 31.700 0.026 0.000 0.791 125 E N -0.349 119.869 120.200 0.030 0.000 2.118 125 E HA -0.185 4.165 4.350 0.000 0.000 0.195 125 E C 1.827 178.470 176.600 0.072 0.000 0.992 125 E CA 1.033 57.453 56.400 0.034 0.000 0.804 125 E CB -0.587 29.112 29.700 -0.001 0.000 0.741 125 E HN 0.167 nan 8.360 nan 0.000 0.458 126 L N 0.146 121.407 121.223 0.063 0.000 2.240 126 L HA -0.093 4.247 4.340 0.000 0.000 0.211 126 L C 2.443 179.403 176.870 0.149 0.000 1.106 126 L CA 0.221 55.138 54.840 0.128 0.000 0.793 126 L CB -0.073 42.032 42.059 0.077 0.000 0.927 126 L HN 0.106 nan 8.230 nan 0.000 0.446 127 V N -0.271 119.694 119.914 0.085 0.000 2.343 127 V HA -0.234 3.886 4.120 0.000 0.000 0.247 127 V C 2.516 178.645 176.094 0.059 0.000 1.051 127 V CA 1.603 63.936 62.300 0.055 0.000 1.036 127 V CB -0.346 31.498 31.823 0.034 0.000 0.654 127 V HN 0.419 nan 8.190 nan 0.000 0.451 128 E N -0.625 119.622 120.200 0.078 0.000 2.106 128 E HA -0.175 4.175 4.350 0.000 0.000 0.192 128 E C 1.978 178.638 176.600 0.099 0.000 0.984 128 E CA 1.076 57.519 56.400 0.071 0.000 0.806 128 E CB -0.428 29.314 29.700 0.071 0.000 0.750 128 E HN 0.600 nan 8.360 nan 0.000 0.458 129 F N 1.834 121.778 119.950 -0.010 0.000 2.095 129 F HA -0.211 4.316 4.527 0.000 0.000 0.298 129 F C 2.235 178.023 175.800 -0.020 0.000 1.104 129 F CA 1.618 59.612 58.000 -0.010 0.000 1.232 129 F CB -0.525 38.473 39.000 -0.003 0.000 0.987 129 F HN -0.009 nan 8.300 nan 0.000 0.475 130 A N 0.304 123.107 122.820 -0.029 0.000 1.877 130 A HA -0.211 4.109 4.320 0.000 0.000 0.216 130 A C 2.277 179.760 177.584 -0.169 0.000 1.186 130 A CA 1.928 53.877 52.037 -0.146 0.000 0.620 130 A CB -0.768 18.213 19.000 -0.032 0.000 0.822 130 A HN 0.460 nan 8.150 nan 0.000 0.443 131 K N -0.832 119.509 120.400 -0.098 0.000 2.063 131 K HA -0.156 4.164 4.320 0.000 0.000 0.208 131 K C 2.300 178.829 176.600 -0.119 0.000 1.048 131 K CA 1.350 57.579 56.287 -0.097 0.000 0.928 131 K CB -0.194 32.276 32.500 -0.051 0.000 0.713 131 K HN 0.241 nan 8.250 nan 0.000 0.442 132 R N 0.996 121.420 120.500 -0.126 0.000 2.073 132 R HA -0.057 4.283 4.340 0.000 0.000 0.234 132 R C 1.880 178.069 176.300 -0.185 0.000 1.134 132 R CA 1.185 57.207 56.100 -0.130 0.000 0.952 132 R CB -0.976 29.260 30.300 -0.108 0.000 0.850 132 R HN 0.301 nan 8.270 nan 0.000 0.433 133 N N 1.030 119.551 118.700 -0.297 0.000 2.120 133 N HA -0.114 4.626 4.740 0.000 0.000 0.188 133 N C 2.044 177.424 175.510 -0.217 0.000 1.024 133 N CA 1.023 53.891 53.050 -0.302 0.000 0.852 133 N CB -0.361 37.866 38.487 -0.432 0.000 1.003 133 N HN 0.184 nan 8.380 nan 0.000 0.424 134 L N 1.064 122.160 121.223 -0.212 0.000 2.017 134 L HA -0.134 4.206 4.340 0.000 0.000 0.208 134 L C 2.475 179.257 176.870 -0.147 0.000 1.073 134 L CA 1.236 55.957 54.840 -0.199 0.000 0.745 134 L CB -0.442 41.496 42.059 -0.202 0.000 0.894 134 L HN 0.245 nan 8.230 nan 0.000 0.432 135 E N 0.480 120.607 120.200 -0.122 0.000 2.051 135 E HA -0.284 4.066 4.350 0.000 0.000 0.192 135 E C 2.393 178.953 176.600 -0.068 0.000 0.991 135 E CA 1.182 57.530 56.400 -0.085 0.000 0.799 135 E CB -0.007 29.650 29.700 -0.071 0.000 0.748 135 E HN 0.251 nan 8.360 nan 0.000 0.449 136 R N -0.107 120.347 120.500 -0.076 0.000 2.105 136 R HA -0.118 4.222 4.340 0.000 0.000 0.239 136 R C 1.884 178.161 176.300 -0.039 0.000 1.135 136 R CA 1.334 57.400 56.100 -0.056 0.000 0.967 136 R CB -0.215 30.044 30.300 -0.068 0.000 0.861 136 R HN 0.195 nan 8.270 nan 0.000 0.442 137 A N -0.578 122.213 122.820 -0.049 0.000 2.238 137 A HA 0.213 4.533 4.320 0.000 0.000 0.208 137 A C 1.291 178.905 177.584 0.049 0.000 1.177 137 A CA 0.718 52.759 52.037 0.007 0.000 0.804 137 A CB -0.053 18.942 19.000 -0.009 0.000 0.823 137 A HN 0.569 nan 8.150 nan 0.000 0.482 138 G N -1.202 107.598 108.800 -0.000 0.000 2.148 138 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 138 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 138 G C 0.184 175.089 174.900 0.007 0.000 0.981 138 G CA 0.155 45.261 45.100 0.009 0.000 0.670 138 G HN 0.823 nan 8.290 nan 0.000 0.528 139 V N 0.935 120.823 119.914 -0.043 0.000 2.572 139 V HA 0.349 4.469 4.120 0.000 0.000 0.291 139 V C 1.264 177.293 176.094 -0.108 0.000 1.039 139 V CA 0.514 62.761 62.300 -0.089 0.000 1.055 139 V CB 1.423 33.104 31.823 -0.236 0.000 0.969 139 V HN 0.282 nan 8.190 nan 0.000 0.482 140 K N 2.929 123.270 120.400 -0.097 0.000 2.387 140 K HA 0.159 4.479 4.320 0.000 0.000 0.197 140 K C 1.144 177.628 176.600 -0.193 0.000 1.127 140 K CA 0.450 56.668 56.287 -0.116 0.000 0.950 140 K CB 0.034 32.498 32.500 -0.060 0.000 1.017 140 K HN 0.587 nan 8.250 nan 0.000 0.519 141 N N 1.286 119.874 118.700 -0.187 0.000 2.461 141 N HA 0.011 4.751 4.740 0.000 0.000 0.188 141 N C -0.484 174.756 175.510 -0.449 0.000 1.134 141 N CA -0.116 52.789 53.050 -0.242 0.000 0.878 141 N CB 0.491 38.908 38.487 -0.116 0.000 0.972 141 N HN -0.160 nan 8.380 nan 0.000 0.456 142 V N 1.534 121.162 119.914 -0.477 0.000 2.407 142 V HA 0.149 4.269 4.120 0.000 0.000 0.278 142 V C -0.613 175.113 176.094 -0.612 0.000 1.037 142 V CA -0.599 61.415 62.300 -0.476 0.000 0.900 142 V CB 0.794 32.435 31.823 -0.303 0.000 0.983 142 V HN 0.211 nan 8.190 nan 0.000 0.459 143 H N 2.591 121.519 119.070 -0.236 0.000 2.541 143 H HA 0.525 5.081 4.556 0.000 0.000 0.316 143 H C -0.416 174.838 175.328 -0.124 0.000 1.043 143 H CA -0.624 55.339 56.048 -0.143 0.000 1.232 143 H CB 1.429 31.140 29.762 -0.086 0.000 1.406 143 H HN 0.436 nan 8.280 nan 0.000 0.469 144 V N 5.650 125.550 119.914 -0.024 0.000 2.406 144 V HA 0.199 4.319 4.120 0.000 0.000 0.272 144 V C 0.384 176.456 176.094 -0.038 0.000 1.043 144 V CA -0.336 61.935 62.300 -0.048 0.000 0.915 144 V CB 0.209 32.004 31.823 -0.048 0.000 0.988 144 V HN 0.645 nan 8.190 nan 0.000 0.466 145 I N 5.374 125.886 120.570 -0.096 0.000 2.460 145 I HA 0.403 4.573 4.170 0.000 0.000 0.298 145 I C -0.469 175.617 176.117 -0.051 0.000 0.989 145 I CA -0.781 60.451 61.300 -0.112 0.000 1.173 145 I CB 1.852 39.642 38.000 -0.351 0.000 1.338 145 I HN 0.421 nan 8.210 nan 0.000 0.456 146 L N 5.919 127.142 121.223 -0.000 0.000 2.257 146 L HA 0.875 5.215 4.340 0.000 0.000 0.290 146 L C 0.050 176.944 176.870 0.041 0.000 1.044 146 L CA 0.601 55.454 54.840 0.021 0.000 0.810 146 L CB 0.315 42.394 42.059 0.033 0.000 1.193 146 L HN 0.786 nan 8.230 nan 0.000 0.425 147 G N 3.230 112.053 108.800 0.039 0.000 2.315 147 G HA2 0.148 4.108 3.960 0.000 0.000 0.294 147 G HA3 0.148 4.108 3.960 0.000 0.000 0.294 147 G C -1.895 173.039 174.900 0.056 0.000 1.300 147 G CA -0.730 44.406 45.100 0.061 0.000 0.843 147 G HN 0.484 nan 8.290 nan 0.000 0.527 148 D N 0.223 120.666 120.400 0.072 0.000 2.411 148 D HA 0.444 5.084 4.640 0.000 0.000 0.225 148 D C 1.551 177.899 176.300 0.079 0.000 1.156 148 D CA 0.410 54.452 54.000 0.071 0.000 0.874 148 D CB 0.731 41.579 40.800 0.079 0.000 1.034 148 D HN 0.638 nan 8.370 nan 0.000 0.502 149 G N 2.160 110.993 108.800 0.055 0.000 2.559 149 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 149 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 149 G C 1.416 176.341 174.900 0.041 0.000 1.126 149 G CA 0.826 45.951 45.100 0.041 0.000 0.778 149 G HN 0.527 nan 8.290 nan 0.000 0.543 150 S N 0.044 115.784 115.700 0.066 0.000 2.507 150 S HA 0.034 4.504 4.470 0.000 0.000 0.235 150 S C 1.734 176.376 174.600 0.070 0.000 0.988 150 S CA 0.850 59.099 58.200 0.083 0.000 0.944 150 S CB -0.045 63.240 63.200 0.143 0.000 0.762 150 S HN 0.438 nan 8.310 nan 0.000 0.526 151 K N 1.094 121.542 120.400 0.080 0.000 2.358 151 K HA 0.384 4.704 4.320 0.000 0.000 0.197 151 K C 1.316 177.924 176.600 0.014 0.000 1.025 151 K CA 0.205 56.511 56.287 0.030 0.000 1.104 151 K CB 0.272 32.837 32.500 0.109 0.000 0.855 151 K HN 0.464 nan 8.250 nan 0.000 0.531 152 G N 2.180 111.001 108.800 0.035 0.000 2.528 152 G HA2 -0.321 3.639 3.960 0.000 0.000 0.262 152 G HA3 -0.321 3.639 3.960 0.000 0.000 0.262 152 G C -0.690 174.334 174.900 0.207 0.000 1.200 152 G CA -0.042 45.102 45.100 0.072 0.000 0.951 152 G HN 0.264 nan 8.290 nan 0.000 0.566 153 F N 1.800 121.780 119.950 0.051 0.000 3.282 153 F HA 0.556 5.083 4.527 0.000 0.000 0.398 153 F C -1.937 173.925 175.800 0.105 0.000 1.205 153 F CA -1.378 56.662 58.000 0.067 0.000 1.273 153 F CB 1.456 40.491 39.000 0.059 0.000 2.153 153 F HN 0.171 nan 8.300 nan 0.000 0.680 154 P HA -0.151 nan 4.420 nan 0.000 0.216 154 P C -1.403 175.641 177.300 -0.427 0.000 1.154 154 P CA 1.911 64.859 63.100 -0.253 0.000 0.865 154 P CB -0.530 31.051 31.700 -0.198 0.000 0.789 155 P HA -0.180 nan 4.420 nan 0.000 0.217 155 P C 1.020 178.013 177.300 -0.512 0.000 1.151 155 P CA 1.825 64.519 63.100 -0.677 0.000 0.849 155 P CB -0.266 30.838 31.700 -0.994 0.000 0.787 156 K N -2.006 118.091 120.400 -0.505 0.000 2.438 156 K HA 0.361 4.681 4.320 0.000 0.000 0.205 156 K C 0.521 176.720 176.600 -0.668 0.000 1.033 156 K CA -0.248 55.778 56.287 -0.434 0.000 1.089 156 K CB 0.511 32.682 32.500 -0.549 0.000 0.857 156 K HN 0.035 nan 8.250 nan 0.000 0.522 157 A N 3.301 125.751 122.820 -0.618 0.000 2.366 157 A HA 0.408 4.728 4.320 0.000 0.000 0.249 157 A C -1.978 175.320 177.584 -0.477 0.000 1.084 157 A CA -0.777 50.796 52.037 -0.773 0.000 0.794 157 A CB -0.272 18.558 19.000 -0.284 0.000 1.034 157 A HN -0.008 nan 8.150 nan 0.000 0.491 158 P HA 0.438 nan 4.420 nan 0.000 0.278 158 P C -1.447 175.546 177.300 -0.511 0.000 1.258 158 P CA -0.001 62.879 63.100 -0.367 0.000 0.811 158 P CB 0.500 32.108 31.700 -0.154 0.000 1.063 159 Y N -0.944 119.360 120.300 0.007 0.000 2.509 159 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 159 Y C 1.388 177.302 175.900 0.023 0.000 1.038 159 Y CA -0.249 57.869 58.100 0.030 0.000 1.089 159 Y CB 1.183 39.670 38.460 0.046 0.000 1.241 159 Y HN 0.284 nan 8.280 nan 0.000 0.468 160 D N 0.280 120.794 120.400 0.191 0.000 2.149 160 D HA 0.034 4.674 4.640 0.000 0.000 0.201 160 D C -0.619 175.745 176.300 0.107 0.000 0.972 160 D CA 1.393 55.461 54.000 0.113 0.000 0.835 160 D CB 0.358 41.212 40.800 0.091 0.000 0.966 160 D HN 0.133 nan 8.370 nan 0.000 0.476 161 V N 0.713 120.703 119.914 0.127 0.000 2.851 161 V HA 0.359 4.479 4.120 0.000 0.000 0.307 161 V C -0.976 175.139 176.094 0.035 0.000 1.129 161 V CA -0.788 61.553 62.300 0.068 0.000 0.932 161 V CB 2.656 34.502 31.823 0.038 0.000 1.024 161 V HN -0.057 nan 8.190 nan 0.000 0.426 162 I N 4.931 125.496 120.570 -0.009 0.000 2.418 162 I HA 0.523 4.693 4.170 0.000 0.000 0.287 162 I C -0.879 175.197 176.117 -0.069 0.000 1.008 162 I CA -0.369 60.882 61.300 -0.082 0.000 1.104 162 I CB 1.840 39.791 38.000 -0.082 0.000 1.264 162 I HN 0.424 nan 8.210 nan 0.000 0.438 163 I N 6.979 127.499 120.570 -0.083 0.000 2.355 163 I HA 0.339 4.509 4.170 0.000 0.000 0.288 163 I C -0.419 175.646 176.117 -0.085 0.000 0.999 163 I CA -0.814 60.441 61.300 -0.075 0.000 1.163 163 I CB 1.725 39.688 38.000 -0.063 0.000 1.316 163 I HN 0.180 nan 8.210 nan 0.000 0.454 164 V N 4.853 124.706 119.914 -0.101 0.000 2.394 164 V HA 0.226 4.346 4.120 0.000 0.000 0.282 164 V C 0.939 176.938 176.094 -0.157 0.000 1.031 164 V CA -0.390 61.844 62.300 -0.109 0.000 0.881 164 V CB 1.431 33.189 31.823 -0.110 0.000 0.982 164 V HN 0.867 nan 8.190 nan 0.000 0.451 165 T N 0.594 115.098 114.554 -0.083 0.000 3.243 165 T HA 0.701 5.051 4.350 0.000 0.000 0.264 165 T C 0.022 174.775 174.700 0.089 0.000 1.000 165 T CA 0.247 62.346 62.100 -0.002 0.000 0.901 165 T CB 0.213 69.155 68.868 0.123 0.000 1.083 165 T HN 0.944 nan 8.240 nan 0.000 0.559 166 A N -0.046 122.736 122.820 -0.064 0.000 2.549 166 A HA 0.844 5.164 4.320 0.000 0.000 0.297 166 A C 0.091 177.656 177.584 -0.033 0.000 1.061 166 A CA -0.662 51.411 52.037 0.060 0.000 0.690 166 A CB 1.048 20.100 19.000 0.087 0.000 1.287 166 A HN 0.508 nan 8.150 nan 0.000 0.402 167 G N 0.206 109.063 108.800 0.096 0.000 2.370 167 G HA2 0.658 4.618 3.960 0.000 0.000 0.272 167 G HA3 0.658 4.618 3.960 0.000 0.000 0.272 167 G C 0.069 175.141 174.900 0.287 0.000 1.208 167 G CA 0.524 45.712 45.100 0.147 0.000 0.856 167 G HN 1.573 nan 8.290 nan 0.000 0.500 168 A N 3.955 126.867 122.820 0.153 0.000 2.330 168 A HA 0.859 5.179 4.320 0.000 0.000 0.329 168 A C -1.407 176.115 177.584 -0.103 0.000 1.135 168 A CA -1.612 50.417 52.037 -0.013 0.000 0.817 168 A CB 2.038 20.993 19.000 -0.076 0.000 1.269 168 A HN 0.463 nan 8.150 nan 0.000 0.469 169 P HA 0.051 nan 4.420 nan 0.000 0.236 169 P C -0.201 176.926 177.300 -0.288 0.000 1.177 169 P CA 0.894 63.615 63.100 -0.632 0.000 0.773 169 P CB 0.028 30.844 31.700 -1.474 0.000 0.878 170 K N -1.358 118.908 120.400 -0.222 0.000 2.615 170 K HA 0.417 4.737 4.320 0.000 0.000 0.291 170 K C -0.944 175.613 176.600 -0.072 0.000 1.017 170 K CA -1.064 55.154 56.287 -0.114 0.000 0.882 170 K CB 0.515 32.948 32.500 -0.112 0.000 1.522 170 K HN -0.264 nan 8.250 nan 0.000 0.412 171 I N 1.951 122.497 120.570 -0.040 0.000 2.452 171 I HA 0.144 4.314 4.170 0.000 0.000 0.287 171 I C -2.076 174.026 176.117 -0.026 0.000 1.079 171 I CA -1.929 59.353 61.300 -0.030 0.000 1.387 171 I CB 0.455 38.443 38.000 -0.021 0.000 1.404 171 I HN 0.330 nan 8.210 nan 0.000 0.522 172 P HA 0.035 nan 4.420 nan 0.000 0.270 172 P C 0.568 177.787 177.300 -0.135 0.000 1.242 172 P CA -0.022 63.049 63.100 -0.048 0.000 0.768 172 P CB 0.703 32.374 31.700 -0.050 0.000 0.820 173 E N 5.695 125.795 120.200 -0.167 0.000 2.097 173 E HA -0.200 4.150 4.350 0.000 0.000 0.196 173 E C -0.772 175.690 176.600 -0.231 0.000 1.000 173 E CA 1.680 57.979 56.400 -0.169 0.000 0.804 173 E CB -1.003 28.626 29.700 -0.119 0.000 0.740 173 E HN 0.399 nan 8.360 nan 0.000 0.454 174 P HA -0.156 nan 4.420 nan 0.000 0.218 174 P C 1.002 178.213 177.300 -0.150 0.000 1.148 174 P CA 1.108 64.027 63.100 -0.302 0.000 0.822 174 P CB 0.005 31.440 31.700 -0.441 0.000 0.784 175 L N -1.689 119.453 121.223 -0.134 0.000 2.109 175 L HA -0.096 4.244 4.340 0.000 0.000 0.207 175 L C 2.321 179.174 176.870 -0.028 0.000 1.086 175 L CA 1.178 55.983 54.840 -0.058 0.000 0.760 175 L CB -0.688 41.335 42.059 -0.060 0.000 0.910 175 L HN -0.037 nan 8.230 nan 0.000 0.437 176 I N -0.102 120.440 120.570 -0.047 0.000 2.252 176 I HA -0.234 3.936 4.170 0.000 0.000 0.245 176 I C 2.359 178.464 176.117 -0.020 0.000 1.102 176 I CA 1.213 62.498 61.300 -0.026 0.000 1.385 176 I CB -0.244 37.736 38.000 -0.032 0.000 1.064 176 I HN 0.270 nan 8.210 nan 0.000 0.414 177 E N 0.616 120.793 120.200 -0.040 0.000 2.153 177 E HA -0.257 4.093 4.350 0.000 0.000 0.194 177 E C 1.783 178.373 176.600 -0.017 0.000 0.988 177 E CA 0.961 57.339 56.400 -0.036 0.000 0.811 177 E CB -0.113 29.552 29.700 -0.058 0.000 0.746 177 E HN 0.580 nan 8.360 nan 0.000 0.466 178 Q N 0.176 119.983 119.800 0.013 0.000 2.365 178 Q HA 0.128 4.468 4.340 0.000 0.000 0.203 178 Q C 0.041 176.107 176.000 0.110 0.000 0.929 178 Q CA -0.056 55.786 55.803 0.065 0.000 0.948 178 Q CB 0.306 29.140 28.738 0.162 0.000 1.043 178 Q HN 0.222 nan 8.270 nan 0.000 0.505 179 L N 1.287 122.551 121.223 0.069 0.000 2.350 179 L HA 0.227 4.567 4.340 0.000 0.000 0.275 179 L C 0.243 177.130 176.870 0.028 0.000 1.099 179 L CA -0.375 54.509 54.840 0.074 0.000 0.808 179 L CB 0.926 43.015 42.059 0.050 0.000 1.149 179 L HN -0.039 nan 8.230 nan 0.000 0.442 180 K N 2.479 122.895 120.400 0.028 0.000 2.219 180 K HA 0.320 4.640 4.320 0.000 0.000 0.258 180 K C -0.287 176.318 176.600 0.008 0.000 1.008 180 K CA -0.440 55.848 56.287 0.001 0.000 0.928 180 K CB 0.851 33.352 32.500 0.003 0.000 0.983 180 K HN 0.418 nan 8.250 nan 0.000 0.484 181 I N 1.653 122.223 120.570 -0.001 0.000 2.618 181 I HA -0.107 4.063 4.170 0.000 0.000 0.284 181 I C 1.325 177.447 176.117 0.008 0.000 1.146 181 I CA 1.116 62.417 61.300 0.002 0.000 1.425 181 I CB 0.280 38.278 38.000 -0.003 0.000 1.383 181 I HN 1.044 nan 8.210 nan 0.000 0.562 182 G N 4.140 112.947 108.800 0.012 0.000 2.195 182 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 182 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 182 G C 0.522 175.436 174.900 0.023 0.000 0.984 182 G CA -0.144 44.966 45.100 0.016 0.000 0.633 182 G HN 0.963 nan 8.290 nan 0.000 0.525 183 G N -0.103 108.713 108.800 0.028 0.000 2.588 183 G HA2 0.661 4.621 3.960 0.000 0.000 0.281 183 G HA3 0.661 4.621 3.960 0.000 0.000 0.281 183 G C -0.039 174.883 174.900 0.037 0.000 1.236 183 G CA 0.218 45.342 45.100 0.040 0.000 0.969 183 G HN 1.166 nan 8.290 nan 0.000 0.504 184 K N -1.329 119.095 120.400 0.040 0.000 2.498 184 K HA 0.638 4.958 4.320 0.000 0.000 0.254 184 K C -1.777 174.837 176.600 0.024 0.000 0.933 184 K CA -1.020 55.286 56.287 0.032 0.000 0.806 184 K CB 2.240 34.759 32.500 0.031 0.000 1.301 184 K HN 0.398 nan 8.250 nan 0.000 0.432 185 L N 3.580 124.812 121.223 0.015 0.000 2.313 185 L HA 0.535 4.875 4.340 0.000 0.000 0.283 185 L C -1.461 175.404 176.870 -0.009 0.000 1.013 185 L CA -0.574 54.264 54.840 -0.003 0.000 0.816 185 L CB 1.118 43.173 42.059 -0.007 0.000 1.236 185 L HN 0.758 nan 8.230 nan 0.000 0.419 186 I N 7.090 127.642 120.570 -0.031 0.000 2.355 186 I HA 0.514 4.684 4.170 0.000 0.000 0.288 186 I C -0.609 175.461 176.117 -0.078 0.000 0.999 186 I CA -0.341 60.932 61.300 -0.045 0.000 1.163 186 I CB 1.494 39.459 38.000 -0.058 0.000 1.316 186 I HN 0.618 nan 8.210 nan 0.000 0.454 187 I N 8.220 128.743 120.570 -0.079 0.000 2.775 187 I HA 0.466 4.636 4.170 0.000 0.000 0.295 187 I C -2.886 173.153 176.117 -0.130 0.000 1.287 187 I CA -2.045 59.179 61.300 -0.126 0.000 1.029 187 I CB 3.491 41.441 38.000 -0.085 0.000 1.282 187 I HN 0.213 nan 8.210 nan 0.000 0.426 188 P HA 0.319 nan 4.420 nan 0.000 0.287 188 P C -1.303 175.980 177.300 -0.029 0.000 1.294 188 P CA -0.206 62.793 63.100 -0.168 0.000 0.776 188 P CB 1.182 32.620 31.700 -0.437 0.000 0.889 189 V N 3.773 123.715 119.914 0.046 0.000 2.656 189 V HA 0.928 5.048 4.120 0.000 0.000 0.307 189 V C 0.441 176.622 176.094 0.146 0.000 1.051 189 V CA -0.292 62.053 62.300 0.075 0.000 0.893 189 V CB 1.965 33.808 31.823 0.033 0.000 0.999 189 V HN 0.783 nan 8.190 nan 0.000 0.426 190 G N 1.816 110.735 108.800 0.199 0.000 2.547 190 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 190 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 190 G C 0.067 175.144 174.900 0.295 0.000 1.471 190 G CA -0.006 45.251 45.100 0.261 0.000 0.798 190 G HN 0.462 nan 8.290 nan 0.000 0.504 191 S N -0.739 115.056 115.700 0.159 0.000 2.607 191 S HA 0.169 4.639 4.470 0.000 0.000 0.224 191 S C -0.079 174.484 174.600 -0.062 0.000 0.969 191 S CA 0.744 58.932 58.200 -0.021 0.000 0.927 191 S CB -0.316 62.691 63.200 -0.322 0.000 0.772 191 S HN 0.392 nan 8.310 nan 0.000 0.533 192 Y N -0.567 120.002 120.300 0.449 0.000 2.509 192 Y HA 0.416 4.966 4.550 0.000 0.000 0.341 192 Y C 1.351 177.368 175.900 0.196 0.000 1.038 192 Y CA -1.164 57.109 58.100 0.288 0.000 1.089 192 Y CB 0.614 39.260 38.460 0.311 0.000 1.241 192 Y HN 0.039 nan 8.280 nan 0.000 0.468 193 H N 0.886 119.787 119.070 -0.282 0.000 2.387 193 H HA -0.081 4.475 4.556 0.000 0.000 0.299 193 H C 0.811 176.022 175.328 -0.196 0.000 1.099 193 H CA 1.575 57.244 56.048 -0.632 0.000 1.315 193 H CB 0.308 29.686 29.762 -0.641 0.000 1.380 193 H HN 0.479 nan 8.280 nan 0.000 0.513 194 L N -1.102 120.152 121.223 0.052 0.000 2.906 194 L HA 0.163 4.503 4.340 0.000 0.000 0.255 194 L C -0.856 175.694 176.870 -0.532 0.000 1.166 194 L CA -0.286 54.413 54.840 -0.235 0.000 0.977 194 L CB 0.510 42.337 42.059 -0.387 0.000 1.313 194 L HN 0.179 nan 8.230 nan 0.000 0.549 195 W N 0.383 121.809 121.300 0.210 0.000 2.647 195 W HA 0.602 5.262 4.660 -0.000 0.000 0.328 195 W C -0.366 176.332 176.519 0.298 0.000 1.018 195 W CA -0.368 57.097 57.345 0.200 0.000 1.245 195 W CB 1.504 30.999 29.460 0.057 0.000 1.356 195 W HN -0.150 nan 8.180 nan 0.000 0.443 196 Q N 0.750 120.798 119.800 0.414 0.000 2.683 196 Q HA 0.607 4.947 4.340 0.000 0.000 0.302 196 Q C -1.253 174.915 176.000 0.280 0.000 1.042 196 Q CA -1.273 54.731 55.803 0.336 0.000 0.773 196 Q CB 1.740 30.630 28.738 0.254 0.000 1.508 196 Q HN 0.215 nan 8.270 nan 0.000 0.459 197 E N 0.380 120.707 120.200 0.212 0.000 2.171 197 E HA 0.437 4.787 4.350 0.000 0.000 0.271 197 E C -1.629 175.056 176.600 0.141 0.000 0.916 197 E CA -0.687 55.818 56.400 0.175 0.000 0.774 197 E CB 1.233 31.020 29.700 0.144 0.000 1.128 197 E HN 0.430 nan 8.360 nan 0.000 0.403 198 L N 5.539 126.857 121.223 0.158 0.000 2.342 198 L HA 0.302 4.642 4.340 0.000 0.000 0.285 198 L C -1.321 175.646 176.870 0.161 0.000 1.095 198 L CA 0.350 55.267 54.840 0.127 0.000 0.843 198 L CB -0.268 41.884 42.059 0.155 0.000 1.201 198 L HN 0.498 nan 8.230 nan 0.000 0.445 199 L N 4.599 125.883 121.223 0.101 0.000 2.322 199 L HA 0.521 4.861 4.340 0.000 0.000 0.279 199 L C 0.074 177.017 176.870 0.121 0.000 1.036 199 L CA -0.510 54.402 54.840 0.120 0.000 0.807 199 L CB 1.538 43.634 42.059 0.063 0.000 1.226 199 L HN 0.565 nan 8.230 nan 0.000 0.433 200 E N 2.506 122.812 120.200 0.177 0.000 2.145 200 E HA 0.411 4.761 4.350 0.000 0.000 0.262 200 E C -1.675 174.977 176.600 0.086 0.000 0.883 200 E CA -0.577 55.907 56.400 0.140 0.000 0.748 200 E CB 1.758 31.621 29.700 0.273 0.000 1.140 200 E HN 0.351 nan 8.360 nan 0.000 0.417 201 V N 5.818 125.761 119.914 0.048 0.000 2.328 201 V HA 0.402 4.522 4.120 0.000 0.000 0.278 201 V C 0.026 176.137 176.094 0.028 0.000 1.021 201 V CA -0.693 61.626 62.300 0.031 0.000 0.838 201 V CB 1.044 32.876 31.823 0.016 0.000 0.999 201 V HN 0.619 nan 8.190 nan 0.000 0.447 202 R N 3.383 123.901 120.500 0.028 0.000 2.312 202 R HA 0.461 4.801 4.340 0.000 0.000 0.311 202 R C -0.219 176.092 176.300 0.018 0.000 1.004 202 R CA -0.730 55.385 56.100 0.026 0.000 0.902 202 R CB 1.801 32.118 30.300 0.028 0.000 1.073 202 R HN 0.562 nan 8.270 nan 0.000 0.457 203 K N 2.356 122.766 120.400 0.016 0.000 2.297 203 K HA 0.112 4.432 4.320 0.000 0.000 0.286 203 K C -0.192 176.413 176.600 0.009 0.000 1.053 203 K CA -0.155 56.138 56.287 0.010 0.000 0.940 203 K CB 0.868 33.374 32.500 0.011 0.000 1.019 203 K HN 0.697 nan 8.250 nan 0.000 0.475 204 T N 0.790 115.347 114.554 0.005 0.000 2.938 204 T HA 0.322 4.672 4.350 0.000 0.000 0.285 204 T C 0.698 175.398 174.700 0.000 0.000 1.028 204 T CA -0.833 61.269 62.100 0.004 0.000 1.005 204 T CB 1.201 70.071 68.868 0.004 0.000 1.157 204 T HN 0.409 nan 8.240 nan 0.000 0.550 205 K N 0.239 120.638 120.400 -0.001 0.000 2.283 205 K HA 0.078 4.398 4.320 0.000 0.000 0.202 205 K C 1.101 177.699 176.600 -0.004 0.000 1.048 205 K CA 1.134 57.419 56.287 -0.003 0.000 0.948 205 K CB -0.008 32.490 32.500 -0.003 0.000 0.742 205 K HN 0.556 nan 8.250 nan 0.000 0.458 206 D N -1.514 118.884 120.400 -0.003 0.000 2.441 206 D HA 0.198 4.838 4.640 0.000 0.000 0.210 206 D C 0.931 177.229 176.300 -0.003 0.000 1.102 206 D CA 0.657 54.655 54.000 -0.003 0.000 0.840 206 D CB 1.387 42.185 40.800 -0.002 0.000 0.990 206 D HN 0.265 nan 8.370 nan 0.000 0.505 207 G N 1.197 109.996 108.800 -0.003 0.000 2.563 207 G HA2 0.292 4.252 3.960 0.000 0.000 0.068 207 G HA3 0.292 4.252 3.960 0.000 0.000 0.068 207 G C -1.350 173.549 174.900 -0.001 0.000 1.001 207 G CA -0.096 45.002 45.100 -0.003 0.000 1.188 207 G HN 0.160 nan 8.290 nan 0.000 0.512 208 I N -2.030 118.541 120.570 0.001 0.000 3.102 208 I HA 0.856 5.026 4.170 0.000 0.000 0.310 208 I C -1.356 174.765 176.117 0.005 0.000 1.246 208 I CA -1.146 60.156 61.300 0.004 0.000 0.979 208 I CB 2.627 40.628 38.000 0.002 0.000 1.267 208 I HN 0.535 nan 8.210 nan 0.000 0.451 209 K N 3.632 124.038 120.400 0.009 0.000 2.426 209 K HA 0.671 4.991 4.320 0.000 0.000 0.254 209 K C -1.860 174.748 176.600 0.014 0.000 0.936 209 K CA -0.583 55.710 56.287 0.010 0.000 0.801 209 K CB 1.915 34.422 32.500 0.011 0.000 1.139 209 K HN 0.722 nan 8.250 nan 0.000 0.424 210 I N 4.304 124.880 120.570 0.011 0.000 2.362 210 I HA 0.307 4.477 4.170 0.000 0.000 0.289 210 I C -0.449 175.670 176.117 0.003 0.000 0.994 210 I CA -0.780 60.529 61.300 0.015 0.000 1.158 210 I CB 1.695 39.703 38.000 0.013 0.000 1.315 210 I HN 0.382 nan 8.210 nan 0.000 0.451 211 K N 4.644 125.048 120.400 0.006 0.000 2.358 211 K HA 0.307 4.627 4.320 0.000 0.000 0.260 211 K C -0.637 175.913 176.600 -0.083 0.000 0.956 211 K CA -0.838 55.411 56.287 -0.064 0.000 0.834 211 K CB 1.572 34.019 32.500 -0.088 0.000 1.102 211 K HN 0.378 nan 8.250 nan 0.000 0.431 212 N N 2.621 121.257 118.700 -0.106 0.000 2.408 212 N HA 0.053 4.793 4.740 0.000 0.000 0.257 212 N C 0.117 175.547 175.510 -0.134 0.000 1.064 212 N CA 0.020 53.043 53.050 -0.045 0.000 0.952 212 N CB 0.512 38.997 38.487 -0.004 0.000 1.093 212 N HN 0.586 nan 8.380 nan 0.000 0.490 213 H N 2.324 121.425 119.070 0.051 0.000 2.539 213 H HA 0.208 4.764 4.556 0.000 0.000 0.269 213 H C 0.998 176.368 175.328 0.070 0.000 0.980 213 H CA 0.674 56.755 56.048 0.056 0.000 1.152 213 H CB 0.557 30.354 29.762 0.059 0.000 1.407 213 H HN 0.770 nan 8.280 nan 0.000 0.564 214 G N -0.450 108.443 108.800 0.155 0.000 2.408 214 G HA2 -0.071 3.889 3.960 0.000 0.000 0.682 214 G HA3 -0.071 3.889 3.960 0.000 0.000 0.682 214 G C -0.045 174.957 174.900 0.170 0.000 1.303 214 G CA -0.631 44.553 45.100 0.140 0.000 0.966 214 G HN 0.425 nan 8.290 nan 0.000 0.560 215 G N -1.007 107.894 108.800 0.168 0.000 2.442 215 G HA2 0.752 4.712 3.960 0.000 0.000 0.249 215 G HA3 0.752 4.712 3.960 0.000 0.000 0.249 215 G C 0.417 175.464 174.900 0.244 0.000 1.263 215 G CA 0.932 46.160 45.100 0.214 0.000 0.846 215 G HN 2.136 nan 8.290 nan 0.000 0.555 216 V N -1.132 118.956 119.914 0.290 0.000 3.206 216 V HA 0.942 5.062 4.120 0.000 0.000 0.305 216 V C -0.370 175.873 176.094 0.248 0.000 1.257 216 V CA -1.009 61.467 62.300 0.294 0.000 1.057 216 V CB 1.615 33.690 31.823 0.421 0.000 1.075 216 V HN 1.613 nan 8.190 nan 0.000 0.443 217 A N 1.537 124.395 122.820 0.063 0.000 2.375 217 A HA 0.924 5.244 4.320 0.000 0.000 0.291 217 A C -1.429 176.013 177.584 -0.236 0.000 1.160 217 A CA -0.255 51.635 52.037 -0.244 0.000 0.747 217 A CB 0.640 19.231 19.000 -0.682 0.000 1.170 217 A HN 0.863 nan 8.150 nan 0.000 0.458 218 F N 1.177 121.019 119.950 -0.180 0.000 2.593 218 F HA 0.536 5.063 4.527 0.000 0.000 0.320 218 F C 0.395 176.126 175.800 -0.115 0.000 1.060 218 F CA -0.737 57.199 58.000 -0.106 0.000 0.940 218 F CB 2.099 41.086 39.000 -0.023 0.000 1.268 218 F HN 0.350 nan 8.300 nan 0.000 0.475 219 V N 4.050 124.027 119.914 0.105 0.000 2.843 219 V HA 0.140 4.260 4.120 0.000 0.000 0.305 219 V C -1.900 174.246 176.094 0.086 0.000 1.065 219 V CA -1.239 61.081 62.300 0.033 0.000 1.116 219 V CB 0.263 32.096 31.823 0.018 0.000 0.968 219 V HN 0.472 nan 8.190 nan 0.000 0.487 220 P HA 0.094 nan 4.420 nan 0.000 0.271 220 P C -0.682 176.699 177.300 0.135 0.000 1.216 220 P CA -0.369 62.756 63.100 0.042 0.000 0.776 220 P CB 0.852 32.390 31.700 -0.269 0.000 0.881 221 L N 4.592 125.968 121.223 0.255 0.000 2.315 221 L HA 0.318 4.658 4.340 0.000 0.000 0.283 221 L C -0.297 176.690 176.870 0.194 0.000 1.089 221 L CA -0.090 54.851 54.840 0.168 0.000 0.833 221 L CB -0.408 41.721 42.059 0.117 0.000 1.170 221 L HN 0.221 nan 8.230 nan 0.000 0.442 222 I N 6.035 126.675 120.570 0.118 0.000 2.339 222 I HA 0.767 4.937 4.170 0.000 0.000 0.290 222 I C 0.625 176.784 176.117 0.069 0.000 0.994 222 I CA -0.158 61.202 61.300 0.101 0.000 1.191 222 I CB 1.072 39.110 38.000 0.064 0.000 1.343 222 I HN 0.812 nan 8.210 nan 0.000 0.458 223 G N 4.087 112.921 108.800 0.056 0.000 2.321 223 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 223 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 223 G C -0.014 174.886 174.900 0.001 0.000 1.287 223 G CA -0.509 44.616 45.100 0.040 0.000 0.846 223 G HN 0.541 nan 8.290 nan 0.000 0.508 224 E N -1.256 118.941 120.200 -0.004 0.000 2.085 224 E HA -0.124 4.226 4.350 0.000 0.000 0.194 224 E C 0.680 177.081 176.600 -0.331 0.000 0.994 224 E CA 1.441 57.757 56.400 -0.140 0.000 0.801 224 E CB -0.071 29.571 29.700 -0.096 0.000 0.743 224 E HN 0.447 nan 8.360 nan 0.000 0.453 225 Y N -0.944 119.329 120.300 -0.046 0.000 2.681 225 Y HA 0.353 4.903 4.550 0.000 0.000 0.267 225 Y C 0.656 176.483 175.900 -0.121 0.000 1.166 225 Y CA -0.150 57.904 58.100 -0.077 0.000 1.209 225 Y CB 1.303 39.729 38.460 -0.057 0.000 1.161 225 Y HN 0.040 nan 8.280 nan 0.000 0.534 226 G N -1.472 107.300 108.800 -0.046 0.000 3.252 226 G HA2 0.293 4.253 3.960 0.000 0.000 0.181 226 G HA3 0.293 4.253 3.960 0.000 0.000 0.181 226 G C -1.569 173.195 174.900 -0.226 0.000 1.187 226 G CA -0.868 44.155 45.100 -0.128 0.000 0.886 226 G HN 0.127 nan 8.290 nan 0.000 0.615 227 W N 1.640 122.901 121.300 -0.065 0.000 2.266 227 W HA 0.552 5.212 4.660 0.000 0.000 0.317 227 W C 0.711 177.177 176.519 -0.088 0.000 1.310 227 W CA -0.266 57.012 57.345 -0.111 0.000 1.207 227 W CB 0.949 30.255 29.460 -0.256 0.000 1.199 227 W HN 0.172 nan 8.180 nan 0.000 0.544 228 K N 0.000 120.490 120.400 0.149 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.335 56.287 0.080 0.000 0.838 228 K CB 0.000 32.513 32.500 0.022 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543