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 3koi_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.439 176.519 -0.133 0.000 1.175 5 W CA 0.000 57.277 57.345 -0.113 0.000 1.226 5 W CB 0.000 29.197 29.460 -0.439 0.000 1.126 6 G N 0.078 108.947 108.800 0.116 0.000 2.664 6 G HA2 0.532 4.468 3.960 -0.040 0.000 0.303 6 G HA3 0.532 4.468 3.960 -0.040 0.000 0.303 6 G C -1.886 172.932 174.900 -0.135 0.000 1.243 6 G CA -0.397 44.583 45.100 -0.200 0.000 0.826 6 G HN 0.485 nan 8.290 nan 0.000 0.498 7 Y N 0.474 120.732 120.300 -0.070 0.000 2.527 7 Y HA 0.385 4.903 4.550 -0.053 0.000 0.247 7 Y C 1.946 177.787 175.900 -0.098 0.000 1.138 7 Y CA -0.067 58.010 58.100 -0.037 0.000 1.228 7 Y CB 0.816 39.238 38.460 -0.063 0.000 1.252 7 Y HN 0.682 nan 8.280 nan 0.000 0.531 8 G N 0.527 109.328 108.800 0.001 0.000 2.590 8 G HA2 -0.053 3.883 3.960 -0.040 0.000 0.276 8 G HA3 -0.053 3.883 3.960 -0.040 0.000 0.276 8 G C 0.963 175.821 174.900 -0.071 0.000 1.337 8 G CA -0.172 44.917 45.100 -0.019 0.000 1.030 8 G HN 0.233 nan 8.290 nan 0.000 0.534 9 K N -1.508 118.778 120.400 -0.189 0.000 2.167 9 K HA -0.020 4.277 4.320 -0.040 0.000 0.203 9 K C 1.952 178.332 176.600 -0.366 0.000 1.052 9 K CA 1.062 57.146 56.287 -0.339 0.000 0.956 9 K CB -0.013 32.151 32.500 -0.560 0.000 0.735 9 K HN 0.650 nan 8.250 nan 0.000 0.451 10 H N -0.993 118.070 119.070 -0.012 0.000 2.551 10 H HA 0.110 4.641 4.556 -0.043 0.000 0.271 10 H C 0.070 175.131 175.328 -0.447 0.000 0.984 10 H CA 0.473 56.423 56.048 -0.162 0.000 1.164 10 H CB 0.356 30.048 29.762 -0.118 0.000 1.437 10 H HN 0.297 nan 8.280 nan 0.000 0.550 11 N N -0.475 118.158 118.700 -0.113 0.000 2.286 11 N HA 0.087 4.803 4.740 -0.040 0.000 0.245 11 N C 0.460 176.083 175.510 0.188 0.000 1.363 11 N CA 0.132 53.156 53.050 -0.043 0.000 0.822 11 N CB -0.207 38.281 38.487 0.002 0.000 1.345 11 N HN 0.167 nan 8.380 nan 0.000 0.494 12 G N 1.216 110.091 108.800 0.125 0.000 2.611 12 G HA2 0.303 4.239 3.960 -0.040 0.000 0.273 12 G HA3 0.303 4.239 3.960 -0.040 0.000 0.273 12 G C -1.451 173.099 174.900 -0.583 0.000 1.305 12 G CA -1.099 43.948 45.100 -0.088 0.000 1.010 12 G HN -0.065 nan 8.290 nan 0.000 0.509 13 P HA -0.125 nan 4.420 nan 0.000 0.217 13 P C 1.270 178.023 177.300 -0.912 0.000 1.148 13 P CA 1.232 63.258 63.100 -1.790 0.000 0.834 13 P CB 0.207 31.275 31.700 -1.054 0.000 0.783 14 E N -2.216 117.686 120.200 -0.496 0.000 2.445 14 E HA -0.043 4.283 4.350 -0.040 0.000 0.189 14 E C 1.020 177.490 176.600 -0.216 0.000 1.069 14 E CA 0.440 56.667 56.400 -0.288 0.000 0.871 14 E CB -0.422 29.119 29.700 -0.264 0.000 0.991 14 E HN 0.560 nan 8.360 nan 0.000 0.481 15 H N -1.399 117.598 119.070 -0.121 0.000 2.729 15 H HA 0.034 4.567 4.556 -0.039 0.000 0.263 15 H C 1.156 176.528 175.328 0.073 0.000 0.961 15 H CA -0.039 55.998 56.048 -0.018 0.000 1.217 15 H CB 0.252 30.040 29.762 0.043 0.000 1.447 15 H HN 0.228 nan 8.280 nan 0.000 0.496 16 W N 2.028 123.375 121.300 0.078 0.000 2.364 16 W HA -0.144 4.493 4.660 -0.038 0.000 0.281 16 W C 2.344 178.913 176.519 0.083 0.000 1.219 16 W CA 1.437 58.826 57.345 0.074 0.000 1.220 16 W CB -1.178 28.267 29.460 -0.025 0.000 1.127 16 W HN 0.570 nan 8.180 nan 0.000 0.556 17 H N -1.079 118.166 119.070 0.292 0.000 2.521 17 H HA 0.035 4.567 4.556 -0.039 0.000 0.286 17 H C 1.765 177.176 175.328 0.137 0.000 1.034 17 H CA 1.606 57.767 56.048 0.189 0.000 1.278 17 H CB -0.582 29.239 29.762 0.098 0.000 1.386 17 H HN 0.015 nan 8.280 nan 0.000 0.567 18 K N 0.065 120.172 120.400 -0.489 0.000 2.057 18 K HA -0.093 4.203 4.320 -0.040 0.000 0.206 18 K C 1.067 177.588 176.600 -0.132 0.000 1.050 18 K CA 1.407 57.531 56.287 -0.272 0.000 0.935 18 K CB 0.154 32.505 32.500 -0.248 0.000 0.715 18 K HN 0.332 nan 8.250 nan 0.000 0.439 19 D N -0.857 119.467 120.400 -0.128 0.000 2.327 19 D HA 0.039 4.655 4.640 -0.040 0.000 0.205 19 D C -0.425 175.405 176.300 -0.784 0.000 0.989 19 D CA 0.686 54.443 54.000 -0.406 0.000 0.873 19 D CB 0.421 40.976 40.800 -0.409 0.000 0.955 19 D HN 0.004 nan 8.370 nan 0.000 0.515 20 F N -0.291 119.649 119.950 -0.017 0.000 2.824 20 F HA 0.290 4.792 4.527 -0.041 0.000 0.375 20 F C -1.869 173.959 175.800 0.047 0.000 1.190 20 F CA -1.861 56.128 58.000 -0.017 0.000 1.180 20 F CB 2.100 41.049 39.000 -0.084 0.000 1.477 20 F HN -0.244 nan 8.300 nan 0.000 0.542 21 P HA -0.156 nan 4.420 nan 0.000 0.220 21 P C 1.906 179.286 177.300 0.132 0.000 1.148 21 P CA 0.947 64.128 63.100 0.136 0.000 0.803 21 P CB 0.418 32.160 31.700 0.069 0.000 0.782 22 I N -0.338 120.311 120.570 0.131 0.000 2.916 22 I HA -0.112 4.034 4.170 -0.040 0.000 0.267 22 I C 1.899 178.081 176.117 0.109 0.000 1.263 22 I CA 0.306 61.666 61.300 0.101 0.000 1.471 22 I CB -1.002 37.048 38.000 0.084 0.000 1.089 22 I HN -0.156 nan 8.210 nan 0.000 0.468 23 A N -0.059 122.854 122.820 0.154 0.000 2.032 23 A HA -0.240 4.056 4.320 -0.040 0.000 0.221 23 A C 2.075 179.720 177.584 0.102 0.000 1.165 23 A CA 1.656 53.786 52.037 0.156 0.000 0.645 23 A CB -0.502 18.646 19.000 0.247 0.000 0.807 23 A HN 0.481 nan 8.150 nan 0.000 0.453 24 K N -0.044 120.403 120.400 0.079 0.000 2.493 24 K HA 0.267 4.563 4.320 -0.040 0.000 0.207 24 K C 0.942 177.562 176.600 0.033 0.000 1.033 24 K CA 0.109 56.414 56.287 0.031 0.000 1.161 24 K CB 0.423 32.917 32.500 -0.010 0.000 0.873 24 K HN 0.416 nan 8.250 nan 0.000 0.491 25 G N 0.818 109.649 108.800 0.051 0.000 2.712 25 G HA2 -0.083 3.853 3.960 -0.040 0.000 0.258 25 G HA3 -0.083 3.853 3.960 -0.040 0.000 0.258 25 G C 0.532 175.460 174.900 0.047 0.000 1.241 25 G CA -0.320 44.810 45.100 0.050 0.000 0.923 25 G HN 0.138 nan 8.290 nan 0.000 0.548 26 E N -0.566 119.663 120.200 0.050 0.000 2.385 26 E HA -0.023 4.303 4.350 -0.040 0.000 0.194 26 E C 1.545 178.189 176.600 0.073 0.000 1.013 26 E CA 0.422 56.852 56.400 0.051 0.000 0.866 26 E CB 0.243 29.970 29.700 0.045 0.000 0.832 26 E HN 0.667 nan 8.360 nan 0.000 0.500 27 R N 0.608 121.164 120.500 0.093 0.000 2.782 27 R HA 0.266 4.582 4.340 -0.040 0.000 0.293 27 R C -0.186 176.214 176.300 0.168 0.000 1.333 27 R CA -0.413 55.771 56.100 0.140 0.000 1.479 27 R CB 0.384 30.770 30.300 0.144 0.000 1.306 27 R HN -0.245 nan 8.270 nan 0.000 0.654 28 Q N 0.837 120.720 119.800 0.138 0.000 2.260 28 Q HA 0.414 4.730 4.340 -0.040 0.000 0.242 28 Q C -0.490 175.603 176.000 0.156 0.000 0.932 28 Q CA -0.228 55.656 55.803 0.135 0.000 0.891 28 Q CB 2.192 30.982 28.738 0.087 0.000 1.222 28 Q HN 0.396 nan 8.270 nan 0.000 0.453 29 S N 1.805 117.594 115.700 0.149 0.000 2.638 29 S HA 0.658 5.105 4.470 -0.040 0.000 0.302 29 S C -2.328 172.250 174.600 -0.037 0.000 1.096 29 S CA -1.129 57.103 58.200 0.053 0.000 0.953 29 S CB 1.984 65.255 63.200 0.119 0.000 1.107 29 S HN 0.446 nan 8.310 nan 0.000 0.503 30 P HA 0.441 nan 4.420 nan 0.000 0.289 30 P C -0.852 176.264 177.300 -0.308 0.000 1.299 30 P CA -0.362 62.409 63.100 -0.547 0.000 0.766 30 P CB 0.426 31.644 31.700 -0.805 0.000 1.226 31 V N -4.262 115.448 119.914 -0.340 0.000 3.160 31 V HA 0.566 4.662 4.120 -0.040 0.000 0.310 31 V C -0.940 175.067 176.094 -0.145 0.000 1.181 31 V CA -1.087 61.074 62.300 -0.232 0.000 1.047 31 V CB 1.497 33.102 31.823 -0.363 0.000 1.068 31 V HN 0.461 nan 8.190 nan 0.000 0.441 32 D N 0.779 121.100 120.400 -0.131 0.000 2.256 32 D HA 0.465 5.081 4.640 -0.040 0.000 0.250 32 D C -0.445 175.756 176.300 -0.166 0.000 1.093 32 D CA -0.192 53.743 54.000 -0.108 0.000 0.882 32 D CB 1.069 41.813 40.800 -0.094 0.000 1.185 32 D HN 0.670 nan 8.370 nan 0.000 0.437 33 I N 3.202 123.652 120.570 -0.199 0.000 2.306 33 I HA 0.149 4.295 4.170 -0.040 0.000 0.288 33 I C -0.283 175.633 176.117 -0.335 0.000 1.036 33 I CA -0.567 60.524 61.300 -0.350 0.000 1.221 33 I CB 1.109 38.752 38.000 -0.595 0.000 1.385 33 I HN 0.415 nan 8.210 nan 0.000 0.472 34 D N 4.139 124.398 120.400 -0.235 0.000 2.339 34 D HA 0.065 4.681 4.640 -0.040 0.000 0.241 34 D C 1.503 177.708 176.300 -0.157 0.000 1.183 34 D CA -0.103 53.812 54.000 -0.142 0.000 0.859 34 D CB 1.106 41.870 40.800 -0.060 0.000 1.067 34 D HN 0.631 nan 8.370 nan 0.000 0.484 35 T N 0.762 115.199 114.554 -0.195 0.000 2.915 35 T HA -0.176 4.150 4.350 -0.040 0.000 0.269 35 T C 1.322 175.904 174.700 -0.197 0.000 1.071 35 T CA 0.910 62.893 62.100 -0.195 0.000 1.132 35 T CB -0.203 68.564 68.868 -0.168 0.000 0.878 35 T HN 0.510 nan 8.240 nan 0.000 0.479 36 H N 0.484 119.575 119.070 0.035 0.000 2.547 36 H HA 0.206 4.738 4.556 -0.040 0.000 0.266 36 H C 1.341 176.682 175.328 0.022 0.000 0.988 36 H CA 0.982 57.052 56.048 0.037 0.000 1.147 36 H CB 0.128 29.904 29.762 0.024 0.000 1.365 36 H HN 0.460 nan 8.280 nan 0.000 0.589 37 T N -0.206 114.396 114.554 0.080 0.000 2.990 37 T HA 0.231 4.557 4.350 -0.040 0.000 0.249 37 T C 1.185 175.901 174.700 0.027 0.000 1.039 37 T CA 0.060 62.186 62.100 0.044 0.000 1.036 37 T CB 0.344 69.222 68.868 0.016 0.000 0.994 37 T HN 0.304 nan 8.240 nan 0.000 0.489 38 A N 2.442 125.276 122.820 0.024 0.000 2.454 38 A HA 0.511 4.807 4.320 -0.040 0.000 0.260 38 A C 0.219 177.835 177.584 0.053 0.000 1.106 38 A CA -0.298 51.775 52.037 0.060 0.000 0.780 38 A CB 0.076 19.169 19.000 0.155 0.000 1.044 38 A HN 0.272 nan 8.150 nan 0.000 0.498 39 K N 2.848 123.270 120.400 0.037 0.000 2.201 39 K HA 0.339 4.635 4.320 -0.040 0.000 0.278 39 K C -0.702 175.891 176.600 -0.010 0.000 1.027 39 K CA -0.398 55.901 56.287 0.021 0.000 0.909 39 K CB 0.406 32.913 32.500 0.012 0.000 1.062 39 K HN 0.580 nan 8.250 nan 0.000 0.465 40 Y N 3.049 123.274 120.300 -0.124 0.000 2.544 40 Y HA 0.172 4.698 4.550 -0.040 0.000 0.330 40 Y C -0.663 175.170 175.900 -0.112 0.000 1.136 40 Y CA 0.235 58.227 58.100 -0.180 0.000 1.417 40 Y CB 0.618 38.966 38.460 -0.187 0.000 1.229 40 Y HN 0.739 nan 8.280 nan 0.000 0.532 41 D N 8.582 128.459 120.400 -0.872 0.000 2.425 41 D HA 0.293 4.909 4.640 -0.040 0.000 0.240 41 D C -2.187 173.525 176.300 -0.980 0.000 1.080 41 D CA -2.393 51.180 54.000 -0.713 0.000 0.836 41 D CB 2.035 42.634 40.800 -0.334 0.000 1.125 41 D HN 0.392 nan 8.370 nan 0.000 0.525 42 P HA 0.014 nan 4.420 nan 0.000 0.245 42 P C 0.870 178.069 177.300 -0.167 0.000 1.199 42 P CA 0.185 63.040 63.100 -0.409 0.000 0.807 42 P CB 0.311 31.938 31.700 -0.121 0.000 1.002 43 S N -0.570 115.037 115.700 -0.156 0.000 2.607 43 S HA 0.046 4.492 4.470 -0.040 0.000 0.224 43 S C 0.891 175.454 174.600 -0.062 0.000 0.969 43 S CA -0.132 58.021 58.200 -0.079 0.000 0.927 43 S CB -1.292 61.871 63.200 -0.061 0.000 0.772 43 S HN 0.029 nan 8.310 nan 0.000 0.533 44 L N 2.077 123.245 121.223 -0.092 0.000 2.410 44 L HA 0.312 4.628 4.340 -0.040 0.000 0.273 44 L C 0.252 177.132 176.870 0.016 0.000 1.152 44 L CA -0.411 54.417 54.840 -0.021 0.000 0.855 44 L CB 0.533 42.581 42.059 -0.018 0.000 1.129 44 L HN 0.031 nan 8.230 nan 0.000 0.463 45 K N 4.101 124.524 120.400 0.040 0.000 2.107 45 K HA 0.372 4.668 4.320 -0.040 0.000 0.251 45 K C -2.310 174.334 176.600 0.074 0.000 1.012 45 K CA -1.311 54.998 56.287 0.036 0.000 0.920 45 K CB 0.111 32.618 32.500 0.010 0.000 1.033 45 K HN 0.244 nan 8.250 nan 0.000 0.478 46 P HA 0.033 nan 4.420 nan 0.000 0.274 46 P C -0.431 176.879 177.300 0.016 0.000 1.231 46 P CA -0.455 62.688 63.100 0.073 0.000 0.790 46 P CB 0.496 32.215 31.700 0.033 0.000 0.951 47 L N 1.512 122.732 121.223 -0.005 0.000 2.456 47 L HA 0.134 4.450 4.340 -0.040 0.000 0.272 47 L C 0.483 177.265 176.870 -0.147 0.000 1.189 47 L CA 0.708 55.452 54.840 -0.160 0.000 0.846 47 L CB 0.551 42.459 42.059 -0.252 0.000 1.111 47 L HN 0.429 nan 8.230 nan 0.000 0.475 48 S N 3.689 119.279 115.700 -0.184 0.000 2.733 48 S HA 0.436 4.882 4.470 -0.040 0.000 0.307 48 S C -0.841 173.618 174.600 -0.234 0.000 1.127 48 S CA -0.648 57.451 58.200 -0.168 0.000 1.097 48 S CB 1.018 64.146 63.200 -0.120 0.000 1.003 48 S HN 0.318 nan 8.310 nan 0.000 0.477 49 V N 5.186 124.927 119.914 -0.289 0.000 2.257 49 V HA 0.379 4.475 4.120 -0.040 0.000 0.269 49 V C 0.051 175.880 176.094 -0.441 0.000 1.040 49 V CA -0.567 61.447 62.300 -0.478 0.000 0.813 49 V CB 0.888 32.328 31.823 -0.638 0.000 1.065 49 V HN 0.874 nan 8.190 nan 0.000 0.457 50 S N 4.781 120.330 115.700 -0.253 0.000 2.835 50 S HA 0.380 4.826 4.470 -0.040 0.000 0.286 50 S C 0.145 174.830 174.600 0.143 0.000 1.194 50 S CA -0.327 57.833 58.200 -0.067 0.000 1.031 50 S CB -0.075 63.106 63.200 -0.031 0.000 1.216 50 S HN 0.639 nan 8.310 nan 0.000 0.502 51 Y N 1.203 121.474 120.300 -0.049 0.000 2.481 51 Y HA 0.117 4.645 4.550 -0.038 0.000 0.247 51 Y C 1.336 177.215 175.900 -0.034 0.000 1.151 51 Y CA -1.338 56.730 58.100 -0.053 0.000 1.238 51 Y CB -0.530 37.893 38.460 -0.061 0.000 1.179 51 Y HN 0.590 nan 8.280 nan 0.000 0.524 52 D N -1.267 119.204 120.400 0.117 0.000 2.312 52 D HA -0.123 4.493 4.640 -0.040 0.000 0.211 52 D C 1.250 177.582 176.300 0.053 0.000 0.964 52 D CA 0.898 54.937 54.000 0.065 0.000 0.877 52 D CB 0.026 40.847 40.800 0.034 0.000 0.924 52 D HN 0.075 nan 8.370 nan 0.000 0.515 53 Q N 0.189 120.022 119.800 0.056 0.000 2.198 53 Q HA 0.311 4.627 4.340 -0.040 0.000 0.209 53 Q C 0.138 176.173 176.000 0.058 0.000 0.848 53 Q CA -0.153 55.679 55.803 0.048 0.000 0.974 53 Q CB 0.875 29.636 28.738 0.038 0.000 1.115 53 Q HN 0.380 nan 8.270 nan 0.000 0.494 54 A N 1.365 124.216 122.820 0.052 0.000 2.598 54 A HA 0.073 4.369 4.320 -0.040 0.000 0.239 54 A C 0.135 177.839 177.584 0.200 0.000 1.032 54 A CA 0.780 52.856 52.037 0.065 0.000 0.760 54 A CB 0.095 19.076 19.000 -0.032 0.000 0.946 54 A HN 0.095 nan 8.150 nan 0.000 0.512 55 T N 2.825 117.564 114.554 0.308 0.000 2.977 55 T HA 0.422 4.748 4.350 -0.040 0.000 0.346 55 T C 0.308 175.182 174.700 0.289 0.000 1.140 55 T CA 0.148 62.402 62.100 0.257 0.000 1.040 55 T CB 0.287 69.246 68.868 0.151 0.000 1.046 55 T HN 1.008 nan 8.240 nan 0.000 0.494 56 S N 2.931 118.679 115.700 0.079 0.000 2.580 56 S HA 0.390 4.836 4.470 -0.040 0.000 0.274 56 S C 0.660 175.141 174.600 -0.199 0.000 1.329 56 S CA -0.583 57.335 58.200 -0.470 0.000 1.036 56 S CB 0.550 63.455 63.200 -0.492 0.000 0.919 56 S HN 0.412 nan 8.310 nan 0.000 0.515 57 L N 0.186 121.294 121.223 -0.191 0.000 3.017 57 L HA 0.587 4.903 4.340 -0.040 0.000 0.265 57 L C 0.623 177.475 176.870 -0.030 0.000 1.128 57 L CA 0.073 54.873 54.840 -0.067 0.000 0.984 57 L CB -0.855 41.184 42.059 -0.033 0.000 1.464 57 L HN 0.783 nan 8.230 nan 0.000 0.556 58 R N 0.023 120.491 120.500 -0.053 0.000 2.710 58 R HA 0.711 5.027 4.340 -0.040 0.000 0.270 58 R C -2.033 174.201 176.300 -0.110 0.000 1.021 58 R CA -0.668 55.413 56.100 -0.031 0.000 0.889 58 R CB 2.659 32.927 30.300 -0.054 0.000 1.243 58 R HN 0.078 nan 8.270 nan 0.000 0.464 59 I N 3.404 123.874 120.570 -0.168 0.000 2.569 59 I HA 0.522 4.668 4.170 -0.040 0.000 0.296 59 I C -1.760 174.248 176.117 -0.182 0.000 1.028 59 I CA -1.077 60.041 61.300 -0.303 0.000 1.082 59 I CB 1.786 39.404 38.000 -0.637 0.000 1.264 59 I HN 0.608 nan 8.210 nan 0.000 0.429 60 L N 7.470 128.617 121.223 -0.127 0.000 2.431 60 L HA 0.532 4.848 4.340 -0.040 0.000 0.266 60 L C -1.362 175.483 176.870 -0.041 0.000 0.978 60 L CA -0.365 54.424 54.840 -0.085 0.000 0.822 60 L CB 1.806 43.818 42.059 -0.079 0.000 1.310 60 L HN 0.624 nan 8.230 nan 0.000 0.409 61 N N 2.593 121.266 118.700 -0.045 0.000 2.406 61 N HA 0.174 4.890 4.740 -0.040 0.000 0.251 61 N C -0.191 175.270 175.510 -0.081 0.000 1.069 61 N CA -0.121 52.916 53.050 -0.023 0.000 0.947 61 N CB 0.727 39.203 38.487 -0.018 0.000 1.111 61 N HN 0.816 nan 8.380 nan 0.000 0.497 62 N N 2.953 121.555 118.700 -0.164 0.000 2.205 62 N HA 0.179 4.895 4.740 -0.040 0.000 0.201 62 N C 0.991 176.294 175.510 -0.345 0.000 1.128 62 N CA 0.353 53.240 53.050 -0.272 0.000 0.867 62 N CB 0.268 38.522 38.487 -0.389 0.000 0.996 62 N HN 0.620 nan 8.380 nan 0.000 0.503 63 G N 0.416 109.088 108.800 -0.213 0.000 2.195 63 G HA2 -0.279 3.657 3.960 -0.040 0.000 0.224 63 G HA3 -0.279 3.657 3.960 -0.040 0.000 0.224 63 G C 0.552 175.494 174.900 0.069 0.000 0.990 63 G CA 0.395 45.453 45.100 -0.071 0.000 0.639 63 G HN 0.719 nan 8.290 nan 0.000 0.514 64 H N -1.506 117.649 119.070 0.143 0.000 3.771 64 H HA 0.709 5.268 4.556 0.005 0.000 0.260 64 H C 0.685 176.132 175.328 0.199 0.000 1.158 64 H CA 0.755 56.959 56.048 0.259 0.000 1.170 64 H CB 0.431 30.284 29.762 0.153 0.000 1.539 64 H HN 1.467 nan 8.280 nan 0.000 0.634 65 A N 1.279 124.161 122.820 0.102 0.000 2.457 65 A HA 0.460 4.756 4.320 -0.040 0.000 0.305 65 A C -2.031 175.614 177.584 0.102 0.000 1.110 65 A CA -0.628 51.478 52.037 0.116 0.000 0.616 65 A CB 0.251 19.262 19.000 0.017 0.000 1.371 65 A HN 0.250 nan 8.150 nan 0.000 0.525 66 F N 0.262 120.272 119.950 0.099 0.000 2.482 66 F HA 0.841 5.332 4.527 -0.060 0.000 0.331 66 F C -0.590 175.187 175.800 -0.038 0.000 1.115 66 F CA -1.102 56.873 58.000 -0.042 0.000 0.955 66 F CB 1.308 40.233 39.000 -0.126 0.000 1.136 66 F HN 0.289 nan 8.300 nan 0.000 0.452 67 N N 2.435 121.129 118.700 -0.010 0.000 2.400 67 N HA 0.455 5.171 4.740 -0.040 0.000 0.288 67 N C -1.254 174.129 175.510 -0.212 0.000 1.024 67 N CA -0.669 52.316 53.050 -0.108 0.000 0.894 67 N CB 2.345 40.785 38.487 -0.079 0.000 1.173 67 N HN 0.548 nan 8.380 nan 0.000 0.487 68 V N 2.374 122.009 119.914 -0.465 0.000 2.348 68 V HA 0.217 4.313 4.120 -0.040 0.000 0.270 68 V C 0.329 176.152 176.094 -0.451 0.000 1.037 68 V CA -0.575 61.356 62.300 -0.614 0.000 0.872 68 V CB 0.411 31.584 31.823 -1.084 0.000 1.002 68 V HN 0.532 nan 8.190 nan 0.000 0.464 69 E N 4.117 124.129 120.200 -0.313 0.000 2.266 69 E HA 0.590 4.917 4.350 -0.040 0.000 0.277 69 E C -1.210 175.233 176.600 -0.262 0.000 1.018 69 E CA -0.262 56.038 56.400 -0.167 0.000 0.840 69 E CB 1.498 31.134 29.700 -0.107 0.000 1.082 69 E HN 0.504 nan 8.360 nan 0.000 0.395 70 F N 0.451 120.396 119.950 -0.009 0.000 2.579 70 F HA 0.158 4.662 4.527 -0.038 0.000 0.324 70 F C 0.204 176.026 175.800 0.036 0.000 1.058 70 F CA -1.092 56.922 58.000 0.024 0.000 0.944 70 F CB 1.350 40.359 39.000 0.016 0.000 1.245 70 F HN 0.311 nan 8.300 nan 0.000 0.477 71 D N 1.573 122.118 120.400 0.242 0.000 2.348 71 D HA 0.044 4.660 4.640 -0.040 0.000 0.259 71 D C 0.071 176.481 176.300 0.185 0.000 1.296 71 D CA -0.038 54.063 54.000 0.168 0.000 0.931 71 D CB 0.186 41.062 40.800 0.127 0.000 1.067 71 D HN 0.493 nan 8.370 nan 0.000 0.503 72 D N 1.209 121.735 120.400 0.209 0.000 2.491 72 D HA -0.060 4.556 4.640 -0.040 0.000 0.228 72 D C 0.593 177.058 176.300 0.274 0.000 1.183 72 D CA -0.193 53.959 54.000 0.254 0.000 0.827 72 D CB -0.392 40.675 40.800 0.445 0.000 0.989 72 D HN 0.192 nan 8.370 nan 0.000 0.494 73 S N -1.591 114.222 115.700 0.187 0.000 2.631 73 S HA 0.133 4.579 4.470 -0.040 0.000 0.217 73 S C 0.632 175.309 174.600 0.129 0.000 0.958 73 S CA -0.277 58.025 58.200 0.171 0.000 0.920 73 S CB 0.122 63.394 63.200 0.120 0.000 0.776 73 S HN 0.284 nan 8.310 nan 0.000 0.517 74 Q N -0.496 119.365 119.800 0.100 0.000 2.648 74 Q HA 0.300 4.616 4.340 -0.040 0.000 0.300 74 Q C -1.699 174.310 176.000 0.015 0.000 0.954 74 Q CA -0.737 55.099 55.803 0.055 0.000 0.757 74 Q CB 1.354 30.121 28.738 0.048 0.000 1.482 74 Q HN 0.020 nan 8.270 nan 0.000 0.437 75 D N 0.984 121.380 120.400 -0.006 0.000 3.038 75 D HA 0.108 4.724 4.640 -0.040 0.000 0.243 75 D C 0.225 176.516 176.300 -0.016 0.000 1.245 75 D CA 0.356 54.334 54.000 -0.037 0.000 0.871 75 D CB 0.363 41.138 40.800 -0.043 0.000 1.089 75 D HN 0.292 nan 8.370 nan 0.000 0.464 76 K N 0.291 120.692 120.400 0.001 0.000 1.978 76 K HA 0.044 4.340 4.320 -0.040 0.000 0.221 76 K C 0.928 177.541 176.600 0.021 0.000 1.036 76 K CA 0.686 56.984 56.287 0.018 0.000 0.996 76 K CB -0.018 32.504 32.500 0.036 0.000 0.755 76 K HN 0.054 nan 8.250 nan 0.000 0.445 77 A N 1.963 124.784 122.820 0.001 0.000 2.310 77 A HA 0.383 4.679 4.320 -0.040 0.000 0.300 77 A C -0.360 177.289 177.584 0.108 0.000 1.269 77 A CA -0.500 51.565 52.037 0.047 0.000 0.909 77 A CB -0.258 18.621 19.000 -0.201 0.000 1.144 77 A HN 0.222 nan 8.150 nan 0.000 0.540 78 V N 1.213 121.216 119.914 0.148 0.000 2.789 78 V HA 0.779 4.875 4.120 -0.040 0.000 0.311 78 V C -0.743 175.369 176.094 0.031 0.000 1.073 78 V CA -1.100 61.256 62.300 0.094 0.000 0.921 78 V CB 1.506 33.328 31.823 -0.002 0.000 1.009 78 V HN 0.741 nan 8.190 nan 0.000 0.426 79 L N 4.270 125.463 121.223 -0.050 0.000 2.307 79 L HA 0.822 5.138 4.340 -0.040 0.000 0.282 79 L C -0.061 176.714 176.870 -0.159 0.000 1.051 79 L CA 0.262 54.953 54.840 -0.249 0.000 0.804 79 L CB 1.031 42.713 42.059 -0.629 0.000 1.197 79 L HN 1.030 nan 8.230 nan 0.000 0.431 80 K N 2.786 123.085 120.400 -0.169 0.000 2.466 80 K HA 0.927 5.224 4.320 -0.040 0.000 0.277 80 K C -0.024 176.491 176.600 -0.143 0.000 1.039 80 K CA -0.704 55.518 56.287 -0.109 0.000 0.904 80 K CB 0.764 33.234 32.500 -0.051 0.000 1.506 80 K HN 0.821 nan 8.250 nan 0.000 0.441 81 G N -0.284 108.457 108.800 -0.098 0.000 2.525 81 G HA2 0.087 4.023 3.960 -0.040 0.000 0.248 81 G HA3 0.087 4.023 3.960 -0.040 0.000 0.248 81 G C 0.632 175.459 174.900 -0.122 0.000 1.238 81 G CA 0.293 45.340 45.100 -0.089 0.000 0.926 81 G HN 1.596 nan 8.290 nan 0.000 0.574 82 G N -0.153 108.589 108.800 -0.096 0.000 2.672 82 G HA2 -0.111 3.825 3.960 -0.040 0.000 0.324 82 G HA3 -0.111 3.825 3.960 -0.040 0.000 0.324 82 G C -0.280 174.618 174.900 -0.003 0.000 1.286 82 G CA 2.106 47.169 45.100 -0.061 0.000 1.004 82 G HN 1.557 nan 8.290 nan 0.000 0.548 83 P HA 0.274 nan 4.420 nan 0.000 0.255 83 P C 0.585 177.858 177.300 -0.046 0.000 1.248 83 P CA 0.234 63.334 63.100 -0.000 0.000 0.807 83 P CB 0.025 31.745 31.700 0.033 0.000 1.150 84 L N 0.353 121.516 121.223 -0.101 0.000 2.350 84 L HA 0.348 4.665 4.340 -0.040 0.000 0.275 84 L C 0.349 177.223 176.870 0.007 0.000 1.099 84 L CA -0.433 54.349 54.840 -0.097 0.000 0.808 84 L CB 0.436 42.342 42.059 -0.256 0.000 1.149 84 L HN -0.243 nan 8.230 nan 0.000 0.442 85 D N 1.365 121.818 120.400 0.088 0.000 2.181 85 D HA 0.581 5.197 4.640 -0.040 0.000 0.248 85 D C 0.473 176.846 176.300 0.122 0.000 1.020 85 D CA 0.580 54.628 54.000 0.080 0.000 0.891 85 D CB 1.874 42.709 40.800 0.058 0.000 1.187 85 D HN 0.743 nan 8.370 nan 0.000 0.443 86 G N 1.408 110.234 108.800 0.043 0.000 2.645 86 G HA2 -0.165 3.771 3.960 -0.040 0.000 0.246 86 G HA3 -0.165 3.771 3.960 -0.040 0.000 0.246 86 G C -0.539 174.386 174.900 0.042 0.000 1.322 86 G CA -0.277 44.821 45.100 -0.003 0.000 0.898 86 G HN 0.568 nan 8.290 nan 0.000 0.573 87 T N 0.386 114.900 114.554 -0.065 0.000 2.841 87 T HA 0.606 4.932 4.350 -0.040 0.000 0.283 87 T C -1.248 173.344 174.700 -0.180 0.000 1.000 87 T CA -0.168 61.907 62.100 -0.042 0.000 0.977 87 T CB 1.566 70.379 68.868 -0.091 0.000 0.979 87 T HN 0.533 nan 8.240 nan 0.000 0.446 88 Y N 1.754 121.955 120.300 -0.166 0.000 2.328 88 Y HA 0.454 4.979 4.550 -0.041 0.000 0.336 88 Y C 0.806 176.598 175.900 -0.179 0.000 0.960 88 Y CA -1.039 56.957 58.100 -0.174 0.000 1.134 88 Y CB 1.178 39.560 38.460 -0.129 0.000 1.166 88 Y HN 0.308 nan 8.280 nan 0.000 0.464 89 R N 2.927 123.226 120.500 -0.336 0.000 2.297 89 R HA 0.323 4.639 4.340 -0.040 0.000 0.308 89 R C -0.813 175.364 176.300 -0.205 0.000 1.029 89 R CA -1.093 54.785 56.100 -0.370 0.000 0.929 89 R CB 1.221 31.035 30.300 -0.810 0.000 1.046 89 R HN 0.568 nan 8.270 nan 0.000 0.461 90 L N 4.445 125.610 121.223 -0.096 0.000 2.462 90 L HA 0.070 4.386 4.340 -0.040 0.000 0.272 90 L C 0.652 177.445 176.870 -0.129 0.000 1.166 90 L CA 0.823 55.470 54.840 -0.321 0.000 0.880 90 L CB 0.465 42.202 42.059 -0.537 0.000 1.142 90 L HN 0.768 nan 8.230 nan 0.000 0.473 91 I N 2.365 122.920 120.570 -0.024 0.000 4.124 91 I HA 0.173 4.319 4.170 -0.040 0.000 0.311 91 I C -0.352 175.852 176.117 0.145 0.000 1.259 91 I CA 0.086 61.467 61.300 0.135 0.000 1.315 91 I CB 0.327 38.434 38.000 0.178 0.000 1.223 91 I HN 0.918 nan 8.210 nan 0.000 0.441 92 Q N 0.556 120.424 119.800 0.114 0.000 2.756 92 Q HA 0.391 4.707 4.340 -0.040 0.000 0.295 92 Q C -1.329 174.798 176.000 0.213 0.000 0.903 92 Q CA -0.817 55.090 55.803 0.174 0.000 0.768 92 Q CB 1.385 30.144 28.738 0.034 0.000 1.472 92 Q HN 0.146 nan 8.270 nan 0.000 0.416 93 F N -1.436 118.608 119.950 0.157 0.000 2.613 93 F HA 0.927 5.435 4.527 -0.032 0.000 0.314 93 F C -0.739 175.047 175.800 -0.023 0.000 1.075 93 F CA -0.640 57.364 58.000 0.008 0.000 0.945 93 F CB 1.915 40.880 39.000 -0.059 0.000 1.310 93 F HN 0.898 nan 8.300 nan 0.000 0.467 94 H N -0.838 118.253 119.070 0.034 0.000 2.928 94 H HA 0.636 5.171 4.556 -0.034 0.000 0.285 94 H C -2.277 172.834 175.328 -0.362 0.000 1.438 94 H CA -1.208 54.706 56.048 -0.223 0.000 1.176 94 H CB 1.684 31.337 29.762 -0.180 0.000 1.864 94 H HN 0.659 nan 8.280 nan 0.000 0.567 95 F N -0.243 119.626 119.950 -0.134 0.000 2.611 95 F HA 0.483 4.982 4.527 -0.047 0.000 0.324 95 F C 0.114 175.992 175.800 0.130 0.000 1.061 95 F CA -0.664 57.364 58.000 0.048 0.000 0.954 95 F CB 1.938 41.019 39.000 0.134 0.000 1.301 95 F HN 0.406 nan 8.300 nan 0.000 0.482 96 H N 0.196 119.582 119.070 0.527 0.000 2.589 96 H HA 0.390 4.926 4.556 -0.033 0.000 0.351 96 H C -1.454 174.206 175.328 0.553 0.000 1.074 96 H CA -0.895 55.374 56.048 0.367 0.000 1.203 96 H CB 2.138 32.066 29.762 0.278 0.000 1.558 96 H HN 0.820 nan 8.280 nan 0.000 0.522 97 W N 1.499 123.054 121.300 0.424 0.000 3.018 97 W HA 0.679 5.305 4.660 -0.057 0.000 0.352 97 W C -0.833 175.894 176.519 0.346 0.000 1.230 97 W CA -1.334 56.221 57.345 0.349 0.000 1.162 97 W CB 0.518 30.225 29.460 0.411 0.000 1.483 97 W HN 0.685 nan 8.180 nan 0.000 0.584 98 G N -0.268 108.803 108.800 0.451 0.000 2.601 98 G HA2 0.415 4.351 3.960 -0.040 0.000 0.317 98 G HA3 0.415 4.351 3.960 -0.040 0.000 0.317 98 G C 0.271 175.398 174.900 0.378 0.000 1.246 98 G CA -0.400 44.925 45.100 0.376 0.000 1.012 98 G HN 0.977 nan 8.290 nan 0.000 0.494 99 S N -1.414 114.468 115.700 0.304 0.000 2.562 99 S HA 0.280 4.726 4.470 -0.040 0.000 0.221 99 S C 0.685 175.393 174.600 0.180 0.000 0.975 99 S CA 0.087 58.428 58.200 0.234 0.000 0.918 99 S CB -0.284 63.030 63.200 0.190 0.000 0.772 99 S HN 0.302 nan 8.310 nan 0.000 0.531 100 L N 0.384 121.706 121.223 0.165 0.000 2.415 100 L HA 0.425 4.741 4.340 -0.040 0.000 0.256 100 L C -0.191 176.730 176.870 0.086 0.000 1.010 100 L CA -0.792 54.113 54.840 0.107 0.000 0.826 100 L CB 1.858 43.969 42.059 0.087 0.000 1.405 100 L HN -0.107 nan 8.230 nan 0.000 0.410 101 D N 1.155 121.587 120.400 0.053 0.000 2.264 101 D HA -0.075 4.541 4.640 -0.040 0.000 0.208 101 D C 1.679 177.985 176.300 0.011 0.000 0.966 101 D CA 1.252 55.273 54.000 0.035 0.000 0.864 101 D CB 0.194 41.005 40.800 0.018 0.000 0.933 101 D HN 0.799 nan 8.370 nan 0.000 0.499 102 G N -0.163 108.635 108.800 -0.002 0.000 2.920 102 G HA2 -0.037 3.899 3.960 -0.040 0.000 0.208 102 G HA3 -0.037 3.899 3.960 -0.040 0.000 0.208 102 G C 0.544 175.393 174.900 -0.085 0.000 1.159 102 G CA 0.063 45.138 45.100 -0.041 0.000 0.784 102 G HN 0.360 nan 8.290 nan 0.000 0.535 103 Q N -3.312 116.436 119.800 -0.087 0.000 2.626 103 Q HA 0.613 4.929 4.340 -0.040 0.000 0.300 103 Q C 0.178 175.995 176.000 -0.304 0.000 0.988 103 Q CA -0.457 55.186 55.803 -0.267 0.000 0.761 103 Q CB 1.506 30.106 28.738 -0.229 0.000 1.494 103 Q HN 0.390 nan 8.270 nan 0.000 0.439 104 G N 0.424 108.753 108.800 -0.785 0.000 3.211 104 G HA2 -0.183 3.753 3.960 -0.040 0.000 0.202 104 G HA3 -0.183 3.753 3.960 -0.040 0.000 0.202 104 G C 0.147 174.860 174.900 -0.313 0.000 1.035 104 G CA 0.110 44.899 45.100 -0.519 0.000 0.846 104 G HN 1.138 nan 8.290 nan 0.000 0.464 105 S N 0.265 115.856 115.700 -0.182 0.000 2.614 105 S HA 0.635 5.081 4.470 -0.040 0.000 0.265 105 S C 0.828 175.451 174.600 0.037 0.000 1.303 105 S CA 0.740 59.007 58.200 0.111 0.000 1.000 105 S CB 2.054 65.478 63.200 0.372 0.000 0.935 105 S HN 0.373 nan 8.310 nan 0.000 0.551 106 E N 0.205 120.523 120.200 0.197 0.000 2.134 106 E HA 0.080 4.406 4.350 -0.040 0.000 0.194 106 E C -0.143 176.473 176.600 0.026 0.000 0.937 106 E CA 0.152 56.623 56.400 0.120 0.000 0.874 106 E CB -0.234 29.485 29.700 0.031 0.000 0.853 106 E HN 0.779 nan 8.360 nan 0.000 0.471 107 H N 1.072 120.260 119.070 0.196 0.000 2.871 107 H HA 0.068 4.599 4.556 -0.040 0.000 0.355 107 H C 0.126 175.612 175.328 0.263 0.000 1.092 107 H CA 0.699 56.880 56.048 0.220 0.000 1.420 107 H CB 0.701 30.646 29.762 0.305 0.000 1.400 107 H HN 0.071 nan 8.280 nan 0.000 0.604 108 T N -0.971 113.698 114.554 0.192 0.000 2.916 108 T HA 0.620 4.946 4.350 -0.040 0.000 0.292 108 T C -0.764 173.901 174.700 -0.059 0.000 1.064 108 T CA -1.052 61.060 62.100 0.021 0.000 1.011 108 T CB 1.341 70.177 68.868 -0.053 0.000 1.152 108 T HN 0.270 nan 8.240 nan 0.000 0.510 109 V N 2.100 121.916 119.914 -0.163 0.000 2.349 109 V HA 0.356 4.452 4.120 -0.040 0.000 0.284 109 V C -0.662 175.339 176.094 -0.154 0.000 1.014 109 V CA -0.624 61.561 62.300 -0.190 0.000 0.826 109 V CB 0.642 32.373 31.823 -0.153 0.000 1.009 109 V HN 1.098 nan 8.190 nan 0.000 0.431 110 D N 4.723 125.040 120.400 -0.138 0.000 2.708 110 D HA -0.170 4.446 4.640 -0.040 0.000 0.236 110 D C 1.048 177.299 176.300 -0.081 0.000 1.146 110 D CA 0.904 54.858 54.000 -0.077 0.000 0.662 110 D CB -0.457 40.325 40.800 -0.029 0.000 1.059 110 D HN 0.766 nan 8.370 nan 0.000 0.428 111 K N -2.610 117.733 120.400 -0.096 0.000 3.547 111 K HA -0.253 4.043 4.320 -0.040 0.000 0.309 111 K C 0.534 177.057 176.600 -0.128 0.000 1.324 111 K CA 1.277 57.510 56.287 -0.092 0.000 0.988 111 K CB -1.239 31.222 32.500 -0.066 0.000 1.261 111 K HN 0.606 nan 8.250 nan 0.000 0.444 112 K N 2.325 122.620 120.400 -0.175 0.000 2.322 112 K HA 0.129 4.425 4.320 -0.040 0.000 0.283 112 K C -0.448 175.952 176.600 -0.333 0.000 1.042 112 K CA 0.071 56.198 56.287 -0.267 0.000 0.958 112 K CB 0.505 32.800 32.500 -0.343 0.000 0.984 112 K HN -0.028 nan 8.250 nan 0.000 0.473 113 K N 3.640 123.849 120.400 -0.319 0.000 2.183 113 K HA 0.190 4.486 4.320 -0.040 0.000 0.274 113 K C -0.928 175.467 176.600 -0.341 0.000 1.009 113 K CA -0.582 55.534 56.287 -0.285 0.000 0.888 113 K CB 0.889 33.232 32.500 -0.262 0.000 1.078 113 K HN 0.383 nan 8.250 nan 0.000 0.459 114 Y N 0.108 120.314 120.300 -0.157 0.000 2.374 114 Y HA 0.174 4.700 4.550 -0.041 0.000 0.322 114 Y C 1.444 177.334 175.900 -0.017 0.000 1.275 114 Y CA -0.231 57.831 58.100 -0.064 0.000 1.307 114 Y CB 1.156 39.623 38.460 0.011 0.000 1.282 114 Y HN 0.742 nan 8.280 nan 0.000 0.509 115 A N 1.184 124.125 122.820 0.201 0.000 2.019 115 A HA 0.321 4.617 4.320 -0.040 0.000 0.219 115 A C 0.824 178.543 177.584 0.226 0.000 1.164 115 A CA 1.661 53.785 52.037 0.145 0.000 0.644 115 A CB -0.541 18.528 19.000 0.116 0.000 0.805 115 A HN 0.771 nan 8.150 nan 0.000 0.449 116 A N -1.784 121.222 122.820 0.311 0.000 2.564 116 A HA 0.660 4.956 4.320 -0.040 0.000 0.291 116 A C -1.030 176.815 177.584 0.435 0.000 1.102 116 A CA -0.232 52.054 52.037 0.417 0.000 0.660 116 A CB 0.691 19.998 19.000 0.513 0.000 1.283 116 A HN 0.218 nan 8.150 nan 0.000 0.430 117 E N 0.006 120.473 120.200 0.445 0.000 2.290 117 E HA 0.514 4.840 4.350 -0.040 0.000 0.274 117 E C -1.942 174.746 176.600 0.146 0.000 0.889 117 E CA -0.657 55.916 56.400 0.289 0.000 0.760 117 E CB 1.766 31.617 29.700 0.250 0.000 1.206 117 E HN 0.804 nan 8.360 nan 0.000 0.419 118 L N 4.483 125.732 121.223 0.044 0.000 2.307 118 L HA 0.427 4.743 4.340 -0.040 0.000 0.282 118 L C -1.457 175.350 176.870 -0.105 0.000 1.051 118 L CA -0.037 54.641 54.840 -0.271 0.000 0.804 118 L CB 0.991 42.886 42.059 -0.274 0.000 1.197 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.573 124.473 119.070 -0.285 0.000 2.646 119 H HA 0.467 4.999 4.556 -0.041 0.000 0.328 119 H C -1.107 174.113 175.328 -0.180 0.000 0.998 119 H CA -0.857 55.088 56.048 -0.172 0.000 1.225 119 H CB 1.327 30.967 29.762 -0.203 0.000 1.457 119 H HN 0.497 nan 8.280 nan 0.000 0.505 120 L N 4.617 125.887 121.223 0.080 0.000 2.272 120 L HA 0.241 4.557 4.340 -0.040 0.000 0.284 120 L C -0.319 176.551 176.870 0.001 0.000 1.045 120 L CA -0.658 54.217 54.840 0.059 0.000 0.842 120 L CB 1.046 43.171 42.059 0.110 0.000 1.224 120 L HN 0.365 nan 8.230 nan 0.000 0.430 121 V N 2.825 122.709 119.914 -0.049 0.000 2.455 121 V HA 0.238 4.334 4.120 -0.040 0.000 0.273 121 V C -0.283 175.732 176.094 -0.131 0.000 1.045 121 V CA -0.425 61.883 62.300 0.013 0.000 0.976 121 V CB 0.235 32.140 31.823 0.136 0.000 0.993 121 V HN 0.609 nan 8.190 nan 0.000 0.475 122 H N 3.729 122.885 119.070 0.143 0.000 2.572 122 H HA 0.606 5.140 4.556 -0.037 0.000 0.359 122 H C -0.586 174.956 175.328 0.357 0.000 1.134 122 H CA -0.761 55.392 56.048 0.174 0.000 1.187 122 H CB 1.404 31.234 29.762 0.114 0.000 1.597 122 H HN 0.784 nan 8.280 nan 0.000 0.524 123 W N 1.505 123.023 121.300 0.363 0.000 2.632 123 W HA 0.432 5.067 4.660 -0.041 0.000 0.328 123 W C -0.603 175.936 176.519 0.033 0.000 1.044 123 W CA -0.912 56.598 57.345 0.275 0.000 1.225 123 W CB 0.869 30.527 29.460 0.330 0.000 1.396 123 W HN 0.449 nan 8.180 nan 0.000 0.499 124 N N 3.113 121.804 118.700 -0.015 0.000 2.440 124 N HA -0.021 4.695 4.740 -0.040 0.000 0.265 124 N C 0.581 175.996 175.510 -0.159 0.000 1.239 124 N CA 0.637 53.339 53.050 -0.580 0.000 0.909 124 N CB 1.016 39.194 38.487 -0.515 0.000 1.066 124 N HN 0.553 nan 8.380 nan 0.000 0.474 128 Y N 1.170 121.529 120.300 0.099 0.000 2.507 128 Y HA 0.392 4.918 4.550 -0.040 0.000 0.254 128 Y C 1.707 177.663 175.900 0.093 0.000 1.171 128 Y CA 0.261 58.407 58.100 0.076 0.000 1.238 128 Y CB 1.343 39.830 38.460 0.045 0.000 1.148 128 Y HN 0.391 nan 8.280 nan 0.000 0.525 129 G N 0.915 109.898 108.800 0.306 0.000 2.609 129 G HA2 -0.377 3.559 3.960 -0.040 0.000 0.235 129 G HA3 -0.377 3.559 3.960 -0.040 0.000 0.235 129 G C 0.026 174.957 174.900 0.052 0.000 1.177 129 G CA 0.909 46.148 45.100 0.231 0.000 0.707 129 G HN 0.530 nan 8.290 nan 0.000 0.513 130 D N -2.203 118.011 120.400 -0.309 0.000 2.615 130 D HA 0.574 5.190 4.640 -0.040 0.000 0.267 130 D C 0.533 176.270 176.300 -0.939 0.000 1.236 130 D CA -0.273 53.208 54.000 -0.865 0.000 0.839 130 D CB 0.029 40.602 40.800 -0.379 0.000 1.380 130 D HN 0.270 nan 8.370 nan 0.000 0.433 131 F N 0.918 120.130 119.950 -1.231 0.000 2.146 131 F HA 0.139 4.643 4.527 -0.039 0.000 0.298 131 F C 2.139 177.732 175.800 -0.345 0.000 1.096 131 F CA 2.141 59.674 58.000 -0.778 0.000 1.275 131 F CB -0.415 38.201 39.000 -0.641 0.000 1.008 131 F HN 0.517 nan 8.300 nan 0.000 0.480 132 G N 0.728 109.380 108.800 -0.247 0.000 2.469 132 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.219 132 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.219 132 G C 1.808 176.549 174.900 -0.265 0.000 1.150 132 G CA 0.877 45.839 45.100 -0.230 0.000 0.763 132 G HN 0.236 nan 8.290 nan 0.000 0.561 133 K N 0.576 120.836 120.400 -0.233 0.000 2.116 133 K HA 0.175 4.471 4.320 -0.040 0.000 0.203 133 K C 2.970 179.405 176.600 -0.277 0.000 1.052 133 K CA 0.886 57.056 56.287 -0.196 0.000 0.952 133 K CB -0.501 31.941 32.500 -0.097 0.000 0.729 133 K HN 0.246 nan 8.250 nan 0.000 0.446 134 A N 1.780 124.448 122.820 -0.253 0.000 1.892 134 A HA -0.165 4.131 4.320 -0.040 0.000 0.218 134 A C 2.299 179.683 177.584 -0.333 0.000 1.188 134 A CA 2.260 54.160 52.037 -0.228 0.000 0.631 134 A CB -0.992 18.034 19.000 0.043 0.000 0.822 134 A HN 0.180 nan 8.150 nan 0.000 0.447 135 V N -2.346 117.299 119.914 -0.448 0.000 3.026 135 V HA -0.196 3.900 4.120 -0.040 0.000 0.265 135 V C 1.510 177.442 176.094 -0.270 0.000 1.121 135 V CA 1.947 64.012 62.300 -0.392 0.000 1.142 135 V CB -1.230 30.290 31.823 -0.504 0.000 0.730 135 V HN 0.664 nan 8.190 nan 0.000 0.503 136 Q N 0.383 120.016 119.800 -0.278 0.000 2.280 136 Q HA 0.242 4.558 4.340 -0.040 0.000 0.202 136 Q C -0.053 175.796 176.000 -0.251 0.000 0.903 136 Q CA 0.107 55.778 55.803 -0.220 0.000 0.948 136 Q CB 0.181 28.805 28.738 -0.190 0.000 1.058 136 Q HN 0.667 nan 8.270 nan 0.000 0.493 137 Q N 0.133 119.743 119.800 -0.317 0.000 2.394 137 Q HA 0.228 4.544 4.340 -0.040 0.000 0.273 137 Q C -2.004 173.907 176.000 -0.149 0.000 1.089 137 Q CA -2.216 53.391 55.803 -0.326 0.000 0.812 137 Q CB 1.524 29.785 28.738 -0.795 0.000 1.353 137 Q HN -0.115 nan 8.270 nan 0.000 0.438 138 P HA -0.149 nan 4.420 nan 0.000 0.218 138 P C 0.112 177.443 177.300 0.052 0.000 1.149 138 P CA 1.429 64.533 63.100 0.006 0.000 0.817 138 P CB 0.307 32.025 31.700 0.029 0.000 0.785 139 D N -1.091 119.376 120.400 0.111 0.000 2.738 139 D HA 0.161 4.777 4.640 -0.040 0.000 0.246 139 D C 1.618 178.098 176.300 0.300 0.000 1.270 139 D CA -0.503 53.621 54.000 0.207 0.000 0.833 139 D CB -0.991 39.959 40.800 0.250 0.000 1.040 139 D HN 0.042 nan 8.370 nan 0.000 0.487 140 G N 0.146 109.035 108.800 0.148 0.000 2.421 140 G HA2 0.086 4.022 3.960 -0.040 0.000 0.217 140 G HA3 0.086 4.022 3.960 -0.040 0.000 0.217 140 G C 0.626 175.701 174.900 0.291 0.000 1.143 140 G CA 0.324 45.511 45.100 0.145 0.000 0.784 140 G HN 0.317 nan 8.290 nan 0.000 0.541 141 L N -0.639 120.746 121.223 0.270 0.000 2.333 141 L HA 0.755 5.071 4.340 -0.040 0.000 0.263 141 L C -0.705 176.256 176.870 0.150 0.000 1.014 141 L CA -1.222 53.802 54.840 0.307 0.000 0.820 141 L CB 2.447 44.595 42.059 0.148 0.000 1.352 141 L HN 0.001 nan 8.230 nan 0.000 0.421 142 A N 1.656 124.509 122.820 0.056 0.000 2.332 142 A HA 0.752 5.048 4.320 -0.040 0.000 0.300 142 A C -0.987 176.483 177.584 -0.191 0.000 1.153 142 A CA -0.458 51.388 52.037 -0.317 0.000 0.764 142 A CB 1.458 19.989 19.000 -0.782 0.000 1.174 142 A HN 0.351 nan 8.150 nan 0.000 0.467 143 V N 3.356 123.003 119.914 -0.446 0.000 2.459 143 V HA 0.361 4.457 4.120 -0.040 0.000 0.295 143 V C -0.522 175.423 176.094 -0.248 0.000 1.029 143 V CA -0.649 61.404 62.300 -0.411 0.000 0.874 143 V CB 1.487 32.690 31.823 -1.033 0.000 0.985 143 V HN 0.794 nan 8.190 nan 0.000 0.438 144 L N 4.608 125.824 121.223 -0.011 0.000 2.281 144 L HA 0.730 5.046 4.340 -0.040 0.000 0.285 144 L C 0.621 177.570 176.870 0.131 0.000 1.074 144 L CA 0.415 55.277 54.840 0.036 0.000 0.817 144 L CB 0.784 42.889 42.059 0.075 0.000 1.168 144 L HN 0.769 nan 8.230 nan 0.000 0.434 145 G N 6.201 115.095 108.800 0.156 0.000 2.478 145 G HA2 0.664 4.600 3.960 -0.040 0.000 0.317 145 G HA3 0.664 4.600 3.960 -0.040 0.000 0.317 145 G C -1.032 173.808 174.900 -0.101 0.000 1.259 145 G CA -0.325 44.886 45.100 0.185 0.000 0.933 145 G HN 0.521 nan 8.290 nan 0.000 0.478 146 I N 1.714 122.211 120.570 -0.121 0.000 2.499 146 I HA 0.346 4.492 4.170 -0.040 0.000 0.288 146 I C -0.862 175.156 176.117 -0.165 0.000 1.048 146 I CA -0.693 60.508 61.300 -0.165 0.000 1.062 146 I CB 2.176 40.156 38.000 -0.033 0.000 1.238 146 I HN 0.260 nan 8.210 nan 0.000 0.426 147 F N 5.867 125.789 119.950 -0.046 0.000 2.389 147 F HA 0.403 4.906 4.527 -0.040 0.000 0.337 147 F C -0.060 175.674 175.800 -0.110 0.000 1.112 147 F CA -0.470 57.416 58.000 -0.190 0.000 1.192 147 F CB 0.689 39.224 39.000 -0.775 0.000 1.185 147 F HN 0.140 nan 8.300 nan 0.000 0.552 148 L N 3.539 124.893 121.223 0.219 0.000 2.296 148 L HA 0.416 4.732 4.340 -0.040 0.000 0.286 148 L C -0.215 176.795 176.870 0.233 0.000 1.023 148 L CA -0.637 54.326 54.840 0.205 0.000 0.812 148 L CB 1.412 43.621 42.059 0.250 0.000 1.223 148 L HN 0.590 nan 8.230 nan 0.000 0.421 149 K N 2.282 122.801 120.400 0.199 0.000 2.267 149 K HA 0.783 5.079 4.320 -0.040 0.000 0.246 149 K C -1.187 175.478 176.600 0.108 0.000 0.954 149 K CA -0.885 55.533 56.287 0.217 0.000 0.824 149 K CB 1.965 34.623 32.500 0.263 0.000 1.167 149 K HN 0.180 nan 8.250 nan 0.000 0.431 150 V N 1.828 121.785 119.914 0.073 0.000 2.461 150 V HA 0.532 4.628 4.120 -0.040 0.000 0.275 150 V C 0.556 176.665 176.094 0.025 0.000 1.047 150 V CA 0.587 62.902 62.300 0.024 0.000 0.955 150 V CB 0.477 32.302 31.823 0.003 0.000 0.988 150 V HN 1.104 nan 8.190 nan 0.000 0.471 151 G N 3.550 112.358 108.800 0.014 0.000 2.704 151 G HA2 0.309 4.245 3.960 -0.040 0.000 0.118 151 G HA3 0.309 4.245 3.960 -0.040 0.000 0.118 151 G C -0.410 174.494 174.900 0.005 0.000 1.197 151 G CA 0.038 45.147 45.100 0.015 0.000 1.152 151 G HN 0.620 nan 8.290 nan 0.000 0.571 152 S N 0.347 116.054 115.700 0.010 0.000 2.614 152 S HA 0.656 5.102 4.470 -0.040 0.000 0.265 152 S C 0.640 175.243 174.600 0.004 0.000 1.303 152 S CA 0.178 58.381 58.200 0.005 0.000 1.000 152 S CB 1.372 64.577 63.200 0.009 0.000 0.935 152 S HN 1.400 nan 8.310 nan 0.000 0.551 153 A N 0.862 123.682 122.820 0.000 0.000 2.366 153 A HA 0.471 4.767 4.320 -0.040 0.000 0.249 153 A C 0.168 177.763 177.584 0.018 0.000 1.084 153 A CA -0.262 51.774 52.037 -0.002 0.000 0.794 153 A CB -0.026 18.971 19.000 -0.005 0.000 1.034 153 A HN 0.588 nan 8.150 nan 0.000 0.491 154 K N 1.743 122.161 120.400 0.029 0.000 2.292 154 K HA 0.439 4.735 4.320 -0.040 0.000 0.270 154 K C -2.245 174.400 176.600 0.075 0.000 1.062 154 K CA -2.237 54.086 56.287 0.060 0.000 0.916 154 K CB 1.026 33.578 32.500 0.087 0.000 1.166 154 K HN 0.273 nan 8.250 nan 0.000 0.458 155 P HA -0.111 nan 4.420 nan 0.000 0.215 155 P C 0.958 178.324 177.300 0.109 0.000 1.153 155 P CA 1.132 64.273 63.100 0.069 0.000 0.853 155 P CB 0.227 31.955 31.700 0.047 0.000 0.788 156 G N -0.514 108.358 108.800 0.120 0.000 2.501 156 G HA2 -0.219 3.717 3.960 -0.040 0.000 0.220 156 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.220 156 G C 1.312 176.420 174.900 0.348 0.000 1.114 156 G CA 0.329 45.534 45.100 0.174 0.000 0.757 156 G HN 0.239 nan 8.290 nan 0.000 0.559 157 L N -0.424 120.972 121.223 0.290 0.000 2.477 157 L HA 0.305 4.621 4.340 -0.040 0.000 0.220 157 L C 2.437 179.464 176.870 0.261 0.000 1.106 157 L CA 0.906 55.944 54.840 0.331 0.000 0.851 157 L CB 0.040 42.235 42.059 0.227 0.000 0.994 157 L HN 0.118 nan 8.230 nan 0.000 0.462 158 Q N 0.261 120.180 119.800 0.200 0.000 2.124 158 Q HA -0.207 4.109 4.340 -0.040 0.000 0.202 158 Q C 2.132 178.225 176.000 0.156 0.000 0.977 158 Q CA 1.708 57.590 55.803 0.131 0.000 0.850 158 Q CB -0.073 28.721 28.738 0.093 0.000 0.901 158 Q HN 0.424 nan 8.270 nan 0.000 0.429 159 K N -1.129 119.419 120.400 0.247 0.000 2.211 159 K HA -0.047 4.250 4.320 -0.040 0.000 0.203 159 K C 1.859 178.647 176.600 0.313 0.000 1.050 159 K CA 0.943 57.386 56.287 0.260 0.000 0.945 159 K CB 0.121 32.806 32.500 0.309 0.000 0.732 159 K HN 0.054 nan 8.250 nan 0.000 0.451 160 V N 0.493 120.574 119.914 0.278 0.000 2.307 160 V HA -0.216 3.880 4.120 -0.040 0.000 0.245 160 V C 2.148 178.169 176.094 -0.122 0.000 1.045 160 V CA 1.405 63.741 62.300 0.059 0.000 1.024 160 V CB -0.205 31.660 31.823 0.070 0.000 0.651 160 V HN 0.069 nan 8.190 nan 0.000 0.449 161 V N 0.087 119.992 119.914 -0.014 0.000 2.332 161 V HA -0.249 3.847 4.120 -0.040 0.000 0.248 161 V C 1.708 177.747 176.094 -0.090 0.000 1.055 161 V CA 2.028 64.295 62.300 -0.055 0.000 1.038 161 V CB -0.605 31.219 31.823 0.001 0.000 0.651 161 V HN 0.547 nan 8.190 nan 0.000 0.450 162 D N -0.690 119.693 120.400 -0.027 0.000 2.344 162 D HA 0.050 4.667 4.640 -0.040 0.000 0.242 162 D C 1.188 177.469 176.300 -0.032 0.000 1.159 162 D CA 0.626 54.614 54.000 -0.021 0.000 0.859 162 D CB 0.795 41.607 40.800 0.020 0.000 0.925 162 D HN 0.449 nan 8.370 nan 0.000 0.510 163 V N -1.563 118.289 119.914 -0.103 0.000 3.485 163 V HA 0.104 4.201 4.120 -0.040 0.000 0.280 163 V C 1.718 177.683 176.094 -0.215 0.000 1.495 163 V CA 0.020 62.248 62.300 -0.119 0.000 1.018 163 V CB -0.088 31.682 31.823 -0.089 0.000 0.818 163 V HN 0.039 nan 8.190 nan 0.000 0.436 164 L N 1.273 122.319 121.223 -0.295 0.000 2.129 164 L HA -0.168 4.149 4.340 -0.040 0.000 0.212 164 L C 2.253 179.005 176.870 -0.196 0.000 1.087 164 L CA 2.319 56.960 54.840 -0.332 0.000 0.757 164 L CB -0.898 40.934 42.059 -0.377 0.000 0.896 164 L HN 0.451 nan 8.230 nan 0.000 0.434 165 D N -0.436 119.882 120.400 -0.137 0.000 2.149 165 D HA -0.190 4.426 4.640 -0.040 0.000 0.198 165 D C 2.229 178.480 176.300 -0.082 0.000 0.990 165 D CA 1.487 55.432 54.000 -0.091 0.000 0.839 165 D CB -0.410 40.351 40.800 -0.065 0.000 0.948 165 D HN 0.395 nan 8.370 nan 0.000 0.460 166 S N 0.251 115.897 115.700 -0.090 0.000 2.489 166 S HA -0.038 4.408 4.470 -0.040 0.000 0.228 166 S C 1.397 175.947 174.600 -0.083 0.000 0.995 166 S CA 0.020 58.177 58.200 -0.073 0.000 0.934 166 S CB -0.726 62.437 63.200 -0.063 0.000 0.771 166 S HN 0.524 nan 8.310 nan 0.000 0.522 167 I N -1.926 118.575 120.570 -0.116 0.000 3.158 167 I HA 0.525 4.671 4.170 -0.040 0.000 0.344 167 I C 0.990 177.050 176.117 -0.094 0.000 1.459 167 I CA -0.703 60.530 61.300 -0.110 0.000 0.956 167 I CB 0.494 38.404 38.000 -0.151 0.000 1.793 167 I HN -0.050 nan 8.210 nan 0.000 0.522 168 K N 1.402 121.758 120.400 -0.073 0.000 2.148 168 K HA 0.003 4.299 4.320 -0.040 0.000 0.204 168 K C 0.542 177.122 176.600 -0.032 0.000 1.050 168 K CA 1.604 57.858 56.287 -0.056 0.000 0.942 168 K CB 0.178 32.651 32.500 -0.045 0.000 0.724 168 K HN 0.704 nan 8.250 nan 0.000 0.446 169 T N -1.632 112.906 114.554 -0.026 0.000 2.930 169 T HA 0.239 4.565 4.350 -0.040 0.000 0.290 169 T C -0.734 173.958 174.700 -0.012 0.000 1.052 169 T CA -1.097 60.997 62.100 -0.009 0.000 1.017 169 T CB 1.881 70.745 68.868 -0.006 0.000 1.137 169 T HN 0.044 nan 8.240 nan 0.000 0.511 170 K N 0.182 120.583 120.400 0.001 0.000 2.491 170 K HA 0.310 4.606 4.320 -0.040 0.000 0.279 170 K C 1.380 177.963 176.600 -0.030 0.000 1.026 170 K CA 1.300 57.578 56.287 -0.015 0.000 1.070 170 K CB -0.748 31.748 32.500 -0.005 0.000 0.887 170 K HN 1.127 nan 8.250 nan 0.000 0.481 171 G N 3.010 111.783 108.800 -0.044 0.000 2.213 171 G HA2 -0.199 3.737 3.960 -0.040 0.000 0.236 171 G HA3 -0.199 3.737 3.960 -0.040 0.000 0.236 171 G C -0.244 174.631 174.900 -0.041 0.000 0.991 171 G CA -0.168 44.907 45.100 -0.042 0.000 0.629 171 G HN 0.540 nan 8.290 nan 0.000 0.517 172 K N 1.425 121.800 120.400 -0.042 0.000 2.218 172 K HA 0.647 4.943 4.320 -0.040 0.000 0.276 172 K C 0.544 177.110 176.600 -0.058 0.000 1.022 172 K CA 0.539 56.799 56.287 -0.045 0.000 0.946 172 K CB 1.508 33.981 32.500 -0.045 0.000 1.000 172 K HN 0.743 nan 8.250 nan 0.000 0.468 173 S N -0.201 115.465 115.700 -0.056 0.000 2.697 173 S HA 0.892 5.338 4.470 -0.040 0.000 0.289 173 S C -1.227 173.337 174.600 -0.059 0.000 1.149 173 S CA -0.914 57.246 58.200 -0.067 0.000 0.850 173 S CB 2.186 65.351 63.200 -0.058 0.000 1.151 173 S HN 0.598 nan 8.310 nan 0.000 0.491 174 A N 0.910 123.693 122.820 -0.062 0.000 2.566 174 A HA 0.596 4.892 4.320 -0.040 0.000 0.297 174 A C -1.441 176.146 177.584 0.005 0.000 1.059 174 A CA -0.935 51.082 52.037 -0.032 0.000 0.691 174 A CB 0.826 19.801 19.000 -0.042 0.000 1.282 174 A HN 0.867 nan 8.150 nan 0.000 0.401 175 D N 0.947 121.364 120.400 0.028 0.000 2.493 175 D HA 0.194 4.810 4.640 -0.040 0.000 0.240 175 D C -1.065 175.325 176.300 0.150 0.000 1.142 175 D CA 0.778 54.809 54.000 0.052 0.000 0.872 175 D CB 0.797 41.613 40.800 0.026 0.000 1.173 175 D HN 0.281 nan 8.370 nan 0.000 0.467 176 F N 1.898 121.792 119.950 -0.093 0.000 2.622 176 F HA 0.112 4.622 4.527 -0.027 0.000 0.338 176 F C 0.099 175.850 175.800 -0.082 0.000 1.334 176 F CA -0.585 57.355 58.000 -0.100 0.000 1.179 176 F CB 0.634 39.532 39.000 -0.170 0.000 1.471 176 F HN 0.192 nan 8.300 nan 0.000 0.576 177 T N -1.634 112.840 114.554 -0.132 0.000 2.936 177 T HA 0.381 4.708 4.350 -0.040 0.000 0.282 177 T C 0.430 175.039 174.700 -0.152 0.000 1.003 177 T CA -0.386 61.646 62.100 -0.114 0.000 1.005 177 T CB 1.361 70.198 68.868 -0.051 0.000 1.097 177 T HN 0.437 nan 8.240 nan 0.000 0.532 178 N N -1.612 117.049 118.700 -0.064 0.000 2.782 178 N HA -0.180 4.536 4.740 -0.040 0.000 0.251 178 N C -0.914 174.586 175.510 -0.018 0.000 1.101 178 N CA 0.567 53.599 53.050 -0.031 0.000 0.764 178 N CB -1.831 36.628 38.487 -0.047 0.000 1.122 178 N HN 0.637 nan 8.380 nan 0.000 0.561 179 F N 1.670 121.529 119.950 -0.152 0.000 2.410 179 F HA 0.336 4.844 4.527 -0.032 0.000 0.348 179 F C 0.330 176.223 175.800 0.155 0.000 1.106 179 F CA -0.768 57.193 58.000 -0.066 0.000 1.163 179 F CB 0.755 39.682 39.000 -0.121 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.516 180 D N 8.316 128.304 120.400 -0.687 0.000 2.427 180 D HA 0.308 4.924 4.640 -0.040 0.000 0.226 180 D C -1.891 174.121 176.300 -0.480 0.000 1.076 180 D CA -2.583 51.197 54.000 -0.366 0.000 0.849 180 D CB 1.509 42.163 40.800 -0.243 0.000 1.052 180 D HN 0.264 nan 8.370 nan 0.000 0.515 181 P HA -0.035 nan 4.420 nan 0.000 0.234 181 P C 0.991 178.339 177.300 0.081 0.000 1.167 181 P CA 0.273 63.415 63.100 0.070 0.000 0.763 181 P CB 0.400 32.082 31.700 -0.029 0.000 0.835 182 R N -0.169 120.382 120.500 0.085 0.000 2.189 182 R HA 0.015 4.331 4.340 -0.040 0.000 0.223 182 R C 2.400 178.716 176.300 0.027 0.000 1.092 182 R CA 1.202 57.364 56.100 0.104 0.000 0.989 182 R CB -0.822 29.521 30.300 0.071 0.000 0.876 182 R HN 0.227 nan 8.270 nan 0.000 0.457 183 G N 0.216 109.001 108.800 -0.026 0.000 2.848 183 G HA2 -0.081 3.855 3.960 -0.040 0.000 0.208 183 G HA3 -0.081 3.855 3.960 -0.040 0.000 0.208 183 G C 1.072 176.010 174.900 0.063 0.000 1.152 183 G CA 0.076 45.173 45.100 -0.005 0.000 0.789 183 G HN 0.170 nan 8.290 nan 0.000 0.531 184 L N 0.185 121.456 121.223 0.079 0.000 2.628 184 L HA 0.393 4.709 4.340 -0.040 0.000 0.229 184 L C 0.368 177.277 176.870 0.065 0.000 1.137 184 L CA -0.191 54.711 54.840 0.105 0.000 0.909 184 L CB 0.076 42.194 42.059 0.097 0.000 1.137 184 L HN 0.041 nan 8.230 nan 0.000 0.470 185 L N 1.528 122.777 121.223 0.043 0.000 2.334 185 L HA 0.417 4.733 4.340 -0.040 0.000 0.277 185 L C -1.818 175.059 176.870 0.011 0.000 1.075 185 L CA -1.860 52.990 54.840 0.017 0.000 0.804 185 L CB 0.826 42.881 42.059 -0.006 0.000 1.174 185 L HN -0.116 nan 8.230 nan 0.000 0.438 186 P HA 0.060 nan 4.420 nan 0.000 0.279 186 P C 0.171 177.461 177.300 -0.018 0.000 1.282 186 P CA -0.473 62.627 63.100 -0.001 0.000 0.788 186 P CB 0.828 32.526 31.700 -0.003 0.000 1.139 187 E N -0.226 119.962 120.200 -0.021 0.000 2.046 187 E HA -0.070 4.256 4.350 -0.040 0.000 0.190 187 E C 0.539 177.113 176.600 -0.043 0.000 0.982 187 E CA 0.541 56.923 56.400 -0.029 0.000 0.800 187 E CB -0.234 29.450 29.700 -0.026 0.000 0.756 187 E HN 0.297 nan 8.360 nan 0.000 0.449 188 S N -0.291 115.375 115.700 -0.056 0.000 2.565 188 S HA 0.250 4.696 4.470 -0.040 0.000 0.274 188 S C 0.535 175.095 174.600 -0.068 0.000 1.309 188 S CA -0.630 57.525 58.200 -0.076 0.000 1.043 188 S CB 0.903 64.029 63.200 -0.123 0.000 0.939 188 S HN 0.357 nan 8.310 nan 0.000 0.504 189 L N 2.853 124.046 121.223 -0.050 0.000 2.741 189 L HA 0.271 4.588 4.340 -0.040 0.000 0.237 189 L C -0.157 176.747 176.870 0.058 0.000 1.178 189 L CA -0.265 54.567 54.840 -0.013 0.000 0.973 189 L CB -0.167 41.882 42.059 -0.016 0.000 1.255 189 L HN 0.514 nan 8.230 nan 0.000 0.498 190 D N 1.200 121.556 120.400 -0.073 0.000 2.423 190 D HA 0.203 4.819 4.640 -0.040 0.000 0.238 190 D C -0.372 175.877 176.300 -0.086 0.000 1.142 190 D CA 0.750 54.666 54.000 -0.142 0.000 0.884 190 D CB 0.633 41.098 40.800 -0.560 0.000 1.199 190 D HN 0.145 nan 8.370 nan 0.000 0.438 191 Y N -1.792 118.451 120.300 -0.094 0.000 2.670 191 Y HA 0.609 5.135 4.550 -0.039 0.000 0.334 191 Y C -1.439 174.413 175.900 -0.080 0.000 1.185 191 Y CA -1.469 56.562 58.100 -0.114 0.000 1.053 191 Y CB 1.027 39.476 38.460 -0.019 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.851 122.373 121.300 0.370 0.000 2.578 192 W HA 0.634 5.270 4.660 -0.041 0.000 0.346 192 W C -0.690 176.063 176.519 0.391 0.000 1.075 192 W CA -0.740 56.769 57.345 0.274 0.000 1.233 192 W CB 2.204 31.809 29.460 0.241 0.000 1.358 192 W HN 0.726 nan 8.180 nan 0.000 0.574 193 T N 2.239 117.128 114.554 0.558 0.000 2.956 193 T HA 0.627 4.953 4.350 -0.040 0.000 0.312 193 T C -1.717 173.236 174.700 0.422 0.000 1.151 193 T CA -0.262 62.105 62.100 0.444 0.000 1.024 193 T CB 1.361 70.451 68.868 0.370 0.000 1.140 193 T HN 0.338 nan 8.240 nan 0.000 0.473 194 Y N 1.951 122.393 120.300 0.235 0.000 2.609 194 Y HA 0.820 5.345 4.550 -0.041 0.000 0.336 194 Y C -3.245 172.789 175.900 0.222 0.000 1.129 194 Y CA -2.677 55.538 58.100 0.192 0.000 1.040 194 Y CB 0.787 39.344 38.460 0.163 0.000 1.310 194 Y HN 0.409 nan 8.280 nan 0.000 0.460 195 P HA 0.530 nan 4.420 nan 0.000 0.286 195 P C -0.466 176.929 177.300 0.159 0.000 1.269 195 P CA 0.331 63.477 63.100 0.077 0.000 0.787 195 P CB 1.852 33.628 31.700 0.126 0.000 0.920 196 G N 1.458 110.344 108.800 0.143 0.000 2.871 196 G HA2 0.636 4.572 3.960 -0.040 0.000 0.282 196 G HA3 0.636 4.572 3.960 -0.040 0.000 0.282 196 G C -1.059 174.022 174.900 0.302 0.000 1.212 196 G CA -0.357 44.948 45.100 0.340 0.000 0.812 196 G HN 0.655 nan 8.290 nan 0.000 0.547 197 S N -1.451 114.503 115.700 0.423 0.000 2.697 197 S HA 0.729 5.175 4.470 -0.040 0.000 0.289 197 S C -0.510 174.310 174.600 0.366 0.000 1.149 197 S CA -0.754 57.617 58.200 0.285 0.000 0.850 197 S CB 1.071 64.385 63.200 0.190 0.000 1.151 197 S HN 0.654 nan 8.310 nan 0.000 0.491 198 L N 1.599 122.935 121.223 0.188 0.000 2.461 198 L HA 0.260 4.576 4.340 -0.040 0.000 0.272 198 L C 1.711 178.699 176.870 0.198 0.000 1.197 198 L CA 0.082 55.035 54.840 0.188 0.000 0.836 198 L CB 0.588 42.677 42.059 0.050 0.000 1.105 198 L HN 1.080 nan 8.230 nan 0.000 0.477 199 T N -3.424 111.292 114.554 0.270 0.000 3.086 199 T HA 0.077 4.403 4.350 -0.040 0.000 0.250 199 T C 0.547 175.334 174.700 0.145 0.000 1.074 199 T CA 0.074 62.312 62.100 0.230 0.000 0.988 199 T CB -0.280 68.747 68.868 0.266 0.000 0.988 199 T HN 0.725 nan 8.240 nan 0.000 0.530 200 T N -0.732 113.744 114.554 -0.130 0.000 2.924 200 T HA 0.645 4.971 4.350 -0.040 0.000 0.291 200 T C -3.344 170.709 174.700 -1.078 0.000 1.045 200 T CA -2.559 59.089 62.100 -0.754 0.000 1.015 200 T CB 1.606 70.043 68.868 -0.718 0.000 1.103 200 T HN -0.215 nan 8.240 nan 0.000 0.496 201 P HA 0.176 nan 4.420 nan 0.000 0.264 201 P C -2.028 174.580 177.300 -1.154 0.000 1.183 201 P CA -0.930 61.055 63.100 -1.858 0.000 0.763 201 P CB -0.094 29.928 31.700 -2.796 0.000 0.807 202 P HA 0.173 nan 4.420 nan 0.000 0.255 202 P C 0.110 177.153 177.300 -0.429 0.000 1.301 202 P CA 0.089 62.731 63.100 -0.762 0.000 0.817 202 P CB -0.064 31.513 31.700 -0.205 0.000 1.259 203 L N -3.080 117.912 121.223 -0.385 0.000 4.040 203 L HA -0.210 4.106 4.340 -0.040 0.000 0.410 203 L C -0.038 176.798 176.870 -0.057 0.000 1.187 203 L CA 0.018 54.755 54.840 -0.172 0.000 0.956 203 L CB -2.166 39.810 42.059 -0.138 0.000 2.022 203 L HN 0.115 nan 8.230 nan 0.000 0.897 204 L N 0.835 122.017 121.223 -0.067 0.000 2.490 204 L HA 0.001 4.317 4.340 -0.040 0.000 0.274 204 L C 1.280 178.150 176.870 -0.001 0.000 1.201 204 L CA 0.517 55.334 54.840 -0.038 0.000 0.869 204 L CB 0.186 42.198 42.059 -0.078 0.000 1.123 204 L HN 0.154 nan 8.230 nan 0.000 0.484 205 E N 2.451 122.658 120.200 0.012 0.000 2.232 205 E HA 0.078 4.404 4.350 -0.040 0.000 0.296 205 E C 0.149 176.760 176.600 0.018 0.000 1.372 205 E CA -0.241 56.184 56.400 0.042 0.000 1.527 205 E CB 0.077 29.809 29.700 0.053 0.000 1.424 205 E HN 0.718 nan 8.360 nan 0.000 0.485 206 C N -1.353 117.946 119.300 -0.002 0.000 3.115 206 C HA 0.454 4.890 4.460 -0.040 0.000 0.277 206 C C 0.345 175.322 174.990 -0.022 0.000 1.460 206 C CA -0.671 58.331 59.018 -0.028 0.000 1.789 206 C CB -1.027 26.664 27.740 -0.081 0.000 2.674 206 C HN 0.101 nan 8.230 nan 0.000 0.582 207 V N 1.552 121.441 119.914 -0.041 0.000 2.540 207 V HA 0.473 4.569 4.120 -0.040 0.000 0.302 207 V C -0.006 175.966 176.094 -0.203 0.000 1.035 207 V CA 0.232 62.425 62.300 -0.179 0.000 0.873 207 V CB 1.937 33.535 31.823 -0.375 0.000 0.992 207 V HN 0.423 nan 8.190 nan 0.000 0.428 208 T N 4.435 118.843 114.554 -0.243 0.000 2.738 208 T HA 0.303 4.629 4.350 -0.040 0.000 0.298 208 T C -0.544 173.957 174.700 -0.332 0.000 0.962 208 T CA 0.010 61.974 62.100 -0.226 0.000 0.972 208 T CB 0.095 68.845 68.868 -0.196 0.000 0.928 208 T HN 0.559 nan 8.240 nan 0.000 0.474 209 W N 3.728 124.817 121.300 -0.352 0.000 2.315 209 W HA 0.560 5.194 4.660 -0.044 0.000 0.316 209 W C -0.020 176.377 176.519 -0.205 0.000 1.211 209 W CA -0.743 56.397 57.345 -0.342 0.000 1.201 209 W CB 0.623 29.710 29.460 -0.621 0.000 1.184 209 W HN 0.451 nan 8.180 nan 0.000 0.544 210 I N 4.856 125.484 120.570 0.096 0.000 2.448 210 I HA 0.204 4.350 4.170 -0.040 0.000 0.281 210 I C -0.859 175.331 176.117 0.120 0.000 1.027 210 I CA -0.868 60.458 61.300 0.044 0.000 1.111 210 I CB 0.936 38.797 38.000 -0.232 0.000 1.236 210 I HN -0.091 nan 8.210 nan 0.000 0.452 211 V N 6.932 126.988 119.914 0.238 0.000 2.347 211 V HA 0.382 4.478 4.120 -0.040 0.000 0.280 211 V C 0.380 176.635 176.094 0.268 0.000 1.021 211 V CA -0.579 61.824 62.300 0.171 0.000 0.847 211 V CB 1.696 33.592 31.823 0.121 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.185 125.469 121.223 0.102 0.000 2.439 212 L HA 0.269 4.585 4.340 -0.040 0.000 0.269 212 L C 1.620 178.577 176.870 0.145 0.000 1.179 212 L CA -0.088 54.802 54.840 0.083 0.000 0.828 212 L CB 0.549 42.613 42.059 0.009 0.000 1.106 212 L HN 0.708 nan 8.230 nan 0.000 0.467 213 K N 1.966 122.298 120.400 -0.113 0.000 2.116 213 K HA -0.062 4.234 4.320 -0.040 0.000 0.203 213 K C 0.704 177.336 176.600 0.053 0.000 1.052 213 K CA 0.799 56.986 56.287 -0.166 0.000 0.952 213 K CB 0.237 32.250 32.500 -0.812 0.000 0.729 213 K HN 0.599 nan 8.250 nan 0.000 0.446 214 E N 2.099 122.283 120.200 -0.027 0.000 2.152 214 E HA 0.162 4.488 4.350 -0.040 0.000 0.285 214 E C -2.364 174.265 176.600 0.048 0.000 1.043 214 E CA -2.925 53.477 56.400 0.002 0.000 0.839 214 E CB 0.924 30.593 29.700 -0.052 0.000 1.069 214 E HN 0.131 nan 8.360 nan 0.000 0.399 215 P HA 0.139 nan 4.420 nan 0.000 0.274 215 P C -0.372 176.957 177.300 0.048 0.000 1.256 215 P CA -0.210 62.910 63.100 0.033 0.000 0.795 215 P CB 0.496 32.178 31.700 -0.028 0.000 1.038 216 I N -2.857 117.751 120.570 0.063 0.000 2.793 216 I HA 0.599 4.745 4.170 -0.040 0.000 0.313 216 I C -0.499 175.668 176.117 0.084 0.000 0.998 216 I CA -0.611 60.733 61.300 0.073 0.000 1.140 216 I CB 1.713 39.767 38.000 0.091 0.000 1.327 216 I HN 0.021 nan 8.210 nan 0.000 0.491 217 S N 3.451 119.193 115.700 0.071 0.000 2.454 217 S HA 0.670 5.116 4.470 -0.040 0.000 0.306 217 S C -0.259 174.368 174.600 0.045 0.000 1.100 217 S CA -0.677 57.559 58.200 0.061 0.000 1.087 217 S CB 1.601 64.829 63.200 0.047 0.000 1.019 217 S HN 0.681 nan 8.310 nan 0.000 0.480 218 V N 0.599 120.526 119.914 0.023 0.000 3.046 218 V HA 0.913 5.009 4.120 -0.040 0.000 0.316 218 V C 0.100 176.165 176.094 -0.047 0.000 1.104 218 V CA -1.081 61.205 62.300 -0.023 0.000 1.006 218 V CB 1.637 33.411 31.823 -0.082 0.000 1.058 218 V HN 0.841 nan 8.190 nan 0.000 0.440 219 S N 1.095 116.751 115.700 -0.073 0.000 2.632 219 S HA 0.325 4.771 4.470 -0.040 0.000 0.271 219 S C 1.343 175.881 174.600 -0.104 0.000 1.260 219 S CA 0.155 58.313 58.200 -0.069 0.000 1.010 219 S CB 1.237 64.403 63.200 -0.056 0.000 0.965 219 S HN 1.884 nan 8.310 nan 0.000 0.534 220 S N 1.209 116.865 115.700 -0.074 0.000 2.400 220 S HA -0.174 4.272 4.470 -0.040 0.000 0.232 220 S C 1.305 175.844 174.600 -0.103 0.000 1.025 220 S CA 1.335 59.487 58.200 -0.079 0.000 0.993 220 S CB -0.852 62.321 63.200 -0.045 0.000 0.808 220 S HN 0.809 nan 8.310 nan 0.000 0.478 221 E N 1.658 121.803 120.200 -0.091 0.000 2.106 221 E HA -0.066 4.260 4.350 -0.040 0.000 0.192 221 E C 2.358 178.869 176.600 -0.147 0.000 0.984 221 E CA 1.257 57.601 56.400 -0.093 0.000 0.806 221 E CB -0.385 29.275 29.700 -0.066 0.000 0.750 221 E HN 0.679 nan 8.360 nan 0.000 0.458 222 Q N -0.027 119.660 119.800 -0.189 0.000 2.050 222 Q HA -0.123 4.193 4.340 -0.040 0.000 0.202 222 Q C 2.221 177.896 176.000 -0.542 0.000 0.980 222 Q CA 1.749 57.379 55.803 -0.288 0.000 0.840 222 Q CB -0.024 28.558 28.738 -0.260 0.000 0.898 222 Q HN 0.240 nan 8.270 nan 0.000 0.424 223 V N 0.448 120.033 119.914 -0.548 0.000 2.515 223 V HA -0.212 3.884 4.120 -0.040 0.000 0.250 223 V C 2.049 177.910 176.094 -0.388 0.000 1.058 223 V CA 1.215 63.108 62.300 -0.679 0.000 1.064 223 V CB -0.500 31.099 31.823 -0.374 0.000 0.675 223 V HN 0.242 nan 8.190 nan 0.000 0.461 224 L N -0.425 120.664 121.223 -0.223 0.000 2.291 224 L HA -0.022 4.294 4.340 -0.040 0.000 0.214 224 L C 2.530 179.345 176.870 -0.091 0.000 1.120 224 L CA 1.359 56.135 54.840 -0.107 0.000 0.799 224 L CB -0.477 41.543 42.059 -0.064 0.000 0.925 224 L HN 0.205 nan 8.230 nan 0.000 0.446 225 K N -0.839 119.484 120.400 -0.128 0.000 2.211 225 K HA -0.085 4.211 4.320 -0.040 0.000 0.203 225 K C 2.023 178.605 176.600 -0.031 0.000 1.050 225 K CA 1.014 57.257 56.287 -0.075 0.000 0.945 225 K CB -0.229 32.224 32.500 -0.079 0.000 0.732 225 K HN 0.180 nan 8.250 nan 0.000 0.451 226 F N 1.764 121.487 119.950 -0.379 0.000 2.171 226 F HA -0.086 4.423 4.527 -0.030 0.000 0.300 226 F C 2.094 177.728 175.800 -0.277 0.000 1.090 226 F CA 0.997 58.617 58.000 -0.634 0.000 1.293 226 F CB -0.698 37.493 39.000 -1.348 0.000 1.013 226 F HN -0.022 nan 8.300 nan 0.000 0.486 227 R N -0.010 120.544 120.500 0.090 0.000 2.316 227 R HA -0.065 4.251 4.340 -0.040 0.000 0.202 227 R C 1.770 178.145 176.300 0.125 0.000 1.029 227 R CA 0.450 56.689 56.100 0.232 0.000 1.018 227 R CB -0.152 30.256 30.300 0.181 0.000 0.888 227 R HN 0.258 nan 8.270 nan 0.000 0.471 228 K N 0.217 120.651 120.400 0.056 0.000 2.314 228 K HA 0.112 4.409 4.320 -0.040 0.000 0.198 228 K C 0.599 177.205 176.600 0.009 0.000 1.045 228 K CA 0.028 56.328 56.287 0.020 0.000 0.988 228 K CB 0.229 32.723 32.500 -0.011 0.000 0.783 228 K HN 0.034 nan 8.250 nan 0.000 0.484 229 L N 1.329 122.565 121.223 0.023 0.000 2.473 229 L HA -0.110 4.206 4.340 -0.040 0.000 0.280 229 L C 0.098 176.948 176.870 -0.033 0.000 1.266 229 L CA 0.622 55.466 54.840 0.007 0.000 0.824 229 L CB 0.071 42.181 42.059 0.085 0.000 1.091 229 L HN 0.225 nan 8.230 nan 0.000 0.534 230 N N -0.730 117.944 118.700 -0.043 0.000 2.296 230 N HA 0.241 4.957 4.740 -0.040 0.000 0.294 230 N C -0.047 175.451 175.510 -0.020 0.000 1.033 230 N CA -0.687 52.332 53.050 -0.052 0.000 0.839 230 N CB 1.510 39.997 38.487 0.000 0.000 1.395 230 N HN 0.334 nan 8.380 nan 0.000 0.479 231 F N 0.648 120.626 119.950 0.048 0.000 2.259 231 F HA -0.052 4.429 4.527 -0.077 0.000 0.298 231 F C 1.712 177.507 175.800 -0.008 0.000 1.088 231 F CA 0.344 58.356 58.000 0.020 0.000 1.358 231 F CB -0.305 38.713 39.000 0.031 0.000 1.040 231 F HN 0.496 nan 8.300 nan 0.000 0.505 232 N N 0.562 119.377 118.700 0.191 0.000 2.347 232 N HA 0.226 4.942 4.740 -0.040 0.000 0.253 232 N C 0.491 176.031 175.510 0.051 0.000 1.274 232 N CA 0.198 53.307 53.050 0.099 0.000 0.941 232 N CB 0.687 39.223 38.487 0.083 0.000 1.200 232 N HN 0.090 nan 8.380 nan 0.000 0.514 233 G N -0.991 107.825 108.800 0.026 0.000 2.502 233 G HA2 0.152 4.088 3.960 -0.040 0.000 0.305 233 G HA3 0.152 4.088 3.960 -0.040 0.000 0.305 233 G C -0.509 174.395 174.900 0.007 0.000 1.190 233 G CA -0.578 44.527 45.100 0.008 0.000 0.933 233 G HN 0.731 nan 8.290 nan 0.000 0.503 234 E N -0.679 119.520 120.200 -0.001 0.000 2.413 234 E HA 0.332 4.659 4.350 -0.040 0.000 0.263 234 E C 1.362 177.962 176.600 0.000 0.000 1.015 234 E CA 0.844 57.243 56.400 -0.002 0.000 0.916 234 E CB 0.180 29.876 29.700 -0.007 0.000 0.947 234 E HN 1.038 nan 8.360 nan 0.000 0.440 235 G N 3.275 112.076 108.800 0.002 0.000 2.189 235 G HA2 -0.333 3.604 3.960 -0.040 0.000 0.267 235 G HA3 -0.333 3.604 3.960 -0.040 0.000 0.267 235 G C 0.221 175.125 174.900 0.006 0.000 0.975 235 G CA 0.678 45.780 45.100 0.003 0.000 0.644 235 G HN 0.604 nan 8.290 nan 0.000 0.537 236 E N 0.620 120.825 120.200 0.009 0.000 2.280 236 E HA 0.522 4.848 4.350 -0.040 0.000 0.264 236 E C -2.018 174.594 176.600 0.021 0.000 1.064 236 E CA -1.904 54.504 56.400 0.014 0.000 0.900 236 E CB 0.896 30.607 29.700 0.017 0.000 1.123 236 E HN 0.139 nan 8.360 nan 0.000 0.418 237 P HA -0.005 nan 4.420 nan 0.000 0.268 237 P C -1.130 176.197 177.300 0.044 0.000 1.205 237 P CA 0.251 63.370 63.100 0.031 0.000 0.771 237 P CB 0.444 32.163 31.700 0.032 0.000 0.858 238 E N 2.377 122.602 120.200 0.043 0.000 2.223 238 E HA 0.081 4.407 4.350 -0.040 0.000 0.282 238 E C -0.636 176.006 176.600 0.071 0.000 1.046 238 E CA -0.106 56.323 56.400 0.049 0.000 0.857 238 E CB 0.361 30.082 29.700 0.035 0.000 1.055 238 E HN 0.379 nan 8.360 nan 0.000 0.409 239 E N 4.074 124.333 120.200 0.098 0.000 2.216 239 E HA 0.261 4.587 4.350 -0.040 0.000 0.260 239 E C -0.648 176.008 176.600 0.092 0.000 0.880 239 E CA -0.479 56.007 56.400 0.143 0.000 0.765 239 E CB 1.524 31.369 29.700 0.242 0.000 1.174 239 E HN 0.401 nan 8.360 nan 0.000 0.417 240 L N 2.758 124.004 121.223 0.039 0.000 2.485 240 L HA 0.166 4.482 4.340 -0.040 0.000 0.275 240 L C 0.596 177.241 176.870 -0.374 0.000 1.207 240 L CA 0.114 54.911 54.840 -0.073 0.000 0.855 240 L CB 0.199 42.263 42.059 0.009 0.000 1.114 240 L HN 0.567 nan 8.230 nan 0.000 0.485 241 M N 5.593 124.850 119.600 -0.571 0.000 2.618 241 M HA 0.303 4.759 4.480 -0.040 0.000 0.322 241 M C -0.744 175.348 176.300 -0.348 0.000 1.471 241 M CA -0.249 54.389 55.300 -1.102 0.000 1.450 241 M CB -0.153 32.098 32.600 -0.581 0.000 1.444 241 M HN 0.487 nan 8.290 nan 0.000 0.471 242 V N 0.922 120.656 119.914 -0.301 0.000 3.114 242 V HA 0.557 4.653 4.120 -0.040 0.000 0.308 242 V C -0.463 175.618 176.094 -0.022 0.000 1.168 242 V CA -0.986 61.288 62.300 -0.044 0.000 1.015 242 V CB 1.974 33.887 31.823 0.149 0.000 1.050 242 V HN 0.735 nan 8.190 nan 0.000 0.433 243 D N 2.323 122.737 120.400 0.024 0.000 2.699 243 D HA -0.153 4.463 4.640 -0.040 0.000 0.239 243 D C 0.241 176.340 176.300 -0.335 0.000 1.136 243 D CA 1.365 55.420 54.000 0.092 0.000 0.668 243 D CB -0.894 39.963 40.800 0.095 0.000 1.060 243 D HN 1.074 nan 8.370 nan 0.000 0.429 244 N N 0.288 118.704 118.700 -0.475 0.000 2.758 244 N HA 0.055 4.771 4.740 -0.040 0.000 0.293 244 N C -0.125 175.131 175.510 -0.424 0.000 1.273 244 N CA -0.584 51.770 53.050 -1.160 0.000 1.022 244 N CB -0.399 37.581 38.487 -0.846 0.000 1.334 244 N HN 0.429 nan 8.380 nan 0.000 0.519 245 W N -0.377 120.834 121.300 -0.149 0.000 2.736 245 W HA 0.538 5.173 4.660 -0.041 0.000 0.335 245 W C -0.337 176.323 176.519 0.235 0.000 1.059 245 W CA -1.117 56.310 57.345 0.137 0.000 1.226 245 W CB 0.653 30.167 29.460 0.090 0.000 1.416 245 W HN -0.115 nan 8.180 nan 0.000 0.505 246 R N 4.264 124.992 120.500 0.380 0.000 2.410 246 R HA 0.410 4.726 4.340 -0.040 0.000 0.288 246 R C -2.092 174.352 176.300 0.240 0.000 1.051 246 R CA -1.236 54.965 56.100 0.169 0.000 1.021 246 R CB 1.292 31.699 30.300 0.179 0.000 1.032 246 R HN 0.202 nan 8.270 nan 0.000 0.481 247 P HA 0.131 nan 4.420 nan 0.000 0.277 247 P C -1.136 176.212 177.300 0.079 0.000 1.271 247 P CA -0.439 62.800 63.100 0.232 0.000 0.795 247 P CB 0.666 32.447 31.700 0.136 0.000 1.101 248 A N 1.385 124.237 122.820 0.055 0.000 2.477 248 A HA 0.210 4.506 4.320 -0.040 0.000 0.246 248 A C 0.391 177.953 177.584 -0.037 0.000 1.078 248 A CA -0.017 52.004 52.037 -0.027 0.000 0.770 248 A CB -0.379 18.598 19.000 -0.040 0.000 1.011 248 A HN 0.421 nan 8.150 nan 0.000 0.494 249 Q N 1.108 120.873 119.800 -0.058 0.000 2.248 249 Q HA 0.411 4.727 4.340 -0.040 0.000 0.263 249 Q C -2.523 173.447 176.000 -0.051 0.000 1.007 249 Q CA -2.203 53.575 55.803 -0.042 0.000 0.877 249 Q CB 0.339 29.065 28.738 -0.020 0.000 1.315 249 Q HN 0.448 nan 8.270 nan 0.000 0.454 250 P HA -0.101 nan 4.420 nan 0.000 0.257 250 P C 0.552 177.830 177.300 -0.037 0.000 1.162 250 P CA 0.250 63.329 63.100 -0.035 0.000 0.762 250 P CB 0.313 32.000 31.700 -0.022 0.000 0.753 251 L N 4.398 125.588 121.223 -0.055 0.000 2.156 251 L HA -0.100 4.216 4.340 -0.040 0.000 0.208 251 L C 1.257 178.115 176.870 -0.019 0.000 1.095 251 L CA 1.549 56.349 54.840 -0.067 0.000 0.770 251 L CB -0.595 41.408 42.059 -0.093 0.000 0.914 251 L HN 0.376 nan 8.230 nan 0.000 0.439 252 K N -0.828 119.564 120.400 -0.013 0.000 1.867 252 K HA -0.413 3.883 4.320 -0.040 0.000 0.140 252 K C 0.692 177.299 176.600 0.012 0.000 1.408 252 K CA 1.911 58.201 56.287 0.004 0.000 0.461 252 K CB -1.261 31.249 32.500 0.016 0.000 0.594 252 K HN 0.429 nan 8.250 nan 0.000 0.888 253 N N 1.636 120.352 118.700 0.027 0.000 2.484 253 N HA 0.018 4.734 4.740 -0.040 0.000 0.245 253 N C -0.738 174.798 175.510 0.043 0.000 1.184 253 N CA -0.063 53.005 53.050 0.030 0.000 0.884 253 N CB 0.154 38.659 38.487 0.031 0.000 1.182 253 N HN 0.140 nan 8.380 nan 0.000 0.493 254 R N 0.173 120.699 120.500 0.043 0.000 2.787 254 R HA 0.295 4.611 4.340 -0.040 0.000 0.271 254 R C -0.946 175.385 176.300 0.052 0.000 0.993 254 R CA -0.694 55.449 56.100 0.071 0.000 0.993 254 R CB 1.422 31.791 30.300 0.115 0.000 1.155 254 R HN 0.091 nan 8.270 nan 0.000 0.486 255 Q N 1.540 121.386 119.800 0.077 0.000 2.322 255 Q HA 0.416 4.732 4.340 -0.040 0.000 0.265 255 Q C -1.044 175.019 176.000 0.104 0.000 0.985 255 Q CA -0.236 55.607 55.803 0.066 0.000 0.849 255 Q CB 1.446 30.219 28.738 0.058 0.000 1.274 255 Q HN 0.472 nan 8.270 nan 0.000 0.449 256 I N 3.459 124.075 120.570 0.077 0.000 2.353 256 I HA 0.308 4.454 4.170 -0.040 0.000 0.293 256 I C 0.042 176.247 176.117 0.147 0.000 0.992 256 I CA -0.585 60.798 61.300 0.139 0.000 1.268 256 I CB 1.161 39.197 38.000 0.060 0.000 1.387 256 I HN 0.364 nan 8.210 nan 0.000 0.478 257 K N 4.748 125.259 120.400 0.184 0.000 2.123 257 K HA 0.768 5.064 4.320 -0.040 0.000 0.259 257 K C -0.614 176.040 176.600 0.091 0.000 0.960 257 K CA -0.626 55.717 56.287 0.094 0.000 0.872 257 K CB 2.079 34.604 32.500 0.043 0.000 1.079 257 K HN 0.670 nan 8.250 nan 0.000 0.440 258 A N 0.593 123.364 122.820 -0.081 0.000 2.340 258 A HA 0.320 4.616 4.320 -0.040 0.000 0.331 258 A C 0.631 177.952 177.584 -0.439 0.000 1.140 258 A CA -0.627 51.211 52.037 -0.332 0.000 0.801 258 A CB 1.104 19.763 19.000 -0.567 0.000 1.234 258 A HN 0.779 nan 8.150 nan 0.000 0.469 259 S N 0.478 115.848 115.700 -0.549 0.000 2.524 259 S HA 0.256 4.702 4.470 -0.040 0.000 0.216 259 S C 0.149 174.802 174.600 0.088 0.000 0.987 259 S CA 0.268 58.230 58.200 -0.398 0.000 0.909 259 S CB -0.567 62.144 63.200 -0.814 0.000 0.781 259 S HN 1.102 nan 8.310 nan 0.000 0.521 260 F N 0.257 120.213 119.950 0.010 0.000 2.532 260 F HA 0.913 5.416 4.527 -0.040 0.000 0.321 260 F C -0.255 175.473 175.800 -0.121 0.000 1.089 260 F CA -1.792 56.186 58.000 -0.037 0.000 0.926 260 F CB 1.001 39.902 39.000 -0.165 0.000 1.168 260 F HN -0.269 nan 8.300 nan 0.000 0.459 261 K N 0.000 120.192 120.400 -0.346 0.000 2.780 261 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 261 K CA 0.000 55.994 56.287 -0.488 0.000 0.838 261 K CB 0.000 32.163 32.500 -0.562 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543