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 1ydd_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSRTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.340 175.328 0.021 0.000 0.993 4 H CA 0.000 56.059 56.048 0.018 0.000 1.023 4 H CB 0.000 29.770 29.762 0.013 0.000 1.292 5 W N 1.566 122.954 121.300 0.147 0.000 2.148 5 W HA 0.485 5.127 4.660 -0.029 0.000 0.347 5 W C -0.350 176.154 176.519 -0.025 0.000 1.288 5 W CA 0.445 57.788 57.345 -0.003 0.000 1.252 5 W CB -0.252 29.025 29.460 -0.305 0.000 1.156 5 W HN 0.702 nan 8.180 nan 0.000 0.580 6 G N 1.508 110.433 108.800 0.207 0.000 2.677 6 G HA2 0.436 4.353 3.960 -0.072 0.000 0.283 6 G HA3 0.436 4.353 3.960 -0.072 0.000 0.283 6 G C -1.884 173.021 174.900 0.009 0.000 1.221 6 G CA -0.745 44.338 45.100 -0.029 0.000 0.851 6 G HN 0.452 nan 8.290 nan 0.000 0.504 7 Y N 0.566 120.863 120.300 -0.004 0.000 2.707 7 Y HA 0.476 4.975 4.550 -0.084 0.000 0.249 7 Y C 1.372 177.213 175.900 -0.099 0.000 1.166 7 Y CA -0.324 57.770 58.100 -0.010 0.000 1.184 7 Y CB 0.998 39.444 38.460 -0.024 0.000 1.240 7 Y HN 0.655 nan 8.280 nan 0.000 0.547 8 G N 0.188 108.993 108.800 0.008 0.000 2.547 8 G HA2 0.203 4.120 3.960 -0.072 0.000 0.291 8 G HA3 0.203 4.120 3.960 -0.072 0.000 0.291 8 G C 0.821 175.714 174.900 -0.011 0.000 1.211 8 G CA -0.440 44.661 45.100 0.002 0.000 0.950 8 G HN 0.176 nan 8.290 nan 0.000 0.504 9 K N -1.059 119.337 120.400 -0.007 0.000 2.209 9 K HA -0.099 4.178 4.320 -0.072 0.000 0.204 9 K C 1.592 178.012 176.600 -0.299 0.000 1.048 9 K CA 1.740 57.955 56.287 -0.120 0.000 0.940 9 K CB -0.227 32.199 32.500 -0.123 0.000 0.729 9 K HN 0.612 nan 8.250 nan 0.000 0.451 10 H N -1.153 117.840 119.070 -0.128 0.000 2.586 10 H HA 0.204 4.716 4.556 -0.074 0.000 0.273 10 H C 0.053 175.040 175.328 -0.569 0.000 0.997 10 H CA 0.583 56.440 56.048 -0.320 0.000 1.177 10 H CB 0.416 30.075 29.762 -0.171 0.000 1.471 10 H HN 0.442 nan 8.280 nan 0.000 0.538 11 N N -0.920 117.640 118.700 -0.234 0.000 2.081 11 N HA 0.084 4.781 4.740 -0.072 0.000 0.230 11 N C 0.764 176.372 175.510 0.163 0.000 1.351 11 N CA 0.247 53.260 53.050 -0.062 0.000 0.840 11 N CB -0.168 38.336 38.487 0.028 0.000 1.189 11 N HN 0.130 nan 8.380 nan 0.000 0.503 12 G N 1.561 110.393 108.800 0.053 0.000 2.716 12 G HA2 0.257 4.174 3.960 -0.072 0.000 0.251 12 G HA3 0.257 4.174 3.960 -0.072 0.000 0.251 12 G C -1.420 173.273 174.900 -0.344 0.000 1.224 12 G CA -0.829 44.256 45.100 -0.024 0.000 0.891 12 G HN -0.061 nan 8.290 nan 0.000 0.561 13 P HA -0.163 nan 4.420 nan 0.000 0.217 13 P C 1.765 178.584 177.300 -0.802 0.000 1.148 13 P CA 1.581 63.681 63.100 -1.668 0.000 0.834 13 P CB 0.139 31.105 31.700 -1.223 0.000 0.783 14 E N -1.250 118.727 120.200 -0.371 0.000 2.409 14 E HA -0.207 4.100 4.350 -0.072 0.000 0.198 14 E C 1.180 177.707 176.600 -0.122 0.000 1.024 14 E CA 1.334 57.620 56.400 -0.190 0.000 0.861 14 E CB -1.073 28.521 29.700 -0.176 0.000 0.788 14 E HN 0.491 nan 8.360 nan 0.000 0.521 15 H N -1.794 117.225 119.070 -0.085 0.000 2.874 15 H HA 0.074 4.588 4.556 -0.069 0.000 0.264 15 H C 0.919 176.294 175.328 0.078 0.000 1.007 15 H CA -0.127 55.910 56.048 -0.018 0.000 1.207 15 H CB 0.103 29.881 29.762 0.027 0.000 1.487 15 H HN 0.164 nan 8.280 nan 0.000 0.505 16 W N 1.957 123.313 121.300 0.095 0.000 2.350 16 W HA -0.157 4.461 4.660 -0.069 0.000 0.289 16 W C 2.389 178.969 176.519 0.101 0.000 1.215 16 W CA 1.433 58.846 57.345 0.113 0.000 1.236 16 W CB -1.222 28.264 29.460 0.043 0.000 1.130 16 W HN 0.567 nan 8.180 nan 0.000 0.541 17 H N -0.303 118.927 119.070 0.267 0.000 2.422 17 H HA -0.097 4.416 4.556 -0.071 0.000 0.298 17 H C 1.746 177.126 175.328 0.086 0.000 1.098 17 H CA 2.029 58.168 56.048 0.152 0.000 1.315 17 H CB -0.813 28.991 29.762 0.070 0.000 1.382 17 H HN 0.054 nan 8.280 nan 0.000 0.523 18 K N 0.048 120.188 120.400 -0.432 0.000 2.147 18 K HA -0.099 4.178 4.320 -0.072 0.000 0.205 18 K C 1.226 177.710 176.600 -0.194 0.000 1.049 18 K CA 1.514 57.635 56.287 -0.277 0.000 0.936 18 K CB 0.175 32.499 32.500 -0.293 0.000 0.722 18 K HN 0.509 nan 8.250 nan 0.000 0.446 19 D N -0.705 119.537 120.400 -0.262 0.000 2.379 19 D HA 0.043 4.640 4.640 -0.072 0.000 0.218 19 D C -0.253 175.531 176.300 -0.859 0.000 1.006 19 D CA 0.641 54.266 54.000 -0.625 0.000 0.893 19 D CB 0.518 40.826 40.800 -0.819 0.000 1.019 19 D HN 0.055 nan 8.370 nan 0.000 0.503 20 F N 0.597 120.550 119.950 0.005 0.000 2.564 20 F HA 0.318 4.801 4.527 -0.074 0.000 0.361 20 F C -1.889 173.943 175.800 0.055 0.000 1.161 20 F CA -2.137 55.865 58.000 0.003 0.000 1.198 20 F CB 1.603 40.565 39.000 -0.065 0.000 1.424 20 F HN -0.253 nan 8.300 nan 0.000 0.517 21 P HA -0.261 nan 4.420 nan 0.000 0.218 21 P C 1.991 179.370 177.300 0.132 0.000 1.152 21 P CA 1.470 64.649 63.100 0.130 0.000 0.857 21 P CB 0.372 32.117 31.700 0.075 0.000 0.787 22 I N -1.491 119.159 120.570 0.132 0.000 3.164 22 I HA -0.219 3.908 4.170 -0.072 0.000 0.278 22 I C 1.766 177.953 176.117 0.117 0.000 1.320 22 I CA 0.488 61.851 61.300 0.105 0.000 1.422 22 I CB -0.229 37.823 38.000 0.087 0.000 1.066 22 I HN -0.098 nan 8.210 nan 0.000 0.503 23 A N 1.521 124.439 122.820 0.164 0.000 1.940 23 A HA -0.214 4.063 4.320 -0.072 0.000 0.219 23 A C 1.863 179.510 177.584 0.105 0.000 1.176 23 A CA 1.762 53.904 52.037 0.176 0.000 0.631 23 A CB -0.331 18.832 19.000 0.272 0.000 0.814 23 A HN 0.626 nan 8.150 nan 0.000 0.446 24 K N -0.101 120.346 120.400 0.080 0.000 2.814 24 K HA 0.386 4.663 4.320 -0.072 0.000 0.213 24 K C 0.621 177.241 176.600 0.032 0.000 1.113 24 K CA 0.086 56.390 56.287 0.029 0.000 1.145 24 K CB 0.072 32.561 32.500 -0.019 0.000 0.948 24 K HN 0.214 nan 8.250 nan 0.000 0.464 25 G N 1.026 109.857 108.800 0.052 0.000 2.553 25 G HA2 0.011 3.928 3.960 -0.072 0.000 0.278 25 G HA3 0.011 3.928 3.960 -0.072 0.000 0.278 25 G C 0.336 175.264 174.900 0.048 0.000 1.349 25 G CA -0.385 44.745 45.100 0.050 0.000 1.037 25 G HN 0.136 nan 8.290 nan 0.000 0.508 26 E N -0.517 119.714 120.200 0.050 0.000 2.250 26 E HA -0.015 4.292 4.350 -0.072 0.000 0.192 26 E C 1.527 178.173 176.600 0.076 0.000 0.986 26 E CA 0.451 56.882 56.400 0.053 0.000 0.849 26 E CB 0.186 29.914 29.700 0.047 0.000 0.797 26 E HN 0.630 nan 8.360 nan 0.000 0.482 27 R N 0.787 121.343 120.500 0.094 0.000 2.835 27 R HA 0.297 4.594 4.340 -0.072 0.000 0.290 27 R C -0.210 176.188 176.300 0.162 0.000 1.410 27 R CA -0.430 55.754 56.100 0.139 0.000 1.590 27 R CB 0.415 30.795 30.300 0.134 0.000 1.288 27 R HN -0.234 nan 8.270 nan 0.000 0.637 28 Q N 1.157 121.042 119.800 0.142 0.000 2.259 28 Q HA 0.389 4.686 4.340 -0.072 0.000 0.246 28 Q C -0.459 175.639 176.000 0.164 0.000 0.920 28 Q CA -0.171 55.716 55.803 0.139 0.000 0.895 28 Q CB 2.175 30.968 28.738 0.092 0.000 1.220 28 Q HN 0.515 nan 8.270 nan 0.000 0.439 29 S N 2.076 117.865 115.700 0.147 0.000 2.599 29 S HA 0.690 5.117 4.470 -0.072 0.000 0.294 29 S C -2.443 172.114 174.600 -0.071 0.000 1.094 29 S CA -1.300 56.935 58.200 0.059 0.000 0.931 29 S CB 2.066 65.307 63.200 0.068 0.000 1.093 29 S HN 0.427 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.277 30 P C -0.749 176.386 177.300 -0.275 0.000 1.271 30 P CA -0.442 62.260 63.100 -0.664 0.000 0.795 30 P CB 0.739 31.825 31.700 -1.022 0.000 1.101 31 V N -3.881 115.899 119.914 -0.223 0.000 3.182 31 V HA 0.584 4.661 4.120 -0.072 0.000 0.308 31 V C -0.994 175.042 176.094 -0.098 0.000 1.240 31 V CA -1.060 61.145 62.300 -0.158 0.000 1.063 31 V CB 1.493 33.147 31.823 -0.282 0.000 1.076 31 V HN 0.443 nan 8.190 nan 0.000 0.446 32 D N 0.481 120.808 120.400 -0.122 0.000 2.225 32 D HA 0.481 5.078 4.640 -0.072 0.000 0.248 32 D C -0.431 175.754 176.300 -0.192 0.000 1.096 32 D CA -0.236 53.697 54.000 -0.112 0.000 0.863 32 D CB 1.053 41.795 40.800 -0.097 0.000 1.156 32 D HN 0.668 nan 8.370 nan 0.000 0.450 33 I N 3.473 123.905 120.570 -0.230 0.000 2.291 33 I HA 0.119 4.246 4.170 -0.072 0.000 0.290 33 I C -0.035 175.856 176.117 -0.377 0.000 1.050 33 I CA -0.512 60.542 61.300 -0.411 0.000 1.245 33 I CB 0.919 38.508 38.000 -0.685 0.000 1.405 33 I HN 0.367 nan 8.210 nan 0.000 0.478 34 D N 5.553 125.781 120.400 -0.288 0.000 2.393 34 D HA 0.020 4.617 4.640 -0.072 0.000 0.232 34 D C 1.475 177.644 176.300 -0.220 0.000 1.192 34 D CA -0.203 53.683 54.000 -0.189 0.000 0.882 34 D CB 1.231 41.972 40.800 -0.099 0.000 1.038 34 D HN 0.664 nan 8.370 nan 0.000 0.499 35 T N 1.459 115.847 114.554 -0.276 0.000 2.849 35 T HA -0.210 4.097 4.350 -0.072 0.000 0.270 35 T C 1.403 175.953 174.700 -0.251 0.000 1.066 35 T CA 1.101 63.053 62.100 -0.248 0.000 1.130 35 T CB -0.248 68.487 68.868 -0.222 0.000 0.864 35 T HN 0.465 nan 8.240 nan 0.000 0.481 36 H N 0.107 119.179 119.070 0.002 0.000 2.512 36 H HA 0.200 4.713 4.556 -0.071 0.000 0.279 36 H C 2.121 177.447 175.328 -0.002 0.000 0.999 36 H CA 1.265 57.318 56.048 0.008 0.000 1.283 36 H CB -0.104 29.659 29.762 0.001 0.000 1.421 36 H HN 0.412 nan 8.280 nan 0.000 0.554 37 T N 0.431 115.028 114.554 0.071 0.000 3.051 37 T HA 0.239 4.546 4.350 -0.072 0.000 0.255 37 T C 1.054 175.758 174.700 0.006 0.000 1.085 37 T CA 0.258 62.376 62.100 0.029 0.000 1.109 37 T CB -0.041 68.828 68.868 0.002 0.000 0.921 37 T HN 0.331 nan 8.240 nan 0.000 0.488 38 A N 2.117 124.929 122.820 -0.013 0.000 2.531 38 A HA 0.292 4.569 4.320 -0.072 0.000 0.236 38 A C 0.452 178.056 177.584 0.034 0.000 1.062 38 A CA 0.176 52.218 52.037 0.008 0.000 0.760 38 A CB 0.186 19.203 19.000 0.029 0.000 0.995 38 A HN 0.024 nan 8.150 nan 0.000 0.501 39 K N 2.238 122.659 120.400 0.035 0.000 2.264 39 K HA 0.153 4.430 4.320 -0.072 0.000 0.277 39 K C -1.060 175.542 176.600 0.004 0.000 1.067 39 K CA -0.348 55.956 56.287 0.027 0.000 0.900 39 K CB 0.635 33.142 32.500 0.012 0.000 1.124 39 K HN 0.660 nan 8.250 nan 0.000 0.469 40 Y N 3.643 123.892 120.300 -0.086 0.000 2.650 40 Y HA -0.009 4.498 4.550 -0.072 0.000 0.342 40 Y C -0.242 175.610 175.900 -0.081 0.000 1.110 40 Y CA -0.168 57.852 58.100 -0.133 0.000 1.438 40 Y CB 0.253 38.636 38.460 -0.127 0.000 1.181 40 Y HN 0.423 nan 8.280 nan 0.000 0.526 41 D N 9.335 129.276 120.400 -0.765 0.000 2.414 41 D HA 0.264 4.861 4.640 -0.072 0.000 0.232 41 D C -2.181 173.624 176.300 -0.826 0.000 1.070 41 D CA -2.616 51.013 54.000 -0.618 0.000 0.839 41 D CB 1.843 42.480 40.800 -0.270 0.000 1.079 41 D HN 0.371 nan 8.370 nan 0.000 0.521 42 P HA -0.031 nan 4.420 nan 0.000 0.242 42 P C 0.760 177.955 177.300 -0.175 0.000 1.197 42 P CA 0.371 63.224 63.100 -0.411 0.000 0.765 42 P CB 0.145 31.773 31.700 -0.120 0.000 0.936 43 S N -1.748 113.849 115.700 -0.172 0.000 2.556 43 S HA 0.113 4.540 4.470 -0.072 0.000 0.216 43 S C 0.710 175.274 174.600 -0.059 0.000 0.970 43 S CA -0.307 57.844 58.200 -0.082 0.000 0.912 43 S CB -0.651 62.511 63.200 -0.062 0.000 0.790 43 S HN -0.076 nan 8.310 nan 0.000 0.504 44 L N 3.476 124.644 121.223 -0.091 0.000 2.385 44 L HA 0.384 4.681 4.340 -0.072 0.000 0.281 44 L C 0.200 177.086 176.870 0.027 0.000 1.106 44 L CA 0.114 54.942 54.840 -0.020 0.000 0.856 44 L CB 0.213 42.222 42.059 -0.082 0.000 1.186 44 L HN 0.175 nan 8.230 nan 0.000 0.453 45 K N 6.001 126.434 120.400 0.055 0.000 2.219 45 K HA 0.304 4.580 4.320 -0.072 0.000 0.258 45 K C -2.153 174.514 176.600 0.110 0.000 1.008 45 K CA -1.530 54.789 56.287 0.052 0.000 0.928 45 K CB 0.234 32.748 32.500 0.023 0.000 0.983 45 K HN 0.390 nan 8.250 nan 0.000 0.484 46 P HA 0.040 nan 4.420 nan 0.000 0.272 46 P C -0.341 176.983 177.300 0.041 0.000 1.223 46 P CA -0.035 63.123 63.100 0.098 0.000 0.784 46 P CB 0.545 32.272 31.700 0.045 0.000 0.923 47 L N 1.114 122.344 121.223 0.013 0.000 2.436 47 L HA 0.248 4.545 4.340 -0.072 0.000 0.265 47 L C 0.981 177.775 176.870 -0.126 0.000 1.168 47 L CA 0.161 54.921 54.840 -0.133 0.000 0.815 47 L CB 0.745 42.676 42.059 -0.213 0.000 1.109 47 L HN 0.434 nan 8.230 nan 0.000 0.462 48 S N 2.230 117.828 115.700 -0.171 0.000 2.745 48 S HA 0.433 4.860 4.470 -0.072 0.000 0.283 48 S C -0.900 173.560 174.600 -0.234 0.000 1.170 48 S CA -0.664 57.439 58.200 -0.162 0.000 1.119 48 S CB 0.862 63.990 63.200 -0.119 0.000 1.035 48 S HN 0.249 nan 8.310 nan 0.000 0.483 49 V N 4.944 124.688 119.914 -0.283 0.000 2.333 49 V HA 0.436 4.513 4.120 -0.072 0.000 0.274 49 V C 0.057 175.919 176.094 -0.386 0.000 1.028 49 V CA -0.431 61.577 62.300 -0.487 0.000 0.851 49 V CB 1.205 32.677 31.823 -0.585 0.000 1.000 49 V HN 0.877 nan 8.190 nan 0.000 0.456 50 S N 5.309 120.814 115.700 -0.325 0.000 2.328 50 S HA 0.415 4.842 4.470 -0.072 0.000 0.204 50 S C -0.251 174.374 174.600 0.042 0.000 1.475 50 S CA -0.356 57.770 58.200 -0.123 0.000 1.148 50 S CB -0.011 63.153 63.200 -0.060 0.000 1.077 50 S HN 0.659 nan 8.310 nan 0.000 0.479 51 Y N 1.529 121.820 120.300 -0.014 0.000 2.636 51 Y HA 0.136 4.644 4.550 -0.069 0.000 0.260 51 Y C 1.704 177.612 175.900 0.013 0.000 1.177 51 Y CA -1.647 56.450 58.100 -0.004 0.000 1.209 51 Y CB -0.337 38.117 38.460 -0.009 0.000 1.166 51 Y HN 0.537 nan 8.280 nan 0.000 0.531 52 D N -0.368 120.117 120.400 0.141 0.000 2.178 52 D HA -0.211 4.386 4.640 -0.072 0.000 0.201 52 D C 1.172 177.521 176.300 0.082 0.000 0.980 52 D CA 0.919 54.971 54.000 0.086 0.000 0.842 52 D CB 0.092 40.920 40.800 0.046 0.000 0.948 52 D HN 0.251 nan 8.370 nan 0.000 0.472 53 Q N 0.624 120.479 119.800 0.092 0.000 2.211 53 Q HA 0.393 4.690 4.340 -0.072 0.000 0.231 53 Q C -0.553 175.513 176.000 0.109 0.000 0.865 53 Q CA -0.387 55.465 55.803 0.082 0.000 0.997 53 Q CB 0.340 29.117 28.738 0.064 0.000 1.101 53 Q HN 0.320 nan 8.270 nan 0.000 0.468 54 A N -0.270 122.635 122.820 0.141 0.000 2.407 54 A HA 0.496 4.773 4.320 -0.072 0.000 0.248 54 A C -0.185 177.529 177.584 0.217 0.000 1.082 54 A CA 0.047 52.212 52.037 0.215 0.000 0.785 54 A CB 0.529 19.677 19.000 0.247 0.000 1.020 54 A HN 0.265 nan 8.150 nan 0.000 0.489 55 T N 2.136 116.857 114.554 0.277 0.000 3.068 55 T HA 0.389 4.696 4.350 -0.072 0.000 0.364 55 T C 0.045 174.761 174.700 0.026 0.000 1.161 55 T CA -0.117 62.061 62.100 0.131 0.000 1.155 55 T CB 0.236 69.166 68.868 0.103 0.000 1.060 55 T HN 0.935 nan 8.240 nan 0.000 0.513 56 S N 3.405 118.981 115.700 -0.206 0.000 2.549 56 S HA 0.480 4.907 4.470 -0.072 0.000 0.279 56 S C 0.904 175.350 174.600 -0.258 0.000 1.321 56 S CA -0.735 57.100 58.200 -0.607 0.000 1.054 56 S CB 0.842 63.715 63.200 -0.545 0.000 0.899 56 S HN 0.554 nan 8.310 nan 0.000 0.497 57 L N 1.579 122.665 121.223 -0.228 0.000 2.488 57 L HA 0.382 4.679 4.340 -0.072 0.000 0.186 57 L C 1.076 177.923 176.870 -0.038 0.000 1.124 57 L CA -0.016 54.767 54.840 -0.094 0.000 0.838 57 L CB -0.033 41.990 42.059 -0.060 0.000 1.107 57 L HN 0.842 nan 8.230 nan 0.000 0.494 58 R N -0.552 119.922 120.500 -0.043 0.000 2.831 58 R HA 0.661 4.958 4.340 -0.072 0.000 0.266 58 R C -1.321 174.930 176.300 -0.082 0.000 1.051 58 R CA -0.685 55.410 56.100 -0.008 0.000 0.943 58 R CB 1.966 32.246 30.300 -0.034 0.000 1.228 58 R HN -0.013 nan 8.270 nan 0.000 0.467 59 I N 1.897 122.389 120.570 -0.131 0.000 2.533 59 I HA 0.558 4.685 4.170 -0.072 0.000 0.290 59 I C -1.577 174.446 176.117 -0.156 0.000 1.056 59 I CA -1.248 59.895 61.300 -0.261 0.000 1.057 59 I CB 1.809 39.468 38.000 -0.568 0.000 1.240 59 I HN 0.752 nan 8.210 nan 0.000 0.423 60 L N 4.757 125.920 121.223 -0.100 0.000 2.465 60 L HA 0.665 4.962 4.340 -0.072 0.000 0.257 60 L C -1.723 175.144 176.870 -0.006 0.000 0.988 60 L CA -0.840 53.964 54.840 -0.060 0.000 0.827 60 L CB 1.967 43.996 42.059 -0.051 0.000 1.397 60 L HN 0.511 nan 8.230 nan 0.000 0.410 61 N N 1.791 120.482 118.700 -0.015 0.000 2.437 61 N HA 0.228 4.925 4.740 -0.072 0.000 0.259 61 N C -0.179 175.317 175.510 -0.023 0.000 0.983 61 N CA -0.424 52.637 53.050 0.017 0.000 0.937 61 N CB 1.195 39.680 38.487 -0.005 0.000 1.122 61 N HN 0.888 nan 8.380 nan 0.000 0.499 62 N N 3.193 121.881 118.700 -0.020 0.000 2.299 62 N HA 0.138 4.835 4.740 -0.072 0.000 0.187 62 N C 1.033 176.369 175.510 -0.290 0.000 1.099 62 N CA 0.643 53.642 53.050 -0.084 0.000 0.867 62 N CB 0.036 38.526 38.487 0.006 0.000 0.974 62 N HN 0.682 nan 8.380 nan 0.000 0.477 63 G N -0.440 108.221 108.800 -0.232 0.000 2.179 63 G HA2 -0.251 3.666 3.960 -0.072 0.000 0.220 63 G HA3 -0.251 3.666 3.960 -0.072 0.000 0.220 63 G C 0.540 175.256 174.900 -0.306 0.000 0.990 63 G CA 0.438 45.355 45.100 -0.304 0.000 0.646 63 G HN 0.547 nan 8.290 nan 0.000 0.517 64 H N -0.652 118.512 119.070 0.158 0.000 2.735 64 H HA 0.664 5.217 4.556 -0.005 0.000 0.250 64 H C 1.259 176.725 175.328 0.230 0.000 0.948 64 H CA 1.188 57.402 56.048 0.276 0.000 1.137 64 H CB 0.739 30.631 29.762 0.217 0.000 1.440 64 H HN 1.113 nan 8.280 nan 0.000 0.444 65 A N 0.947 123.904 122.820 0.228 0.000 2.506 65 A HA 0.508 4.785 4.320 -0.072 0.000 0.305 65 A C -1.820 175.895 177.584 0.219 0.000 1.166 65 A CA -0.738 51.401 52.037 0.170 0.000 0.638 65 A CB 0.493 19.512 19.000 0.032 0.000 1.336 65 A HN 0.124 nan 8.150 nan 0.000 0.493 66 F N 0.022 120.075 119.950 0.171 0.000 2.495 66 F HA 0.783 5.255 4.527 -0.092 0.000 0.327 66 F C -0.544 175.287 175.800 0.052 0.000 1.103 66 F CA -0.850 57.167 58.000 0.029 0.000 0.949 66 F CB 1.239 40.186 39.000 -0.088 0.000 1.142 66 F HN 0.506 nan 8.300 nan 0.000 0.457 67 N N 1.819 120.564 118.700 0.075 0.000 2.269 67 N HA 0.628 5.325 4.740 -0.072 0.000 0.304 67 N C -1.780 173.640 175.510 -0.150 0.000 1.072 67 N CA -1.109 51.920 53.050 -0.035 0.000 0.802 67 N CB 2.819 41.297 38.487 -0.016 0.000 1.348 67 N HN 0.447 nan 8.380 nan 0.000 0.484 68 V N 1.901 121.591 119.914 -0.373 0.000 2.347 68 V HA 0.214 4.291 4.120 -0.072 0.000 0.280 68 V C -0.156 175.774 176.094 -0.273 0.000 1.021 68 V CA -0.505 61.482 62.300 -0.522 0.000 0.847 68 V CB 0.941 32.113 31.823 -1.085 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.444 69 E N 3.942 124.030 120.200 -0.186 0.000 2.283 69 E HA 0.645 4.952 4.350 -0.072 0.000 0.271 69 E C -1.350 175.182 176.600 -0.112 0.000 1.031 69 E CA -0.314 56.064 56.400 -0.037 0.000 0.868 69 E CB 1.622 31.298 29.700 -0.039 0.000 1.094 69 E HN 0.482 nan 8.360 nan 0.000 0.401 70 F N 0.254 120.202 119.950 -0.004 0.000 2.620 70 F HA 0.188 4.672 4.527 -0.073 0.000 0.320 70 F C -0.098 175.730 175.800 0.046 0.000 1.069 70 F CA -1.143 56.873 58.000 0.027 0.000 0.953 70 F CB 1.375 40.387 39.000 0.021 0.000 1.322 70 F HN 0.277 nan 8.300 nan 0.000 0.479 71 D N 1.423 121.978 120.400 0.259 0.000 2.365 71 D HA 0.142 4.739 4.640 -0.072 0.000 0.237 71 D C -0.537 175.886 176.300 0.204 0.000 1.190 71 D CA -0.257 53.850 54.000 0.179 0.000 0.867 71 D CB 0.292 41.167 40.800 0.125 0.000 1.050 71 D HN 0.503 nan 8.370 nan 0.000 0.491 72 D N 1.431 121.967 120.400 0.227 0.000 3.008 72 D HA 0.013 4.610 4.640 -0.072 0.000 0.312 72 D C 0.396 176.868 176.300 0.287 0.000 1.361 72 D CA -0.429 53.728 54.000 0.261 0.000 0.858 72 D CB -0.153 40.901 40.800 0.424 0.000 1.098 72 D HN 0.154 nan 8.370 nan 0.000 0.482 73 S N -1.051 114.763 115.700 0.191 0.000 2.535 73 S HA 0.153 4.580 4.470 -0.072 0.000 0.214 73 S C 0.634 175.312 174.600 0.130 0.000 0.980 73 S CA -0.158 58.141 58.200 0.165 0.000 0.907 73 S CB 0.222 63.492 63.200 0.116 0.000 0.790 73 S HN 0.299 nan 8.310 nan 0.000 0.510 74 Q N 0.049 119.911 119.800 0.104 0.000 2.534 74 Q HA 0.333 4.630 4.340 -0.072 0.000 0.290 74 Q C -1.961 174.058 176.000 0.032 0.000 0.991 74 Q CA -0.916 54.925 55.803 0.063 0.000 0.783 74 Q CB 0.969 29.739 28.738 0.053 0.000 1.470 74 Q HN -0.034 nan 8.270 nan 0.000 0.406 75 D N 1.639 122.042 120.400 0.005 0.000 2.662 75 D HA 0.028 4.625 4.640 -0.072 0.000 0.228 75 D C 0.297 176.607 176.300 0.016 0.000 1.093 75 D CA 0.561 54.550 54.000 -0.017 0.000 1.075 75 D CB 0.298 41.079 40.800 -0.031 0.000 1.122 75 D HN 0.273 nan 8.370 nan 0.000 0.475 76 K N 0.229 120.652 120.400 0.037 0.000 2.078 76 K HA 0.162 4.439 4.320 -0.072 0.000 0.203 76 K C 0.684 177.336 176.600 0.086 0.000 1.043 76 K CA 0.454 56.781 56.287 0.066 0.000 0.960 76 K CB 0.486 33.039 32.500 0.089 0.000 0.761 76 K HN 0.138 nan 8.250 nan 0.000 0.448 77 A N 2.104 124.974 122.820 0.082 0.000 2.323 77 A HA 0.468 4.745 4.320 -0.072 0.000 0.305 77 A C -0.429 177.262 177.584 0.178 0.000 1.275 77 A CA -0.663 51.470 52.037 0.160 0.000 0.804 77 A CB 0.717 19.700 19.000 -0.028 0.000 1.152 77 A HN 0.063 nan 8.150 nan 0.000 0.487 78 V N 0.966 120.994 119.914 0.190 0.000 3.074 78 V HA 0.832 4.909 4.120 -0.072 0.000 0.314 78 V C -0.895 175.222 176.094 0.038 0.000 1.117 78 V CA -1.036 61.334 62.300 0.118 0.000 1.014 78 V CB 1.999 33.826 31.823 0.007 0.000 1.057 78 V HN 0.819 nan 8.190 nan 0.000 0.438 79 L N 2.798 123.997 121.223 -0.040 0.000 2.385 79 L HA 0.765 5.062 4.340 -0.072 0.000 0.273 79 L C -0.642 176.129 176.870 -0.164 0.000 0.990 79 L CA -0.434 54.262 54.840 -0.239 0.000 0.821 79 L CB 1.744 43.448 42.059 -0.593 0.000 1.279 79 L HN 1.160 nan 8.230 nan 0.000 0.412 80 K N 2.864 123.156 120.400 -0.180 0.000 2.507 80 K HA 0.847 5.124 4.320 -0.072 0.000 0.284 80 K C -0.159 176.353 176.600 -0.146 0.000 1.038 80 K CA -0.235 55.981 56.287 -0.118 0.000 0.903 80 K CB 1.732 34.196 32.500 -0.061 0.000 1.531 80 K HN 0.706 nan 8.250 nan 0.000 0.430 81 G N -0.423 108.317 108.800 -0.100 0.000 2.584 81 G HA2 0.174 4.091 3.960 -0.072 0.000 0.229 81 G HA3 0.174 4.091 3.960 -0.072 0.000 0.229 81 G C 0.577 175.406 174.900 -0.118 0.000 1.320 81 G CA 0.388 45.435 45.100 -0.087 0.000 0.891 81 G HN 1.815 nan 8.290 nan 0.000 0.573 82 G N -0.575 108.175 108.800 -0.084 0.000 2.582 82 G HA2 -0.026 3.891 3.960 -0.072 0.000 0.288 82 G HA3 -0.026 3.891 3.960 -0.072 0.000 0.288 82 G C -0.352 174.537 174.900 -0.018 0.000 1.247 82 G CA 1.661 46.716 45.100 -0.075 0.000 0.972 82 G HN 1.589 nan 8.290 nan 0.000 0.557 83 P HA 0.227 nan 4.420 nan 0.000 0.249 83 P C 0.630 177.897 177.300 -0.055 0.000 1.229 83 P CA 0.329 63.422 63.100 -0.011 0.000 0.788 83 P CB -0.029 31.692 31.700 0.034 0.000 1.072 84 L N 0.385 121.542 121.223 -0.109 0.000 2.379 84 L HA 0.391 4.688 4.340 -0.072 0.000 0.269 84 L C 0.359 177.241 176.870 0.019 0.000 1.084 84 L CA -0.477 54.319 54.840 -0.074 0.000 0.802 84 L CB 0.525 42.465 42.059 -0.198 0.000 1.175 84 L HN -0.248 nan 8.230 nan 0.000 0.448 85 D N 2.208 122.664 120.400 0.094 0.000 2.414 85 D HA 0.539 5.136 4.640 -0.072 0.000 0.232 85 D C 0.349 176.701 176.300 0.087 0.000 1.070 85 D CA 0.289 54.329 54.000 0.068 0.000 0.839 85 D CB 1.791 42.616 40.800 0.042 0.000 1.079 85 D HN 0.778 nan 8.370 nan 0.000 0.521 86 G N 2.096 110.917 108.800 0.036 0.000 2.631 86 G HA2 -0.136 3.781 3.960 -0.072 0.000 0.504 86 G HA3 -0.136 3.781 3.960 -0.072 0.000 0.504 86 G C -0.531 174.389 174.900 0.033 0.000 1.306 86 G CA -0.936 44.149 45.100 -0.024 0.000 0.897 86 G HN 0.399 nan 8.290 nan 0.000 0.520 87 T N 0.370 114.884 114.554 -0.067 0.000 2.829 87 T HA 0.638 4.945 4.350 -0.072 0.000 0.282 87 T C -1.052 173.564 174.700 -0.140 0.000 0.990 87 T CA -0.071 62.004 62.100 -0.041 0.000 1.028 87 T CB 1.498 70.312 68.868 -0.089 0.000 0.951 87 T HN 0.529 nan 8.240 nan 0.000 0.460 88 Y N 1.324 121.518 120.300 -0.176 0.000 2.350 88 Y HA 0.477 4.983 4.550 -0.073 0.000 0.338 88 Y C 0.697 176.491 175.900 -0.177 0.000 0.961 88 Y CA -1.086 56.902 58.100 -0.186 0.000 1.100 88 Y CB 1.407 39.787 38.460 -0.133 0.000 1.179 88 Y HN 0.370 nan 8.280 nan 0.000 0.454 89 R N 2.731 123.029 120.500 -0.336 0.000 2.312 89 R HA 0.407 4.704 4.340 -0.072 0.000 0.311 89 R C -0.944 175.219 176.300 -0.228 0.000 1.004 89 R CA -1.175 54.721 56.100 -0.341 0.000 0.902 89 R CB 1.371 31.246 30.300 -0.708 0.000 1.073 89 R HN 0.564 nan 8.270 nan 0.000 0.457 90 L N 4.014 125.161 121.223 -0.128 0.000 2.455 90 L HA 0.088 4.384 4.340 -0.072 0.000 0.272 90 L C 0.466 177.253 176.870 -0.138 0.000 1.174 90 L CA 0.873 55.483 54.840 -0.383 0.000 0.869 90 L CB 0.505 42.208 42.059 -0.593 0.000 1.130 90 L HN 0.830 nan 8.230 nan 0.000 0.474 91 I N 2.224 122.783 120.570 -0.017 0.000 3.971 91 I HA 0.207 4.334 4.170 -0.072 0.000 0.303 91 I C -0.114 176.097 176.117 0.156 0.000 1.233 91 I CA 0.186 61.591 61.300 0.176 0.000 1.346 91 I CB 0.237 38.411 38.000 0.290 0.000 1.273 91 I HN 0.930 nan 8.210 nan 0.000 0.448 92 Q N 0.184 120.036 119.800 0.086 0.000 2.804 92 Q HA 0.396 4.693 4.340 -0.072 0.000 0.302 92 Q C -1.346 174.751 176.000 0.162 0.000 0.885 92 Q CA -0.811 55.093 55.803 0.169 0.000 0.759 92 Q CB 1.393 30.196 28.738 0.108 0.000 1.465 92 Q HN 0.124 nan 8.270 nan 0.000 0.432 93 F N -1.383 118.642 119.950 0.125 0.000 2.631 93 F HA 0.914 5.402 4.527 -0.065 0.000 0.308 93 F C -1.116 174.642 175.800 -0.069 0.000 1.097 93 F CA -0.528 57.428 58.000 -0.073 0.000 0.952 93 F CB 1.865 40.795 39.000 -0.117 0.000 1.307 93 F HN 0.923 nan 8.300 nan 0.000 0.450 94 H N -0.546 118.581 119.070 0.096 0.000 2.948 94 H HA 0.652 5.169 4.556 -0.066 0.000 0.315 94 H C -2.310 172.820 175.328 -0.330 0.000 1.360 94 H CA -1.071 54.888 56.048 -0.148 0.000 1.125 94 H CB 1.788 31.490 29.762 -0.100 0.000 1.844 94 H HN 0.649 nan 8.280 nan 0.000 0.529 95 F N -0.224 119.645 119.950 -0.135 0.000 2.611 95 F HA 0.504 4.984 4.527 -0.079 0.000 0.324 95 F C 0.057 175.842 175.800 -0.025 0.000 1.061 95 F CA -0.679 57.329 58.000 0.014 0.000 0.954 95 F CB 1.871 40.974 39.000 0.171 0.000 1.301 95 F HN 0.424 nan 8.300 nan 0.000 0.482 96 H N 0.166 119.566 119.070 0.550 0.000 2.667 96 H HA 0.356 4.872 4.556 -0.066 0.000 0.353 96 H C -1.544 174.111 175.328 0.546 0.000 1.072 96 H CA -0.894 55.362 56.048 0.347 0.000 1.214 96 H CB 2.096 32.035 29.762 0.294 0.000 1.600 96 H HN 0.826 nan 8.280 nan 0.000 0.527 97 W N 1.796 123.352 121.300 0.426 0.000 3.042 97 W HA 0.689 5.295 4.660 -0.091 0.000 0.342 97 W C -0.871 175.876 176.519 0.380 0.000 1.240 97 W CA -1.329 56.237 57.345 0.368 0.000 1.166 97 W CB 0.576 30.278 29.460 0.402 0.000 1.469 97 W HN 0.681 nan 8.180 nan 0.000 0.579 98 G N -0.159 108.936 108.800 0.491 0.000 2.601 98 G HA2 0.429 4.346 3.960 -0.072 0.000 0.317 98 G HA3 0.429 4.346 3.960 -0.072 0.000 0.317 98 G C 0.237 175.380 174.900 0.404 0.000 1.246 98 G CA -0.439 44.907 45.100 0.410 0.000 1.012 98 G HN 0.890 nan 8.290 nan 0.000 0.494 99 S N -1.250 114.640 115.700 0.318 0.000 2.470 99 S HA 0.209 4.636 4.470 -0.072 0.000 0.225 99 S C 0.653 175.370 174.600 0.195 0.000 1.006 99 S CA 0.273 58.624 58.200 0.253 0.000 0.934 99 S CB -0.109 63.216 63.200 0.207 0.000 0.778 99 S HN 0.191 nan 8.310 nan 0.000 0.517 100 L N 1.481 122.814 121.223 0.184 0.000 2.283 100 L HA 0.542 4.838 4.340 -0.072 0.000 0.259 100 L C 0.275 177.210 176.870 0.108 0.000 1.027 100 L CA -0.477 54.438 54.840 0.124 0.000 0.828 100 L CB 1.071 43.192 42.059 0.104 0.000 1.380 100 L HN -0.060 nan 8.230 nan 0.000 0.425 101 D N 0.670 121.110 120.400 0.066 0.000 2.347 101 D HA 0.006 4.603 4.640 -0.072 0.000 0.215 101 D C 1.542 177.854 176.300 0.019 0.000 0.976 101 D CA 0.792 54.820 54.000 0.047 0.000 0.884 101 D CB 0.351 41.166 40.800 0.025 0.000 0.915 101 D HN 0.790 nan 8.370 nan 0.000 0.526 102 G N 0.069 108.873 108.800 0.008 0.000 3.141 102 G HA2 0.062 3.979 3.960 -0.072 0.000 0.218 102 G HA3 0.062 3.979 3.960 -0.072 0.000 0.218 102 G C 0.331 175.188 174.900 -0.072 0.000 1.170 102 G CA -0.179 44.898 45.100 -0.037 0.000 0.769 102 G HN 0.294 nan 8.290 nan 0.000 0.546 103 Q N -2.928 116.837 119.800 -0.058 0.000 2.522 103 Q HA 0.590 4.887 4.340 -0.072 0.000 0.285 103 Q C 0.004 175.885 176.000 -0.199 0.000 0.982 103 Q CA -0.475 55.200 55.803 -0.214 0.000 0.805 103 Q CB 1.452 30.108 28.738 -0.137 0.000 1.457 103 Q HN 0.371 nan 8.270 nan 0.000 0.394 104 G N 0.788 109.237 108.800 -0.586 0.000 3.611 104 G HA2 -0.137 3.780 3.960 -0.072 0.000 0.217 104 G HA3 -0.137 3.780 3.960 -0.072 0.000 0.217 104 G C 0.055 174.870 174.900 -0.141 0.000 1.023 104 G CA 0.106 45.049 45.100 -0.261 0.000 0.887 104 G HN 1.138 nan 8.290 nan 0.000 0.420 105 S N 0.599 116.260 115.700 -0.065 0.000 2.584 105 S HA 0.531 4.958 4.470 -0.072 0.000 0.270 105 S C 0.816 175.436 174.600 0.032 0.000 1.346 105 S CA 0.725 59.027 58.200 0.169 0.000 1.018 105 S CB 2.011 65.471 63.200 0.433 0.000 0.899 105 S HN 0.391 nan 8.310 nan 0.000 0.542 106 E N 0.579 120.867 120.200 0.147 0.000 2.065 106 E HA 0.041 4.348 4.350 -0.072 0.000 0.191 106 E C -0.107 176.471 176.600 -0.037 0.000 0.960 106 E CA 0.425 56.852 56.400 0.045 0.000 0.824 106 E CB -0.144 29.509 29.700 -0.078 0.000 0.793 106 E HN 0.775 nan 8.360 nan 0.000 0.459 107 H N 0.646 119.797 119.070 0.136 0.000 2.629 107 H HA 0.127 4.640 4.556 -0.072 0.000 0.357 107 H C 0.051 175.538 175.328 0.265 0.000 1.121 107 H CA 0.319 56.457 56.048 0.151 0.000 1.406 107 H CB 0.986 30.839 29.762 0.152 0.000 1.456 107 H HN 0.037 nan 8.280 nan 0.000 0.579 108 T N -0.834 113.852 114.554 0.219 0.000 2.924 108 T HA 0.617 4.924 4.350 -0.072 0.000 0.291 108 T C -0.726 173.963 174.700 -0.019 0.000 1.045 108 T CA -1.021 61.116 62.100 0.061 0.000 1.015 108 T CB 1.311 70.159 68.868 -0.034 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.496 109 V N 2.260 122.108 119.914 -0.110 0.000 2.349 109 V HA 0.367 4.444 4.120 -0.072 0.000 0.284 109 V C -0.446 175.561 176.094 -0.146 0.000 1.014 109 V CA -0.633 61.568 62.300 -0.165 0.000 0.826 109 V CB 0.569 32.315 31.823 -0.129 0.000 1.009 109 V HN 1.103 nan 8.190 nan 0.000 0.431 110 D N 4.087 124.395 120.400 -0.154 0.000 2.870 110 D HA -0.165 4.431 4.640 -0.072 0.000 0.228 110 D C 1.029 177.277 176.300 -0.086 0.000 1.147 110 D CA 1.010 54.950 54.000 -0.100 0.000 0.757 110 D CB -0.421 40.335 40.800 -0.074 0.000 1.091 110 D HN 0.792 nan 8.370 nan 0.000 0.429 111 K N -2.301 118.041 120.400 -0.097 0.000 3.512 111 K HA -0.235 4.042 4.320 -0.072 0.000 0.309 111 K C 0.429 176.957 176.600 -0.120 0.000 1.350 111 K CA 1.155 57.389 56.287 -0.088 0.000 0.960 111 K CB -1.318 31.143 32.500 -0.066 0.000 1.290 111 K HN 0.581 nan 8.250 nan 0.000 0.454 112 K N 2.252 122.556 120.400 -0.160 0.000 2.312 112 K HA 0.174 4.451 4.320 -0.072 0.000 0.287 112 K C -0.466 175.954 176.600 -0.300 0.000 1.062 112 K CA -0.125 56.011 56.287 -0.252 0.000 0.934 112 K CB 0.591 32.898 32.500 -0.322 0.000 1.027 112 K HN -0.051 nan 8.250 nan 0.000 0.478 113 K N 3.564 123.782 120.400 -0.304 0.000 2.183 113 K HA 0.188 4.465 4.320 -0.072 0.000 0.274 113 K C -0.935 175.468 176.600 -0.329 0.000 1.009 113 K CA -0.560 55.570 56.287 -0.262 0.000 0.888 113 K CB 0.840 33.181 32.500 -0.264 0.000 1.078 113 K HN 0.408 nan 8.250 nan 0.000 0.459 114 Y N 0.003 120.220 120.300 -0.138 0.000 2.519 114 Y HA 0.207 4.713 4.550 -0.073 0.000 0.324 114 Y C 1.387 177.289 175.900 0.004 0.000 1.214 114 Y CA -0.217 57.854 58.100 -0.048 0.000 1.260 114 Y CB 1.149 39.631 38.460 0.036 0.000 1.311 114 Y HN 0.721 nan 8.280 nan 0.000 0.505 115 A N 1.048 124.010 122.820 0.236 0.000 1.908 115 A HA 0.241 4.518 4.320 -0.072 0.000 0.218 115 A C 0.884 178.617 177.584 0.250 0.000 1.181 115 A CA 2.000 54.143 52.037 0.177 0.000 0.627 115 A CB -0.660 18.419 19.000 0.133 0.000 0.818 115 A HN 0.781 nan 8.150 nan 0.000 0.445 116 A N -2.121 120.895 122.820 0.327 0.000 2.568 116 A HA 0.692 4.969 4.320 -0.072 0.000 0.291 116 A C -0.983 176.853 177.584 0.420 0.000 1.159 116 A CA -0.153 52.138 52.037 0.422 0.000 0.679 116 A CB 0.846 20.136 19.000 0.483 0.000 1.285 116 A HN 0.247 nan 8.150 nan 0.000 0.428 117 E N -0.165 120.288 120.200 0.422 0.000 2.291 117 E HA 0.477 4.784 4.350 -0.072 0.000 0.276 117 E C -2.068 174.575 176.600 0.072 0.000 0.896 117 E CA -0.607 55.923 56.400 0.216 0.000 0.774 117 E CB 1.732 31.509 29.700 0.128 0.000 1.227 117 E HN 0.670 nan 8.360 nan 0.000 0.413 118 L N 4.654 125.847 121.223 -0.049 0.000 2.289 118 L HA 0.428 4.725 4.340 -0.072 0.000 0.285 118 L C -1.443 175.295 176.870 -0.218 0.000 1.049 118 L CA -0.070 54.560 54.840 -0.349 0.000 0.804 118 L CB 0.864 42.736 42.059 -0.313 0.000 1.195 118 L HN 0.640 nan 8.230 nan 0.000 0.428 119 H N 5.445 124.363 119.070 -0.254 0.000 2.708 119 H HA 0.477 4.989 4.556 -0.074 0.000 0.320 119 H C -1.082 174.109 175.328 -0.229 0.000 0.991 119 H CA -0.825 55.128 56.048 -0.157 0.000 1.243 119 H CB 1.313 31.000 29.762 -0.125 0.000 1.446 119 H HN 0.472 nan 8.280 nan 0.000 0.502 120 L N 4.563 125.814 121.223 0.048 0.000 2.262 120 L HA 0.263 4.560 4.340 -0.072 0.000 0.288 120 L C -0.401 176.466 176.870 -0.005 0.000 1.035 120 L CA -0.597 54.250 54.840 0.012 0.000 0.820 120 L CB 1.169 43.268 42.059 0.066 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.862 122.732 119.914 -0.074 0.000 2.439 121 V HA 0.412 4.489 4.120 -0.072 0.000 0.282 121 V C -0.459 175.554 176.094 -0.135 0.000 1.039 121 V CA -0.637 61.675 62.300 0.020 0.000 0.913 121 V CB 0.902 32.829 31.823 0.174 0.000 0.983 121 V HN 0.657 nan 8.190 nan 0.000 0.460 122 H N 3.056 122.220 119.070 0.157 0.000 2.821 122 H HA 0.663 5.177 4.556 -0.069 0.000 0.373 122 H C -0.826 174.738 175.328 0.392 0.000 1.165 122 H CA -0.753 55.410 56.048 0.192 0.000 1.154 122 H CB 1.576 31.403 29.762 0.108 0.000 1.765 122 H HN 0.783 nan 8.280 nan 0.000 0.549 123 W N 0.800 122.333 121.300 0.388 0.000 2.761 123 W HA 0.431 5.047 4.660 -0.073 0.000 0.340 123 W C -0.688 175.823 176.519 -0.012 0.000 1.072 123 W CA -0.911 56.568 57.345 0.223 0.000 1.215 123 W CB 1.002 30.576 29.460 0.190 0.000 1.420 123 W HN 0.472 nan 8.180 nan 0.000 0.519 124 N N 2.970 121.625 118.700 -0.076 0.000 2.416 124 N HA 0.026 4.723 4.740 -0.072 0.000 0.265 124 N C 0.633 176.077 175.510 -0.110 0.000 1.195 124 N CA 0.418 53.091 53.050 -0.628 0.000 0.943 124 N CB 0.737 38.835 38.487 -0.648 0.000 1.115 124 N HN 0.522 nan 8.380 nan 0.000 0.481 128 Y N 1.964 122.293 120.300 0.049 0.000 2.529 128 Y HA 0.273 4.780 4.550 -0.072 0.000 0.290 128 Y C 1.956 177.897 175.900 0.067 0.000 1.177 128 Y CA 1.024 59.151 58.100 0.045 0.000 1.305 128 Y CB 0.568 39.035 38.460 0.011 0.000 1.047 128 Y HN 0.502 nan 8.280 nan 0.000 0.522 129 G N 0.487 109.444 108.800 0.261 0.000 3.329 129 G HA2 -0.351 3.566 3.960 -0.072 0.000 0.220 129 G HA3 -0.351 3.566 3.960 -0.072 0.000 0.220 129 G C -0.074 174.867 174.900 0.070 0.000 1.358 129 G CA 0.539 45.755 45.100 0.194 0.000 0.856 129 G HN 0.511 nan 8.290 nan 0.000 0.551 130 D N -1.466 118.814 120.400 -0.199 0.000 2.552 130 D HA 0.616 5.213 4.640 -0.072 0.000 0.239 130 D C 0.657 176.493 176.300 -0.774 0.000 1.139 130 D CA -0.443 53.190 54.000 -0.611 0.000 0.914 130 D CB 0.346 40.974 40.800 -0.287 0.000 1.461 130 D HN 0.248 nan 8.370 nan 0.000 0.462 131 F N 1.004 120.247 119.950 -1.178 0.000 2.161 131 F HA 0.040 4.528 4.527 -0.066 0.000 0.300 131 F C 2.134 177.719 175.800 -0.359 0.000 1.089 131 F CA 2.370 59.873 58.000 -0.827 0.000 1.282 131 F CB -0.330 38.258 39.000 -0.687 0.000 1.010 131 F HN 0.527 nan 8.300 nan 0.000 0.485 132 G N 0.387 109.107 108.800 -0.133 0.000 2.418 132 G HA2 -0.240 3.677 3.960 -0.072 0.000 0.217 132 G HA3 -0.240 3.677 3.960 -0.072 0.000 0.217 132 G C 1.735 176.522 174.900 -0.188 0.000 1.158 132 G CA 0.745 45.784 45.100 -0.102 0.000 0.771 132 G HN 0.198 nan 8.290 nan 0.000 0.545 133 K N 0.972 121.256 120.400 -0.193 0.000 2.103 133 K HA 0.150 4.427 4.320 -0.072 0.000 0.204 133 K C 2.851 179.285 176.600 -0.278 0.000 1.052 133 K CA 1.034 57.220 56.287 -0.169 0.000 0.945 133 K CB -0.853 31.608 32.500 -0.065 0.000 0.722 133 K HN 0.251 nan 8.250 nan 0.000 0.443 134 A N 1.665 124.308 122.820 -0.296 0.000 1.940 134 A HA -0.132 4.145 4.320 -0.072 0.000 0.219 134 A C 2.122 179.449 177.584 -0.427 0.000 1.176 134 A CA 1.911 53.747 52.037 -0.334 0.000 0.631 134 A CB -0.806 18.087 19.000 -0.178 0.000 0.814 134 A HN 0.167 nan 8.150 nan 0.000 0.446 135 V N -3.006 116.630 119.914 -0.462 0.000 3.623 135 V HA 0.016 4.093 4.120 -0.072 0.000 0.274 135 V C 1.192 177.136 176.094 -0.250 0.000 1.244 135 V CA 1.415 63.498 62.300 -0.362 0.000 1.182 135 V CB -0.897 30.700 31.823 -0.377 0.000 0.925 135 V HN 0.602 nan 8.190 nan 0.000 0.462 136 Q N -0.393 119.238 119.800 -0.280 0.000 2.217 136 Q HA 0.275 4.572 4.340 -0.072 0.000 0.217 136 Q C 0.090 175.940 176.000 -0.251 0.000 0.844 136 Q CA -0.010 55.660 55.803 -0.222 0.000 0.957 136 Q CB 0.677 29.297 28.738 -0.197 0.000 1.127 136 Q HN 0.658 nan 8.270 nan 0.000 0.503 137 Q N 0.059 119.650 119.800 -0.349 0.000 2.351 137 Q HA 0.244 4.541 4.340 -0.072 0.000 0.273 137 Q C -1.992 173.904 176.000 -0.174 0.000 1.077 137 Q CA -2.002 53.601 55.803 -0.333 0.000 0.843 137 Q CB 1.368 29.678 28.738 -0.712 0.000 1.367 137 Q HN -0.093 nan 8.270 nan 0.000 0.449 138 P HA -0.119 nan 4.420 nan 0.000 0.221 138 P C 0.087 177.393 177.300 0.011 0.000 1.150 138 P CA 1.312 64.398 63.100 -0.022 0.000 0.800 138 P CB 0.345 32.048 31.700 0.005 0.000 0.787 139 D N -1.345 119.085 120.400 0.049 0.000 2.670 139 D HA 0.163 4.760 4.640 -0.072 0.000 0.255 139 D C 1.631 178.071 176.300 0.233 0.000 1.286 139 D CA -0.529 53.563 54.000 0.155 0.000 0.830 139 D CB -0.907 40.017 40.800 0.208 0.000 1.065 139 D HN 0.009 nan 8.370 nan 0.000 0.486 140 G N 0.414 109.245 108.800 0.052 0.000 2.421 140 G HA2 0.001 3.918 3.960 -0.072 0.000 0.216 140 G HA3 0.001 3.918 3.960 -0.072 0.000 0.216 140 G C 0.643 175.650 174.900 0.179 0.000 1.171 140 G CA 0.409 45.512 45.100 0.004 0.000 0.775 140 G HN 0.310 nan 8.290 nan 0.000 0.543 141 L N -0.282 121.039 121.223 0.163 0.000 2.322 141 L HA 0.735 5.032 4.340 -0.072 0.000 0.269 141 L C -0.429 176.500 176.870 0.098 0.000 1.012 141 L CA -1.082 53.882 54.840 0.207 0.000 0.815 141 L CB 2.348 44.414 42.059 0.011 0.000 1.295 141 L HN 0.119 nan 8.230 nan 0.000 0.438 142 A N 1.762 124.568 122.820 -0.023 0.000 2.385 142 A HA 0.723 5.000 4.320 -0.072 0.000 0.290 142 A C -1.148 176.277 177.584 -0.266 0.000 1.094 142 A CA -0.420 51.380 52.037 -0.395 0.000 0.729 142 A CB 1.432 19.856 19.000 -0.959 0.000 1.194 142 A HN 0.331 nan 8.150 nan 0.000 0.442 143 V N 3.490 123.102 119.914 -0.503 0.000 2.448 143 V HA 0.420 4.497 4.120 -0.072 0.000 0.295 143 V C -0.120 175.815 176.094 -0.265 0.000 1.025 143 V CA -0.552 61.470 62.300 -0.465 0.000 0.859 143 V CB 1.689 32.827 31.823 -1.141 0.000 0.988 143 V HN 0.823 nan 8.190 nan 0.000 0.431 144 L N 4.203 125.407 121.223 -0.032 0.000 2.257 144 L HA 0.689 4.986 4.340 -0.072 0.000 0.290 144 L C 0.622 177.578 176.870 0.143 0.000 1.044 144 L CA -0.066 54.788 54.840 0.023 0.000 0.810 144 L CB 1.090 43.173 42.059 0.041 0.000 1.193 144 L HN 0.847 nan 8.230 nan 0.000 0.425 145 G N 5.981 114.886 108.800 0.174 0.000 2.372 145 G HA2 0.641 4.558 3.960 -0.072 0.000 0.323 145 G HA3 0.641 4.558 3.960 -0.072 0.000 0.323 145 G C -0.847 174.006 174.900 -0.078 0.000 1.152 145 G CA -0.395 44.816 45.100 0.184 0.000 0.906 145 G HN 0.543 nan 8.290 nan 0.000 0.460 146 I N 1.626 122.126 120.570 -0.116 0.000 2.499 146 I HA 0.329 4.456 4.170 -0.072 0.000 0.288 146 I C -0.848 175.169 176.117 -0.167 0.000 1.048 146 I CA -0.669 60.542 61.300 -0.148 0.000 1.062 146 I CB 2.114 40.090 38.000 -0.039 0.000 1.238 146 I HN 0.257 nan 8.210 nan 0.000 0.426 147 F N 6.007 125.922 119.950 -0.057 0.000 2.389 147 F HA 0.445 4.929 4.527 -0.072 0.000 0.337 147 F C -0.144 175.600 175.800 -0.094 0.000 1.112 147 F CA -0.475 57.405 58.000 -0.200 0.000 1.192 147 F CB 0.723 39.256 39.000 -0.778 0.000 1.185 147 F HN 0.124 nan 8.300 nan 0.000 0.552 148 L N 3.041 124.402 121.223 0.231 0.000 2.356 148 L HA 0.462 4.759 4.340 -0.072 0.000 0.277 148 L C -0.553 176.467 176.870 0.251 0.000 0.996 148 L CA -0.932 54.035 54.840 0.210 0.000 0.822 148 L CB 1.828 44.020 42.059 0.222 0.000 1.256 148 L HN 0.582 nan 8.230 nan 0.000 0.413 149 K N 1.812 122.336 120.400 0.207 0.000 2.259 149 K HA 0.788 5.065 4.320 -0.072 0.000 0.249 149 K C -1.064 175.597 176.600 0.101 0.000 0.942 149 K CA -0.897 55.515 56.287 0.209 0.000 0.816 149 K CB 1.959 34.601 32.500 0.237 0.000 1.155 149 K HN 0.136 nan 8.250 nan 0.000 0.428 150 V N 2.442 122.397 119.914 0.067 0.000 2.470 150 V HA 0.439 4.516 4.120 -0.072 0.000 0.276 150 V C 0.621 176.728 176.094 0.022 0.000 1.040 150 V CA 0.866 63.179 62.300 0.022 0.000 1.008 150 V CB 0.108 31.934 31.823 0.006 0.000 0.990 150 V HN 1.087 nan 8.190 nan 0.000 0.477 151 G N 3.797 112.604 108.800 0.012 0.000 3.074 151 G HA2 0.218 4.135 3.960 -0.072 0.000 0.127 151 G HA3 0.218 4.135 3.960 -0.072 0.000 0.127 151 G C -0.321 174.582 174.900 0.005 0.000 1.216 151 G CA -0.174 44.934 45.100 0.013 0.000 1.390 151 G HN 0.526 nan 8.290 nan 0.000 0.676 152 S N 0.856 116.563 115.700 0.011 0.000 2.580 152 S HA 0.613 5.040 4.470 -0.072 0.000 0.274 152 S C 0.672 175.276 174.600 0.007 0.000 1.329 152 S CA 0.205 58.410 58.200 0.009 0.000 1.036 152 S CB 1.277 64.485 63.200 0.014 0.000 0.919 152 S HN 1.157 nan 8.310 nan 0.000 0.515 153 A N 2.070 124.892 122.820 0.004 0.000 2.445 153 A HA 0.359 4.636 4.320 -0.072 0.000 0.242 153 A C 0.199 177.796 177.584 0.021 0.000 1.075 153 A CA -0.124 51.915 52.037 0.003 0.000 0.777 153 A CB 0.017 19.019 19.000 0.002 0.000 1.013 153 A HN 0.614 nan 8.150 nan 0.000 0.493 154 K N 2.968 123.386 120.400 0.031 0.000 2.299 154 K HA 0.409 4.686 4.320 -0.072 0.000 0.268 154 K C -2.087 174.559 176.600 0.077 0.000 1.075 154 K CA -2.169 54.154 56.287 0.060 0.000 0.936 154 K CB 0.992 33.542 32.500 0.083 0.000 1.228 154 K HN 0.317 nan 8.250 nan 0.000 0.454 155 P HA -0.161 nan 4.420 nan 0.000 0.214 155 P C 1.017 178.384 177.300 0.112 0.000 1.163 155 P CA 1.374 64.517 63.100 0.072 0.000 0.889 155 P CB 0.093 31.824 31.700 0.050 0.000 0.790 156 G N -0.869 108.002 108.800 0.119 0.000 2.564 156 G HA2 -0.188 3.729 3.960 -0.072 0.000 0.216 156 G HA3 -0.188 3.729 3.960 -0.072 0.000 0.216 156 G C 1.283 176.380 174.900 0.328 0.000 1.124 156 G CA 0.326 45.522 45.100 0.160 0.000 0.764 156 G HN 0.286 nan 8.290 nan 0.000 0.550 157 L N -0.904 120.496 121.223 0.295 0.000 2.590 157 L HA 0.389 4.686 4.340 -0.072 0.000 0.227 157 L C 2.367 179.405 176.870 0.281 0.000 1.099 157 L CA 0.642 55.696 54.840 0.357 0.000 0.872 157 L CB 0.291 42.508 42.059 0.263 0.000 1.088 157 L HN 0.120 nan 8.230 nan 0.000 0.479 158 Q N 0.351 120.279 119.800 0.213 0.000 2.096 158 Q HA -0.237 4.060 4.340 -0.072 0.000 0.204 158 Q C 2.168 178.275 176.000 0.178 0.000 0.982 158 Q CA 1.804 57.696 55.803 0.148 0.000 0.850 158 Q CB -0.135 28.664 28.738 0.102 0.000 0.901 158 Q HN 0.385 nan 8.270 nan 0.000 0.422 159 K N -0.745 119.816 120.400 0.269 0.000 2.059 159 K HA -0.186 4.091 4.320 -0.072 0.000 0.212 159 K C 1.887 178.691 176.600 0.340 0.000 1.050 159 K CA 1.791 58.270 56.287 0.321 0.000 0.927 159 K CB -0.280 32.501 32.500 0.468 0.000 0.714 159 K HN 0.157 nan 8.250 nan 0.000 0.447 160 V N 0.560 120.659 119.914 0.308 0.000 2.261 160 V HA -0.231 3.846 4.120 -0.072 0.000 0.246 160 V C 2.377 178.416 176.094 -0.092 0.000 1.047 160 V CA 1.509 63.852 62.300 0.071 0.000 1.015 160 V CB -0.272 31.623 31.823 0.119 0.000 0.642 160 V HN 0.128 nan 8.190 nan 0.000 0.446 161 V N 0.277 120.198 119.914 0.012 0.000 2.282 161 V HA -0.291 3.786 4.120 -0.072 0.000 0.249 161 V C 2.159 178.203 176.094 -0.083 0.000 1.057 161 V CA 2.340 64.615 62.300 -0.042 0.000 1.032 161 V CB -0.677 31.157 31.823 0.018 0.000 0.645 161 V HN 0.584 nan 8.190 nan 0.000 0.447 162 D N -0.921 119.468 120.400 -0.018 0.000 2.378 162 D HA -0.080 4.517 4.640 -0.072 0.000 0.222 162 D C 1.642 177.919 176.300 -0.038 0.000 0.980 162 D CA 0.775 54.766 54.000 -0.015 0.000 0.907 162 D CB 0.289 41.109 40.800 0.033 0.000 0.899 162 D HN 0.374 nan 8.370 nan 0.000 0.527 163 V N 0.112 119.975 119.914 -0.085 0.000 3.660 163 V HA 0.076 4.153 4.120 -0.072 0.000 0.276 163 V C 1.964 177.920 176.094 -0.230 0.000 1.317 163 V CA 0.158 62.385 62.300 -0.121 0.000 1.097 163 V CB 0.136 31.910 31.823 -0.082 0.000 0.863 163 V HN 0.116 nan 8.190 nan 0.000 0.438 164 L N -0.281 120.761 121.223 -0.301 0.000 2.191 164 L HA -0.133 4.164 4.340 -0.072 0.000 0.212 164 L C 2.067 178.795 176.870 -0.238 0.000 1.103 164 L CA 1.472 56.083 54.840 -0.381 0.000 0.769 164 L CB -0.451 41.327 42.059 -0.469 0.000 0.908 164 L HN 0.345 nan 8.230 nan 0.000 0.438 165 D N -0.659 119.643 120.400 -0.164 0.000 2.264 165 D HA -0.093 4.504 4.640 -0.072 0.000 0.208 165 D C 2.166 178.407 176.300 -0.099 0.000 0.966 165 D CA 0.855 54.788 54.000 -0.112 0.000 0.864 165 D CB 0.271 41.025 40.800 -0.078 0.000 0.933 165 D HN 0.206 nan 8.370 nan 0.000 0.499 166 S N 0.129 115.763 115.700 -0.111 0.000 2.496 166 S HA 0.033 4.460 4.470 -0.072 0.000 0.224 166 S C 1.602 176.142 174.600 -0.100 0.000 0.996 166 S CA 0.063 58.209 58.200 -0.090 0.000 0.927 166 S CB 0.309 63.461 63.200 -0.080 0.000 0.774 166 S HN 0.443 nan 8.310 nan 0.000 0.524 167 I N -1.360 119.130 120.570 -0.133 0.000 3.083 167 I HA 0.462 4.589 4.170 -0.072 0.000 0.336 167 I C 0.931 176.980 176.117 -0.114 0.000 1.497 167 I CA -0.472 60.753 61.300 -0.125 0.000 0.936 167 I CB 0.378 38.284 38.000 -0.158 0.000 1.671 167 I HN -0.109 nan 8.210 nan 0.000 0.535 168 K N 1.920 122.263 120.400 -0.095 0.000 2.063 168 K HA -0.070 4.207 4.320 -0.072 0.000 0.208 168 K C 0.829 177.398 176.600 -0.052 0.000 1.048 168 K CA 2.089 58.330 56.287 -0.076 0.000 0.928 168 K CB 0.022 32.487 32.500 -0.058 0.000 0.713 168 K HN 0.703 nan 8.250 nan 0.000 0.442 169 T N -1.459 113.069 114.554 -0.044 0.000 2.949 169 T HA 0.239 4.546 4.350 -0.072 0.000 0.287 169 T C -0.618 174.062 174.700 -0.035 0.000 1.034 169 T CA -1.111 60.971 62.100 -0.030 0.000 1.018 169 T CB 1.674 70.528 68.868 -0.024 0.000 1.135 169 T HN 0.102 nan 8.240 nan 0.000 0.532 170 K N 0.088 120.469 120.400 -0.032 0.000 2.447 170 K HA 0.342 4.619 4.320 -0.072 0.000 0.281 170 K C 1.335 177.902 176.600 -0.054 0.000 1.031 170 K CA 1.093 57.350 56.287 -0.051 0.000 1.019 170 K CB -0.620 31.842 32.500 -0.064 0.000 0.918 170 K HN 1.072 nan 8.250 nan 0.000 0.476 171 G N 3.220 111.986 108.800 -0.058 0.000 2.234 171 G HA2 -0.196 3.721 3.960 -0.072 0.000 0.235 171 G HA3 -0.196 3.721 3.960 -0.072 0.000 0.235 171 G C -0.376 174.496 174.900 -0.046 0.000 0.997 171 G CA -0.267 44.802 45.100 -0.051 0.000 0.623 171 G HN 0.545 nan 8.290 nan 0.000 0.514 172 K N 1.698 122.069 120.400 -0.048 0.000 2.350 172 K HA 0.575 4.852 4.320 -0.072 0.000 0.279 172 K C 0.422 176.987 176.600 -0.058 0.000 1.027 172 K CA 0.639 56.896 56.287 -0.051 0.000 0.969 172 K CB 1.396 33.862 32.500 -0.056 0.000 0.954 172 K HN 0.713 nan 8.250 nan 0.000 0.474 173 S N -0.250 115.416 115.700 -0.056 0.000 2.627 173 S HA 0.883 5.310 4.470 -0.072 0.000 0.283 173 S C -1.107 173.459 174.600 -0.057 0.000 1.127 173 S CA -1.104 57.059 58.200 -0.061 0.000 0.863 173 S CB 2.225 65.396 63.200 -0.050 0.000 1.121 173 S HN 0.641 nan 8.310 nan 0.000 0.479 174 A N 0.829 123.615 122.820 -0.057 0.000 2.540 174 A HA 0.621 4.898 4.320 -0.072 0.000 0.297 174 A C -1.393 176.199 177.584 0.014 0.000 1.056 174 A CA -0.845 51.175 52.037 -0.029 0.000 0.700 174 A CB 0.789 19.764 19.000 -0.042 0.000 1.280 174 A HN 0.759 nan 8.150 nan 0.000 0.398 175 D N 0.562 120.981 120.400 0.032 0.000 2.525 175 D HA 0.226 4.823 4.640 -0.072 0.000 0.235 175 D C -0.950 175.438 176.300 0.147 0.000 1.137 175 D CA 1.542 55.573 54.000 0.052 0.000 0.868 175 D CB 0.505 41.318 40.800 0.022 0.000 1.180 175 D HN 0.393 nan 8.370 nan 0.000 0.465 176 F N 1.657 121.554 119.950 -0.088 0.000 2.824 176 F HA 0.062 4.553 4.527 -0.059 0.000 0.368 176 F C -0.110 175.637 175.800 -0.088 0.000 1.398 176 F CA -0.501 57.442 58.000 -0.096 0.000 1.142 176 F CB 0.411 39.320 39.000 -0.151 0.000 1.997 176 F HN 0.111 nan 8.300 nan 0.000 0.598 177 T N -1.276 113.157 114.554 -0.202 0.000 2.902 177 T HA 0.350 4.657 4.350 -0.072 0.000 0.280 177 T C 0.316 174.885 174.700 -0.217 0.000 0.992 177 T CA -0.295 61.701 62.100 -0.173 0.000 1.015 177 T CB 1.078 69.891 68.868 -0.091 0.000 1.044 177 T HN 0.460 nan 8.240 nan 0.000 0.520 178 N N -0.938 117.687 118.700 -0.125 0.000 2.725 178 N HA -0.180 4.517 4.740 -0.072 0.000 0.251 178 N C -1.179 174.279 175.510 -0.087 0.000 1.031 178 N CA 0.468 53.466 53.050 -0.087 0.000 0.720 178 N CB -1.806 36.637 38.487 -0.074 0.000 0.930 178 N HN 0.636 nan 8.380 nan 0.000 0.543 179 F N 1.013 120.837 119.950 -0.210 0.000 2.436 179 F HA 0.451 4.940 4.527 -0.063 0.000 0.340 179 F C -0.173 175.680 175.800 0.089 0.000 1.113 179 F CA -1.165 56.761 58.000 -0.123 0.000 1.022 179 F CB 1.133 40.028 39.000 -0.176 0.000 1.128 179 F HN -0.017 nan 8.300 nan 0.000 0.466 180 D N 8.002 127.946 120.400 -0.759 0.000 2.349 180 D HA 0.331 4.928 4.640 -0.072 0.000 0.232 180 D C -1.925 174.074 176.300 -0.501 0.000 1.071 180 D CA -2.427 51.343 54.000 -0.382 0.000 0.832 180 D CB 2.170 42.829 40.800 -0.236 0.000 1.086 180 D HN 0.249 nan 8.370 nan 0.000 0.504 181 P HA -0.039 nan 4.420 nan 0.000 0.221 181 P C 1.147 178.484 177.300 0.062 0.000 1.150 181 P CA 0.496 63.652 63.100 0.093 0.000 0.800 181 P CB 0.406 32.109 31.700 0.005 0.000 0.787 182 R N -0.197 120.358 120.500 0.092 0.000 2.226 182 R HA -0.092 4.205 4.340 -0.072 0.000 0.246 182 R C 2.361 178.684 176.300 0.039 0.000 1.161 182 R CA 1.462 57.624 56.100 0.104 0.000 0.997 182 R CB -1.255 29.094 30.300 0.081 0.000 0.870 182 R HN 0.258 nan 8.270 nan 0.000 0.465 183 G N -0.009 108.784 108.800 -0.012 0.000 2.848 183 G HA2 -0.067 3.850 3.960 -0.072 0.000 0.208 183 G HA3 -0.067 3.850 3.960 -0.072 0.000 0.208 183 G C 1.126 176.067 174.900 0.068 0.000 1.152 183 G CA 0.078 45.181 45.100 0.005 0.000 0.789 183 G HN 0.185 nan 8.290 nan 0.000 0.531 184 L N -0.197 121.069 121.223 0.073 0.000 2.664 184 L HA 0.393 4.690 4.340 -0.072 0.000 0.233 184 L C 0.492 177.394 176.870 0.054 0.000 1.113 184 L CA -0.169 54.720 54.840 0.082 0.000 0.896 184 L CB 0.200 42.276 42.059 0.028 0.000 1.163 184 L HN 0.039 nan 8.230 nan 0.000 0.497 185 L N 1.692 122.943 121.223 0.047 0.000 2.350 185 L HA 0.346 4.643 4.340 -0.072 0.000 0.275 185 L C -1.857 175.026 176.870 0.021 0.000 1.099 185 L CA -1.807 53.051 54.840 0.030 0.000 0.808 185 L CB 0.436 42.510 42.059 0.026 0.000 1.149 185 L HN -0.138 nan 8.230 nan 0.000 0.442 186 P HA 0.065 nan 4.420 nan 0.000 0.277 186 P C 0.136 177.429 177.300 -0.011 0.000 1.271 186 P CA -0.456 62.647 63.100 0.004 0.000 0.795 186 P CB 0.957 32.657 31.700 -0.001 0.000 1.101 187 E N -0.339 119.851 120.200 -0.016 0.000 2.107 187 E HA -0.052 4.255 4.350 -0.072 0.000 0.191 187 E C 0.282 176.858 176.600 -0.040 0.000 0.982 187 E CA 0.527 56.912 56.400 -0.024 0.000 0.809 187 E CB 0.086 29.772 29.700 -0.023 0.000 0.756 187 E HN 0.326 nan 8.360 nan 0.000 0.459 188 S N -0.103 115.564 115.700 -0.056 0.000 2.508 188 S HA 0.315 4.742 4.470 -0.072 0.000 0.284 188 S C 0.339 174.895 174.600 -0.073 0.000 1.192 188 S CA -0.632 57.521 58.200 -0.078 0.000 1.070 188 S CB 0.983 64.109 63.200 -0.124 0.000 1.004 188 S HN 0.278 nan 8.310 nan 0.000 0.493 189 L N 3.178 124.369 121.223 -0.054 0.000 2.848 189 L HA 0.307 4.604 4.340 -0.072 0.000 0.240 189 L C -0.274 176.628 176.870 0.054 0.000 1.232 189 L CA -0.258 54.575 54.840 -0.012 0.000 1.031 189 L CB -0.134 41.915 42.059 -0.017 0.000 1.338 189 L HN 0.499 nan 8.230 nan 0.000 0.509 190 D N 1.106 121.458 120.400 -0.080 0.000 2.389 190 D HA 0.280 4.877 4.640 -0.072 0.000 0.247 190 D C -0.393 175.820 176.300 -0.145 0.000 1.128 190 D CA 0.554 54.439 54.000 -0.193 0.000 0.884 190 D CB 0.800 41.259 40.800 -0.569 0.000 1.194 190 D HN 0.138 nan 8.370 nan 0.000 0.441 191 Y N -1.134 119.114 120.300 -0.087 0.000 2.689 191 Y HA 0.651 5.159 4.550 -0.071 0.000 0.333 191 Y C -1.462 174.446 175.900 0.014 0.000 1.190 191 Y CA -1.453 56.611 58.100 -0.060 0.000 1.063 191 Y CB 1.123 39.587 38.460 0.006 0.000 1.294 191 Y HN 0.220 nan 8.280 nan 0.000 0.466 192 W N 0.859 122.405 121.300 0.409 0.000 2.689 192 W HA 0.616 5.233 4.660 -0.073 0.000 0.340 192 W C -0.746 176.016 176.519 0.405 0.000 1.060 192 W CA -0.750 56.765 57.345 0.284 0.000 1.218 192 W CB 2.247 31.840 29.460 0.222 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.266 117.166 114.554 0.577 0.000 2.916 193 T HA 0.699 5.006 4.350 -0.072 0.000 0.305 193 T C -1.667 173.297 174.700 0.440 0.000 1.119 193 T CA -0.211 62.156 62.100 0.446 0.000 1.008 193 T CB 1.663 70.753 68.868 0.371 0.000 1.129 193 T HN 0.377 nan 8.240 nan 0.000 0.480 194 Y N 1.209 121.637 120.300 0.213 0.000 2.702 194 Y HA 0.725 5.232 4.550 -0.072 0.000 0.336 194 Y C -3.357 172.666 175.900 0.205 0.000 1.203 194 Y CA -2.375 55.829 58.100 0.173 0.000 1.072 194 Y CB 0.599 39.146 38.460 0.144 0.000 1.327 194 Y HN 0.454 nan 8.280 nan 0.000 0.456 195 P HA 0.525 nan 4.420 nan 0.000 0.292 195 P C -0.395 176.974 177.300 0.114 0.000 1.326 195 P CA 0.291 63.419 63.100 0.047 0.000 0.787 195 P CB 1.577 33.338 31.700 0.102 0.000 0.903 196 G N 1.628 110.472 108.800 0.074 0.000 3.183 196 G HA2 0.688 4.605 3.960 -0.072 0.000 0.247 196 G HA3 0.688 4.605 3.960 -0.072 0.000 0.247 196 G C -0.953 174.093 174.900 0.244 0.000 1.211 196 G CA -0.527 44.734 45.100 0.267 0.000 0.835 196 G HN 0.566 nan 8.290 nan 0.000 0.604 197 S N -1.481 114.433 115.700 0.357 0.000 2.704 197 S HA 0.666 5.093 4.470 -0.072 0.000 0.296 197 S C -0.191 174.620 174.600 0.351 0.000 1.138 197 S CA -0.608 57.742 58.200 0.251 0.000 0.875 197 S CB 1.922 65.226 63.200 0.173 0.000 1.151 197 S HN 0.859 nan 8.310 nan 0.000 0.500 198 R N -0.158 120.451 120.500 0.182 0.000 2.643 198 R HA 0.207 4.503 4.340 -0.072 0.000 0.270 198 R C 0.967 177.402 176.300 0.225 0.000 1.061 198 R CA 0.741 56.956 56.100 0.191 0.000 1.107 198 R CB 0.240 30.580 30.300 0.067 0.000 0.999 198 R HN 0.934 nan 8.270 nan 0.000 0.460 199 T N -1.184 113.548 114.554 0.296 0.000 3.107 199 T HA 0.039 4.346 4.350 -0.072 0.000 0.249 199 T C 0.500 175.339 174.700 0.230 0.000 1.096 199 T CA 0.331 62.589 62.100 0.263 0.000 1.012 199 T CB -0.186 68.828 68.868 0.243 0.000 0.977 199 T HN 0.687 nan 8.240 nan 0.000 0.527 200 T N -1.214 113.333 114.554 -0.013 0.000 2.906 200 T HA 0.628 4.935 4.350 -0.072 0.000 0.295 200 T C -3.403 170.757 174.700 -0.900 0.000 1.061 200 T CA -2.463 59.298 62.100 -0.565 0.000 1.000 200 T CB 1.861 70.518 68.868 -0.351 0.000 1.103 200 T HN -0.237 nan 8.240 nan 0.000 0.486 201 P HA 0.098 nan 4.420 nan 0.000 0.266 201 P C -1.883 174.776 177.300 -1.067 0.000 1.186 201 P CA -0.830 61.247 63.100 -1.705 0.000 0.767 201 P CB -0.090 29.942 31.700 -2.780 0.000 0.820 202 P HA -0.012 nan 4.420 nan 0.000 0.242 202 P C 0.270 177.328 177.300 -0.404 0.000 1.198 202 P CA 0.437 63.134 63.100 -0.671 0.000 0.756 202 P CB -0.380 31.182 31.700 -0.231 0.000 0.911 203 L N -3.370 117.625 121.223 -0.380 0.000 3.858 203 L HA -0.224 4.073 4.340 -0.072 0.000 0.425 203 L C 0.159 177.002 176.870 -0.045 0.000 1.177 203 L CA 0.053 54.802 54.840 -0.153 0.000 0.943 203 L CB -2.321 39.678 42.059 -0.100 0.000 1.861 203 L HN 0.109 nan 8.230 nan 0.000 0.985 204 L N 0.560 121.749 121.223 -0.057 0.000 2.490 204 L HA 0.014 4.311 4.340 -0.072 0.000 0.274 204 L C 1.232 178.103 176.870 0.001 0.000 1.201 204 L CA 0.369 55.192 54.840 -0.028 0.000 0.869 204 L CB 0.095 42.120 42.059 -0.057 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.528 122.735 120.200 0.011 0.000 1.979 205 E HA 0.101 4.408 4.350 -0.072 0.000 0.285 205 E C -0.063 176.537 176.600 -0.000 0.000 1.188 205 E CA -0.270 56.149 56.400 0.031 0.000 1.214 205 E CB 0.107 29.833 29.700 0.044 0.000 1.210 205 E HN 0.666 nan 8.360 nan 0.000 0.477 206 C N 0.628 119.914 119.300 -0.023 0.000 3.559 206 C HA 0.180 4.597 4.460 -0.072 0.000 0.314 206 C C 0.747 175.702 174.990 -0.058 0.000 1.419 206 C CA -0.514 58.470 59.018 -0.056 0.000 1.775 206 C CB -0.163 27.512 27.740 -0.109 0.000 2.430 206 C HN 0.271 nan 8.230 nan 0.000 0.686 207 V N 1.938 121.804 119.914 -0.081 0.000 2.439 207 V HA 0.349 4.426 4.120 -0.072 0.000 0.282 207 V C 0.202 176.166 176.094 -0.217 0.000 1.039 207 V CA 0.454 62.620 62.300 -0.223 0.000 0.913 207 V CB 1.364 32.923 31.823 -0.441 0.000 0.983 207 V HN 0.320 nan 8.190 nan 0.000 0.460 208 T N 4.755 119.145 114.554 -0.273 0.000 2.738 208 T HA 0.302 4.609 4.350 -0.072 0.000 0.298 208 T C -0.518 173.961 174.700 -0.367 0.000 0.962 208 T CA -0.027 61.928 62.100 -0.242 0.000 0.972 208 T CB 0.027 68.764 68.868 -0.220 0.000 0.928 208 T HN 0.580 nan 8.240 nan 0.000 0.474 209 W N 3.574 124.661 121.300 -0.356 0.000 2.315 209 W HA 0.590 5.205 4.660 -0.076 0.000 0.316 209 W C -0.006 176.393 176.519 -0.199 0.000 1.211 209 W CA -0.768 56.374 57.345 -0.339 0.000 1.201 209 W CB 0.633 29.760 29.460 -0.555 0.000 1.184 209 W HN 0.450 nan 8.180 nan 0.000 0.544 210 I N 4.366 125.009 120.570 0.122 0.000 2.493 210 I HA 0.177 4.304 4.170 -0.072 0.000 0.279 210 I C -0.888 175.320 176.117 0.152 0.000 1.045 210 I CA -0.771 60.559 61.300 0.050 0.000 1.106 210 I CB 0.874 38.737 38.000 -0.229 0.000 1.216 210 I HN -0.075 nan 8.210 nan 0.000 0.459 211 V N 6.602 126.671 119.914 0.258 0.000 2.350 211 V HA 0.322 4.398 4.120 -0.072 0.000 0.276 211 V C 0.230 176.497 176.094 0.288 0.000 1.028 211 V CA -0.701 61.719 62.300 0.200 0.000 0.860 211 V CB 1.346 33.273 31.823 0.174 0.000 0.990 211 V HN 0.383 nan 8.190 nan 0.000 0.453 212 L N 4.468 125.770 121.223 0.133 0.000 2.456 212 L HA 0.190 4.487 4.340 -0.072 0.000 0.272 212 L C 1.569 178.512 176.870 0.121 0.000 1.189 212 L CA 0.646 55.538 54.840 0.087 0.000 0.846 212 L CB 0.195 42.265 42.059 0.019 0.000 1.111 212 L HN 0.712 nan 8.230 nan 0.000 0.475 213 K N 1.931 122.254 120.400 -0.128 0.000 2.031 213 K HA -0.057 4.220 4.320 -0.072 0.000 0.205 213 K C 0.496 177.098 176.600 0.002 0.000 1.049 213 K CA 0.712 56.859 56.287 -0.234 0.000 0.939 213 K CB 0.113 32.112 32.500 -0.836 0.000 0.717 213 K HN 0.679 nan 8.250 nan 0.000 0.438 214 E N 2.433 122.596 120.200 -0.062 0.000 2.223 214 E HA 0.123 4.430 4.350 -0.072 0.000 0.282 214 E C -2.337 174.292 176.600 0.049 0.000 1.046 214 E CA -2.609 53.785 56.400 -0.010 0.000 0.857 214 E CB 0.882 30.550 29.700 -0.053 0.000 1.055 214 E HN 0.133 nan 8.360 nan 0.000 0.409 215 P HA 0.165 nan 4.420 nan 0.000 0.276 215 P C -0.403 176.936 177.300 0.065 0.000 1.261 215 P CA -0.212 62.922 63.100 0.057 0.000 0.800 215 P CB 0.585 32.287 31.700 0.003 0.000 1.066 216 I N -2.274 118.343 120.570 0.079 0.000 2.562 216 I HA 0.623 4.750 4.170 -0.072 0.000 0.301 216 I C -0.244 175.927 176.117 0.090 0.000 1.003 216 I CA -0.969 60.378 61.300 0.079 0.000 1.127 216 I CB 2.086 40.137 38.000 0.085 0.000 1.304 216 I HN 0.219 nan 8.210 nan 0.000 0.446 217 S N 4.648 120.391 115.700 0.072 0.000 2.475 217 S HA 0.818 5.245 4.470 -0.072 0.000 0.298 217 S C -0.274 174.352 174.600 0.043 0.000 1.119 217 S CA -0.599 57.638 58.200 0.062 0.000 1.085 217 S CB 1.604 64.836 63.200 0.052 0.000 1.028 217 S HN 0.978 nan 8.310 nan 0.000 0.489 218 V N -0.203 119.722 119.914 0.019 0.000 2.962 218 V HA 0.892 4.969 4.120 -0.072 0.000 0.313 218 V C 0.079 176.145 176.094 -0.046 0.000 1.099 218 V CA -0.782 61.502 62.300 -0.025 0.000 0.971 218 V CB 1.319 33.094 31.823 -0.078 0.000 1.028 218 V HN 1.144 nan 8.190 nan 0.000 0.430 219 S N 1.716 117.381 115.700 -0.059 0.000 2.632 219 S HA 0.294 4.721 4.470 -0.072 0.000 0.267 219 S C 1.342 175.889 174.600 -0.089 0.000 1.276 219 S CA 0.456 58.623 58.200 -0.055 0.000 0.998 219 S CB 1.240 64.416 63.200 -0.041 0.000 0.953 219 S HN 1.321 nan 8.310 nan 0.000 0.547 220 S N 1.074 116.735 115.700 -0.064 0.000 2.374 220 S HA -0.165 4.262 4.470 -0.072 0.000 0.227 220 S C 1.930 176.475 174.600 -0.092 0.000 1.037 220 S CA 1.704 59.863 58.200 -0.068 0.000 1.024 220 S CB -0.796 62.381 63.200 -0.038 0.000 0.861 220 S HN 0.841 nan 8.310 nan 0.000 0.456 221 E N 0.969 121.121 120.200 -0.079 0.000 2.204 221 E HA -0.166 4.141 4.350 -0.072 0.000 0.194 221 E C 2.000 178.527 176.600 -0.122 0.000 0.989 221 E CA 0.847 57.199 56.400 -0.080 0.000 0.824 221 E CB -0.612 29.057 29.700 -0.053 0.000 0.756 221 E HN 0.701 nan 8.360 nan 0.000 0.477 222 Q N 0.735 120.438 119.800 -0.160 0.000 2.049 222 Q HA -0.023 4.274 4.340 -0.072 0.000 0.198 222 Q C 2.466 178.191 176.000 -0.459 0.000 0.971 222 Q CA 1.248 56.907 55.803 -0.239 0.000 0.833 222 Q CB -0.196 28.412 28.738 -0.217 0.000 0.896 222 Q HN 0.138 nan 8.270 nan 0.000 0.434 223 V N 1.241 120.862 119.914 -0.488 0.000 2.427 223 V HA -0.203 3.874 4.120 -0.072 0.000 0.248 223 V C 2.109 177.974 176.094 -0.382 0.000 1.051 223 V CA 1.207 63.110 62.300 -0.662 0.000 1.048 223 V CB -0.300 31.274 31.823 -0.414 0.000 0.666 223 V HN 0.336 nan 8.190 nan 0.000 0.456 224 L N -0.410 120.689 121.223 -0.207 0.000 2.081 224 L HA -0.263 4.034 4.340 -0.072 0.000 0.212 224 L C 2.586 179.403 176.870 -0.089 0.000 1.080 224 L CA 2.025 56.804 54.840 -0.101 0.000 0.754 224 L CB -0.430 41.591 42.059 -0.063 0.000 0.893 224 L HN 0.313 nan 8.230 nan 0.000 0.433 225 K N -1.108 119.223 120.400 -0.115 0.000 2.209 225 K HA -0.156 4.121 4.320 -0.072 0.000 0.204 225 K C 1.940 178.510 176.600 -0.050 0.000 1.048 225 K CA 1.080 57.323 56.287 -0.074 0.000 0.940 225 K CB -0.108 32.349 32.500 -0.072 0.000 0.729 225 K HN 0.084 nan 8.250 nan 0.000 0.451 226 F N 1.347 121.030 119.950 -0.446 0.000 2.102 226 F HA -0.100 4.392 4.527 -0.059 0.000 0.298 226 F C 1.940 177.461 175.800 -0.464 0.000 1.105 226 F CA 1.190 58.723 58.000 -0.778 0.000 1.239 226 F CB -0.576 37.580 39.000 -1.408 0.000 0.991 226 F HN -0.083 nan 8.300 nan 0.000 0.474 227 R N 0.125 120.618 120.500 -0.011 0.000 2.328 227 R HA -0.090 4.207 4.340 -0.072 0.000 0.207 227 R C 1.549 177.929 176.300 0.133 0.000 1.056 227 R CA 0.596 56.833 56.100 0.228 0.000 1.016 227 R CB -0.245 30.171 30.300 0.193 0.000 0.872 227 R HN 0.275 nan 8.270 nan 0.000 0.471 228 K N -0.093 120.333 120.400 0.044 0.000 2.404 228 K HA 0.070 4.347 4.320 -0.072 0.000 0.194 228 K C -0.037 176.558 176.600 -0.008 0.000 1.023 228 K CA -0.106 56.185 56.287 0.008 0.000 1.094 228 K CB 0.315 32.801 32.500 -0.023 0.000 0.841 228 K HN -0.069 nan 8.250 nan 0.000 0.523 229 L N 1.224 122.453 121.223 0.009 0.000 2.474 229 L HA 0.053 4.350 4.340 -0.072 0.000 0.259 229 L C 0.052 176.895 176.870 -0.045 0.000 1.232 229 L CA 0.577 55.410 54.840 -0.012 0.000 0.821 229 L CB 0.204 42.292 42.059 0.047 0.000 1.108 229 L HN 0.074 nan 8.230 nan 0.000 0.495 230 N N -0.312 118.352 118.700 -0.059 0.000 2.238 230 N HA 0.285 4.982 4.740 -0.072 0.000 0.302 230 N C 0.008 175.493 175.510 -0.042 0.000 1.072 230 N CA -0.610 52.406 53.050 -0.057 0.000 0.792 230 N CB 1.556 40.038 38.487 -0.007 0.000 1.425 230 N HN 0.313 nan 8.380 nan 0.000 0.478 231 F N 0.586 120.553 119.950 0.028 0.000 2.187 231 F HA -0.049 4.414 4.527 -0.107 0.000 0.295 231 F C 1.749 177.516 175.800 -0.055 0.000 1.091 231 F CA 0.325 58.316 58.000 -0.015 0.000 1.308 231 F CB -0.277 38.725 39.000 0.003 0.000 1.030 231 F HN 0.508 nan 8.300 nan 0.000 0.487 232 N N 1.043 119.838 118.700 0.158 0.000 2.371 232 N HA 0.102 4.799 4.740 -0.072 0.000 0.243 232 N C 0.346 175.869 175.510 0.022 0.000 1.287 232 N CA 0.469 53.559 53.050 0.067 0.000 0.911 232 N CB 0.669 39.193 38.487 0.061 0.000 1.142 232 N HN 0.131 nan 8.380 nan 0.000 0.451 233 G N -0.494 108.306 108.800 0.000 0.000 2.451 233 G HA2 0.150 4.066 3.960 -0.072 0.000 0.303 233 G HA3 0.150 4.066 3.960 -0.072 0.000 0.303 233 G C -0.315 174.579 174.900 -0.010 0.000 1.166 233 G CA -0.600 44.491 45.100 -0.015 0.000 0.884 233 G HN 0.768 nan 8.290 nan 0.000 0.514 234 E N -0.573 119.618 120.200 -0.016 0.000 2.459 234 E HA 0.261 4.567 4.350 -0.072 0.000 0.264 234 E C 1.447 178.041 176.600 -0.010 0.000 1.055 234 E CA 1.055 57.447 56.400 -0.013 0.000 0.957 234 E CB 0.102 29.791 29.700 -0.018 0.000 0.952 234 E HN 1.086 nan 8.360 nan 0.000 0.448 235 G N 2.664 111.459 108.800 -0.007 0.000 2.155 235 G HA2 -0.307 3.610 3.960 -0.072 0.000 0.257 235 G HA3 -0.307 3.610 3.960 -0.072 0.000 0.257 235 G C -0.157 174.741 174.900 -0.003 0.000 0.983 235 G CA 0.825 45.922 45.100 -0.005 0.000 0.676 235 G HN 0.574 nan 8.290 nan 0.000 0.528 236 E N 0.007 120.207 120.200 0.001 0.000 2.299 236 E HA 0.548 4.855 4.350 -0.072 0.000 0.260 236 E C -2.534 174.073 176.600 0.012 0.000 0.944 236 E CA -2.304 54.099 56.400 0.005 0.000 0.815 236 E CB 1.208 30.912 29.700 0.006 0.000 1.252 236 E HN 0.095 nan 8.360 nan 0.000 0.418 237 P HA -0.006 nan 4.420 nan 0.000 0.268 237 P C -0.878 176.442 177.300 0.034 0.000 1.204 237 P CA 0.083 63.197 63.100 0.022 0.000 0.768 237 P CB 0.426 32.139 31.700 0.021 0.000 0.842 238 E N 1.853 122.074 120.200 0.035 0.000 2.324 238 E HA 0.035 4.341 4.350 -0.072 0.000 0.271 238 E C -0.375 176.267 176.600 0.069 0.000 1.028 238 E CA -0.050 56.377 56.400 0.045 0.000 0.890 238 E CB 0.349 30.069 29.700 0.033 0.000 1.004 238 E HN 0.359 nan 8.360 nan 0.000 0.431 239 E N 5.806 126.064 120.200 0.097 0.000 2.325 239 E HA 0.165 4.472 4.350 -0.072 0.000 0.248 239 E C -0.776 175.905 176.600 0.135 0.000 0.912 239 E CA -0.523 55.975 56.400 0.163 0.000 0.782 239 E CB 0.738 30.585 29.700 0.245 0.000 1.264 239 E HN 0.575 nan 8.360 nan 0.000 0.417 240 L N 4.093 125.366 121.223 0.083 0.000 2.490 240 L HA 0.100 4.397 4.340 -0.072 0.000 0.274 240 L C 0.916 177.623 176.870 -0.271 0.000 1.201 240 L CA 0.526 55.357 54.840 -0.014 0.000 0.869 240 L CB 0.403 42.492 42.059 0.051 0.000 1.123 240 L HN 0.567 nan 8.230 nan 0.000 0.484 241 M N 6.252 125.562 119.600 -0.484 0.000 2.725 241 M HA 0.323 4.760 4.480 -0.072 0.000 0.322 241 M C -0.711 175.391 176.300 -0.331 0.000 1.393 241 M CA -0.351 54.292 55.300 -1.096 0.000 1.452 241 M CB -0.047 32.198 32.600 -0.592 0.000 1.242 241 M HN 0.452 nan 8.290 nan 0.000 0.487 242 V N 0.834 120.557 119.914 -0.318 0.000 3.130 242 V HA 0.578 4.655 4.120 -0.072 0.000 0.310 242 V C -0.496 175.602 176.094 0.007 0.000 1.158 242 V CA -0.903 61.376 62.300 -0.035 0.000 1.029 242 V CB 1.933 33.863 31.823 0.179 0.000 1.057 242 V HN 0.717 nan 8.190 nan 0.000 0.436 243 D N 2.657 123.074 120.400 0.029 0.000 2.735 243 D HA -0.156 4.441 4.640 -0.072 0.000 0.235 243 D C 0.181 176.312 176.300 -0.281 0.000 1.175 243 D CA 1.382 55.419 54.000 0.062 0.000 0.683 243 D CB -0.895 39.939 40.800 0.057 0.000 1.008 243 D HN 1.062 nan 8.370 nan 0.000 0.416 244 N N 0.298 118.766 118.700 -0.388 0.000 2.714 244 N HA 0.062 4.759 4.740 -0.072 0.000 0.298 244 N C -0.113 175.105 175.510 -0.486 0.000 1.298 244 N CA -0.683 51.793 53.050 -0.956 0.000 1.007 244 N CB -0.264 37.813 38.487 -0.683 0.000 1.318 244 N HN 0.459 nan 8.380 nan 0.000 0.516 245 W N -0.280 120.880 121.300 -0.233 0.000 2.781 245 W HA 0.567 5.184 4.660 -0.073 0.000 0.345 245 W C -0.666 176.001 176.519 0.246 0.000 1.085 245 W CA -1.073 56.337 57.345 0.108 0.000 1.198 245 W CB 0.834 30.348 29.460 0.090 0.000 1.423 245 W HN -0.145 nan 8.180 nan 0.000 0.532 246 R N 3.151 123.910 120.500 0.431 0.000 2.346 246 R HA 0.419 4.716 4.340 -0.072 0.000 0.311 246 R C -2.332 174.123 176.300 0.258 0.000 0.983 246 R CA -1.695 54.517 56.100 0.188 0.000 0.880 246 R CB 1.434 31.824 30.300 0.150 0.000 1.100 246 R HN 0.092 nan 8.270 nan 0.000 0.453 247 P HA -0.025 nan 4.420 nan 0.000 0.268 247 P C -0.980 176.364 177.300 0.073 0.000 1.208 247 P CA -0.014 63.205 63.100 0.198 0.000 0.777 247 P CB 0.614 32.358 31.700 0.073 0.000 0.875 248 A N 2.883 125.738 122.820 0.059 0.000 2.462 248 A HA 0.202 4.479 4.320 -0.072 0.000 0.243 248 A C 0.247 177.814 177.584 -0.027 0.000 1.076 248 A CA 0.030 52.054 52.037 -0.022 0.000 0.773 248 A CB -0.221 18.761 19.000 -0.030 0.000 1.010 248 A HN 0.448 nan 8.150 nan 0.000 0.493 249 Q N 0.728 120.503 119.800 -0.042 0.000 2.241 249 Q HA 0.464 4.761 4.340 -0.072 0.000 0.262 249 Q C -2.583 173.396 176.000 -0.035 0.000 1.014 249 Q CA -2.172 53.614 55.803 -0.029 0.000 0.885 249 Q CB 0.304 29.038 28.738 -0.006 0.000 1.311 249 Q HN 0.467 nan 8.270 nan 0.000 0.461 250 P HA -0.023 nan 4.420 nan 0.000 0.263 250 P C 0.588 177.875 177.300 -0.021 0.000 1.195 250 P CA -0.127 62.958 63.100 -0.026 0.000 0.762 250 P CB 0.416 32.105 31.700 -0.018 0.000 0.799 251 L N 4.055 125.254 121.223 -0.041 0.000 2.083 251 L HA -0.112 4.185 4.340 -0.072 0.000 0.209 251 L C 0.671 177.540 176.870 -0.002 0.000 1.083 251 L CA 1.447 56.260 54.840 -0.044 0.000 0.752 251 L CB -1.071 40.942 42.059 -0.077 0.000 0.899 251 L HN 0.433 nan 8.230 nan 0.000 0.433 252 K N 1.175 121.573 120.400 -0.002 0.000 3.653 252 K HA -0.334 3.943 4.320 -0.072 0.000 0.275 252 K C 0.792 177.403 176.600 0.019 0.000 0.962 252 K CA 0.691 56.983 56.287 0.009 0.000 0.773 252 K CB -1.833 30.679 32.500 0.020 0.000 1.463 252 K HN 0.901 nan 8.250 nan 0.000 0.450 253 N N -2.240 116.467 118.700 0.012 0.000 1.771 253 N HA -0.275 4.422 4.740 -0.072 0.000 0.206 253 N C -0.333 175.194 175.510 0.028 0.000 1.497 253 N CA 0.836 53.897 53.050 0.019 0.000 3.964 253 N CB -0.865 37.636 38.487 0.024 0.000 0.727 253 N HN 0.346 nan 8.380 nan 0.000 0.360 254 R N 2.264 122.790 120.500 0.044 0.000 2.598 254 R HA -0.061 4.236 4.340 -0.072 0.000 0.266 254 R C 0.112 176.441 176.300 0.049 0.000 0.977 254 R CA 1.107 57.249 56.100 0.070 0.000 1.097 254 R CB 0.100 30.471 30.300 0.120 0.000 0.911 254 R HN 0.470 nan 8.270 nan 0.000 0.419 255 Q N 2.515 122.356 119.800 0.068 0.000 2.316 255 Q HA 0.332 4.629 4.340 -0.072 0.000 0.264 255 Q C -0.988 175.064 176.000 0.086 0.000 0.987 255 Q CA -0.584 55.250 55.803 0.053 0.000 0.852 255 Q CB 1.170 29.936 28.738 0.046 0.000 1.287 255 Q HN 0.500 nan 8.270 nan 0.000 0.448 256 I N 4.181 124.783 120.570 0.052 0.000 2.304 256 I HA 0.280 4.407 4.170 -0.072 0.000 0.291 256 I C -0.176 176.009 176.117 0.114 0.000 1.018 256 I CA -0.365 60.992 61.300 0.095 0.000 1.260 256 I CB 1.055 39.042 38.000 -0.023 0.000 1.390 256 I HN 0.421 nan 8.210 nan 0.000 0.475 257 K N 4.868 125.363 120.400 0.158 0.000 2.098 257 K HA 0.798 5.075 4.320 -0.072 0.000 0.258 257 K C -0.542 176.135 176.600 0.129 0.000 0.973 257 K CA -0.655 55.689 56.287 0.095 0.000 0.898 257 K CB 1.992 34.520 32.500 0.047 0.000 1.057 257 K HN 0.663 nan 8.250 nan 0.000 0.447 258 A N 0.572 123.373 122.820 -0.032 0.000 2.350 258 A HA 0.295 4.572 4.320 -0.072 0.000 0.324 258 A C 0.484 177.854 177.584 -0.356 0.000 1.118 258 A CA -0.665 51.213 52.037 -0.265 0.000 0.783 258 A CB 1.177 19.895 19.000 -0.469 0.000 1.236 258 A HN 0.752 nan 8.150 nan 0.000 0.457 259 S N 0.705 116.120 115.700 -0.474 0.000 2.593 259 S HA 0.368 4.795 4.470 -0.072 0.000 0.217 259 S C 0.196 174.835 174.600 0.066 0.000 0.966 259 S CA 0.427 58.397 58.200 -0.383 0.000 0.914 259 S CB -0.831 61.848 63.200 -0.868 0.000 0.776 259 S HN 1.263 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.950 119.950 -0.000 0.000 2.286 260 F HA 0.000 4.484 4.527 -0.072 0.000 0.279 260 F CA 0.000 58.011 58.000 0.018 0.000 1.383 260 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574