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 1ni1_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.784 176.870 -0.143 0.000 1.165 23 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 23 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 24 Y N 2.531 122.695 120.300 -0.226 0.000 2.132 24 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 24 Y C 2.025 177.625 175.900 -0.500 0.000 1.193 24 Y CA 2.540 60.484 58.100 -0.259 0.000 1.157 24 Y CB 0.310 38.647 38.460 -0.206 0.000 0.966 24 Y HN 0.638 nan 8.280 nan 0.000 0.511 25 S N 0.140 115.561 115.700 -0.466 0.000 2.406 25 S HA -0.055 4.416 4.470 0.000 0.000 0.228 25 S C 1.683 175.663 174.600 -1.034 0.000 1.020 25 S CA 1.085 58.605 58.200 -1.132 0.000 0.965 25 S CB -0.199 62.297 63.200 -1.173 0.000 0.798 25 S HN 0.410 nan 8.310 nan 0.000 0.488 26 L N 0.947 121.808 121.223 -0.604 0.000 2.558 26 L HA 0.198 4.538 4.340 0.000 0.000 0.225 26 L C 0.960 177.689 176.870 -0.234 0.000 1.128 26 L CA 0.401 55.020 54.840 -0.368 0.000 0.868 26 L CB -0.631 41.272 42.059 -0.260 0.000 1.006 26 L HN 0.187 nan 8.230 nan 0.000 0.454 27 R N 0.782 121.114 120.500 -0.280 0.000 2.697 27 R HA -0.065 4.275 4.340 0.000 0.000 0.265 27 R C -1.121 175.119 176.300 -0.101 0.000 1.009 27 R CA -0.783 55.207 56.100 -0.184 0.000 1.099 27 R CB 0.462 30.617 30.300 -0.241 0.000 0.965 27 R HN -0.077 nan 8.270 nan 0.000 0.428 28 P HA -0.179 nan 4.420 nan 0.000 0.217 28 P C 0.534 177.835 177.300 0.001 0.000 1.151 28 P CA 1.079 64.175 63.100 -0.006 0.000 0.828 28 P CB 0.098 31.794 31.700 -0.006 0.000 0.788 29 E N -0.296 119.888 120.200 -0.028 0.000 2.110 29 E HA -0.280 4.070 4.350 0.000 0.000 0.193 29 E C 1.971 178.561 176.600 -0.018 0.000 0.988 29 E CA 1.137 57.520 56.400 -0.028 0.000 0.804 29 E CB -1.679 27.992 29.700 -0.048 0.000 0.745 29 E HN 0.415 nan 8.360 nan 0.000 0.458 30 H N 1.592 120.563 119.070 -0.165 0.000 2.362 30 H HA -0.196 4.360 4.556 0.000 0.000 0.294 30 H C 2.037 177.391 175.328 0.045 0.000 1.113 30 H CA 2.244 58.197 56.048 -0.158 0.000 1.253 30 H CB -0.033 29.561 29.762 -0.279 0.000 1.363 30 H HN 0.310 nan 8.280 nan 0.000 0.494 31 A N 1.824 124.702 122.820 0.097 0.000 1.997 31 A HA -0.249 4.072 4.320 0.000 0.000 0.221 31 A C 2.370 179.941 177.584 -0.021 0.000 1.172 31 A CA 1.992 54.078 52.037 0.081 0.000 0.645 31 A CB -0.700 18.348 19.000 0.080 0.000 0.813 31 A HN 0.735 nan 8.150 nan 0.000 0.454 32 R N -1.055 119.424 120.500 -0.036 0.000 2.339 32 R HA 0.047 4.387 4.340 0.000 0.000 0.199 32 R C 0.264 176.524 176.300 -0.067 0.000 1.018 32 R CA 0.944 57.015 56.100 -0.047 0.000 1.036 32 R CB -0.077 30.204 30.300 -0.031 0.000 0.899 32 R HN 0.214 nan 8.270 nan 0.000 0.473 33 E N 1.058 121.197 120.200 -0.102 0.000 2.476 33 E HA 0.085 4.436 4.350 0.000 0.000 0.191 33 E C 0.097 176.651 176.600 -0.076 0.000 1.064 33 E CA 0.037 56.381 56.400 -0.092 0.000 0.866 33 E CB 0.061 29.639 29.700 -0.204 0.000 0.952 33 E HN 0.207 nan 8.360 nan 0.000 0.492 34 R N 0.244 120.646 120.500 -0.163 0.000 2.995 34 R HA 0.105 4.446 4.340 0.000 0.000 0.287 34 R C 0.598 176.804 176.300 -0.157 0.000 1.168 34 R CA -0.605 55.327 56.100 -0.281 0.000 1.183 34 R CB -0.372 29.747 30.300 -0.303 0.000 1.157 34 R HN 0.056 nan 8.270 nan 0.000 0.577 35 L N 1.658 122.784 121.223 -0.161 0.000 2.326 35 L HA 0.151 4.491 4.340 0.000 0.000 0.278 35 L C -0.346 176.480 176.870 -0.072 0.000 1.092 35 L CA 0.292 55.076 54.840 -0.093 0.000 0.810 35 L CB 0.892 42.901 42.059 -0.085 0.000 1.153 35 L HN 0.330 nan 8.230 nan 0.000 0.439 36 Q N 3.692 123.464 119.800 -0.047 0.000 2.509 36 Q HA 0.180 4.520 4.340 0.000 0.000 0.236 36 Q C -0.468 175.516 176.000 -0.026 0.000 1.073 36 Q CA -0.377 55.405 55.803 -0.036 0.000 0.867 36 Q CB 0.790 29.512 28.738 -0.027 0.000 1.181 36 Q HN 0.765 nan 8.270 nan 0.000 0.526 37 D N 2.007 122.390 120.400 -0.028 0.000 2.355 37 D HA -0.120 4.521 4.640 0.000 0.000 0.253 37 D C -0.375 175.917 176.300 -0.013 0.000 1.187 37 D CA -0.136 53.852 54.000 -0.020 0.000 0.900 37 D CB -0.137 40.650 40.800 -0.022 0.000 0.915 37 D HN 0.423 nan 8.370 nan 0.000 0.516 38 D N 0.090 120.482 120.400 -0.013 0.000 2.755 38 D HA -0.294 4.346 4.640 0.000 0.000 0.228 38 D C 0.087 176.382 176.300 -0.008 0.000 1.172 38 D CA 1.010 55.005 54.000 -0.009 0.000 0.630 38 D CB -1.367 39.430 40.800 -0.004 0.000 1.040 38 D HN 0.309 nan 8.370 nan 0.000 0.418 39 S N -2.668 113.025 115.700 -0.011 0.000 3.011 39 S HA -0.261 4.209 4.470 0.000 0.000 0.278 39 S C 0.457 175.052 174.600 -0.008 0.000 1.300 39 S CA 1.226 59.420 58.200 -0.010 0.000 1.248 39 S CB -0.590 62.605 63.200 -0.008 0.000 1.517 39 S HN 0.438 nan 8.310 nan 0.000 0.685 40 V N 1.412 121.322 119.914 -0.006 0.000 2.333 40 V HA 0.528 4.649 4.120 0.000 0.000 0.274 40 V C 0.213 176.304 176.094 -0.004 0.000 1.028 40 V CA -0.583 61.715 62.300 -0.004 0.000 0.851 40 V CB 1.454 33.276 31.823 -0.001 0.000 1.000 40 V HN 0.305 nan 8.190 nan 0.000 0.456 41 E N 3.127 123.325 120.200 -0.005 0.000 2.283 41 E HA 0.633 4.983 4.350 0.000 0.000 0.278 41 E C 0.124 176.724 176.600 -0.001 0.000 1.027 41 E CA -0.120 56.277 56.400 -0.005 0.000 0.843 41 E CB 1.440 31.136 29.700 -0.006 0.000 1.062 41 E HN 0.995 nan 8.360 nan 0.000 0.401 42 T N -1.444 113.110 114.554 0.000 0.000 2.787 42 T HA 0.201 4.551 4.350 0.000 0.000 0.297 42 T C 0.887 175.590 174.700 0.005 0.000 1.221 42 T CA -0.700 61.402 62.100 0.004 0.000 1.006 42 T CB 0.771 69.644 68.868 0.008 0.000 1.328 42 T HN 0.099 nan 8.240 nan 0.000 0.509 43 V N 0.801 120.721 119.914 0.009 0.000 2.490 43 V HA -0.112 4.008 4.120 0.000 0.000 0.250 43 V C 2.812 178.912 176.094 0.011 0.000 1.061 43 V CA 2.414 64.720 62.300 0.010 0.000 1.064 43 V CB -1.693 30.138 31.823 0.015 0.000 0.670 43 V HN 1.050 nan 8.190 nan 0.000 0.461 44 T N 1.040 115.602 114.554 0.013 0.000 2.588 44 T HA -0.195 4.155 4.350 0.000 0.000 0.261 44 T C 2.229 176.933 174.700 0.006 0.000 1.069 44 T CA 2.281 64.390 62.100 0.014 0.000 1.172 44 T CB -0.503 68.376 68.868 0.019 0.000 0.863 44 T HN 0.743 nan 8.240 nan 0.000 0.408 45 S N 1.868 117.570 115.700 0.002 0.000 2.365 45 S HA -0.159 4.311 4.470 0.000 0.000 0.225 45 S C 2.084 176.677 174.600 -0.012 0.000 1.039 45 S CA 1.430 59.625 58.200 -0.008 0.000 1.033 45 S CB -1.129 62.065 63.200 -0.010 0.000 0.887 45 S HN 0.462 nan 8.310 nan 0.000 0.447 46 I N 2.109 122.674 120.570 -0.009 0.000 2.087 46 I HA -0.221 3.949 4.170 0.000 0.000 0.240 46 I C 3.021 179.132 176.117 -0.010 0.000 1.054 46 I CA 1.957 63.251 61.300 -0.011 0.000 1.311 46 I CB -0.460 37.537 38.000 -0.006 0.000 1.024 46 I HN 0.280 nan 8.210 nan 0.000 0.402 47 E N 0.190 120.389 120.200 -0.002 0.000 2.153 47 E HA -0.235 4.115 4.350 0.000 0.000 0.194 47 E C 2.117 178.717 176.600 -0.000 0.000 0.988 47 E CA 0.969 57.370 56.400 0.002 0.000 0.811 47 E CB -0.301 29.405 29.700 0.011 0.000 0.746 47 E HN 0.469 nan 8.360 nan 0.000 0.466 48 Q N -0.067 119.730 119.800 -0.004 0.000 2.172 48 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 48 Q C 1.984 177.969 176.000 -0.025 0.000 0.964 48 Q CA 1.080 56.879 55.803 -0.007 0.000 0.855 48 Q CB -0.100 28.632 28.738 -0.009 0.000 0.918 48 Q HN 0.225 nan 8.270 nan 0.000 0.444 49 A N 1.292 124.091 122.820 -0.035 0.000 1.902 49 A HA -0.181 4.139 4.320 0.000 0.000 0.217 49 A C 2.039 179.593 177.584 -0.050 0.000 1.181 49 A CA 1.405 53.408 52.037 -0.057 0.000 0.623 49 A CB -0.308 18.663 19.000 -0.049 0.000 0.818 49 A HN 0.248 nan 8.150 nan 0.000 0.443 50 K N -0.160 120.222 120.400 -0.030 0.000 2.063 50 K HA -0.137 4.184 4.320 0.000 0.000 0.208 50 K C 1.925 178.514 176.600 -0.019 0.000 1.048 50 K CA 1.761 58.034 56.287 -0.024 0.000 0.928 50 K CB -0.597 31.895 32.500 -0.014 0.000 0.713 50 K HN 0.463 nan 8.250 nan 0.000 0.442 51 V N 0.837 120.748 119.914 -0.005 0.000 2.407 51 V HA -0.141 3.979 4.120 0.000 0.000 0.245 51 V C 2.120 178.238 176.094 0.041 0.000 1.041 51 V CA 1.401 63.713 62.300 0.019 0.000 1.040 51 V CB -0.610 31.236 31.823 0.038 0.000 0.671 51 V HN 0.255 nan 8.190 nan 0.000 0.455 52 E N 0.019 120.225 120.200 0.010 0.000 2.118 52 E HA -0.268 4.082 4.350 0.000 0.000 0.195 52 E C 2.298 178.848 176.600 -0.083 0.000 0.992 52 E CA 1.446 57.821 56.400 -0.042 0.000 0.804 52 E CB -0.032 29.514 29.700 -0.257 0.000 0.741 52 E HN 0.504 nan 8.360 nan 0.000 0.458 53 E N 0.761 120.913 120.200 -0.081 0.000 2.112 53 E HA -0.078 4.273 4.350 0.000 0.000 0.190 53 E C 1.645 178.227 176.600 -0.030 0.000 0.979 53 E CA 0.932 57.292 56.400 -0.066 0.000 0.814 53 E CB 0.117 29.778 29.700 -0.066 0.000 0.762 53 E HN 0.082 nan 8.360 nan 0.000 0.460 54 K N 0.240 120.625 120.400 -0.025 0.000 1.991 54 K HA -0.122 4.198 4.320 0.000 0.000 0.212 54 K C 2.042 178.605 176.600 -0.062 0.000 1.049 54 K CA 1.391 57.653 56.287 -0.041 0.000 0.932 54 K CB -0.286 32.196 32.500 -0.030 0.000 0.717 54 K HN 0.151 nan 8.250 nan 0.000 0.441 55 I N 1.667 122.214 120.570 -0.038 0.000 2.194 55 I HA -0.294 3.876 4.170 0.000 0.000 0.246 55 I C 2.536 178.462 176.117 -0.319 0.000 1.093 55 I CA 1.485 62.664 61.300 -0.202 0.000 1.355 55 I CB -1.156 36.782 38.000 -0.103 0.000 1.046 55 I HN 0.277 nan 8.210 nan 0.000 0.413 56 Q N 1.627 121.466 119.800 0.065 0.000 1.998 56 Q HA -0.250 4.090 4.340 0.000 0.000 0.209 56 Q C 2.063 178.098 176.000 0.059 0.000 1.002 56 Q CA 2.211 58.152 55.803 0.230 0.000 0.858 56 Q CB -0.377 28.471 28.738 0.184 0.000 0.932 56 Q HN 0.526 nan 8.270 nan 0.000 0.416 57 E N -0.839 119.329 120.200 -0.054 0.000 2.136 57 E HA -0.260 4.090 4.350 0.000 0.000 0.208 57 E C 1.921 178.440 176.600 -0.136 0.000 1.035 57 E CA 1.768 58.076 56.400 -0.152 0.000 0.838 57 E CB -0.569 29.033 29.700 -0.164 0.000 0.748 57 E HN 0.400 nan 8.360 nan 0.000 0.459 58 V N -0.118 119.723 119.914 -0.122 0.000 2.719 58 V HA -0.147 3.973 4.120 0.000 0.000 0.252 58 V C 1.777 177.945 176.094 0.124 0.000 1.065 58 V CA 1.166 63.415 62.300 -0.084 0.000 1.086 58 V CB -0.459 31.282 31.823 -0.136 0.000 0.700 58 V HN 0.252 nan 8.190 nan 0.000 0.467 59 F N 1.083 121.079 119.950 0.077 0.000 2.084 59 F HA -0.102 4.425 4.527 0.000 0.000 0.296 59 F C 2.535 178.443 175.800 0.179 0.000 1.111 59 F CA 1.335 59.413 58.000 0.130 0.000 1.224 59 F CB -0.205 38.855 39.000 0.101 0.000 0.991 59 F HN 0.211 nan 8.300 nan 0.000 0.471 60 S N -0.457 115.423 115.700 0.300 0.000 2.607 60 S HA -0.109 4.361 4.470 0.000 0.000 0.224 60 S C 1.847 176.521 174.600 0.123 0.000 0.969 60 S CA 0.598 58.927 58.200 0.216 0.000 0.927 60 S CB -0.127 63.163 63.200 0.151 0.000 0.772 60 S HN 0.372 nan 8.310 nan 0.000 0.533 61 S N 1.652 117.367 115.700 0.026 0.000 2.365 61 S HA -0.236 4.234 4.470 0.000 0.000 0.225 61 S C 1.569 176.159 174.600 -0.018 0.000 1.039 61 S CA 1.276 59.406 58.200 -0.116 0.000 1.033 61 S CB -0.552 62.492 63.200 -0.260 0.000 0.887 61 S HN 0.579 nan 8.310 nan 0.000 0.447 62 Y N 2.369 122.709 120.300 0.066 0.000 2.060 62 Y HA -0.073 4.478 4.550 0.000 0.000 0.276 62 Y C 2.457 178.391 175.900 0.056 0.000 1.127 62 Y CA 1.775 59.909 58.100 0.056 0.000 1.104 62 Y CB -0.608 37.881 38.460 0.048 0.000 0.983 62 Y HN 0.398 nan 8.280 nan 0.000 0.483 63 K N -0.485 120.088 120.400 0.288 0.000 2.675 63 K HA -0.146 4.174 4.320 0.000 0.000 0.194 63 K C 0.810 177.468 176.600 0.097 0.000 1.029 63 K CA 1.097 57.486 56.287 0.170 0.000 0.980 63 K CB -0.563 32.041 32.500 0.174 0.000 0.803 63 K HN 0.312 nan 8.250 nan 0.000 0.493 64 F N 0.668 120.527 119.950 -0.153 0.000 2.557 64 F HA 0.220 4.747 4.527 0.000 0.000 0.278 64 F C 0.855 176.328 175.800 -0.545 0.000 1.051 64 F CA -0.044 57.787 58.000 -0.282 0.000 1.357 64 F CB 0.367 39.292 39.000 -0.126 0.000 1.104 64 F HN 0.044 nan 8.300 nan 0.000 0.654 65 N N -0.677 117.936 118.700 -0.146 0.000 2.336 65 N HA 0.039 4.780 4.740 0.000 0.000 0.189 65 N C -0.945 174.521 175.510 -0.073 0.000 1.113 65 N CA 0.267 53.243 53.050 -0.122 0.000 0.858 65 N CB -0.583 37.906 38.487 0.002 0.000 0.970 65 N HN 0.206 nan 8.380 nan 0.000 0.471 66 H N -0.958 118.165 119.070 0.088 0.000 2.882 66 H HA -0.126 4.430 4.556 0.000 0.000 0.340 66 H C -0.981 174.393 175.328 0.076 0.000 1.195 66 H CA 0.258 56.345 56.048 0.064 0.000 1.152 66 H CB -1.967 27.810 29.762 0.024 0.000 1.590 66 H HN 0.167 nan 8.280 nan 0.000 0.421 67 L N 0.009 121.332 121.223 0.167 0.000 2.393 67 L HA 0.561 4.902 4.340 0.000 0.000 0.260 67 L C -0.011 176.968 176.870 0.181 0.000 1.002 67 L CA -1.617 53.321 54.840 0.163 0.000 0.818 67 L CB 2.241 44.392 42.059 0.154 0.000 1.369 67 L HN 0.176 nan 8.230 nan 0.000 0.412 68 V N -0.198 119.794 119.914 0.131 0.000 2.455 68 V HA 0.321 4.442 4.120 0.000 0.000 0.273 68 V C -2.265 173.867 176.094 0.063 0.000 1.045 68 V CA -1.845 60.499 62.300 0.073 0.000 0.976 68 V CB -0.087 31.759 31.823 0.038 0.000 0.993 68 V HN 0.539 nan 8.190 nan 0.000 0.475 69 P HA 0.207 nan 4.420 nan 0.000 0.260 69 P C -0.358 176.820 177.300 -0.203 0.000 1.185 69 P CA 0.338 63.120 63.100 -0.530 0.000 0.763 69 P CB 0.184 31.453 31.700 -0.719 0.000 0.776 70 R N 3.794 124.274 120.500 -0.034 0.000 2.507 70 R HA 0.363 4.703 4.340 0.000 0.000 0.298 70 R C -1.452 174.880 176.300 0.055 0.000 1.087 70 R CA -0.666 55.445 56.100 0.019 0.000 0.917 70 R CB 0.239 30.577 30.300 0.062 0.000 1.173 70 R HN 0.130 nan 8.270 nan 0.000 0.472 71 L N 5.755 126.984 121.223 0.009 0.000 2.312 71 L HA 0.302 4.642 4.340 0.000 0.000 0.287 71 L C -0.084 176.805 176.870 0.031 0.000 1.091 71 L CA -0.196 54.664 54.840 0.034 0.000 0.846 71 L CB 1.049 43.113 42.059 0.008 0.000 1.219 71 L HN 0.543 nan 8.230 nan 0.000 0.439 72 V N 2.622 122.559 119.914 0.039 0.000 2.919 72 V HA 0.710 4.830 4.120 0.000 0.000 0.316 72 V C -0.825 175.280 176.094 0.019 0.000 1.077 72 V CA -1.108 61.205 62.300 0.020 0.000 0.977 72 V CB 2.298 34.126 31.823 0.009 0.000 1.039 72 V HN 0.500 nan 8.190 nan 0.000 0.441 73 L N 3.273 124.503 121.223 0.011 0.000 2.280 73 L HA 0.536 4.876 4.340 0.000 0.000 0.287 73 L C 0.561 177.386 176.870 -0.076 0.000 1.023 73 L CA -0.054 54.802 54.840 0.026 0.000 0.819 73 L CB 1.584 43.684 42.059 0.069 0.000 1.212 73 L HN 0.779 nan 8.230 nan 0.000 0.420 74 Q N 4.837 124.500 119.800 -0.229 0.000 2.216 74 Q HA -0.020 4.320 4.340 0.000 0.000 0.175 74 Q C 1.110 176.801 176.000 -0.515 0.000 0.816 74 Q CA 0.246 55.811 55.803 -0.396 0.000 1.016 74 Q CB -0.608 27.840 28.738 -0.483 0.000 1.400 74 Q HN 0.728 nan 8.270 nan 0.000 0.373 75 R N 0.403 120.772 120.500 -0.218 0.000 2.189 75 R HA -0.263 4.077 4.340 0.000 0.000 0.252 75 R C 1.741 177.990 176.300 -0.085 0.000 1.134 75 R CA 1.721 57.779 56.100 -0.071 0.000 0.954 75 R CB -0.132 30.151 30.300 -0.029 0.000 0.890 75 R HN 0.228 nan 8.270 nan 0.000 0.443 76 E N 0.766 120.887 120.200 -0.131 0.000 2.118 76 E HA -0.172 4.178 4.350 0.000 0.000 0.195 76 E C 1.689 178.206 176.600 -0.138 0.000 0.992 76 E CA 1.432 57.743 56.400 -0.148 0.000 0.804 76 E CB 0.000 29.657 29.700 -0.073 0.000 0.741 76 E HN 0.004 nan 8.360 nan 0.000 0.458 77 K N -0.784 119.550 120.400 -0.109 0.000 2.296 77 K HA -0.034 4.286 4.320 0.000 0.000 0.200 77 K C 1.641 178.294 176.600 0.088 0.000 1.048 77 K CA 0.848 57.130 56.287 -0.008 0.000 0.966 77 K CB -0.071 32.375 32.500 -0.090 0.000 0.754 77 K HN 0.224 nan 8.250 nan 0.000 0.466 78 H N -1.696 117.417 119.070 0.071 0.000 2.448 78 H HA 0.024 4.580 4.556 0.000 0.000 0.292 78 H C 1.491 176.898 175.328 0.131 0.000 1.035 78 H CA 0.781 56.899 56.048 0.115 0.000 1.349 78 H CB -0.291 29.513 29.762 0.069 0.000 1.425 78 H HN 0.158 nan 8.280 nan 0.000 0.539 79 F N 1.263 121.226 119.950 0.020 0.000 2.146 79 F HA -0.140 4.387 4.527 0.000 0.000 0.298 79 F C 2.132 177.890 175.800 -0.070 0.000 1.096 79 F CA 1.528 59.471 58.000 -0.095 0.000 1.275 79 F CB -0.111 38.722 39.000 -0.279 0.000 1.008 79 F HN 0.179 nan 8.300 nan 0.000 0.480 80 H N -2.719 116.466 119.070 0.192 0.000 2.403 80 H HA -0.120 4.437 4.556 0.000 0.000 0.298 80 H C 1.816 177.176 175.328 0.053 0.000 1.059 80 H CA 1.364 57.463 56.048 0.085 0.000 1.363 80 H CB -0.441 29.425 29.762 0.172 0.000 1.410 80 H HN 0.384 nan 8.280 nan 0.000 0.528 81 Y N 1.562 121.931 120.300 0.114 0.000 2.207 81 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 81 Y C 1.709 177.687 175.900 0.130 0.000 1.156 81 Y CA 1.320 59.478 58.100 0.097 0.000 1.182 81 Y CB -0.387 38.114 38.460 0.068 0.000 0.979 81 Y HN 0.076 nan 8.280 nan 0.000 0.521 82 L N 0.091 121.255 121.223 -0.098 0.000 2.062 82 L HA -0.114 4.226 4.340 0.000 0.000 0.202 82 L C 2.609 179.295 176.870 -0.306 0.000 1.079 82 L CA 1.342 56.062 54.840 -0.200 0.000 0.755 82 L CB -0.901 41.080 42.059 -0.131 0.000 0.913 82 L HN -0.007 nan 8.230 nan 0.000 0.445 83 K N 1.430 121.546 120.400 -0.473 0.000 2.108 83 K HA -0.338 3.982 4.320 0.000 0.000 0.219 83 K C 2.206 178.642 176.600 -0.273 0.000 1.054 83 K CA 2.940 58.932 56.287 -0.493 0.000 0.945 83 K CB -0.176 31.922 32.500 -0.671 0.000 0.728 83 K HN 0.411 nan 8.250 nan 0.000 0.462 84 R N -0.934 119.447 120.500 -0.199 0.000 2.100 84 R HA 0.053 4.393 4.340 0.000 0.000 0.220 84 R C 2.552 178.719 176.300 -0.222 0.000 1.091 84 R CA 1.222 57.229 56.100 -0.155 0.000 0.986 84 R CB -1.147 29.106 30.300 -0.078 0.000 0.888 84 R HN 0.249 nan 8.270 nan 0.000 0.444 85 G N 2.253 110.884 108.800 -0.280 0.000 2.475 85 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 85 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 85 G C 1.353 175.915 174.900 -0.564 0.000 1.125 85 G CA 0.930 45.740 45.100 -0.483 0.000 0.755 85 G HN 0.345 nan 8.290 nan 0.000 0.565 86 L N 0.365 121.323 121.223 -0.442 0.000 2.633 86 L HA 0.262 4.602 4.340 0.000 0.000 0.235 86 L C 2.075 178.757 176.870 -0.314 0.000 1.163 86 L CA 1.727 56.342 54.840 -0.375 0.000 0.859 86 L CB -0.015 41.872 42.059 -0.286 0.000 0.973 86 L HN 0.313 nan 8.230 nan 0.000 0.451 87 R N -0.593 119.736 120.500 -0.284 0.000 2.556 87 R HA 0.320 4.660 4.340 0.000 0.000 0.276 87 R C -0.069 176.104 176.300 -0.212 0.000 0.931 87 R CA 0.027 55.989 56.100 -0.230 0.000 1.061 87 R CB 0.208 30.409 30.300 -0.167 0.000 1.432 87 R HN 0.466 nan 8.270 nan 0.000 0.547 88 Q N 0.482 120.146 119.800 -0.226 0.000 2.574 88 Q HA 0.348 4.689 4.340 0.000 0.000 0.265 88 Q C -2.025 173.864 176.000 -0.185 0.000 0.975 88 Q CA -0.759 54.940 55.803 -0.174 0.000 0.923 88 Q CB 1.135 29.806 28.738 -0.112 0.000 1.518 88 Q HN 0.167 nan 8.270 nan 0.000 0.401 89 L N 0.961 122.097 121.223 -0.144 0.000 2.403 89 L HA 0.658 4.998 4.340 0.000 0.000 0.253 89 L C 0.250 177.127 176.870 0.012 0.000 1.045 89 L CA -0.961 53.809 54.840 -0.117 0.000 0.845 89 L CB 2.174 44.073 42.059 -0.267 0.000 1.447 89 L HN 0.886 nan 8.230 nan 0.000 0.411 90 T N -3.915 110.699 114.554 0.099 0.000 2.788 90 T HA 0.146 4.496 4.350 0.000 0.000 0.280 90 T C 0.418 175.214 174.700 0.161 0.000 0.984 90 T CA -0.277 61.898 62.100 0.126 0.000 0.972 90 T CB 0.652 69.608 68.868 0.145 0.000 1.039 90 T HN 0.727 nan 8.240 nan 0.000 0.530 91 D N -0.665 119.806 120.400 0.118 0.000 2.348 91 D HA 0.213 4.853 4.640 0.000 0.000 0.248 91 D C 1.480 177.851 176.300 0.118 0.000 1.142 91 D CA 0.305 54.369 54.000 0.107 0.000 0.904 91 D CB -0.490 40.352 40.800 0.071 0.000 0.901 91 D HN 0.620 nan 8.370 nan 0.000 0.523 92 A N -0.514 122.409 122.820 0.171 0.000 2.095 92 A HA 0.049 4.369 4.320 0.000 0.000 0.212 92 A C 0.913 178.544 177.584 0.078 0.000 1.162 92 A CA 0.076 52.188 52.037 0.126 0.000 0.753 92 A CB -0.465 18.632 19.000 0.162 0.000 0.840 92 A HN 0.298 nan 8.150 nan 0.000 0.468 93 Y N 0.720 121.081 120.300 0.102 0.000 2.537 93 Y HA 0.186 4.736 4.550 0.000 0.000 0.303 93 Y C 1.731 177.685 175.900 0.090 0.000 1.176 93 Y CA -0.088 58.083 58.100 0.119 0.000 1.273 93 Y CB -0.120 38.422 38.460 0.136 0.000 1.110 93 Y HN 0.453 nan 8.280 nan 0.000 0.518 94 E N -0.557 119.725 120.200 0.136 0.000 2.106 94 E HA -0.202 4.148 4.350 0.000 0.000 0.192 94 E C 2.041 178.686 176.600 0.075 0.000 0.984 94 E CA 1.471 57.931 56.400 0.099 0.000 0.806 94 E CB -0.132 29.610 29.700 0.069 0.000 0.750 94 E HN 0.633 nan 8.360 nan 0.000 0.458 95 C N -0.221 119.104 119.300 0.042 0.000 2.443 95 C HA 0.040 4.500 4.460 0.000 0.000 0.290 95 C C 1.646 176.667 174.990 0.051 0.000 1.476 95 C CA -0.018 59.016 59.018 0.027 0.000 1.772 95 C CB -1.182 26.552 27.740 -0.010 0.000 1.714 95 C HN 0.213 nan 8.230 nan 0.000 0.562 96 L N 0.642 121.923 121.223 0.097 0.000 3.066 96 L HA 0.235 4.575 4.340 0.000 0.000 0.265 96 L C 1.557 178.525 176.870 0.164 0.000 1.232 96 L CA 0.130 55.066 54.840 0.160 0.000 1.031 96 L CB -0.236 41.983 42.059 0.266 0.000 1.379 96 L HN 0.134 nan 8.230 nan 0.000 0.563 97 D N 1.379 121.851 120.400 0.119 0.000 2.310 97 D HA -0.126 4.514 4.640 0.000 0.000 0.212 97 D C 1.717 178.072 176.300 0.091 0.000 0.965 97 D CA 1.135 55.197 54.000 0.104 0.000 0.879 97 D CB 0.528 41.373 40.800 0.074 0.000 0.921 97 D HN 0.301 nan 8.370 nan 0.000 0.510 98 A N -0.934 121.935 122.820 0.082 0.000 2.465 98 A HA 0.335 4.656 4.320 0.000 0.000 0.255 98 A C 1.015 178.651 177.584 0.086 0.000 1.274 98 A CA -0.173 51.897 52.037 0.056 0.000 0.920 98 A CB 0.453 19.465 19.000 0.020 0.000 1.033 98 A HN 0.076 nan 8.150 nan 0.000 0.516 99 S N -0.681 115.109 115.700 0.149 0.000 2.941 99 S HA 0.170 4.640 4.470 0.000 0.000 0.251 99 S C 1.115 175.829 174.600 0.189 0.000 1.029 99 S CA -0.526 57.812 58.200 0.230 0.000 1.062 99 S CB 0.107 63.504 63.200 0.330 0.000 0.977 99 S HN 0.563 nan 8.310 nan 0.000 0.552 100 R N 2.071 122.667 120.500 0.160 0.000 2.105 100 R HA -0.077 4.263 4.340 0.000 0.000 0.239 100 R C -1.054 175.315 176.300 0.115 0.000 1.135 100 R CA 1.576 57.772 56.100 0.160 0.000 0.967 100 R CB -1.547 28.918 30.300 0.275 0.000 0.861 100 R HN 0.322 nan 8.270 nan 0.000 0.442 101 P HA -0.170 nan 4.420 nan 0.000 0.218 101 P C 0.554 177.755 177.300 -0.164 0.000 1.149 101 P CA 1.072 64.135 63.100 -0.060 0.000 0.817 101 P CB -0.122 31.460 31.700 -0.198 0.000 0.785 102 W N -0.166 120.934 121.300 -0.333 0.000 2.333 102 W HA -0.142 4.518 4.660 0.000 0.000 0.316 102 W C 2.221 178.136 176.519 -1.007 0.000 1.215 102 W CA 0.461 57.339 57.345 -0.777 0.000 1.278 102 W CB -0.848 28.048 29.460 -0.941 0.000 1.154 102 W HN -0.171 nan 8.180 nan 0.000 0.486 103 L N -0.759 120.307 121.223 -0.262 0.000 2.089 103 L HA -0.347 3.994 4.340 0.000 0.000 0.213 103 L C 2.335 179.161 176.870 -0.072 0.000 1.079 103 L CA 1.346 56.180 54.840 -0.010 0.000 0.758 103 L CB -1.131 40.942 42.059 0.022 0.000 0.891 103 L HN 0.165 nan 8.230 nan 0.000 0.433 104 C N -1.418 117.818 119.300 -0.107 0.000 2.462 104 C HA -0.219 4.241 4.460 0.000 0.000 0.278 104 C C 2.742 177.713 174.990 -0.033 0.000 1.253 104 C CA 0.547 59.509 59.018 -0.094 0.000 1.713 104 C CB -0.846 26.852 27.740 -0.069 0.000 2.049 104 C HN 0.567 nan 8.230 nan 0.000 0.477 105 Y N 0.823 121.025 120.300 -0.164 0.000 2.165 105 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 105 Y C 2.256 178.209 175.900 0.088 0.000 1.155 105 Y CA 1.435 59.473 58.100 -0.104 0.000 1.164 105 Y CB -0.695 37.647 38.460 -0.196 0.000 0.978 105 Y HN 0.405 nan 8.280 nan 0.000 0.513 106 W N 0.396 121.608 121.300 -0.147 0.000 2.355 106 W HA -0.201 4.460 4.660 0.000 0.000 0.309 106 W C 2.474 178.860 176.519 -0.221 0.000 1.206 106 W CA 1.456 58.636 57.345 -0.276 0.000 1.284 106 W CB -1.306 28.161 29.460 0.011 0.000 1.145 106 W HN 0.178 nan 8.180 nan 0.000 0.502 107 I N -0.577 120.041 120.570 0.080 0.000 2.141 107 I HA -0.299 3.871 4.170 0.000 0.000 0.236 107 I C 2.566 178.642 176.117 -0.068 0.000 1.071 107 I CA 0.728 62.010 61.300 -0.031 0.000 1.345 107 I CB -1.081 36.818 38.000 -0.169 0.000 1.066 107 I HN -0.216 nan 8.210 nan 0.000 0.406 108 L N 0.550 121.733 121.223 -0.067 0.000 2.010 108 L HA -0.346 3.994 4.340 0.000 0.000 0.219 108 L C 2.788 179.650 176.870 -0.014 0.000 1.077 108 L CA 2.413 57.231 54.840 -0.037 0.000 0.773 108 L CB -1.651 40.406 42.059 -0.003 0.000 0.892 108 L HN 0.433 nan 8.230 nan 0.000 0.436 109 H N -0.613 118.350 119.070 -0.178 0.000 2.353 109 H HA -0.102 4.454 4.556 0.000 0.000 0.300 109 H C 2.410 177.642 175.328 -0.160 0.000 1.090 109 H CA 1.813 57.741 56.048 -0.200 0.000 1.327 109 H CB 0.128 29.588 29.762 -0.503 0.000 1.383 109 H HN 0.185 nan 8.280 nan 0.000 0.508 110 S N -0.130 115.432 115.700 -0.229 0.000 2.351 110 S HA -0.132 4.339 4.470 0.000 0.000 0.220 110 S C 2.362 176.882 174.600 -0.134 0.000 1.035 110 S CA 1.374 59.441 58.200 -0.221 0.000 1.031 110 S CB -0.408 62.724 63.200 -0.114 0.000 0.928 110 S HN 0.379 nan 8.310 nan 0.000 0.433 111 L N 1.357 122.537 121.223 -0.072 0.000 2.042 111 L HA -0.173 4.167 4.340 0.000 0.000 0.210 111 L C 2.741 179.608 176.870 -0.004 0.000 1.076 111 L CA 1.569 56.406 54.840 -0.004 0.000 0.749 111 L CB -0.591 41.462 42.059 -0.011 0.000 0.893 111 L HN 0.444 nan 8.230 nan 0.000 0.432 112 E N 0.646 120.820 120.200 -0.043 0.000 2.077 112 E HA -0.237 4.113 4.350 0.000 0.000 0.193 112 E C 2.360 178.921 176.600 -0.064 0.000 0.989 112 E CA 1.136 57.520 56.400 -0.027 0.000 0.800 112 E CB -0.009 29.698 29.700 0.013 0.000 0.746 112 E HN 0.490 nan 8.360 nan 0.000 0.452 113 L N 0.596 121.711 121.223 -0.179 0.000 2.141 113 L HA -0.103 4.237 4.340 0.000 0.000 0.209 113 L C 2.297 179.138 176.870 -0.048 0.000 1.094 113 L CA 0.645 55.386 54.840 -0.166 0.000 0.763 113 L CB -0.068 41.797 42.059 -0.323 0.000 0.908 113 L HN 0.278 nan 8.230 nan 0.000 0.437 114 L N -0.606 120.605 121.223 -0.021 0.000 2.599 114 L HA -0.028 4.312 4.340 0.000 0.000 0.230 114 L C 0.288 177.179 176.870 0.036 0.000 1.141 114 L CA -0.003 54.858 54.840 0.035 0.000 0.877 114 L CB -0.286 41.826 42.059 0.088 0.000 1.009 114 L HN 0.269 nan 8.230 nan 0.000 0.447 115 D N 1.010 121.424 120.400 0.023 0.000 2.746 115 D HA -0.180 4.460 4.640 0.000 0.000 0.241 115 D C 0.011 176.328 176.300 0.028 0.000 1.140 115 D CA 0.582 54.596 54.000 0.023 0.000 0.707 115 D CB -0.275 40.537 40.800 0.020 0.000 1.034 115 D HN 0.255 nan 8.370 nan 0.000 0.423 116 E N 0.340 120.575 120.200 0.058 0.000 2.264 116 E HA 0.654 5.004 4.350 0.000 0.000 0.260 116 E C -2.077 174.571 176.600 0.081 0.000 0.961 116 E CA -1.545 54.913 56.400 0.097 0.000 0.834 116 E CB 1.126 30.985 29.700 0.264 0.000 1.230 116 E HN 0.230 nan 8.360 nan 0.000 0.412 117 P HA 0.447 nan 4.420 nan 0.000 0.292 117 P C -0.730 176.608 177.300 0.064 0.000 1.283 117 P CA -0.621 62.515 63.100 0.058 0.000 0.835 117 P CB 0.845 32.570 31.700 0.040 0.000 1.017 118 I N 4.858 125.444 120.570 0.027 0.000 2.388 118 I HA 0.309 4.479 4.170 0.000 0.000 0.281 118 I C -1.929 174.187 176.117 -0.002 0.000 1.046 118 I CA -2.423 58.881 61.300 0.007 0.000 1.187 118 I CB 0.145 38.139 38.000 -0.011 0.000 1.351 118 I HN 0.223 nan 8.210 nan 0.000 0.472 119 P HA -0.060 nan 4.420 nan 0.000 0.275 119 P C 0.416 177.707 177.300 -0.016 0.000 1.239 119 P CA 0.072 63.171 63.100 -0.002 0.000 0.820 119 P CB 0.475 32.177 31.700 0.002 0.000 0.909 120 Q N -0.262 119.528 119.800 -0.016 0.000 2.425 120 Q HA 0.032 4.373 4.340 0.000 0.000 0.204 120 Q C 1.507 177.494 176.000 -0.021 0.000 0.933 120 Q CA 0.601 56.390 55.803 -0.023 0.000 0.939 120 Q CB -0.113 28.613 28.738 -0.021 0.000 1.044 120 Q HN 0.423 nan 8.270 nan 0.000 0.513 121 I N -0.211 120.349 120.570 -0.017 0.000 2.558 121 I HA -0.193 3.977 4.170 0.000 0.000 0.229 121 I C 2.245 178.348 176.117 -0.022 0.000 1.060 121 I CA 0.497 61.787 61.300 -0.016 0.000 1.396 121 I CB -0.909 37.084 38.000 -0.013 0.000 1.207 121 I HN -0.111 nan 8.210 nan 0.000 0.423 122 V N 1.041 120.939 119.914 -0.026 0.000 2.311 122 V HA -0.423 3.698 4.120 0.000 0.000 0.256 122 V C 2.625 178.695 176.094 -0.040 0.000 1.077 122 V CA 2.394 64.671 62.300 -0.039 0.000 1.067 122 V CB -0.843 30.952 31.823 -0.046 0.000 0.659 122 V HN 0.575 nan 8.190 nan 0.000 0.451 123 A N -1.047 121.751 122.820 -0.037 0.000 1.859 123 A HA -0.292 4.029 4.320 0.000 0.000 0.217 123 A C 2.341 179.906 177.584 -0.032 0.000 1.198 123 A CA 3.028 55.040 52.037 -0.042 0.000 0.629 123 A CB -1.389 17.581 19.000 -0.050 0.000 0.830 123 A HN 0.568 nan 8.150 nan 0.000 0.446 124 T N 0.348 114.886 114.554 -0.027 0.000 2.737 124 T HA -0.162 4.189 4.350 0.000 0.000 0.269 124 T C 1.386 176.086 174.700 -0.000 0.000 1.040 124 T CA 1.770 63.861 62.100 -0.016 0.000 1.142 124 T CB -0.586 68.273 68.868 -0.014 0.000 0.861 124 T HN 0.567 nan 8.240 nan 0.000 0.456 125 D N 0.757 121.153 120.400 -0.007 0.000 2.117 125 D HA -0.050 4.590 4.640 0.000 0.000 0.197 125 D C 2.242 178.560 176.300 0.029 0.000 0.987 125 D CA 0.549 54.550 54.000 0.002 0.000 0.829 125 D CB -0.719 40.064 40.800 -0.027 0.000 0.961 125 D HN 0.215 nan 8.370 nan 0.000 0.460 126 V N 0.520 120.438 119.914 0.007 0.000 2.223 126 V HA -0.315 3.805 4.120 0.000 0.000 0.244 126 V C 2.679 178.824 176.094 0.084 0.000 1.045 126 V CA 1.488 63.810 62.300 0.036 0.000 1.000 126 V CB -0.753 31.061 31.823 -0.015 0.000 0.635 126 V HN 0.344 nan 8.190 nan 0.000 0.445 127 C N 0.036 119.355 119.300 0.032 0.000 2.304 127 C HA -0.348 4.112 4.460 0.000 0.000 0.269 127 C C 2.997 178.024 174.990 0.062 0.000 1.136 127 C CA 2.200 61.236 59.018 0.031 0.000 1.796 127 C CB -1.331 26.413 27.740 0.006 0.000 2.017 127 C HN 0.796 nan 8.230 nan 0.000 0.431 128 Q N -0.889 118.949 119.800 0.064 0.000 2.248 128 Q HA -0.269 4.072 4.340 0.000 0.000 0.208 128 Q C 2.019 178.081 176.000 0.104 0.000 0.984 128 Q CA 2.126 57.971 55.803 0.069 0.000 0.875 128 Q CB -0.499 28.275 28.738 0.060 0.000 0.910 128 Q HN 0.724 nan 8.270 nan 0.000 0.433 129 F N 0.766 120.709 119.950 -0.011 0.000 2.118 129 F HA -0.104 4.423 4.527 0.000 0.000 0.293 129 F C 1.645 177.452 175.800 0.011 0.000 1.102 129 F CA 0.723 58.717 58.000 -0.012 0.000 1.247 129 F CB -0.283 38.695 39.000 -0.036 0.000 1.017 129 F HN 0.084 nan 8.300 nan 0.000 0.475 130 L N 0.924 122.144 121.223 -0.006 0.000 2.127 130 L HA -0.214 4.127 4.340 0.000 0.000 0.211 130 L C 2.268 179.186 176.870 0.082 0.000 1.089 130 L CA 1.519 56.319 54.840 -0.066 0.000 0.757 130 L CB -1.461 40.559 42.059 -0.065 0.000 0.899 130 L HN 0.252 nan 8.230 nan 0.000 0.434 131 E N -0.280 119.951 120.200 0.052 0.000 2.007 131 E HA -0.263 4.087 4.350 0.000 0.000 0.203 131 E C 2.101 178.674 176.600 -0.044 0.000 1.020 131 E CA 1.991 58.416 56.400 0.042 0.000 0.845 131 E CB -0.278 29.431 29.700 0.016 0.000 0.779 131 E HN 0.475 nan 8.360 nan 0.000 0.466 132 L N -0.195 120.963 121.223 -0.110 0.000 2.263 132 L HA -0.219 4.121 4.340 0.000 0.000 0.216 132 L C 2.456 179.215 176.870 -0.185 0.000 1.111 132 L CA 0.953 55.707 54.840 -0.143 0.000 0.773 132 L CB -0.857 41.111 42.059 -0.151 0.000 0.906 132 L HN 0.245 nan 8.230 nan 0.000 0.439 133 C N -1.041 118.119 119.300 -0.233 0.000 2.457 133 C HA -0.065 4.396 4.460 0.000 0.000 0.278 133 C C 1.853 176.824 174.990 -0.033 0.000 1.309 133 C CA -0.096 58.822 59.018 -0.166 0.000 1.735 133 C CB -0.676 26.950 27.740 -0.191 0.000 1.992 133 C HN 0.550 nan 8.230 nan 0.000 0.493 134 Q N 1.130 120.887 119.800 -0.071 0.000 2.474 134 Q HA 0.142 4.482 4.340 0.000 0.000 0.256 134 Q C 0.115 175.904 176.000 -0.352 0.000 1.048 134 Q CA 0.332 55.804 55.803 -0.551 0.000 0.922 134 Q CB 0.538 28.806 28.738 -0.784 0.000 1.288 134 Q HN 0.544 nan 8.270 nan 0.000 0.484 135 S N 1.725 117.176 115.700 -0.414 0.000 2.503 135 S HA 0.475 4.945 4.470 0.000 0.000 0.301 135 S C -2.114 172.356 174.600 -0.217 0.000 1.087 135 S CA -1.593 56.461 58.200 -0.243 0.000 1.042 135 S CB 1.435 64.517 63.200 -0.198 0.000 1.043 135 S HN 0.582 nan 8.310 nan 0.000 0.489 136 P HA 0.084 nan 4.420 nan 0.000 0.236 136 P C -0.085 177.165 177.300 -0.083 0.000 1.172 136 P CA 0.655 63.698 63.100 -0.096 0.000 0.759 136 P CB 0.003 31.667 31.700 -0.059 0.000 0.843 137 D N -1.190 119.148 120.400 -0.103 0.000 2.389 137 D HA 0.152 4.793 4.640 0.000 0.000 0.206 137 D C 1.741 178.000 176.300 -0.067 0.000 1.055 137 D CA 1.002 54.966 54.000 -0.060 0.000 0.856 137 D CB 0.418 41.197 40.800 -0.035 0.000 0.957 137 D HN 0.230 nan 8.370 nan 0.000 0.509 138 G N -0.091 108.594 108.800 -0.192 0.000 2.336 138 G HA2 -0.128 3.832 3.960 0.000 0.000 0.194 138 G HA3 -0.128 3.832 3.960 0.000 0.000 0.194 138 G C 0.799 175.412 174.900 -0.479 0.000 0.999 138 G CA -0.006 44.965 45.100 -0.216 0.000 0.669 138 G HN 0.575 nan 8.290 nan 0.000 0.482 139 G N -0.724 107.577 108.800 -0.831 0.000 2.606 139 G HA2 0.648 4.608 3.960 0.000 0.000 0.262 139 G HA3 0.648 4.608 3.960 0.000 0.000 0.262 139 G C -0.936 173.524 174.900 -0.733 0.000 1.394 139 G CA -1.011 43.460 45.100 -1.048 0.000 1.044 139 G HN 0.385 nan 8.290 nan 0.000 0.553 140 F N -0.410 119.347 119.950 -0.321 0.000 2.562 140 F HA 0.519 5.046 4.527 0.000 0.000 0.319 140 F C 0.868 176.595 175.800 -0.121 0.000 1.154 140 F CA -0.519 57.366 58.000 -0.192 0.000 0.931 140 F CB 2.211 41.108 39.000 -0.172 0.000 1.198 140 F HN 0.699 nan 8.300 nan 0.000 0.444 141 G N 1.051 109.898 108.800 0.077 0.000 2.516 141 G HA2 0.395 4.355 3.960 0.000 0.000 0.276 141 G HA3 0.395 4.355 3.960 0.000 0.000 0.276 141 G C 0.832 175.754 174.900 0.037 0.000 1.390 141 G CA -0.162 44.971 45.100 0.055 0.000 1.050 141 G HN 0.853 nan 8.290 nan 0.000 0.519 142 G N -1.742 107.065 108.800 0.012 0.000 3.337 142 G HA2 0.547 4.507 3.960 0.000 0.000 0.246 142 G HA3 0.547 4.507 3.960 0.000 0.000 0.246 142 G C 0.399 175.319 174.900 0.034 0.000 1.131 142 G CA 0.639 45.748 45.100 0.015 0.000 0.773 142 G HN 1.299 nan 8.290 nan 0.000 0.544 143 G N -0.530 108.265 108.800 -0.008 0.000 2.377 143 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 143 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 143 G C -3.408 171.433 174.900 -0.099 0.000 1.547 143 G CA -0.933 44.160 45.100 -0.012 0.000 0.833 143 G HN -0.094 nan 8.290 nan 0.000 0.583 144 P HA 0.258 nan 4.420 nan 0.000 0.255 144 P C 0.950 178.200 177.300 -0.085 0.000 1.161 144 P CA 2.221 65.228 63.100 -0.155 0.000 0.768 144 P CB 0.452 32.090 31.700 -0.104 0.000 0.746 145 G N 2.145 110.896 108.800 -0.083 0.000 2.324 145 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 145 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 145 G C -0.322 174.537 174.900 -0.069 0.000 1.079 145 G CA -0.397 44.670 45.100 -0.056 0.000 1.026 145 G HN 0.591 nan 8.290 nan 0.000 0.506 146 Q N -1.052 118.712 119.800 -0.060 0.000 2.375 146 Q HA 0.498 4.838 4.340 0.000 0.000 0.271 146 Q C 0.186 176.204 176.000 0.031 0.000 1.074 146 Q CA -1.045 54.702 55.803 -0.094 0.000 0.808 146 Q CB 1.804 30.500 28.738 -0.070 0.000 1.327 146 Q HN 0.444 nan 8.270 nan 0.000 0.441 147 Y N 2.244 122.543 120.300 -0.002 0.000 2.805 147 Y HA -0.042 4.508 4.550 0.000 0.000 0.337 147 Y C -1.700 174.215 175.900 0.024 0.000 1.252 147 Y CA -1.502 56.607 58.100 0.016 0.000 1.515 147 Y CB -0.054 38.438 38.460 0.053 0.000 1.305 147 Y HN 0.410 nan 8.280 nan 0.000 0.600 148 P HA -0.004 nan 4.420 nan 0.000 0.269 148 P C -0.748 176.724 177.300 0.287 0.000 1.215 148 P CA 0.508 63.625 63.100 0.029 0.000 0.780 148 P CB 0.565 31.996 31.700 -0.448 0.000 0.898 149 H N 1.398 120.574 119.070 0.177 0.000 3.012 149 H HA 0.265 4.821 4.556 0.000 0.000 0.367 149 H C 0.413 175.906 175.328 0.275 0.000 1.211 149 H CA -0.587 55.624 56.048 0.272 0.000 1.139 149 H CB 1.437 31.283 29.762 0.140 0.000 1.838 149 H HN 0.217 nan 8.280 nan 0.000 0.550 150 L N 1.887 123.296 121.223 0.310 0.000 2.240 150 L HA -0.020 4.320 4.340 0.000 0.000 0.211 150 L C 2.426 179.466 176.870 0.283 0.000 1.106 150 L CA 1.237 56.247 54.840 0.282 0.000 0.793 150 L CB -0.330 41.807 42.059 0.131 0.000 0.927 150 L HN 0.661 nan 8.230 nan 0.000 0.446 151 A N 0.989 124.100 122.820 0.485 0.000 1.841 151 A HA -0.092 4.229 4.320 0.000 0.000 0.214 151 A C -0.212 177.216 177.584 -0.259 0.000 1.195 151 A CA 1.355 53.535 52.037 0.238 0.000 0.611 151 A CB -1.810 17.497 19.000 0.512 0.000 0.835 151 A HN 0.239 nan 8.150 nan 0.000 0.443 152 P HA -0.083 nan 4.420 nan 0.000 0.218 152 P C 1.378 178.505 177.300 -0.288 0.000 1.148 152 P CA 1.707 64.591 63.100 -0.360 0.000 0.822 152 P CB -0.218 31.415 31.700 -0.112 0.000 0.784 153 T N -1.445 113.081 114.554 -0.047 0.000 2.737 153 T HA -0.197 4.153 4.350 0.000 0.000 0.265 153 T C 1.616 176.223 174.700 -0.155 0.000 1.038 153 T CA 1.232 63.353 62.100 0.036 0.000 1.144 153 T CB -1.056 67.936 68.868 0.207 0.000 0.866 153 T HN 0.121 nan 8.240 nan 0.000 0.434 154 Y N 2.206 122.338 120.300 -0.281 0.000 2.128 154 Y HA -0.077 4.474 4.550 0.000 0.000 0.284 154 Y C 2.470 178.047 175.900 -0.539 0.000 1.154 154 Y CA 1.126 59.012 58.100 -0.357 0.000 1.149 154 Y CB -0.778 37.499 38.460 -0.306 0.000 0.976 154 Y HN 0.156 nan 8.280 nan 0.000 0.505 155 A N 0.921 123.188 122.820 -0.921 0.000 1.898 155 A HA -0.065 4.255 4.320 0.000 0.000 0.216 155 A C 2.459 179.602 177.584 -0.734 0.000 1.181 155 A CA 1.905 53.304 52.037 -1.064 0.000 0.620 155 A CB -1.583 16.735 19.000 -1.137 0.000 0.819 155 A HN 0.681 nan 8.150 nan 0.000 0.442 156 A N -0.379 122.030 122.820 -0.685 0.000 1.851 156 A HA -0.077 4.244 4.320 0.000 0.000 0.216 156 A C 2.251 179.456 177.584 -0.632 0.000 1.195 156 A CA 2.044 53.628 52.037 -0.756 0.000 0.622 156 A CB -1.249 16.919 19.000 -1.387 0.000 0.831 156 A HN 0.423 nan 8.150 nan 0.000 0.444 157 V N 0.768 120.338 119.914 -0.573 0.000 2.231 157 V HA -0.339 3.781 4.120 0.000 0.000 0.248 157 V C 2.450 178.370 176.094 -0.290 0.000 1.054 157 V CA 2.481 64.586 62.300 -0.325 0.000 1.015 157 V CB -1.162 30.526 31.823 -0.226 0.000 0.638 157 V HN 0.623 nan 8.190 nan 0.000 0.444 158 N N 0.136 118.562 118.700 -0.457 0.000 2.069 158 N HA -0.222 4.518 4.740 0.000 0.000 0.196 158 N C 1.750 177.134 175.510 -0.211 0.000 1.024 158 N CA 1.989 54.775 53.050 -0.440 0.000 0.869 158 N CB -0.589 37.309 38.487 -0.982 0.000 1.035 158 N HN 0.529 nan 8.380 nan 0.000 0.434 159 A N 0.287 122.982 122.820 -0.208 0.000 1.930 159 A HA -0.025 4.295 4.320 0.000 0.000 0.217 159 A C 2.273 179.814 177.584 -0.072 0.000 1.175 159 A CA 0.767 52.768 52.037 -0.060 0.000 0.627 159 A CB -0.505 18.445 19.000 -0.083 0.000 0.815 159 A HN 0.305 nan 8.150 nan 0.000 0.443 160 L N -1.105 120.051 121.223 -0.111 0.000 2.395 160 L HA -0.126 4.215 4.340 0.000 0.000 0.218 160 L C 1.895 178.749 176.870 -0.027 0.000 1.130 160 L CA 0.647 55.447 54.840 -0.066 0.000 0.826 160 L CB -0.271 41.763 42.059 -0.042 0.000 0.941 160 L HN 0.502 nan 8.230 nan 0.000 0.451 161 C N -0.637 118.673 119.300 0.016 0.000 2.634 161 C HA 0.104 4.564 4.460 0.000 0.000 0.268 161 C C 2.402 177.415 174.990 0.038 0.000 1.322 161 C CA -0.245 58.837 59.018 0.106 0.000 1.737 161 C CB -0.204 27.610 27.740 0.125 0.000 1.976 161 C HN 0.395 nan 8.230 nan 0.000 0.547 162 I N 0.644 121.223 120.570 0.015 0.000 3.251 162 I HA -0.065 4.105 4.170 0.000 0.000 0.277 162 I C 1.839 177.942 176.117 -0.023 0.000 1.268 162 I CA 0.831 62.153 61.300 0.037 0.000 1.449 162 I CB -0.119 37.931 38.000 0.084 0.000 1.083 162 I HN 0.268 nan 8.210 nan 0.000 0.464 163 I N 0.215 120.732 120.570 -0.088 0.000 2.368 163 I HA 0.119 4.289 4.170 0.000 0.000 0.238 163 I C 2.126 178.101 176.117 -0.237 0.000 1.076 163 I CA 1.624 62.841 61.300 -0.138 0.000 1.397 163 I CB -1.526 36.383 38.000 -0.151 0.000 1.141 163 I HN 0.334 nan 8.210 nan 0.000 0.430 164 G N 0.953 109.475 108.800 -0.464 0.000 2.659 164 G HA2 -0.281 3.680 3.960 0.000 0.000 0.212 164 G HA3 -0.281 3.680 3.960 0.000 0.000 0.212 164 G C 0.780 175.111 174.900 -0.948 0.000 1.226 164 G CA 0.460 45.077 45.100 -0.806 0.000 0.739 164 G HN 0.642 nan 8.290 nan 0.000 0.528 165 T N 0.504 114.777 114.554 -0.470 0.000 2.781 165 T HA 0.157 4.507 4.350 0.000 0.000 0.270 165 T C 1.197 175.682 174.700 -0.357 0.000 1.022 165 T CA 1.441 63.350 62.100 -0.318 0.000 1.144 165 T CB 0.945 69.700 68.868 -0.189 0.000 1.039 165 T HN 0.528 nan 8.240 nan 0.000 0.494 166 E N 1.746 121.824 120.200 -0.203 0.000 2.113 166 E HA -0.276 4.074 4.350 0.000 0.000 0.210 166 E C 2.049 178.599 176.600 -0.082 0.000 1.040 166 E CA 2.364 58.706 56.400 -0.096 0.000 0.847 166 E CB -0.389 29.308 29.700 -0.005 0.000 0.755 166 E HN 1.018 nan 8.360 nan 0.000 0.459 167 E N -0.201 119.955 120.200 -0.074 0.000 2.097 167 E HA -0.284 4.066 4.350 0.000 0.000 0.196 167 E C 1.959 178.534 176.600 -0.041 0.000 1.000 167 E CA 1.523 57.900 56.400 -0.038 0.000 0.804 167 E CB -0.292 29.386 29.700 -0.036 0.000 0.740 167 E HN 0.248 nan 8.360 nan 0.000 0.454 168 A N 1.004 123.755 122.820 -0.116 0.000 1.824 168 A HA -0.184 4.136 4.320 0.000 0.000 0.215 168 A C 2.138 179.721 177.584 -0.002 0.000 1.209 168 A CA 1.663 53.636 52.037 -0.106 0.000 0.614 168 A CB -1.562 17.296 19.000 -0.235 0.000 0.852 168 A HN 0.557 nan 8.150 nan 0.000 0.447 169 Y N 0.374 120.582 120.300 -0.154 0.000 2.172 169 Y HA -0.351 4.199 4.550 0.000 0.000 0.280 169 Y C 2.452 178.355 175.900 0.004 0.000 1.209 169 Y CA 0.885 58.834 58.100 -0.251 0.000 1.171 169 Y CB -0.397 37.499 38.460 -0.939 0.000 0.965 169 Y HN 0.404 nan 8.280 nan 0.000 0.520 170 N N -0.470 118.318 118.700 0.146 0.000 2.023 170 N HA -0.174 4.567 4.740 0.000 0.000 0.177 170 N C 1.767 177.400 175.510 0.206 0.000 1.114 170 N CA 1.366 54.520 53.050 0.174 0.000 0.940 170 N CB -1.027 37.520 38.487 0.100 0.000 1.016 170 N HN 0.054 nan 8.380 nan 0.000 0.429 171 V N 0.778 120.774 119.914 0.137 0.000 0.638 171 V HA -0.343 3.777 4.120 0.000 0.000 0.093 171 V C 0.864 177.054 176.094 0.159 0.000 1.711 171 V CA 2.092 64.473 62.300 0.135 0.000 3.334 171 V CB -1.555 30.356 31.823 0.147 0.000 0.656 171 V HN 0.468 nan 8.190 nan 0.000 0.655 172 I N 2.416 123.128 120.570 0.236 0.000 2.872 172 I HA -0.021 4.149 4.170 0.000 0.000 0.287 172 I C 0.812 176.997 176.117 0.115 0.000 1.197 172 I CA 0.562 61.988 61.300 0.210 0.000 1.390 172 I CB -0.461 37.675 38.000 0.226 0.000 1.400 172 I HN 0.370 nan 8.210 nan 0.000 0.544 173 N N 7.311 126.023 118.700 0.019 0.000 2.671 173 N HA 0.061 4.801 4.740 0.000 0.000 0.274 173 N C 1.183 176.688 175.510 -0.008 0.000 1.188 173 N CA 0.061 53.112 53.050 0.002 0.000 1.065 173 N CB 0.248 38.706 38.487 -0.049 0.000 1.415 173 N HN 0.443 nan 8.380 nan 0.000 0.511 174 R N 1.148 121.648 120.500 0.001 0.000 2.113 174 R HA -0.221 4.119 4.340 0.000 0.000 0.244 174 R C 1.467 177.751 176.300 -0.027 0.000 1.142 174 R CA 1.743 57.812 56.100 -0.053 0.000 0.953 174 R CB -0.141 30.117 30.300 -0.070 0.000 0.860 174 R HN 0.566 nan 8.270 nan 0.000 0.438 175 E N 1.599 121.801 120.200 0.003 0.000 2.013 175 E HA -0.210 4.140 4.350 0.000 0.000 0.202 175 E C 1.695 178.360 176.600 0.108 0.000 1.018 175 E CA 1.192 57.617 56.400 0.041 0.000 0.834 175 E CB -0.462 29.276 29.700 0.063 0.000 0.770 175 E HN 0.187 nan 8.360 nan 0.000 0.459 176 K N 0.604 121.049 120.400 0.075 0.000 2.281 176 K HA -0.092 4.229 4.320 0.000 0.000 0.203 176 K C 2.219 178.874 176.600 0.092 0.000 1.046 176 K CA 0.427 56.760 56.287 0.077 0.000 0.938 176 K CB -0.577 31.924 32.500 0.001 0.000 0.737 176 K HN 0.119 nan 8.250 nan 0.000 0.458 177 L N 1.100 122.353 121.223 0.049 0.000 1.994 177 L HA -0.104 4.237 4.340 0.000 0.000 0.208 177 L C 2.188 179.132 176.870 0.123 0.000 1.071 177 L CA 1.397 56.275 54.840 0.063 0.000 0.745 177 L CB -0.561 41.498 42.059 -0.001 0.000 0.892 177 L HN 0.103 nan 8.230 nan 0.000 0.431 178 L N -1.129 120.148 121.223 0.091 0.000 2.046 178 L HA -0.279 4.061 4.340 0.000 0.000 0.208 178 L C 2.640 179.690 176.870 0.301 0.000 1.077 178 L CA 1.427 56.324 54.840 0.094 0.000 0.747 178 L CB -0.276 41.824 42.059 0.067 0.000 0.896 178 L HN 0.467 nan 8.230 nan 0.000 0.432 179 Q N -1.340 118.697 119.800 0.396 0.000 2.112 179 Q HA -0.306 4.034 4.340 0.000 0.000 0.206 179 Q C 2.024 178.185 176.000 0.269 0.000 0.987 179 Q CA 2.367 58.380 55.803 0.350 0.000 0.858 179 Q CB -0.295 28.581 28.738 0.229 0.000 0.905 179 Q HN 0.484 nan 8.270 nan 0.000 0.420 180 Y N 0.692 121.046 120.300 0.091 0.000 2.109 180 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 180 Y C 1.889 177.830 175.900 0.067 0.000 1.131 180 Y CA 1.188 59.318 58.100 0.051 0.000 1.121 180 Y CB -0.427 38.040 38.460 0.011 0.000 0.987 180 Y HN 0.046 nan 8.280 nan 0.000 0.495 181 L N -0.602 120.631 121.223 0.017 0.000 2.189 181 L HA -0.288 4.052 4.340 0.000 0.000 0.214 181 L C 2.149 179.001 176.870 -0.029 0.000 1.097 181 L CA 1.826 56.615 54.840 -0.084 0.000 0.764 181 L CB -1.124 40.840 42.059 -0.157 0.000 0.900 181 L HN 0.356 nan 8.230 nan 0.000 0.436 182 Y N -1.173 119.138 120.300 0.018 0.000 2.337 182 Y HA -0.180 4.371 4.550 0.000 0.000 0.293 182 Y C 2.627 178.464 175.900 -0.105 0.000 1.123 182 Y CA 0.787 58.869 58.100 -0.029 0.000 1.201 182 Y CB -0.017 38.440 38.460 -0.005 0.000 1.011 182 Y HN 0.291 nan 8.280 nan 0.000 0.545 183 S N -0.482 115.234 115.700 0.027 0.000 2.595 183 S HA -0.055 4.415 4.470 0.000 0.000 0.235 183 S C 1.223 175.731 174.600 -0.153 0.000 0.974 183 S CA 0.808 58.965 58.200 -0.073 0.000 0.942 183 S CB -0.485 62.668 63.200 -0.079 0.000 0.766 183 S HN 0.468 nan 8.310 nan 0.000 0.536 184 L N -1.190 119.942 121.223 -0.151 0.000 2.685 184 L HA 0.351 4.691 4.340 0.000 0.000 0.235 184 L C 0.921 177.644 176.870 -0.244 0.000 1.070 184 L CA -0.388 54.365 54.840 -0.145 0.000 0.888 184 L CB -0.215 41.795 42.059 -0.081 0.000 1.203 184 L HN 0.035 nan 8.230 nan 0.000 0.499 185 K N 2.004 122.172 120.400 -0.387 0.000 2.561 185 K HA 0.008 4.328 4.320 0.000 0.000 0.280 185 K C -0.177 176.090 176.600 -0.556 0.000 0.975 185 K CA 0.729 56.457 56.287 -0.931 0.000 1.024 185 K CB 0.470 32.617 32.500 -0.588 0.000 0.883 185 K HN 0.004 nan 8.250 nan 0.000 0.496 186 Q N 2.754 122.189 119.800 -0.608 0.000 2.297 186 Q HA 0.352 4.692 4.340 0.000 0.000 0.269 186 Q C -1.659 174.161 176.000 -0.300 0.000 1.051 186 Q CA -1.864 53.711 55.803 -0.380 0.000 0.869 186 Q CB 0.841 29.347 28.738 -0.386 0.000 1.346 186 Q HN 0.277 nan 8.270 nan 0.000 0.457 187 P HA -0.058 nan 4.420 nan 0.000 0.227 187 P C 0.379 177.609 177.300 -0.117 0.000 1.161 187 P CA 0.872 63.887 63.100 -0.142 0.000 0.788 187 P CB 0.271 31.909 31.700 -0.104 0.000 0.822 188 D N -1.261 119.057 120.400 -0.136 0.000 2.328 188 D HA 0.105 4.745 4.640 0.000 0.000 0.226 188 D C 1.430 177.689 176.300 -0.069 0.000 1.066 188 D CA 0.549 54.508 54.000 -0.069 0.000 0.861 188 D CB -0.419 40.362 40.800 -0.031 0.000 0.912 188 D HN 0.248 nan 8.370 nan 0.000 0.521 189 G N 0.535 109.235 108.800 -0.167 0.000 2.604 189 G HA2 -0.292 3.668 3.960 0.000 0.000 0.205 189 G HA3 -0.292 3.668 3.960 0.000 0.000 0.205 189 G C 0.545 175.246 174.900 -0.332 0.000 1.186 189 G CA 0.285 45.308 45.100 -0.129 0.000 0.753 189 G HN 0.872 nan 8.290 nan 0.000 0.526 190 S N 0.535 115.810 115.700 -0.709 0.000 2.586 190 S HA 0.486 4.956 4.470 0.000 0.000 0.256 190 S C -0.030 174.197 174.600 -0.621 0.000 1.392 190 S CA 0.676 58.229 58.200 -1.078 0.000 0.983 190 S CB 0.585 62.662 63.200 -1.872 0.000 0.897 190 S HN 0.877 nan 8.310 nan 0.000 0.566 191 F N -0.834 118.830 119.950 -0.477 0.000 2.593 191 F HA 0.561 5.088 4.527 0.000 0.000 0.320 191 F C 0.025 175.672 175.800 -0.255 0.000 1.060 191 F CA -1.024 56.812 58.000 -0.272 0.000 0.940 191 F CB 1.684 40.591 39.000 -0.155 0.000 1.268 191 F HN 0.489 nan 8.300 nan 0.000 0.475 192 L N 2.628 123.845 121.223 -0.010 0.000 2.350 192 L HA 0.151 4.491 4.340 0.000 0.000 0.275 192 L C 1.007 177.833 176.870 -0.073 0.000 1.099 192 L CA -0.629 54.151 54.840 -0.099 0.000 0.808 192 L CB 1.170 43.128 42.059 -0.169 0.000 1.149 192 L HN 0.729 nan 8.230 nan 0.000 0.442 193 M N 1.998 121.537 119.600 -0.102 0.000 2.117 193 M HA -0.084 4.396 4.480 0.000 0.000 0.262 193 M C 0.201 176.375 176.300 -0.210 0.000 1.065 193 M CA 1.367 56.604 55.300 -0.105 0.000 1.114 193 M CB -0.708 31.890 32.600 -0.003 0.000 1.361 193 M HN 0.724 nan 8.290 nan 0.000 0.408 194 H N -5.360 113.578 119.070 -0.219 0.000 3.094 194 H HA 0.456 5.012 4.556 0.000 0.000 0.335 194 H C -0.912 174.385 175.328 -0.052 0.000 1.254 194 H CA -1.282 54.687 56.048 -0.132 0.000 1.240 194 H CB 0.168 29.843 29.762 -0.146 0.000 1.936 194 H HN -0.263 nan 8.280 nan 0.000 0.536 195 V N 2.840 122.751 119.914 -0.005 0.000 2.613 195 V HA 0.178 4.298 4.120 0.000 0.000 0.289 195 V C 1.639 177.685 176.094 -0.080 0.000 0.985 195 V CA 2.058 64.326 62.300 -0.054 0.000 1.181 195 V CB -0.447 31.387 31.823 0.019 0.000 0.883 195 V HN 1.452 nan 8.190 nan 0.000 0.465 196 G N 3.250 111.933 108.800 -0.195 0.000 2.176 196 G HA2 -0.130 3.830 3.960 0.000 0.000 0.232 196 G HA3 -0.130 3.830 3.960 0.000 0.000 0.232 196 G C 0.505 175.228 174.900 -0.294 0.000 0.986 196 G CA 0.094 45.107 45.100 -0.144 0.000 0.643 196 G HN 1.267 nan 8.290 nan 0.000 0.522 197 G N -0.139 108.194 108.800 -0.778 0.000 2.630 197 G HA2 0.639 4.599 3.960 0.000 0.000 0.223 197 G HA3 0.639 4.599 3.960 0.000 0.000 0.223 197 G C 0.236 174.981 174.900 -0.259 0.000 1.434 197 G CA 0.518 45.180 45.100 -0.731 0.000 1.057 197 G HN 0.738 nan 8.290 nan 0.000 0.570 198 E N -1.454 118.675 120.200 -0.118 0.000 2.303 198 E HA 0.587 4.937 4.350 0.000 0.000 0.254 198 E C -1.416 175.160 176.600 -0.040 0.000 0.979 198 E CA -0.825 55.552 56.400 -0.039 0.000 0.843 198 E CB 1.592 31.317 29.700 0.043 0.000 1.245 198 E HN 0.177 nan 8.360 nan 0.000 0.413 199 V N 1.411 121.312 119.914 -0.021 0.000 2.483 199 V HA 0.387 4.507 4.120 0.000 0.000 0.297 199 V C -1.343 174.783 176.094 0.054 0.000 1.027 199 V CA -0.457 61.822 62.300 -0.036 0.000 0.855 199 V CB 1.253 32.996 31.823 -0.133 0.000 0.995 199 V HN 0.879 nan 8.190 nan 0.000 0.424 200 D N 2.351 122.818 120.400 0.112 0.000 2.654 200 D HA 0.351 4.991 4.640 0.000 0.000 0.231 200 D C 0.663 177.152 176.300 0.315 0.000 1.239 200 D CA -0.534 53.586 54.000 0.200 0.000 0.790 200 D CB 1.694 42.562 40.800 0.112 0.000 1.480 200 D HN 0.236 nan 8.370 nan 0.000 0.442 201 V N 0.043 120.211 119.914 0.424 0.000 2.357 201 V HA -0.388 3.733 4.120 0.000 0.000 0.257 201 V C 2.299 178.582 176.094 0.316 0.000 1.082 201 V CA 2.050 64.606 62.300 0.427 0.000 1.078 201 V CB -1.210 30.744 31.823 0.217 0.000 0.663 201 V HN 0.641 nan 8.190 nan 0.000 0.455 202 R N 1.328 122.020 120.500 0.321 0.000 2.119 202 R HA -0.216 4.125 4.340 0.000 0.000 0.246 202 R C 2.743 179.162 176.300 0.199 0.000 1.146 202 R CA 2.177 58.432 56.100 0.259 0.000 0.962 202 R CB -0.624 29.829 30.300 0.254 0.000 0.863 202 R HN 0.859 nan 8.270 nan 0.000 0.442 203 S N 0.099 115.896 115.700 0.161 0.000 2.383 203 S HA -0.081 4.390 4.470 0.000 0.000 0.227 203 S C 2.192 176.773 174.600 -0.032 0.000 1.026 203 S CA 0.857 59.096 58.200 0.065 0.000 0.981 203 S CB -0.229 63.017 63.200 0.077 0.000 0.818 203 S HN 0.391 nan 8.310 nan 0.000 0.472 204 A N 1.489 124.353 122.820 0.074 0.000 1.865 204 A HA -0.094 4.227 4.320 0.000 0.000 0.217 204 A C 2.141 179.668 177.584 -0.096 0.000 1.191 204 A CA 1.781 53.839 52.037 0.035 0.000 0.623 204 A CB -1.468 17.671 19.000 0.231 0.000 0.826 204 A HN 0.740 nan 8.150 nan 0.000 0.444 205 Y N 0.033 120.260 120.300 -0.121 0.000 2.200 205 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 205 Y C 2.521 178.305 175.900 -0.192 0.000 1.137 205 Y CA 1.322 59.312 58.100 -0.183 0.000 1.163 205 Y CB -0.925 37.443 38.460 -0.152 0.000 0.988 205 Y HN 0.364 nan 8.280 nan 0.000 0.518 206 C N 0.907 119.990 119.300 -0.361 0.000 2.388 206 C HA -0.207 4.253 4.460 0.000 0.000 0.277 206 C C 3.125 177.935 174.990 -0.300 0.000 1.210 206 C CA 1.718 60.484 59.018 -0.419 0.000 1.743 206 C CB -1.782 25.875 27.740 -0.139 0.000 2.047 206 C HN 0.765 nan 8.230 nan 0.000 0.458 207 A N 0.081 122.719 122.820 -0.302 0.000 1.933 207 A HA 0.076 4.396 4.320 0.000 0.000 0.218 207 A C 2.302 179.767 177.584 -0.198 0.000 1.175 207 A CA 2.075 53.933 52.037 -0.299 0.000 0.628 207 A CB -0.773 17.804 19.000 -0.705 0.000 0.814 207 A HN 0.623 nan 8.150 nan 0.000 0.444 208 A N -0.930 121.643 122.820 -0.412 0.000 1.968 208 A HA -0.030 4.291 4.320 0.000 0.000 0.217 208 A C 2.442 179.852 177.584 -0.291 0.000 1.169 208 A CA 1.954 53.665 52.037 -0.543 0.000 0.638 208 A CB -0.772 17.848 19.000 -0.633 0.000 0.812 208 A HN 0.561 nan 8.150 nan 0.000 0.446 209 S N -0.290 115.202 115.700 -0.346 0.000 2.355 209 S HA -0.136 4.334 4.470 0.000 0.000 0.222 209 S C 2.059 176.690 174.600 0.051 0.000 1.031 209 S CA 2.025 60.112 58.200 -0.188 0.000 0.993 209 S CB -0.751 62.228 63.200 -0.369 0.000 0.859 209 S HN 0.859 nan 8.310 nan 0.000 0.453 210 V N 0.667 120.569 119.914 -0.022 0.000 2.255 210 V HA 0.185 4.306 4.120 0.000 0.000 0.243 210 V C 2.681 178.758 176.094 -0.028 0.000 1.038 210 V CA 1.533 63.820 62.300 -0.021 0.000 1.008 210 V CB -1.824 29.986 31.823 -0.021 0.000 0.645 210 V HN 0.478 nan 8.190 nan 0.000 0.449 211 A N 1.534 124.365 122.820 0.018 0.000 1.948 211 A HA -0.232 4.088 4.320 0.000 0.000 0.220 211 A C 2.616 180.229 177.584 0.049 0.000 1.177 211 A CA 3.218 55.283 52.037 0.046 0.000 0.636 211 A CB -1.115 18.015 19.000 0.217 0.000 0.815 211 A HN 1.005 nan 8.150 nan 0.000 0.449 212 S N -0.358 115.392 115.700 0.083 0.000 2.357 212 S HA -0.026 4.445 4.470 0.000 0.000 0.221 212 S C 1.941 176.561 174.600 0.034 0.000 1.031 212 S CA 1.222 59.476 58.200 0.089 0.000 0.982 212 S CB -0.736 62.547 63.200 0.139 0.000 0.853 212 S HN 0.429 nan 8.310 nan 0.000 0.458 213 L N 1.899 123.135 121.223 0.021 0.000 2.127 213 L HA -0.072 4.268 4.340 0.000 0.000 0.211 213 L C 2.647 179.423 176.870 -0.157 0.000 1.089 213 L CA 1.660 56.453 54.840 -0.077 0.000 0.757 213 L CB -0.942 41.061 42.059 -0.093 0.000 0.899 213 L HN 0.621 nan 8.230 nan 0.000 0.434 214 T N -4.103 110.270 114.554 -0.301 0.000 3.129 214 T HA 0.028 4.378 4.350 0.000 0.000 0.251 214 T C 1.043 175.516 174.700 -0.378 0.000 1.117 214 T CA 0.371 62.051 62.100 -0.699 0.000 1.034 214 T CB -0.148 68.342 68.868 -0.630 0.000 0.968 214 T HN 0.326 nan 8.240 nan 0.000 0.526 215 N N 0.984 119.601 118.700 -0.138 0.000 2.741 215 N HA -0.183 4.558 4.740 0.000 0.000 0.251 215 N C 0.486 175.955 175.510 -0.068 0.000 1.112 215 N CA 1.020 54.043 53.050 -0.045 0.000 0.750 215 N CB -1.983 36.519 38.487 0.025 0.000 1.119 215 N HN 0.890 nan 8.380 nan 0.000 0.561 216 I N -2.548 117.961 120.570 -0.102 0.000 3.875 216 I HA 0.273 4.443 4.170 0.000 0.000 0.329 216 I C 0.389 176.444 176.117 -0.103 0.000 1.295 216 I CA -0.441 60.790 61.300 -0.115 0.000 1.129 216 I CB -0.169 37.747 38.000 -0.141 0.000 1.008 216 I HN 0.013 nan 8.210 nan 0.000 0.413 217 I N 3.142 123.689 120.570 -0.038 0.000 2.692 217 I HA 0.087 4.257 4.170 0.000 0.000 0.284 217 I C 0.850 176.944 176.117 -0.040 0.000 1.159 217 I CA 0.214 61.502 61.300 -0.020 0.000 1.423 217 I CB 0.996 39.081 38.000 0.142 0.000 1.380 217 I HN 0.330 nan 8.210 nan 0.000 0.580 218 T N 2.039 116.552 114.554 -0.069 0.000 2.950 218 T HA 0.398 4.748 4.350 0.000 0.000 0.288 218 T C -2.036 172.681 174.700 0.028 0.000 1.035 218 T CA -1.922 60.173 62.100 -0.009 0.000 1.028 218 T CB 1.643 70.538 68.868 0.045 0.000 1.109 218 T HN 0.302 nan 8.240 nan 0.000 0.514 219 P HA 0.021 nan 4.420 nan 0.000 0.231 219 P C 0.700 178.041 177.300 0.068 0.000 1.158 219 P CA 0.866 64.001 63.100 0.058 0.000 0.763 219 P CB 0.074 31.803 31.700 0.047 0.000 0.805 220 D N -2.118 118.325 120.400 0.071 0.000 2.403 220 D HA -0.024 4.616 4.640 0.000 0.000 0.280 220 D C 1.729 178.055 176.300 0.044 0.000 1.091 220 D CA -0.127 53.921 54.000 0.079 0.000 0.884 220 D CB -0.841 40.018 40.800 0.099 0.000 1.427 220 D HN -0.123 nan 8.370 nan 0.000 0.504 221 L N 1.169 122.364 121.223 -0.046 0.000 2.095 221 L HA -0.193 4.147 4.340 0.000 0.000 0.229 221 L C 0.661 177.281 176.870 -0.416 0.000 1.097 221 L CA 1.888 56.485 54.840 -0.405 0.000 0.813 221 L CB -1.152 40.429 42.059 -0.798 0.000 0.907 221 L HN 0.103 nan 8.230 nan 0.000 0.445 222 F N 0.482 120.491 119.950 0.099 0.000 2.883 222 F HA 0.323 4.850 4.527 0.000 0.000 0.312 222 F C 0.694 176.549 175.800 0.092 0.000 1.246 222 F CA -0.761 57.322 58.000 0.139 0.000 1.238 222 F CB -0.173 38.899 39.000 0.120 0.000 1.195 222 F HN 0.051 nan 8.300 nan 0.000 0.526 223 E N 0.293 120.594 120.200 0.168 0.000 2.283 223 E HA 0.330 4.680 4.350 0.000 0.000 0.278 223 E C 1.067 177.725 176.600 0.096 0.000 1.027 223 E CA 0.240 56.709 56.400 0.115 0.000 0.843 223 E CB 1.506 31.244 29.700 0.063 0.000 1.062 223 E HN 0.639 nan 8.360 nan 0.000 0.401 224 G N 3.135 111.997 108.800 0.103 0.000 2.189 224 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 224 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 224 G C 1.132 176.130 174.900 0.163 0.000 0.975 224 G CA 0.906 46.068 45.100 0.103 0.000 0.644 224 G HN 0.563 nan 8.290 nan 0.000 0.537 225 T N 1.086 115.759 114.554 0.198 0.000 2.639 225 T HA 0.174 4.524 4.350 0.000 0.000 0.261 225 T C 2.830 177.684 174.700 0.256 0.000 1.053 225 T CA 2.597 64.861 62.100 0.275 0.000 1.158 225 T CB -0.665 68.404 68.868 0.336 0.000 0.863 225 T HN 1.268 nan 8.240 nan 0.000 0.413 226 A N 1.463 124.380 122.820 0.162 0.000 1.971 226 A HA -0.248 4.072 4.320 0.000 0.000 0.222 226 A C 2.159 179.796 177.584 0.089 0.000 1.182 226 A CA 2.184 54.279 52.037 0.097 0.000 0.649 226 A CB -0.675 18.363 19.000 0.062 0.000 0.818 226 A HN 0.492 nan 8.150 nan 0.000 0.458 227 E N -1.919 118.350 120.200 0.114 0.000 2.107 227 E HA -0.129 4.221 4.350 0.000 0.000 0.191 227 E C 1.576 178.242 176.600 0.110 0.000 0.982 227 E CA 1.210 57.664 56.400 0.089 0.000 0.809 227 E CB -0.314 29.441 29.700 0.091 0.000 0.756 227 E HN 0.902 nan 8.360 nan 0.000 0.459 228 W N 0.423 121.723 121.300 0.001 0.000 2.494 228 W HA 0.086 4.746 4.660 0.000 0.000 0.286 228 W C 1.567 178.075 176.519 -0.018 0.000 1.218 228 W CA 0.676 58.016 57.345 -0.009 0.000 1.313 228 W CB -0.055 29.403 29.460 -0.003 0.000 1.105 228 W HN -0.063 nan 8.180 nan 0.000 0.561 229 I N 1.238 121.866 120.570 0.097 0.000 2.099 229 I HA -0.377 3.793 4.170 0.000 0.000 0.239 229 I C 2.675 178.586 176.117 -0.343 0.000 1.066 229 I CA 1.925 63.122 61.300 -0.173 0.000 1.324 229 I CB -1.085 36.955 38.000 0.066 0.000 1.037 229 I HN 0.112 nan 8.210 nan 0.000 0.401 230 A N 0.382 123.091 122.820 -0.185 0.000 1.948 230 A HA -0.247 4.074 4.320 0.000 0.000 0.220 230 A C 2.281 179.715 177.584 -0.250 0.000 1.177 230 A CA 1.500 53.430 52.037 -0.179 0.000 0.636 230 A CB -0.694 18.246 19.000 -0.100 0.000 0.815 230 A HN 0.344 nan 8.150 nan 0.000 0.449 231 R N -1.040 119.272 120.500 -0.313 0.000 2.355 231 R HA -0.128 4.212 4.340 0.000 0.000 0.219 231 R C 1.507 177.554 176.300 -0.421 0.000 1.107 231 R CA 1.176 57.075 56.100 -0.335 0.000 1.021 231 R CB -0.649 29.435 30.300 -0.360 0.000 0.852 231 R HN 0.655 nan 8.270 nan 0.000 0.475 232 C N -0.331 118.655 119.300 -0.523 0.000 2.634 232 C HA 0.033 4.493 4.460 0.000 0.000 0.268 232 C C 1.331 176.112 174.990 -0.349 0.000 1.322 232 C CA -0.454 58.271 59.018 -0.488 0.000 1.737 232 C CB -0.525 26.855 27.740 -0.601 0.000 1.976 232 C HN 0.437 nan 8.230 nan 0.000 0.547 233 Q N 3.165 122.786 119.800 -0.298 0.000 2.244 233 Q HA 0.056 4.396 4.340 0.000 0.000 0.276 233 Q C 0.438 176.288 176.000 -0.250 0.000 1.122 233 Q CA 0.254 55.895 55.803 -0.270 0.000 0.920 233 Q CB 0.393 29.008 28.738 -0.204 0.000 1.186 233 Q HN 0.719 nan 8.270 nan 0.000 0.393 234 N N 3.947 122.453 118.700 -0.323 0.000 2.431 234 N HA 0.026 4.766 4.740 0.000 0.000 0.289 234 N C 0.722 176.081 175.510 -0.251 0.000 1.277 234 N CA -0.384 52.496 53.050 -0.283 0.000 0.972 234 N CB -0.264 37.984 38.487 -0.399 0.000 1.143 234 N HN 0.850 nan 8.380 nan 0.000 0.578 235 W N -0.535 120.692 121.300 -0.122 0.000 2.632 235 W HA 0.004 4.665 4.660 0.000 0.000 0.248 235 W C -0.152 176.320 176.519 -0.078 0.000 1.259 235 W CA 0.581 57.876 57.345 -0.084 0.000 1.288 235 W CB -0.718 28.707 29.460 -0.059 0.000 1.136 235 W HN 0.743 nan 8.180 nan 0.000 0.640 236 E N 0.057 119.778 120.200 -0.798 0.000 2.939 236 E HA 0.401 4.752 4.350 0.000 0.000 0.215 236 E C 1.363 177.634 176.600 -0.548 0.000 1.025 236 E CA -0.016 55.952 56.400 -0.721 0.000 1.259 236 E CB 0.011 28.935 29.700 -1.293 0.000 1.228 236 E HN 0.089 nan 8.360 nan 0.000 0.443 237 G N 0.917 109.520 108.800 -0.327 0.000 2.587 237 G HA2 -0.444 3.516 3.960 0.000 0.000 0.246 237 G HA3 -0.444 3.516 3.960 0.000 0.000 0.246 237 G C 0.752 175.386 174.900 -0.443 0.000 1.058 237 G CA 0.446 45.410 45.100 -0.227 0.000 0.658 237 G HN 0.705 nan 8.290 nan 0.000 0.538 238 G N -0.470 107.680 108.800 -1.083 0.000 2.486 238 G HA2 0.547 4.507 3.960 0.000 0.000 0.272 238 G HA3 0.547 4.507 3.960 0.000 0.000 0.272 238 G C -0.092 174.354 174.900 -0.756 0.000 1.426 238 G CA -0.023 44.240 45.100 -1.394 0.000 1.058 238 G HN 0.866 nan 8.290 nan 0.000 0.531 239 I N -0.644 119.547 120.570 -0.632 0.000 2.722 239 I HA 0.493 4.663 4.170 0.000 0.000 0.295 239 I C 0.459 176.405 176.117 -0.285 0.000 1.161 239 I CA -0.809 60.265 61.300 -0.376 0.000 1.032 239 I CB 2.398 40.256 38.000 -0.238 0.000 1.244 239 I HN 0.667 nan 8.210 nan 0.000 0.421 240 G N 1.997 110.615 108.800 -0.304 0.000 2.552 240 G HA2 0.487 4.447 3.960 0.000 0.000 0.324 240 G HA3 0.487 4.447 3.960 0.000 0.000 0.324 240 G C 0.773 175.336 174.900 -0.562 0.000 1.217 240 G CA -0.121 44.792 45.100 -0.311 0.000 0.989 240 G HN 0.778 nan 8.290 nan 0.000 0.490 241 G N -1.323 106.853 108.800 -1.040 0.000 2.418 241 G HA2 0.226 4.186 3.960 0.000 0.000 0.217 241 G HA3 0.226 4.186 3.960 0.000 0.000 0.217 241 G C 0.641 175.276 174.900 -0.442 0.000 1.158 241 G CA 1.890 46.194 45.100 -1.327 0.000 0.771 241 G HN 1.508 nan 8.290 nan 0.000 0.545 242 V N -4.083 115.652 119.914 -0.298 0.000 2.925 242 V HA 0.652 4.773 4.120 0.000 0.000 0.311 242 V C -2.948 173.043 176.094 -0.171 0.000 1.104 242 V CA -3.098 59.137 62.300 -0.108 0.000 0.954 242 V CB 1.984 33.812 31.823 0.008 0.000 1.022 242 V HN -0.099 nan 8.190 nan 0.000 0.427 243 P HA 0.212 nan 4.420 nan 0.000 0.263 243 P C 1.117 178.358 177.300 -0.098 0.000 1.168 243 P CA 2.351 65.343 63.100 -0.179 0.000 0.759 243 P CB 0.446 32.056 31.700 -0.149 0.000 0.782 244 G N 1.203 109.951 108.800 -0.087 0.000 2.225 244 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 244 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 244 G C 0.168 175.054 174.900 -0.023 0.000 0.988 244 G CA -0.209 44.877 45.100 -0.025 0.000 0.625 244 G HN 0.447 nan 8.290 nan 0.000 0.527 245 M N 1.640 121.189 119.600 -0.085 0.000 2.216 245 M HA 0.439 4.920 4.480 0.000 0.000 0.356 245 M C 0.753 176.987 176.300 -0.111 0.000 1.205 245 M CA -1.791 53.458 55.300 -0.085 0.000 1.122 245 M CB 0.928 33.445 32.600 -0.139 0.000 1.571 245 M HN 0.435 nan 8.290 nan 0.000 0.464 246 E N 2.048 122.218 120.200 -0.049 0.000 2.508 246 E HA 0.183 4.533 4.350 0.000 0.000 0.266 246 E C -0.712 175.793 176.600 -0.159 0.000 1.010 246 E CA -0.166 56.182 56.400 -0.086 0.000 0.955 246 E CB 0.604 30.314 29.700 0.017 0.000 0.946 246 E HN 0.733 nan 8.360 nan 0.000 0.454 247 A N 4.476 127.093 122.820 -0.337 0.000 2.488 247 A HA 0.113 4.434 4.320 0.000 0.000 0.249 247 A C -0.456 177.033 177.584 -0.158 0.000 1.083 247 A CA -0.017 51.719 52.037 -0.502 0.000 0.768 247 A CB 0.302 18.625 19.000 -1.128 0.000 1.017 247 A HN 0.695 nan 8.150 nan 0.000 0.496 248 H N 1.462 120.460 119.070 -0.121 0.000 2.768 248 H HA 0.451 5.007 4.556 0.000 0.000 0.371 248 H C 1.159 176.600 175.328 0.187 0.000 1.151 248 H CA 0.147 56.266 56.048 0.119 0.000 1.165 248 H CB 1.941 31.839 29.762 0.226 0.000 1.722 248 H HN 0.615 nan 8.280 nan 0.000 0.543 249 G N 1.593 110.504 108.800 0.185 0.000 2.408 249 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 249 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 249 G C 1.462 176.544 174.900 0.303 0.000 1.150 249 G CA 0.694 45.948 45.100 0.256 0.000 0.776 249 G HN 0.654 nan 8.290 nan 0.000 0.542 250 G N -0.324 108.641 108.800 0.274 0.000 2.422 250 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 250 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 250 G C 1.559 176.263 174.900 -0.326 0.000 1.140 250 G CA 0.647 45.483 45.100 -0.441 0.000 0.775 250 G HN 0.511 nan 8.290 nan 0.000 0.545 251 Y N 0.860 121.127 120.300 -0.055 0.000 2.243 251 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 251 Y C 3.318 179.187 175.900 -0.051 0.000 1.124 251 Y CA 1.220 59.273 58.100 -0.079 0.000 1.159 251 Y CB -0.220 38.183 38.460 -0.094 0.000 1.008 251 Y HN 0.097 nan 8.280 nan 0.000 0.527 252 T N 0.773 115.420 114.554 0.155 0.000 2.759 252 T HA -0.242 4.108 4.350 0.000 0.000 0.269 252 T C 1.547 176.281 174.700 0.056 0.000 1.042 252 T CA 1.581 63.720 62.100 0.065 0.000 1.140 252 T CB -0.669 68.273 68.868 0.124 0.000 0.864 252 T HN 0.343 nan 8.240 nan 0.000 0.455 253 F N 1.545 121.493 119.950 -0.003 0.000 2.075 253 F HA -0.145 4.382 4.527 0.000 0.000 0.297 253 F C 2.442 178.144 175.800 -0.163 0.000 1.113 253 F CA 0.672 58.645 58.000 -0.043 0.000 1.218 253 F CB -0.891 38.168 39.000 0.099 0.000 0.984 253 F HN 0.141 nan 8.300 nan 0.000 0.472 254 C N 1.066 120.213 119.300 -0.256 0.000 2.401 254 C HA -0.134 4.326 4.460 0.000 0.000 0.276 254 C C 3.090 177.933 174.990 -0.245 0.000 1.233 254 C CA 1.308 60.082 59.018 -0.406 0.000 1.753 254 C CB -2.001 25.700 27.740 -0.065 0.000 2.029 254 C HN 0.760 nan 8.230 nan 0.000 0.478 255 G N -0.001 108.719 108.800 -0.133 0.000 2.414 255 G HA2 -0.174 3.787 3.960 0.000 0.000 0.215 255 G HA3 -0.174 3.787 3.960 0.000 0.000 0.215 255 G C 1.544 176.355 174.900 -0.148 0.000 1.188 255 G CA 0.929 45.970 45.100 -0.098 0.000 0.783 255 G HN 0.499 nan 8.290 nan 0.000 0.537 256 L N 1.123 122.230 121.223 -0.193 0.000 2.017 256 L HA 0.151 4.491 4.340 0.000 0.000 0.208 256 L C 3.077 179.798 176.870 -0.249 0.000 1.073 256 L CA 2.232 56.962 54.840 -0.184 0.000 0.745 256 L CB -0.440 41.527 42.059 -0.154 0.000 0.894 256 L HN 0.224 nan 8.230 nan 0.000 0.432 257 A N -0.340 122.201 122.820 -0.465 0.000 1.933 257 A HA -0.122 4.198 4.320 0.000 0.000 0.218 257 A C 2.442 179.903 177.584 -0.206 0.000 1.175 257 A CA 1.776 53.530 52.037 -0.473 0.000 0.628 257 A CB -1.155 17.230 19.000 -1.025 0.000 0.814 257 A HN 0.607 nan 8.150 nan 0.000 0.444 258 A N -0.253 122.488 122.820 -0.132 0.000 1.873 258 A HA -0.016 4.304 4.320 0.000 0.000 0.215 258 A C 2.138 179.653 177.584 -0.115 0.000 1.186 258 A CA 1.407 53.398 52.037 -0.076 0.000 0.616 258 A CB -0.612 18.373 19.000 -0.026 0.000 0.823 258 A HN 0.461 nan 8.150 nan 0.000 0.442 259 L N -0.384 120.782 121.223 -0.096 0.000 2.127 259 L HA -0.169 4.171 4.340 0.000 0.000 0.211 259 L C 2.490 179.322 176.870 -0.064 0.000 1.089 259 L CA 0.920 55.718 54.840 -0.070 0.000 0.757 259 L CB -0.491 41.532 42.059 -0.061 0.000 0.899 259 L HN 0.266 nan 8.230 nan 0.000 0.434 260 V N 0.299 120.167 119.914 -0.077 0.000 2.307 260 V HA -0.275 3.846 4.120 0.000 0.000 0.245 260 V C 2.312 178.386 176.094 -0.033 0.000 1.045 260 V CA 1.733 64.007 62.300 -0.043 0.000 1.024 260 V CB -0.274 31.523 31.823 -0.043 0.000 0.651 260 V HN 0.322 nan 8.190 nan 0.000 0.449 261 I N -0.119 120.404 120.570 -0.078 0.000 2.264 261 I HA -0.263 3.907 4.170 0.000 0.000 0.248 261 I C 2.146 178.229 176.117 -0.056 0.000 1.111 261 I CA 1.659 62.918 61.300 -0.069 0.000 1.382 261 I CB -0.423 37.483 38.000 -0.157 0.000 1.060 261 I HN 0.279 nan 8.210 nan 0.000 0.418 262 L N 0.501 121.673 121.223 -0.086 0.000 2.446 262 L HA 0.032 4.372 4.340 0.000 0.000 0.219 262 L C 0.695 177.563 176.870 -0.005 0.000 1.116 262 L CA 0.314 55.121 54.840 -0.054 0.000 0.844 262 L CB -0.250 41.765 42.059 -0.074 0.000 0.970 262 L HN 0.255 nan 8.230 nan 0.000 0.457 263 K N -0.257 120.139 120.400 -0.005 0.000 3.251 263 K HA -0.143 4.177 4.320 0.000 0.000 0.282 263 K C -0.033 176.570 176.600 0.006 0.000 1.201 263 K CA 0.457 56.749 56.287 0.009 0.000 0.827 263 K CB -1.677 30.837 32.500 0.024 0.000 1.286 263 K HN 0.312 nan 8.250 nan 0.000 0.503 264 K N 0.658 121.056 120.400 -0.003 0.000 2.618 264 K HA 0.088 4.408 4.320 0.000 0.000 0.207 264 K C 0.677 177.270 176.600 -0.010 0.000 1.058 264 K CA -0.112 56.175 56.287 -0.001 0.000 1.086 264 K CB 0.709 33.213 32.500 0.005 0.000 0.827 264 K HN 0.116 nan 8.250 nan 0.000 0.481 265 E N 1.451 121.643 120.200 -0.013 0.000 2.136 265 E HA -0.236 4.114 4.350 0.000 0.000 0.208 265 E C 1.461 178.052 176.600 -0.015 0.000 1.035 265 E CA 1.568 57.958 56.400 -0.017 0.000 0.838 265 E CB -0.165 29.530 29.700 -0.009 0.000 0.748 265 E HN 0.283 nan 8.360 nan 0.000 0.459 266 R N 0.663 121.158 120.500 -0.009 0.000 2.447 266 R HA 0.008 4.348 4.340 0.000 0.000 0.215 266 R C 1.203 177.497 176.300 -0.010 0.000 1.130 266 R CA 0.899 56.995 56.100 -0.007 0.000 1.075 266 R CB -0.578 29.720 30.300 -0.003 0.000 0.824 266 R HN 0.045 nan 8.270 nan 0.000 0.484 267 S N 0.385 116.076 115.700 -0.015 0.000 2.478 267 S HA 0.171 4.642 4.470 0.000 0.000 0.222 267 S C 0.999 175.579 174.600 -0.034 0.000 1.008 267 S CA 0.166 58.354 58.200 -0.020 0.000 0.928 267 S CB 0.102 63.290 63.200 -0.020 0.000 0.781 267 S HN 0.169 nan 8.310 nan 0.000 0.518 268 L N 1.222 122.423 121.223 -0.037 0.000 2.335 268 L HA 0.474 4.814 4.340 0.000 0.000 0.268 268 L C 0.406 177.258 176.870 -0.029 0.000 1.016 268 L CA -0.871 53.940 54.840 -0.047 0.000 0.805 268 L CB 0.362 42.384 42.059 -0.062 0.000 1.311 268 L HN -0.068 nan 8.230 nan 0.000 0.456 269 N N 1.390 120.072 118.700 -0.031 0.000 2.807 269 N HA 0.077 4.818 4.740 0.000 0.000 0.259 269 N C 0.723 176.235 175.510 0.003 0.000 1.149 269 N CA -0.205 52.839 53.050 -0.010 0.000 1.042 269 N CB 0.429 38.910 38.487 -0.011 0.000 1.367 269 N HN 0.484 nan 8.380 nan 0.000 0.516 270 L N 2.068 123.297 121.223 0.009 0.000 2.089 270 L HA -0.220 4.121 4.340 0.000 0.000 0.213 270 L C 2.001 178.899 176.870 0.048 0.000 1.079 270 L CA 1.526 56.382 54.840 0.026 0.000 0.758 270 L CB -0.832 41.243 42.059 0.026 0.000 0.891 270 L HN 0.515 nan 8.230 nan 0.000 0.433 271 K N -0.857 119.571 120.400 0.046 0.000 2.155 271 K HA -0.071 4.249 4.320 0.000 0.000 0.203 271 K C 2.252 178.894 176.600 0.070 0.000 1.052 271 K CA 1.328 57.651 56.287 0.060 0.000 0.948 271 K CB -0.226 32.305 32.500 0.051 0.000 0.728 271 K HN 0.268 nan 8.250 nan 0.000 0.448 272 S N 1.543 117.278 115.700 0.058 0.000 2.395 272 S HA -0.078 4.392 4.470 0.000 0.000 0.225 272 S C 1.997 176.657 174.600 0.099 0.000 1.027 272 S CA 0.414 58.654 58.200 0.067 0.000 0.965 272 S CB -0.106 63.114 63.200 0.032 0.000 0.812 272 S HN 0.266 nan 8.310 nan 0.000 0.482 273 L N 1.604 122.876 121.223 0.081 0.000 2.056 273 L HA 0.162 4.502 4.340 0.000 0.000 0.207 273 L C 2.115 179.110 176.870 0.209 0.000 1.078 273 L CA 1.834 56.754 54.840 0.133 0.000 0.749 273 L CB -1.197 40.901 42.059 0.065 0.000 0.901 273 L HN 0.428 nan 8.230 nan 0.000 0.433 274 L N 0.316 121.624 121.223 0.143 0.000 1.990 274 L HA -0.279 4.061 4.340 0.000 0.000 0.213 274 L C 2.759 179.713 176.870 0.140 0.000 1.072 274 L CA 2.589 57.512 54.840 0.137 0.000 0.755 274 L CB -1.128 41.005 42.059 0.122 0.000 0.889 274 L HN 0.728 nan 8.230 nan 0.000 0.432 275 Q N -1.605 118.276 119.800 0.136 0.000 2.135 275 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 275 Q C 2.170 178.247 176.000 0.129 0.000 0.981 275 Q CA 2.301 58.176 55.803 0.121 0.000 0.856 275 Q CB -0.758 28.048 28.738 0.113 0.000 0.902 275 Q HN 0.702 nan 8.270 nan 0.000 0.425 276 W N 0.710 122.015 121.300 0.008 0.000 2.380 276 W HA -0.169 4.491 4.660 0.000 0.000 0.317 276 W C 2.163 178.685 176.519 0.005 0.000 1.196 276 W CA 1.698 59.032 57.345 -0.018 0.000 1.307 276 W CB -0.756 28.663 29.460 -0.068 0.000 1.157 276 W HN 0.007 nan 8.180 nan 0.000 0.483 277 V N 1.458 121.333 119.914 -0.066 0.000 2.233 277 V HA -0.346 3.774 4.120 0.000 0.000 0.247 277 V C 2.647 178.663 176.094 -0.130 0.000 1.050 277 V CA 3.708 65.826 62.300 -0.303 0.000 1.010 277 V CB -1.371 30.421 31.823 -0.050 0.000 0.637 277 V HN 0.493 nan 8.190 nan 0.000 0.444 278 T N -2.664 111.912 114.554 0.036 0.000 2.760 278 T HA -0.238 4.112 4.350 0.000 0.000 0.269 278 T C 1.856 176.580 174.700 0.040 0.000 1.047 278 T CA 2.179 64.356 62.100 0.128 0.000 1.139 278 T CB -0.807 68.135 68.868 0.123 0.000 0.855 278 T HN 0.451 nan 8.240 nan 0.000 0.471 279 S N 0.736 116.390 115.700 -0.077 0.000 2.515 279 S HA 0.088 4.558 4.470 0.000 0.000 0.231 279 S C 1.984 176.466 174.600 -0.197 0.000 0.987 279 S CA 0.123 58.247 58.200 -0.126 0.000 0.936 279 S CB -0.214 62.904 63.200 -0.138 0.000 0.766 279 S HN 0.477 nan 8.310 nan 0.000 0.528 280 R N 1.128 121.489 120.500 -0.232 0.000 2.307 280 R HA 0.126 4.466 4.340 0.000 0.000 0.199 280 R C 0.884 177.157 176.300 -0.044 0.000 1.000 280 R CA 0.088 56.080 56.100 -0.181 0.000 1.023 280 R CB -0.288 29.809 30.300 -0.339 0.000 0.908 280 R HN 0.496 nan 8.270 nan 0.000 0.473 281 Q N 1.107 120.721 119.800 -0.310 0.000 2.304 281 Q HA 0.114 4.454 4.340 0.000 0.000 0.260 281 Q C -0.454 175.323 176.000 -0.372 0.000 0.965 281 Q CA -0.253 55.049 55.803 -0.834 0.000 0.898 281 Q CB 0.730 28.896 28.738 -0.953 0.000 1.196 281 Q HN -0.173 nan 8.270 nan 0.000 0.402 282 M N 4.171 123.575 119.600 -0.326 0.000 2.219 282 M HA 0.067 4.547 4.480 0.000 0.000 0.353 282 M C 1.125 177.370 176.300 -0.092 0.000 1.304 282 M CA 0.531 55.734 55.300 -0.161 0.000 1.115 282 M CB 0.472 32.983 32.600 -0.149 0.000 1.664 282 M HN 0.741 nan 8.290 nan 0.000 0.459 283 R N 1.672 122.166 120.500 -0.011 0.000 2.092 283 R HA -0.144 4.196 4.340 0.000 0.000 0.231 283 R C 1.559 177.938 176.300 0.133 0.000 1.119 283 R CA 1.451 57.584 56.100 0.056 0.000 0.970 283 R CB -0.500 29.829 30.300 0.048 0.000 0.864 283 R HN 0.565 nan 8.270 nan 0.000 0.440 284 F N 2.113 122.052 119.950 -0.019 0.000 2.138 284 F HA 0.123 4.650 4.527 0.001 0.000 0.283 284 F C 1.898 177.873 175.800 0.292 0.000 1.100 284 F CA 1.058 59.055 58.000 -0.005 0.000 1.189 284 F CB -0.170 38.798 39.000 -0.054 0.000 1.060 284 F HN -0.152 nan 8.300 nan 0.000 0.492 285 E N 0.492 120.707 120.200 0.025 0.000 2.065 285 E HA -0.049 4.301 4.350 0.000 0.000 0.201 285 E C 1.879 178.410 176.600 -0.116 0.000 1.016 285 E CA 2.259 58.578 56.400 -0.137 0.000 0.818 285 E CB -0.884 28.688 29.700 -0.214 0.000 0.749 285 E HN 0.721 nan 8.360 nan 0.000 0.453 286 G N -0.990 107.708 108.800 -0.170 0.000 2.307 286 G HA2 -0.177 3.783 3.960 0.000 0.000 0.210 286 G HA3 -0.177 3.783 3.960 0.000 0.000 0.210 286 G C 0.572 175.295 174.900 -0.295 0.000 1.005 286 G CA -0.060 44.936 45.100 -0.174 0.000 0.634 286 G HN 0.666 nan 8.290 nan 0.000 0.496 287 G N -0.450 108.037 108.800 -0.522 0.000 2.588 287 G HA2 0.582 4.542 3.960 0.000 0.000 0.281 287 G HA3 0.582 4.542 3.960 0.000 0.000 0.281 287 G C -0.431 174.257 174.900 -0.353 0.000 1.236 287 G CA -0.707 44.128 45.100 -0.442 0.000 0.969 287 G HN 0.260 nan 8.290 nan 0.000 0.504 288 F N -0.364 119.519 119.950 -0.112 0.000 2.399 288 F HA 0.377 4.904 4.527 0.000 0.000 0.328 288 F C 0.899 176.657 175.800 -0.069 0.000 1.084 288 F CA -0.459 57.480 58.000 -0.101 0.000 1.053 288 F CB 1.878 40.830 39.000 -0.082 0.000 1.209 288 F HN 0.476 nan 8.300 nan 0.000 0.502 289 Q N 1.095 120.933 119.800 0.064 0.000 2.266 289 Q HA 0.527 4.867 4.340 0.000 0.000 0.261 289 Q C 0.407 176.180 176.000 -0.379 0.000 0.985 289 Q CA -0.682 55.071 55.803 -0.084 0.000 0.873 289 Q CB 1.879 30.555 28.738 -0.104 0.000 1.306 289 Q HN 0.812 nan 8.270 nan 0.000 0.447 290 G N 2.124 110.483 108.800 -0.734 0.000 2.421 290 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 290 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 290 G C 0.223 174.700 174.900 -0.704 0.000 1.143 290 G CA 0.060 44.352 45.100 -1.347 0.000 0.784 290 G HN 0.532 nan 8.290 nan 0.000 0.541 291 R N -1.617 118.660 120.500 -0.372 0.000 2.668 291 R HA 0.343 4.683 4.340 0.000 0.000 0.272 291 R C -1.072 175.202 176.300 -0.044 0.000 1.019 291 R CA -0.884 55.155 56.100 -0.102 0.000 0.894 291 R CB 1.298 31.542 30.300 -0.093 0.000 1.228 291 R HN 0.074 nan 8.270 nan 0.000 0.460 292 C N 3.275 122.611 119.300 0.061 0.000 2.538 292 C HA -0.008 4.452 4.460 0.000 0.000 0.408 292 C C 0.828 175.836 174.990 0.030 0.000 1.421 292 C CA 0.751 59.789 59.018 0.033 0.000 1.642 292 C CB -1.269 26.538 27.740 0.111 0.000 2.553 292 C HN 0.997 nan 8.230 nan 0.000 0.604 293 N N 2.602 121.307 118.700 0.007 0.000 2.818 293 N HA -0.122 4.618 4.740 0.000 0.000 0.250 293 N C -0.640 174.877 175.510 0.012 0.000 1.108 293 N CA 1.026 54.085 53.050 0.016 0.000 0.745 293 N CB -0.556 37.955 38.487 0.039 0.000 1.104 293 N HN 0.778 nan 8.380 nan 0.000 0.557 294 K N 0.195 120.591 120.400 -0.007 0.000 2.346 294 K HA 0.551 4.871 4.320 0.000 0.000 0.238 294 K C 0.760 177.362 176.600 0.003 0.000 1.039 294 K CA -0.674 55.614 56.287 0.003 0.000 0.861 294 K CB 1.482 33.975 32.500 -0.010 0.000 1.278 294 K HN -0.034 nan 8.250 nan 0.000 0.460 295 L N 0.749 121.990 121.223 0.030 0.000 2.482 295 L HA 0.261 4.601 4.340 0.000 0.000 0.242 295 L C 0.390 177.293 176.870 0.055 0.000 1.210 295 L CA -0.956 53.907 54.840 0.039 0.000 0.819 295 L CB 0.214 42.306 42.059 0.056 0.000 1.203 295 L HN 0.213 nan 8.230 nan 0.000 0.495 296 V N -1.034 118.906 119.914 0.045 0.000 2.953 296 V HA 0.297 4.418 4.120 0.000 0.000 0.304 296 V C -0.312 175.890 176.094 0.180 0.000 1.073 296 V CA -0.388 61.938 62.300 0.044 0.000 1.064 296 V CB 1.235 32.971 31.823 -0.144 0.000 1.047 296 V HN 0.739 nan 8.190 nan 0.000 0.478 297 D N 0.982 121.554 120.400 0.287 0.000 2.738 297 D HA 0.265 4.905 4.640 0.000 0.000 0.218 297 D C 0.969 177.466 176.300 0.328 0.000 1.345 297 D CA 0.173 54.368 54.000 0.325 0.000 0.943 297 D CB 2.048 43.085 40.800 0.394 0.000 1.514 297 D HN 0.618 nan 8.370 nan 0.000 0.585 298 G N 2.251 111.229 108.800 0.297 0.000 2.597 298 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 298 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 298 G C 1.793 176.793 174.900 0.166 0.000 1.135 298 G CA 1.627 46.879 45.100 0.253 0.000 0.759 298 G HN 0.740 nan 8.290 nan 0.000 0.595 299 C N -1.568 117.801 119.300 0.115 0.000 2.419 299 C HA 0.102 4.562 4.460 0.000 0.000 0.281 299 C C 2.386 177.288 174.990 -0.147 0.000 1.336 299 C CA 0.427 59.340 59.018 -0.175 0.000 1.770 299 C CB -1.622 25.851 27.740 -0.445 0.000 1.929 299 C HN 0.462 nan 8.230 nan 0.000 0.509 300 Y N 2.085 122.511 120.300 0.209 0.000 2.632 300 Y HA -0.023 4.527 4.550 0.000 0.000 0.301 300 Y C 2.578 178.498 175.900 0.034 0.000 1.172 300 Y CA 0.616 58.822 58.100 0.177 0.000 1.328 300 Y CB -0.223 38.339 38.460 0.170 0.000 1.016 300 Y HN 0.358 nan 8.280 nan 0.000 0.529 301 S N -0.488 115.320 115.700 0.181 0.000 2.515 301 S HA -0.110 4.360 4.470 0.000 0.000 0.231 301 S C 1.288 175.880 174.600 -0.013 0.000 0.987 301 S CA 0.768 59.064 58.200 0.160 0.000 0.936 301 S CB -0.183 63.141 63.200 0.206 0.000 0.766 301 S HN 0.554 nan 8.310 nan 0.000 0.528 302 F N -0.242 119.563 119.950 -0.242 0.000 2.532 302 F HA 0.286 4.813 4.527 0.000 0.000 0.278 302 F C 1.400 176.929 175.800 -0.453 0.000 0.975 302 F CA -0.336 57.428 58.000 -0.392 0.000 1.292 302 F CB -0.357 38.325 39.000 -0.531 0.000 1.112 302 F HN 0.124 nan 8.300 nan 0.000 0.703 303 W N 1.242 122.412 121.300 -0.217 0.000 2.335 303 W HA -0.202 4.458 4.660 0.000 0.000 0.311 303 W C 2.405 178.748 176.519 -0.293 0.000 1.213 303 W CA 1.031 58.206 57.345 -0.284 0.000 1.274 303 W CB -0.377 29.101 29.460 0.030 0.000 1.148 303 W HN 0.047 nan 8.180 nan 0.000 0.498 304 Q N 0.029 119.741 119.800 -0.147 0.000 1.990 304 Q HA -0.027 4.314 4.340 0.000 0.000 0.195 304 Q C 2.488 177.905 176.000 -0.971 0.000 0.977 304 Q CA 1.468 56.916 55.803 -0.592 0.000 0.828 304 Q CB -1.456 26.720 28.738 -0.936 0.000 0.896 304 Q HN 0.261 nan 8.270 nan 0.000 0.447 305 A N 1.294 123.307 122.820 -1.344 0.000 1.948 305 A HA -0.152 4.168 4.320 0.000 0.000 0.220 305 A C 2.242 179.352 177.584 -0.790 0.000 1.177 305 A CA 1.969 53.268 52.037 -1.231 0.000 0.636 305 A CB -1.221 17.235 19.000 -0.906 0.000 0.815 305 A HN 0.489 nan 8.150 nan 0.000 0.449 306 G N -1.193 107.176 108.800 -0.718 0.000 2.586 306 G HA2 0.014 3.974 3.960 0.000 0.000 0.215 306 G HA3 0.014 3.974 3.960 0.000 0.000 0.215 306 G C 1.209 175.897 174.900 -0.353 0.000 1.128 306 G CA 0.827 45.504 45.100 -0.706 0.000 0.774 306 G HN 0.364 nan 8.290 nan 0.000 0.543 307 L N -0.071 120.989 121.223 -0.271 0.000 2.179 307 L HA 0.232 4.572 4.340 0.000 0.000 0.208 307 L C 2.685 179.482 176.870 -0.123 0.000 1.096 307 L CA 0.946 55.723 54.840 -0.104 0.000 0.779 307 L CB -0.539 41.479 42.059 -0.069 0.000 0.922 307 L HN 0.166 nan 8.230 nan 0.000 0.443 308 L N -0.314 120.804 121.223 -0.176 0.000 2.083 308 L HA -0.136 4.204 4.340 0.000 0.000 0.209 308 L C -0.428 176.316 176.870 -0.209 0.000 1.083 308 L CA 1.331 56.138 54.840 -0.055 0.000 0.752 308 L CB -1.814 40.342 42.059 0.162 0.000 0.899 308 L HN 0.212 nan 8.230 nan 0.000 0.433 309 P HA -0.118 nan 4.420 nan 0.000 0.221 309 P C 1.782 178.916 177.300 -0.276 0.000 1.150 309 P CA 1.241 63.769 63.100 -0.952 0.000 0.800 309 P CB 0.116 31.179 31.700 -1.061 0.000 0.787 310 L N -1.563 119.578 121.223 -0.137 0.000 2.049 310 L HA -0.047 4.293 4.340 0.000 0.000 0.203 310 L C 2.464 179.360 176.870 0.042 0.000 1.074 310 L CA 0.982 55.811 54.840 -0.018 0.000 0.749 310 L CB -1.051 40.983 42.059 -0.042 0.000 0.907 310 L HN -0.118 nan 8.230 nan 0.000 0.439 311 L N -0.650 120.602 121.223 0.049 0.000 2.127 311 L HA -0.279 4.061 4.340 0.000 0.000 0.211 311 L C 2.639 179.599 176.870 0.150 0.000 1.089 311 L CA 1.141 56.033 54.840 0.087 0.000 0.757 311 L CB -0.548 41.571 42.059 0.100 0.000 0.899 311 L HN 0.352 nan 8.230 nan 0.000 0.434 312 H N 0.342 119.476 119.070 0.107 0.000 2.270 312 H HA -0.121 4.435 4.556 0.000 0.000 0.299 312 H C 2.359 177.807 175.328 0.201 0.000 1.077 312 H CA 1.667 57.835 56.048 0.200 0.000 1.294 312 H CB 0.176 30.122 29.762 0.308 0.000 1.371 312 H HN 0.038 nan 8.280 nan 0.000 0.491 313 R N 0.452 121.098 120.500 0.245 0.000 2.127 313 R HA -0.079 4.261 4.340 0.000 0.000 0.238 313 R C 2.372 178.739 176.300 0.112 0.000 1.134 313 R CA 1.048 57.270 56.100 0.204 0.000 0.975 313 R CB -1.040 29.367 30.300 0.178 0.000 0.865 313 R HN 0.460 nan 8.270 nan 0.000 0.447 314 A N 1.685 124.549 122.820 0.074 0.000 1.854 314 A HA -0.016 4.304 4.320 0.000 0.000 0.214 314 A C 2.464 180.055 177.584 0.012 0.000 1.192 314 A CA 0.695 52.750 52.037 0.030 0.000 0.611 314 A CB -0.593 18.422 19.000 0.026 0.000 0.832 314 A HN 0.131 nan 8.150 nan 0.000 0.442 315 L N -0.823 120.418 121.223 0.031 0.000 1.971 315 L HA -0.297 4.043 4.340 0.000 0.000 0.215 315 L C 2.805 179.684 176.870 0.014 0.000 1.072 315 L CA 2.208 57.062 54.840 0.023 0.000 0.758 315 L CB -0.930 41.151 42.059 0.038 0.000 0.889 315 L HN 0.736 nan 8.230 nan 0.000 0.433 316 H N 0.186 119.204 119.070 -0.086 0.000 2.319 316 H HA -0.228 4.328 4.556 0.000 0.000 0.297 316 H C 2.078 177.395 175.328 -0.018 0.000 1.097 316 H CA 1.539 57.544 56.048 -0.073 0.000 1.285 316 H CB 0.195 29.890 29.762 -0.112 0.000 1.368 316 H HN 0.373 nan 8.280 nan 0.000 0.495 317 A N 1.440 124.073 122.820 -0.313 0.000 1.958 317 A HA -0.232 4.088 4.320 0.000 0.000 0.221 317 A C 2.317 179.774 177.584 -0.212 0.000 1.178 317 A CA 2.001 53.843 52.037 -0.324 0.000 0.642 317 A CB -0.562 18.368 19.000 -0.116 0.000 0.816 317 A HN 0.695 nan 8.150 nan 0.000 0.453 318 Q N -1.739 117.991 119.800 -0.116 0.000 2.435 318 Q HA 0.166 4.506 4.340 0.000 0.000 0.207 318 Q C 1.069 177.038 176.000 -0.052 0.000 0.956 318 Q CA 0.650 56.417 55.803 -0.060 0.000 0.917 318 Q CB -0.063 28.662 28.738 -0.022 0.000 0.997 318 Q HN 1.090 nan 8.270 nan 0.000 0.497 319 G N 2.224 110.979 108.800 -0.074 0.000 2.164 319 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 319 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 319 G C -0.581 174.346 174.900 0.044 0.000 1.031 319 G CA -0.047 45.047 45.100 -0.010 0.000 0.730 319 G HN 0.281 nan 8.290 nan 0.000 0.501 320 D N 0.643 121.079 120.400 0.059 0.000 2.343 320 D HA 0.396 5.037 4.640 0.000 0.000 0.255 320 D C -0.304 176.044 176.300 0.081 0.000 1.187 320 D CA -1.332 52.706 54.000 0.062 0.000 0.875 320 D CB 1.480 42.311 40.800 0.053 0.000 1.136 320 D HN 0.200 nan 8.370 nan 0.000 0.469 321 P HA 0.160 nan 4.420 nan 0.000 0.252 321 P C 0.372 177.706 177.300 0.056 0.000 1.218 321 P CA 0.021 63.159 63.100 0.062 0.000 0.807 321 P CB 0.513 32.243 31.700 0.051 0.000 1.072 322 A N -0.017 122.837 122.820 0.057 0.000 2.337 322 A HA 0.256 4.577 4.320 0.000 0.000 0.227 322 A C 0.767 178.397 177.584 0.076 0.000 1.259 322 A CA -0.179 51.892 52.037 0.056 0.000 0.870 322 A CB -0.737 18.294 19.000 0.051 0.000 0.927 322 A HN 0.133 nan 8.150 nan 0.000 0.497 323 L N 0.661 121.937 121.223 0.087 0.000 2.305 323 L HA 0.217 4.558 4.340 0.000 0.000 0.281 323 L C 1.123 178.099 176.870 0.177 0.000 1.085 323 L CA -0.331 54.590 54.840 0.135 0.000 0.813 323 L CB 1.453 43.546 42.059 0.056 0.000 1.157 323 L HN 0.327 nan 8.230 nan 0.000 0.436 324 S N 2.597 118.440 115.700 0.238 0.000 2.614 324 S HA 0.017 4.488 4.470 0.000 0.000 0.251 324 S C 0.640 175.340 174.600 0.167 0.000 1.388 324 S CA 0.467 58.750 58.200 0.139 0.000 0.973 324 S CB 0.368 63.607 63.200 0.065 0.000 0.926 324 S HN 0.716 nan 8.310 nan 0.000 0.580 325 M N 0.344 119.884 119.600 -0.099 0.000 2.346 325 M HA 0.145 4.625 4.480 0.000 0.000 0.417 325 M C 0.514 176.401 176.300 -0.688 0.000 1.015 325 M CA -0.019 55.214 55.300 -0.111 0.000 0.968 325 M CB 0.389 32.978 32.600 -0.018 0.000 1.859 325 M HN 0.679 nan 8.290 nan 0.000 0.623 326 S N -2.204 112.731 115.700 -1.274 0.000 2.769 326 S HA 0.358 4.828 4.470 0.000 0.000 0.258 326 S C 0.378 173.591 174.600 -2.312 0.000 1.080 326 S CA -0.420 56.817 58.200 -1.605 0.000 0.943 326 S CB 0.392 62.975 63.200 -1.027 0.000 0.893 326 S HN 0.382 nan 8.310 nan 0.000 0.490 327 H N -0.767 117.399 119.070 -1.508 0.000 2.797 327 H HA 0.391 4.947 4.556 0.000 0.000 0.372 327 H C -1.249 173.867 175.328 -0.353 0.000 1.168 327 H CA -0.950 54.561 56.048 -0.896 0.000 1.163 327 H CB 0.953 30.359 29.762 -0.592 0.000 1.778 327 H HN 0.295 nan 8.280 nan 0.000 0.551 328 W N 1.348 122.718 121.300 0.116 0.000 2.237 328 W HA 0.211 4.872 4.660 0.000 0.000 0.335 328 W C 1.218 177.761 176.519 0.040 0.000 1.230 328 W CA -0.797 56.622 57.345 0.123 0.000 1.253 328 W CB 0.661 30.219 29.460 0.163 0.000 1.129 328 W HN 0.366 nan 8.180 nan 0.000 0.590 329 M N 3.828 123.707 119.600 0.464 0.000 2.964 329 M HA 0.051 4.531 4.480 0.000 0.000 0.195 329 M C -0.844 175.676 176.300 0.367 0.000 1.214 329 M CA 0.763 56.258 55.300 0.324 0.000 1.151 329 M CB -1.755 31.041 32.600 0.327 0.000 1.747 329 M HN 0.338 nan 8.290 nan 0.000 0.438 330 F N -3.424 116.658 119.950 0.220 0.000 2.645 330 F HA 0.412 4.939 4.527 0.000 0.000 0.310 330 F C -0.483 175.392 175.800 0.126 0.000 1.102 330 F CA -1.568 56.551 58.000 0.197 0.000 0.952 330 F CB 0.844 40.051 39.000 0.346 0.000 1.326 330 F HN -0.037 nan 8.300 nan 0.000 0.456 331 H N 2.328 121.457 119.070 0.099 0.000 3.291 331 H HA 0.154 4.711 4.556 0.000 0.000 0.256 331 H C 0.916 176.160 175.328 -0.140 0.000 1.315 331 H CA 0.330 56.291 56.048 -0.145 0.000 1.521 331 H CB 0.699 30.331 29.762 -0.217 0.000 1.621 331 H HN 0.798 nan 8.280 nan 0.000 0.498 332 Q N 2.298 121.942 119.800 -0.261 0.000 2.030 332 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 332 Q C 2.247 178.309 176.000 0.103 0.000 0.986 332 Q CA 1.677 57.408 55.803 -0.120 0.000 0.843 332 Q CB 0.070 28.686 28.738 -0.203 0.000 0.904 332 Q HN 0.741 nan 8.270 nan 0.000 0.420 333 Q N -0.164 119.705 119.800 0.116 0.000 1.967 333 Q HA -0.285 4.055 4.340 0.000 0.000 0.210 333 Q C 2.093 178.086 176.000 -0.013 0.000 1.005 333 Q CA 1.888 57.739 55.803 0.080 0.000 0.862 333 Q CB -0.317 28.485 28.738 0.106 0.000 0.939 333 Q HN 0.454 nan 8.270 nan 0.000 0.417 334 A N 0.554 123.217 122.820 -0.261 0.000 1.908 334 A HA -0.214 4.106 4.320 0.000 0.000 0.218 334 A C 2.003 179.542 177.584 -0.075 0.000 1.181 334 A CA 1.602 53.398 52.037 -0.402 0.000 0.627 334 A CB -0.790 17.635 19.000 -0.959 0.000 0.818 334 A HN 0.481 nan 8.150 nan 0.000 0.445 335 L N -0.411 120.845 121.223 0.054 0.000 2.046 335 L HA -0.188 4.152 4.340 0.000 0.000 0.208 335 L C 2.455 179.456 176.870 0.219 0.000 1.077 335 L CA 2.322 57.276 54.840 0.190 0.000 0.747 335 L CB -0.644 41.637 42.059 0.369 0.000 0.896 335 L HN 0.501 nan 8.230 nan 0.000 0.432 336 Q N -0.645 119.261 119.800 0.177 0.000 2.124 336 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 336 Q C 2.097 178.158 176.000 0.102 0.000 0.977 336 Q CA 2.029 57.914 55.803 0.136 0.000 0.850 336 Q CB -0.037 28.762 28.738 0.101 0.000 0.901 336 Q HN 0.639 nan 8.270 nan 0.000 0.429 337 E N -0.281 119.967 120.200 0.081 0.000 2.007 337 E HA -0.233 4.118 4.350 0.000 0.000 0.194 337 E C 1.675 178.364 176.600 0.149 0.000 0.999 337 E CA 1.340 57.784 56.400 0.074 0.000 0.811 337 E CB -0.304 29.399 29.700 0.005 0.000 0.762 337 E HN 0.304 nan 8.360 nan 0.000 0.450 338 Y N 1.563 121.915 120.300 0.086 0.000 2.062 338 Y HA -0.340 4.210 4.550 0.000 0.000 0.273 338 Y C 1.938 177.879 175.900 0.069 0.000 1.206 338 Y CA 2.041 60.202 58.100 0.102 0.000 1.125 338 Y CB -0.435 38.066 38.460 0.070 0.000 0.951 338 Y HN 0.044 nan 8.280 nan 0.000 0.501 339 I N -0.516 120.059 120.570 0.008 0.000 2.163 339 I HA -0.374 3.796 4.170 0.000 0.000 0.243 339 I C 2.476 178.526 176.117 -0.113 0.000 1.085 339 I CA 1.690 62.932 61.300 -0.098 0.000 1.347 339 I CB -0.642 37.386 38.000 0.046 0.000 1.044 339 I HN 0.290 nan 8.210 nan 0.000 0.408 340 L N -0.450 120.760 121.223 -0.021 0.000 2.005 340 L HA -0.209 4.131 4.340 0.000 0.000 0.207 340 L C 2.680 179.550 176.870 0.001 0.000 1.072 340 L CA 1.492 56.336 54.840 0.007 0.000 0.744 340 L CB -0.363 41.721 42.059 0.041 0.000 0.895 340 L HN 0.247 nan 8.230 nan 0.000 0.433 341 M N -0.825 118.793 119.600 0.029 0.000 2.099 341 M HA -0.179 4.301 4.480 0.000 0.000 0.262 341 M C 1.580 177.849 176.300 -0.051 0.000 1.067 341 M CA 1.592 56.939 55.300 0.078 0.000 1.124 341 M CB -0.004 32.739 32.600 0.239 0.000 1.353 341 M HN 0.458 nan 8.290 nan 0.000 0.410 342 C N -2.352 116.818 119.300 -0.217 0.000 2.976 342 C HA 0.395 4.855 4.460 0.000 0.000 0.274 342 C C 1.047 175.784 174.990 -0.420 0.000 1.487 342 C CA -1.185 57.639 59.018 -0.323 0.000 1.789 342 C CB -1.613 25.914 27.740 -0.355 0.000 2.771 342 C HN 0.563 nan 8.230 nan 0.000 0.551 343 C N 0.450 119.534 119.300 -0.360 0.000 3.657 343 C HA 0.273 4.733 4.460 0.000 0.000 0.291 343 C C 0.498 175.371 174.990 -0.194 0.000 1.572 343 C CA 0.088 58.922 59.018 -0.307 0.000 1.818 343 C CB -1.186 26.350 27.740 -0.339 0.000 2.903 343 C HN 0.718 nan 8.230 nan 0.000 0.632 344 Q N 0.479 120.197 119.800 -0.138 0.000 2.293 344 Q HA 0.423 4.764 4.340 0.000 0.000 0.261 344 Q C -0.629 175.328 176.000 -0.071 0.000 0.960 344 Q CA -0.075 55.692 55.803 -0.060 0.000 0.882 344 Q CB 1.288 30.043 28.738 0.029 0.000 1.275 344 Q HN 0.500 nan 8.270 nan 0.000 0.445 345 C N 6.091 125.343 119.300 -0.080 0.000 2.514 345 C HA 0.376 4.836 4.460 0.000 0.000 0.392 345 C C -1.086 173.864 174.990 -0.067 0.000 1.294 345 C CA -1.810 57.139 59.018 -0.116 0.000 1.957 345 C CB 0.289 27.901 27.740 -0.212 0.000 2.541 345 C HN 0.788 nan 8.230 nan 0.000 0.569 346 P HA -0.032 nan 4.420 nan 0.000 0.223 346 P C 0.857 178.125 177.300 -0.054 0.000 1.151 346 P CA 1.543 64.608 63.100 -0.059 0.000 0.787 346 P CB 0.059 31.724 31.700 -0.058 0.000 0.788 347 A N -0.721 122.058 122.820 -0.068 0.000 2.178 347 A HA 0.515 4.836 4.320 0.000 0.000 0.211 347 A C 1.066 178.617 177.584 -0.054 0.000 1.157 347 A CA 0.788 52.795 52.037 -0.051 0.000 0.780 347 A CB -0.578 18.386 19.000 -0.060 0.000 0.828 347 A HN 0.383 nan 8.150 nan 0.000 0.476 348 G N -2.892 105.855 108.800 -0.089 0.000 2.375 348 G HA2 0.538 4.498 3.960 0.000 0.000 0.663 348 G HA3 0.538 4.498 3.960 0.000 0.000 0.663 348 G C 0.312 174.977 174.900 -0.391 0.000 1.391 348 G CA -0.143 44.943 45.100 -0.022 0.000 0.949 348 G HN 2.298 nan 8.290 nan 0.000 0.646 349 G N -0.744 107.897 108.800 -0.264 0.000 2.716 349 G HA2 0.322 4.282 3.960 0.000 0.000 0.686 349 G HA3 0.322 4.282 3.960 0.000 0.000 0.686 349 G C -0.243 174.400 174.900 -0.428 0.000 1.337 349 G CA -0.102 44.633 45.100 -0.607 0.000 0.829 349 G HN 1.489 nan 8.290 nan 0.000 0.599 350 L N 0.678 121.679 121.223 -0.370 0.000 2.491 350 L HA 0.964 5.304 4.340 0.000 0.000 0.264 350 L C 0.910 177.648 176.870 -0.219 0.000 1.053 350 L CA -0.476 54.200 54.840 -0.273 0.000 0.858 350 L CB 1.024 42.931 42.059 -0.252 0.000 1.519 350 L HN 1.262 nan 8.230 nan 0.000 0.508 351 L N -3.428 117.673 121.223 -0.202 0.000 2.999 351 L HA 0.507 4.847 4.340 0.000 0.000 0.274 351 L C 0.366 177.020 176.870 -0.360 0.000 1.044 351 L CA -0.717 53.962 54.840 -0.269 0.000 0.943 351 L CB 0.642 42.551 42.059 -0.251 0.000 1.522 351 L HN 0.370 nan 8.230 nan 0.000 0.400 352 D N 0.794 120.784 120.400 -0.684 0.000 2.330 352 D HA -0.160 4.480 4.640 0.000 0.000 0.228 352 D C 0.024 176.243 176.300 -0.135 0.000 1.136 352 D CA 2.591 56.276 54.000 -0.524 0.000 0.983 352 D CB 0.198 40.737 40.800 -0.435 0.000 1.403 352 D HN 0.741 nan 8.370 nan 0.000 0.524 353 K N -0.884 119.463 120.400 -0.088 0.000 2.409 353 K HA 0.568 4.888 4.320 0.000 0.000 0.252 353 K C -2.729 173.826 176.600 -0.075 0.000 1.036 353 K CA -1.653 54.639 56.287 0.007 0.000 0.871 353 K CB 1.845 34.411 32.500 0.110 0.000 1.374 353 K HN -0.060 nan 8.250 nan 0.000 0.459 354 P HA -0.023 nan 4.420 nan 0.000 0.266 354 P C 0.503 177.758 177.300 -0.075 0.000 1.195 354 P CA 1.302 64.344 63.100 -0.097 0.000 0.768 354 P CB 0.662 32.302 31.700 -0.100 0.000 0.838 355 G N 1.785 110.535 108.800 -0.083 0.000 2.308 355 G HA2 -0.189 3.772 3.960 0.000 0.000 0.221 355 G HA3 -0.189 3.772 3.960 0.000 0.000 0.221 355 G C 0.403 175.261 174.900 -0.070 0.000 1.032 355 G CA -0.202 44.858 45.100 -0.067 0.000 0.623 355 G HN 0.538 nan 8.290 nan 0.000 0.506 356 K N 1.372 121.721 120.400 -0.084 0.000 2.202 356 K HA 0.541 4.861 4.320 0.000 0.000 0.238 356 K C 0.898 177.437 176.600 -0.102 0.000 1.070 356 K CA 0.629 56.860 56.287 -0.093 0.000 0.859 356 K CB 0.364 32.787 32.500 -0.129 0.000 1.140 356 K HN 0.668 nan 8.250 nan 0.000 0.515 357 S N -0.239 115.403 115.700 -0.098 0.000 2.664 357 S HA 0.538 5.008 4.470 0.000 0.000 0.304 357 S C -0.220 174.312 174.600 -0.114 0.000 1.099 357 S CA -1.113 57.032 58.200 -0.091 0.000 1.003 357 S CB 1.495 64.663 63.200 -0.053 0.000 1.092 357 S HN 0.544 nan 8.310 nan 0.000 0.525 358 R N -0.041 120.380 120.500 -0.131 0.000 2.500 358 R HA 0.726 5.067 4.340 0.000 0.000 0.275 358 R C -1.099 175.159 176.300 -0.070 0.000 1.051 358 R CA -0.542 55.451 56.100 -0.178 0.000 1.088 358 R CB 0.050 30.125 30.300 -0.375 0.000 1.063 358 R HN 0.855 nan 8.270 nan 0.000 0.511 359 D N 0.000 120.371 120.400 -0.049 0.000 2.639 359 D HA 0.157 4.797 4.640 0.000 0.000 0.271 359 D C -0.524 175.736 176.300 -0.067 0.000 1.254 359 D CA -0.882 53.155 54.000 0.061 0.000 0.810 359 D CB 0.284 41.190 40.800 0.177 0.000 1.351 359 D HN 0.366 nan 8.370 nan 0.000 0.427 360 F N -0.913 119.225 119.950 0.314 0.000 2.512 360 F HA 0.075 4.602 4.527 0.000 0.000 0.296 360 F C 1.890 177.575 175.800 -0.192 0.000 1.110 360 F CA 0.023 58.098 58.000 0.125 0.000 1.446 360 F CB -0.516 38.583 39.000 0.166 0.000 1.092 360 F HN 0.453 nan 8.300 nan 0.000 0.554 361 Y N 0.790 120.812 120.300 -0.462 0.000 2.070 361 Y HA -0.276 4.274 4.550 0.000 0.000 0.279 361 Y C 2.516 178.067 175.900 -0.581 0.000 1.134 361 Y CA 2.026 59.402 58.100 -1.207 0.000 1.113 361 Y CB -1.073 36.634 38.460 -1.255 0.000 0.981 361 Y HN 0.048 nan 8.280 nan 0.000 0.487 362 H N -0.722 118.115 119.070 -0.389 0.000 2.387 362 H HA -0.137 4.419 4.556 0.000 0.000 0.299 362 H C 2.200 177.318 175.328 -0.350 0.000 1.099 362 H CA 2.192 58.008 56.048 -0.387 0.000 1.315 362 H CB -0.310 29.367 29.762 -0.142 0.000 1.380 362 H HN 0.364 nan 8.280 nan 0.000 0.513 363 T N -0.493 113.963 114.554 -0.163 0.000 2.652 363 T HA -0.270 4.080 4.350 0.000 0.000 0.267 363 T C 2.349 176.881 174.700 -0.280 0.000 1.039 363 T CA 1.427 63.409 62.100 -0.195 0.000 1.153 363 T CB -0.778 68.034 68.868 -0.092 0.000 0.863 363 T HN 0.621 nan 8.240 nan 0.000 0.428 364 C N 0.518 119.598 119.300 -0.368 0.000 2.411 364 C HA -0.095 4.365 4.460 0.000 0.000 0.279 364 C C 2.226 176.775 174.990 -0.735 0.000 1.288 364 C CA 0.458 59.160 59.018 -0.527 0.000 1.764 364 C CB -1.580 25.792 27.740 -0.613 0.000 1.974 364 C HN 0.651 nan 8.230 nan 0.000 0.498 365 Y N -1.371 118.584 120.300 -0.575 0.000 2.497 365 Y HA 0.120 4.670 4.550 0.000 0.000 0.265 365 Y C 2.791 178.480 175.900 -0.352 0.000 1.111 365 Y CA 0.698 58.423 58.100 -0.624 0.000 1.288 365 Y CB -0.289 37.602 38.460 -0.948 0.000 1.082 365 Y HN 0.362 nan 8.280 nan 0.000 0.536 366 C N -0.150 119.049 119.300 -0.168 0.000 2.486 366 C HA -0.076 4.384 4.460 0.000 0.000 0.279 366 C C 2.606 177.554 174.990 -0.069 0.000 1.302 366 C CA 0.892 59.862 59.018 -0.079 0.000 1.720 366 C CB -0.995 26.682 27.740 -0.105 0.000 2.030 366 C HN 0.520 nan 8.230 nan 0.000 0.490 367 L N 0.113 121.253 121.223 -0.139 0.000 2.056 367 L HA -0.116 4.224 4.340 0.000 0.000 0.207 367 L C 2.675 179.512 176.870 -0.054 0.000 1.078 367 L CA 1.353 56.129 54.840 -0.106 0.000 0.749 367 L CB -0.672 41.285 42.059 -0.170 0.000 0.901 367 L HN 0.277 nan 8.230 nan 0.000 0.433 368 S N 0.063 115.695 115.700 -0.113 0.000 2.370 368 S HA -0.167 4.303 4.470 0.000 0.000 0.226 368 S C 1.969 176.724 174.600 0.259 0.000 1.033 368 S CA 1.389 59.591 58.200 0.003 0.000 1.011 368 S CB -0.599 62.392 63.200 -0.348 0.000 0.852 368 S HN 0.630 nan 8.310 nan 0.000 0.457 369 G N 1.646 110.568 108.800 0.203 0.000 2.402 369 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 369 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 369 G C 1.340 176.364 174.900 0.207 0.000 1.162 369 G CA 0.756 45.984 45.100 0.214 0.000 0.777 369 G HN 0.386 nan 8.290 nan 0.000 0.539 370 L N 1.590 122.903 121.223 0.150 0.000 1.956 370 L HA -0.117 4.224 4.340 0.000 0.000 0.216 370 L C 2.856 179.825 176.870 0.164 0.000 1.073 370 L CA 2.758 57.681 54.840 0.140 0.000 0.762 370 L CB -1.331 40.775 42.059 0.079 0.000 0.889 370 L HN 0.255 nan 8.230 nan 0.000 0.433 371 S N -0.581 115.217 115.700 0.163 0.000 2.369 371 S HA -0.233 4.237 4.470 0.000 0.000 0.225 371 S C 2.112 176.896 174.600 0.306 0.000 1.043 371 S CA 1.904 60.238 58.200 0.223 0.000 1.074 371 S CB -0.471 62.885 63.200 0.260 0.000 0.962 371 S HN 0.438 nan 8.310 nan 0.000 0.433 372 I N 2.091 122.864 120.570 0.339 0.000 2.236 372 I HA -0.207 3.963 4.170 0.000 0.000 0.249 372 I C 2.646 179.077 176.117 0.524 0.000 1.102 372 I CA 1.623 63.150 61.300 0.377 0.000 1.365 372 I CB -1.837 36.291 38.000 0.213 0.000 1.051 372 I HN 0.458 nan 8.210 nan 0.000 0.420 373 A N 0.132 123.231 122.820 0.464 0.000 2.206 373 A HA -0.124 4.197 4.320 0.000 0.000 0.211 373 A C 1.919 179.662 177.584 0.265 0.000 1.158 373 A CA 0.909 53.253 52.037 0.512 0.000 0.761 373 A CB -0.403 18.885 19.000 0.480 0.000 0.801 373 A HN 0.713 nan 8.150 nan 0.000 0.473 374 Q N -1.393 118.490 119.800 0.138 0.000 2.149 374 Q HA 0.151 4.491 4.340 0.000 0.000 0.221 374 Q C -0.879 174.998 176.000 -0.205 0.000 0.807 374 Q CA -0.270 55.489 55.803 -0.073 0.000 1.000 374 Q CB 0.289 28.912 28.738 -0.191 0.000 1.157 374 Q HN 0.574 nan 8.270 nan 0.000 0.487 375 H N 0.365 119.590 119.070 0.257 0.000 2.658 375 H HA 0.418 4.974 4.556 0.000 0.000 0.337 375 H C -1.972 173.501 175.328 0.241 0.000 1.009 375 H CA -0.777 55.404 56.048 0.221 0.000 1.231 375 H CB 1.258 31.156 29.762 0.226 0.000 1.508 375 H HN 0.176 nan 8.280 nan 0.000 0.517 376 F N 1.439 121.357 119.950 -0.053 0.000 2.561 376 F HA 0.700 5.228 4.527 0.000 0.000 0.321 376 F C -0.218 175.424 175.800 -0.264 0.000 1.065 376 F CA -0.230 57.441 58.000 -0.549 0.000 0.934 376 F CB 2.153 40.594 39.000 -0.932 0.000 1.215 376 F HN 0.601 nan 8.300 nan 0.000 0.471 377 G N 0.503 108.760 108.800 -0.905 0.000 2.660 377 G HA2 0.445 4.405 3.960 0.000 0.000 0.290 377 G HA3 0.445 4.405 3.960 0.000 0.000 0.290 377 G C -1.257 173.396 174.900 -0.412 0.000 1.432 377 G CA -0.265 44.663 45.100 -0.287 0.000 0.807 377 G HN 1.119 nan 8.290 nan 0.000 0.485 378 S N -0.882 114.795 115.700 -0.039 0.000 2.906 378 S HA 0.492 4.963 4.470 0.000 0.000 0.195 378 S C 0.889 175.502 174.600 0.021 0.000 0.778 378 S CA 1.045 59.260 58.200 0.025 0.000 0.980 378 S CB -0.656 62.649 63.200 0.175 0.000 1.469 378 S HN 2.833 nan 8.310 nan 0.000 0.550 379 G N 2.014 110.835 108.800 0.035 0.000 2.979 379 G HA2 0.025 3.985 3.960 0.000 0.000 0.238 379 G HA3 0.025 3.985 3.960 0.000 0.000 0.238 379 G C 0.990 175.913 174.900 0.039 0.000 1.805 379 G CA 0.464 45.589 45.100 0.040 0.000 1.389 379 G HN 1.500 nan 8.290 nan 0.000 0.517 380 A N 0.456 123.298 122.820 0.038 0.000 2.147 380 A HA 0.580 4.900 4.320 0.000 0.000 0.211 380 A C 1.321 178.929 177.584 0.041 0.000 1.160 380 A CA 1.300 53.357 52.037 0.033 0.000 0.781 380 A CB -0.275 18.740 19.000 0.026 0.000 0.842 380 A HN 0.536 nan 8.150 nan 0.000 0.475 381 M N -0.170 119.468 119.600 0.064 0.000 2.245 381 M HA 0.387 4.867 4.480 0.000 0.000 0.344 381 M C -0.894 175.478 176.300 0.121 0.000 1.170 381 M CA -0.134 55.231 55.300 0.107 0.000 1.135 381 M CB 0.386 33.108 32.600 0.204 0.000 1.574 381 M HN 0.072 nan 8.290 nan 0.000 0.452 382 L N 4.004 125.300 121.223 0.122 0.000 2.847 382 L HA 0.212 4.552 4.340 0.000 0.000 0.243 382 L C -1.175 175.735 176.870 0.066 0.000 0.978 382 L CA 0.017 54.923 54.840 0.111 0.000 1.030 382 L CB 0.350 42.439 42.059 0.050 0.000 1.351 382 L HN 0.712 nan 8.230 nan 0.000 0.512 383 H N 2.499 121.551 119.070 -0.029 0.000 2.505 383 H HA 0.617 5.173 4.556 0.000 0.000 0.338 383 H C -1.381 173.870 175.328 -0.129 0.000 1.057 383 H CA -0.275 55.660 56.048 -0.189 0.000 1.202 383 H CB 1.618 31.080 29.762 -0.501 0.000 1.466 383 H HN 0.407 nan 8.280 nan 0.000 0.499 384 D N 3.722 124.145 120.400 0.040 0.000 2.248 384 D HA 0.270 4.910 4.640 0.000 0.000 0.246 384 D C -0.286 176.067 176.300 0.088 0.000 1.027 384 D CA -0.532 53.519 54.000 0.084 0.000 0.853 384 D CB 2.609 43.456 40.800 0.079 0.000 1.243 384 D HN 0.222 nan 8.370 nan 0.000 0.462 385 V N 2.078 122.019 119.914 0.045 0.000 2.405 385 V HA 0.119 4.239 4.120 0.000 0.000 0.253 385 V C -0.113 175.983 176.094 0.005 0.000 0.963 385 V CA -0.707 61.625 62.300 0.053 0.000 1.003 385 V CB 0.994 32.858 31.823 0.068 0.000 1.251 385 V HN 0.313 nan 8.190 nan 0.000 0.520 386 V N 3.703 123.607 119.914 -0.016 0.000 2.521 386 V HA 0.324 4.444 4.120 0.000 0.000 0.286 386 V C 0.518 176.612 176.094 -0.001 0.000 1.034 386 V CA 0.079 62.367 62.300 -0.020 0.000 1.045 386 V CB 0.916 32.727 31.823 -0.021 0.000 0.974 386 V HN 0.538 nan 8.190 nan 0.000 0.480 387 M N 3.422 123.025 119.600 0.005 0.000 2.367 387 M HA 0.581 5.061 4.480 0.000 0.000 0.339 387 M C 0.936 177.236 176.300 -0.000 0.000 1.177 387 M CA 0.663 55.965 55.300 0.003 0.000 1.068 387 M CB 1.053 33.658 32.600 0.008 0.000 1.602 387 M HN 1.030 nan 8.290 nan 0.000 0.457 388 G N 1.629 110.423 108.800 -0.010 0.000 2.552 388 G HA2 -0.192 3.768 3.960 0.000 0.000 0.265 388 G HA3 -0.192 3.768 3.960 0.000 0.000 0.265 388 G C -0.522 174.375 174.900 -0.005 0.000 1.234 388 G CA -0.516 44.577 45.100 -0.011 0.000 0.944 388 G HN 0.647 nan 8.290 nan 0.000 0.568 389 V N 3.753 123.667 119.914 -0.000 0.000 2.720 389 V HA 0.173 4.294 4.120 0.000 0.000 0.307 389 V C -0.041 176.054 176.094 0.002 0.000 1.071 389 V CA 0.572 62.873 62.300 0.001 0.000 1.199 389 V CB 1.220 33.045 31.823 0.003 0.000 0.900 389 V HN 0.717 nan 8.190 nan 0.000 0.494 390 P HA -0.011 nan 4.420 nan 0.000 0.242 390 P C 0.737 178.043 177.300 0.009 0.000 1.197 390 P CA 0.529 63.631 63.100 0.004 0.000 0.765 390 P CB 0.440 32.140 31.700 0.001 0.000 0.936 391 E N -0.122 120.082 120.200 0.006 0.000 2.481 391 E HA 0.017 4.367 4.350 0.000 0.000 0.195 391 E C 1.195 177.803 176.600 0.014 0.000 1.047 391 E CA 0.378 56.782 56.400 0.006 0.000 0.867 391 E CB -0.716 28.983 29.700 -0.003 0.000 0.858 391 E HN 0.423 nan 8.360 nan 0.000 0.513 392 N N -0.127 118.583 118.700 0.017 0.000 2.461 392 N HA -0.004 4.736 4.740 0.000 0.000 0.188 392 N C -0.189 175.339 175.510 0.031 0.000 1.134 392 N CA -0.233 52.832 53.050 0.025 0.000 0.878 392 N CB 0.798 39.299 38.487 0.023 0.000 0.972 392 N HN -0.035 nan 8.380 nan 0.000 0.456 393 V N 2.400 122.334 119.914 0.033 0.000 2.508 393 V HA 0.233 4.353 4.120 0.000 0.000 0.281 393 V C -0.279 175.872 176.094 0.095 0.000 1.041 393 V CA -0.333 61.996 62.300 0.049 0.000 1.016 393 V CB 0.094 31.956 31.823 0.064 0.000 0.984 393 V HN 0.046 nan 8.190 nan 0.000 0.478 394 L N 5.341 126.646 121.223 0.137 0.000 2.335 394 L HA 0.642 4.982 4.340 0.000 0.000 0.268 394 L C 0.062 177.076 176.870 0.241 0.000 1.016 394 L CA -1.067 53.862 54.840 0.148 0.000 0.805 394 L CB 0.563 42.682 42.059 0.099 0.000 1.311 394 L HN 0.355 nan 8.230 nan 0.000 0.456 395 Q N 0.868 120.744 119.800 0.128 0.000 2.432 395 Q HA 0.255 4.596 4.340 0.000 0.000 0.264 395 Q C -2.299 173.765 176.000 0.106 0.000 1.035 395 Q CA -1.754 54.099 55.803 0.083 0.000 0.908 395 Q CB 0.013 28.775 28.738 0.040 0.000 1.280 395 Q HN 0.284 nan 8.270 nan 0.000 0.455 396 P HA 0.175 nan 4.420 nan 0.000 0.277 396 P C -0.671 176.726 177.300 0.161 0.000 1.240 396 P CA -0.288 62.829 63.100 0.028 0.000 0.798 396 P CB 0.878 32.492 31.700 -0.144 0.000 0.979 397 T N 0.724 115.433 114.554 0.259 0.000 2.876 397 T HA 0.252 4.602 4.350 0.000 0.000 0.289 397 T C -0.978 173.954 174.700 0.387 0.000 1.014 397 T CA -0.419 61.898 62.100 0.361 0.000 0.986 397 T CB 0.241 69.373 68.868 0.440 0.000 1.021 397 T HN 0.344 nan 8.240 nan 0.000 0.458 398 H N 5.112 124.375 119.070 0.322 0.000 2.722 398 H HA 0.282 4.839 4.556 0.000 0.000 0.328 398 H C -1.861 173.692 175.328 0.375 0.000 1.067 398 H CA -1.811 54.431 56.048 0.324 0.000 1.447 398 H CB 1.771 31.747 29.762 0.357 0.000 1.469 398 H HN 0.360 nan 8.280 nan 0.000 0.544 399 P HA -0.142 nan 4.420 nan 0.000 0.220 399 P C 1.301 178.916 177.300 0.525 0.000 1.148 399 P CA 0.743 64.132 63.100 0.481 0.000 0.803 399 P CB 0.554 32.382 31.700 0.214 0.000 0.782 400 V N -2.233 117.924 119.914 0.405 0.000 2.436 400 V HA -0.111 4.009 4.120 0.000 0.000 0.240 400 V C 1.969 178.116 176.094 0.088 0.000 1.040 400 V CA 1.456 63.777 62.300 0.034 0.000 1.052 400 V CB -1.330 30.262 31.823 -0.386 0.000 0.707 400 V HN -0.034 nan 8.190 nan 0.000 0.469 401 Y N -0.019 120.314 120.300 0.056 0.000 2.523 401 Y HA 0.231 4.781 4.550 0.000 0.000 0.279 401 Y C 1.426 177.500 175.900 0.290 0.000 1.139 401 Y CA 0.239 58.449 58.100 0.184 0.000 1.296 401 Y CB -0.259 38.175 38.460 -0.042 0.000 1.045 401 Y HN 0.379 nan 8.280 nan 0.000 0.538 402 N N 0.849 119.844 118.700 0.492 0.000 2.740 402 N HA -0.206 4.535 4.740 0.000 0.000 0.248 402 N C -1.011 174.519 175.510 0.033 0.000 1.062 402 N CA 1.045 54.300 53.050 0.343 0.000 0.704 402 N CB -1.517 37.118 38.487 0.246 0.000 0.968 402 N HN 0.642 nan 8.380 nan 0.000 0.547 403 I N -4.417 116.301 120.570 0.248 0.000 2.913 403 I HA 0.638 4.808 4.170 0.000 0.000 0.302 403 I C 0.961 177.281 176.117 0.338 0.000 1.246 403 I CA -0.933 60.509 61.300 0.236 0.000 1.010 403 I CB 1.581 39.682 38.000 0.168 0.000 1.259 403 I HN -0.003 nan 8.210 nan 0.000 0.434 404 G N 3.734 112.719 108.800 0.307 0.000 2.134 404 G HA2 0.107 4.067 3.960 0.000 0.000 0.246 404 G HA3 0.107 4.067 3.960 0.000 0.000 0.246 404 G C -1.828 173.203 174.900 0.219 0.000 1.024 404 G CA -0.367 44.871 45.100 0.231 0.000 0.895 404 G HN 0.653 nan 8.290 nan 0.000 0.420 405 P HA -0.105 nan 4.420 nan 0.000 0.223 405 P C 1.412 178.787 177.300 0.125 0.000 1.144 405 P CA 1.581 64.775 63.100 0.157 0.000 0.783 405 P CB 0.217 31.950 31.700 0.056 0.000 0.771 406 D N -0.801 119.662 120.400 0.104 0.000 2.149 406 D HA -0.095 4.545 4.640 0.000 0.000 0.206 406 D C 1.387 177.743 176.300 0.093 0.000 0.967 406 D CA 0.805 54.854 54.000 0.083 0.000 0.848 406 D CB -0.481 40.357 40.800 0.064 0.000 0.998 406 D HN 0.037 nan 8.370 nan 0.000 0.474 407 K N 1.310 121.772 120.400 0.104 0.000 2.152 407 K HA -0.099 4.221 4.320 0.000 0.000 0.206 407 K C 2.473 179.136 176.600 0.104 0.000 1.048 407 K CA 1.098 57.449 56.287 0.108 0.000 0.933 407 K CB -0.797 31.767 32.500 0.107 0.000 0.721 407 K HN 0.383 nan 8.250 nan 0.000 0.447 408 V N -1.453 118.507 119.914 0.078 0.000 2.871 408 V HA -0.053 4.067 4.120 0.000 0.000 0.256 408 V C 2.017 178.112 176.094 0.002 0.000 1.082 408 V CA 0.799 63.086 62.300 -0.022 0.000 1.105 408 V CB -0.341 31.463 31.823 -0.031 0.000 0.713 408 V HN 0.018 nan 8.190 nan 0.000 0.473 409 I N 0.171 120.777 120.570 0.060 0.000 2.235 409 I HA -0.141 4.029 4.170 0.000 0.000 0.241 409 I C 2.858 179.010 176.117 0.058 0.000 1.085 409 I CA 1.788 63.122 61.300 0.057 0.000 1.378 409 I CB -0.249 37.790 38.000 0.065 0.000 1.076 409 I HN 0.285 nan 8.210 nan 0.000 0.415 410 Q N 0.172 120.028 119.800 0.093 0.000 2.045 410 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 410 Q C 2.279 178.328 176.000 0.081 0.000 0.991 410 Q CA 2.101 57.989 55.803 0.142 0.000 0.851 410 Q CB -0.433 28.439 28.738 0.223 0.000 0.911 410 Q HN 0.620 nan 8.270 nan 0.000 0.418 411 A N 0.945 123.816 122.820 0.084 0.000 1.912 411 A HA -0.362 3.958 4.320 0.000 0.000 0.217 411 A C 2.279 179.792 177.584 -0.118 0.000 1.309 411 A CA 3.201 55.172 52.037 -0.110 0.000 0.726 411 A CB -1.897 17.115 19.000 0.020 0.000 0.840 411 A HN 0.661 nan 8.150 nan 0.000 0.473 412 T N -1.561 112.982 114.554 -0.019 0.000 2.486 412 T HA -0.314 4.036 4.350 0.000 0.000 0.257 412 T C 1.953 176.665 174.700 0.020 0.000 1.175 412 T CA 3.989 66.102 62.100 0.021 0.000 1.207 412 T CB -2.064 66.806 68.868 0.003 0.000 0.864 412 T HN 1.251 nan 8.240 nan 0.000 0.405 413 T N 0.409 114.970 114.554 0.011 0.000 2.701 413 T HA -0.412 3.938 4.350 0.000 0.000 0.265 413 T C 1.792 176.476 174.700 -0.026 0.000 1.032 413 T CA 2.325 64.428 62.100 0.005 0.000 1.158 413 T CB -1.393 67.486 68.868 0.019 0.000 0.854 413 T HN 0.757 nan 8.240 nan 0.000 0.463 414 H N 0.863 119.827 119.070 -0.176 0.000 2.368 414 H HA -0.008 4.548 4.556 0.000 0.000 0.303 414 H C 2.041 177.220 175.328 -0.249 0.000 1.043 414 H CA 1.827 57.699 56.048 -0.292 0.000 1.238 414 H CB -0.922 28.453 29.762 -0.644 0.000 1.417 414 H HN 0.481 nan 8.280 nan 0.000 0.548 415 F N 0.262 120.225 119.950 0.022 0.000 2.167 415 F HA -0.269 4.259 4.527 0.000 0.000 0.301 415 F C 2.794 178.533 175.800 -0.102 0.000 1.066 415 F CA 0.565 58.553 58.000 -0.020 0.000 1.285 415 F CB -0.218 38.756 39.000 -0.043 0.000 1.032 415 F HN 0.196 nan 8.300 nan 0.000 0.495 416 L N 0.692 121.960 121.223 0.075 0.000 2.042 416 L HA -0.251 4.089 4.340 0.000 0.000 0.210 416 L C 2.648 179.500 176.870 -0.030 0.000 1.076 416 L CA 1.997 56.850 54.840 0.022 0.000 0.749 416 L CB -1.320 40.745 42.059 0.010 0.000 0.893 416 L HN 0.357 nan 8.230 nan 0.000 0.432 417 Q N -0.606 119.133 119.800 -0.101 0.000 2.561 417 Q HA -0.125 4.215 4.340 0.000 0.000 0.217 417 Q C 0.202 176.137 176.000 -0.108 0.000 0.980 417 Q CA 0.903 56.631 55.803 -0.125 0.000 0.927 417 Q CB -0.007 28.610 28.738 -0.202 0.000 0.980 417 Q HN 0.382 nan 8.270 nan 0.000 0.525 418 K N 1.116 121.474 120.400 -0.071 0.000 2.280 418 K HA 0.527 4.847 4.320 0.000 0.000 0.234 418 K C -2.620 173.978 176.600 -0.003 0.000 1.028 418 K CA -2.334 53.938 56.287 -0.025 0.000 0.882 418 K CB 1.318 33.837 32.500 0.031 0.000 1.194 418 K HN -0.024 nan 8.250 nan 0.000 0.458 419 P HA 0.186 nan 4.420 nan 0.000 0.283 419 P C -0.602 176.677 177.300 -0.035 0.000 1.271 419 P CA -0.614 62.474 63.100 -0.019 0.000 0.841 419 P CB 0.753 32.439 31.700 -0.024 0.000 1.122 420 V N 3.615 123.497 119.914 -0.054 0.000 2.370 420 V HA 0.100 4.220 4.120 0.000 0.000 0.257 420 V C -1.568 174.434 176.094 -0.153 0.000 1.064 420 V CA -1.264 60.983 62.300 -0.089 0.000 0.975 420 V CB -0.140 31.640 31.823 -0.072 0.000 1.067 420 V HN 0.546 nan 8.190 nan 0.000 0.485 421 P HA -0.108 nan 4.420 nan 0.000 0.092 421 P C 0.699 177.642 177.300 -0.595 0.000 0.866 421 P CA 0.552 63.453 63.100 -0.332 0.000 0.981 421 P CB -0.406 31.091 31.700 -0.338 0.000 1.597 422 G N 1.908 110.509 108.800 -0.332 0.000 2.394 422 G HA2 0.409 4.369 3.960 0.000 0.000 0.298 422 G HA3 0.409 4.369 3.960 0.000 0.000 0.298 422 G C -0.085 174.739 174.900 -0.127 0.000 1.087 422 G CA -0.604 44.341 45.100 -0.259 0.000 1.035 422 G HN 0.344 nan 8.290 nan 0.000 0.420 423 F N 0.000 119.952 119.950 0.004 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 423 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574