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 3igp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.711 174.600 0.186 0.000 1.055 2 S CA 0.000 58.284 58.200 0.140 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 H N -0.528 118.592 119.070 0.083 0.000 2.353 3 H HA 0.199 4.725 4.556 -0.049 0.000 0.298 3 H C 1.938 177.253 175.328 -0.023 0.000 1.103 3 H CA 3.505 59.570 56.048 0.029 0.000 1.293 3 H CB -1.219 28.541 29.762 -0.002 0.000 1.372 3 H HN 1.911 nan 8.280 nan 0.000 0.501 4 H N -1.205 117.871 119.070 0.010 0.000 2.575 4 H HA 0.384 4.910 4.556 -0.049 0.000 0.256 4 H C 0.688 176.013 175.328 -0.004 0.000 1.162 4 H CA -0.229 55.787 56.048 -0.053 0.000 0.969 4 H CB -1.045 28.700 29.762 -0.028 0.000 1.796 4 H HN 0.909 nan 8.280 nan 0.000 0.607 5 W N 0.868 122.181 121.300 0.021 0.000 2.137 5 W HA 0.543 5.196 4.660 -0.010 0.000 0.344 5 W C 0.241 176.748 176.519 -0.020 0.000 1.286 5 W CA 0.258 57.596 57.345 -0.011 0.000 1.240 5 W CB 0.354 29.641 29.460 -0.288 0.000 1.141 5 W HN 0.421 nan 8.180 nan 0.000 0.579 6 G N 1.435 110.399 108.800 0.273 0.000 2.726 6 G HA2 0.375 4.306 3.960 -0.049 0.000 0.198 6 G HA3 0.375 4.306 3.960 -0.049 0.000 0.198 6 G C -1.683 173.202 174.900 -0.025 0.000 1.195 6 G CA -0.647 44.424 45.100 -0.050 0.000 0.951 6 G HN 0.466 nan 8.290 nan 0.000 0.532 7 Y N 0.810 121.124 120.300 0.024 0.000 2.675 7 Y HA 0.450 4.962 4.550 -0.062 0.000 0.248 7 Y C 1.550 177.383 175.900 -0.111 0.000 1.161 7 Y CA -0.293 57.799 58.100 -0.013 0.000 1.203 7 Y CB 0.949 39.401 38.460 -0.013 0.000 1.262 7 Y HN 0.659 nan 8.280 nan 0.000 0.544 8 G N 0.371 109.162 108.800 -0.015 0.000 2.588 8 G HA2 0.340 4.270 3.960 -0.049 0.000 0.278 8 G HA3 0.340 4.270 3.960 -0.049 0.000 0.278 8 G C 1.187 176.053 174.900 -0.056 0.000 1.307 8 G CA 0.303 45.385 45.100 -0.029 0.000 1.016 8 G HN 0.224 nan 8.290 nan 0.000 0.503 9 K N -1.586 118.738 120.400 -0.126 0.000 2.211 9 K HA -0.030 4.260 4.320 -0.049 0.000 0.203 9 K C 1.939 178.341 176.600 -0.331 0.000 1.050 9 K CA 2.155 58.282 56.287 -0.266 0.000 0.945 9 K CB -0.674 31.566 32.500 -0.433 0.000 0.732 9 K HN 0.781 nan 8.250 nan 0.000 0.451 10 H N -0.839 118.185 119.070 -0.077 0.000 2.740 10 H HA 0.108 4.633 4.556 -0.051 0.000 0.265 10 H C 0.905 175.897 175.328 -0.560 0.000 0.978 10 H CA 0.454 56.342 56.048 -0.266 0.000 1.198 10 H CB 0.713 30.379 29.762 -0.161 0.000 1.467 10 H HN 0.649 nan 8.280 nan 0.000 0.511 11 N N -0.111 118.493 118.700 -0.160 0.000 2.305 11 N HA 0.116 4.827 4.740 -0.049 0.000 0.248 11 N C 0.488 176.119 175.510 0.202 0.000 1.290 11 N CA 0.085 53.117 53.050 -0.030 0.000 0.873 11 N CB 0.082 38.592 38.487 0.038 0.000 1.261 11 N HN 0.150 nan 8.380 nan 0.000 0.504 12 G N 1.118 109.990 108.800 0.120 0.000 2.563 12 G HA2 0.339 4.270 3.960 -0.049 0.000 0.283 12 G HA3 0.339 4.270 3.960 -0.049 0.000 0.283 12 G C -1.540 172.996 174.900 -0.608 0.000 1.309 12 G CA -1.282 43.773 45.100 -0.074 0.000 1.022 12 G HN -0.090 nan 8.290 nan 0.000 0.501 13 P HA -0.126 nan 4.420 nan 0.000 0.217 13 P C 1.480 178.272 177.300 -0.846 0.000 1.151 13 P CA 1.117 63.164 63.100 -1.756 0.000 0.849 13 P CB 0.243 31.278 31.700 -1.107 0.000 0.787 14 E N -1.945 117.976 120.200 -0.465 0.000 2.478 14 E HA -0.129 4.192 4.350 -0.049 0.000 0.198 14 E C 1.477 177.953 176.600 -0.207 0.000 1.046 14 E CA 0.860 57.082 56.400 -0.296 0.000 0.870 14 E CB -0.651 28.869 29.700 -0.301 0.000 0.818 14 E HN 0.561 nan 8.360 nan 0.000 0.527 15 H N -2.018 117.024 119.070 -0.046 0.000 2.654 15 H HA 0.028 4.555 4.556 -0.047 0.000 0.264 15 H C 1.202 176.653 175.328 0.204 0.000 0.954 15 H CA -0.039 56.067 56.048 0.097 0.000 1.199 15 H CB 0.199 30.023 29.762 0.102 0.000 1.446 15 H HN 0.202 nan 8.280 nan 0.000 0.516 16 W N 1.905 123.309 121.300 0.174 0.000 2.374 16 W HA -0.134 4.497 4.660 -0.048 0.000 0.288 16 W C 2.392 179.004 176.519 0.156 0.000 1.218 16 W CA 1.335 58.776 57.345 0.161 0.000 1.245 16 W CB -1.179 28.302 29.460 0.035 0.000 1.126 16 W HN 0.569 nan 8.180 nan 0.000 0.545 17 H N -0.653 118.593 119.070 0.294 0.000 2.456 17 H HA -0.036 4.491 4.556 -0.049 0.000 0.296 17 H C 1.773 177.169 175.328 0.113 0.000 1.079 17 H CA 1.844 57.998 56.048 0.176 0.000 1.322 17 H CB -0.643 29.172 29.762 0.088 0.000 1.388 17 H HN 0.020 nan 8.280 nan 0.000 0.538 18 K N 0.022 120.072 120.400 -0.584 0.000 2.211 18 K HA -0.088 4.202 4.320 -0.049 0.000 0.203 18 K C 0.939 177.410 176.600 -0.216 0.000 1.050 18 K CA 1.417 57.460 56.287 -0.406 0.000 0.945 18 K CB 0.220 32.519 32.500 -0.336 0.000 0.732 18 K HN 0.554 nan 8.250 nan 0.000 0.451 19 D N -1.037 119.228 120.400 -0.225 0.000 2.423 19 D HA 0.056 4.666 4.640 -0.049 0.000 0.208 19 D C -0.408 175.365 176.300 -0.878 0.000 1.068 19 D CA 0.467 54.144 54.000 -0.538 0.000 0.860 19 D CB 0.622 41.034 40.800 -0.647 0.000 0.992 19 D HN 0.035 nan 8.370 nan 0.000 0.504 20 F N 0.976 120.913 119.950 -0.022 0.000 2.660 20 F HA 0.281 4.778 4.527 -0.050 0.000 0.352 20 F C -1.899 173.922 175.800 0.034 0.000 1.257 20 F CA -1.893 56.091 58.000 -0.026 0.000 1.200 20 F CB 1.641 40.583 39.000 -0.095 0.000 1.473 20 F HN -0.247 nan 8.300 nan 0.000 0.561 21 P HA -0.197 nan 4.420 nan 0.000 0.220 21 P C 1.966 179.346 177.300 0.132 0.000 1.144 21 P CA 1.305 64.482 63.100 0.128 0.000 0.800 21 P CB 0.583 32.324 31.700 0.069 0.000 0.772 22 I N -0.824 119.823 120.570 0.127 0.000 2.850 22 I HA -0.201 3.940 4.170 -0.049 0.000 0.266 22 I C 1.950 178.135 176.117 0.113 0.000 1.257 22 I CA 0.591 61.953 61.300 0.102 0.000 1.465 22 I CB -0.228 37.823 38.000 0.085 0.000 1.091 22 I HN -0.115 nan 8.210 nan 0.000 0.467 23 A N 0.567 123.483 122.820 0.161 0.000 1.997 23 A HA -0.242 4.048 4.320 -0.049 0.000 0.221 23 A C 2.003 179.651 177.584 0.107 0.000 1.172 23 A CA 1.603 53.741 52.037 0.169 0.000 0.645 23 A CB -0.351 18.810 19.000 0.267 0.000 0.813 23 A HN 0.471 nan 8.150 nan 0.000 0.454 24 K N -0.236 120.216 120.400 0.086 0.000 2.570 24 K HA 0.241 4.531 4.320 -0.049 0.000 0.210 24 K C 0.881 177.503 176.600 0.036 0.000 1.048 24 K CA 0.092 56.400 56.287 0.035 0.000 1.167 24 K CB 0.473 32.977 32.500 0.006 0.000 0.892 24 K HN 0.414 nan 8.250 nan 0.000 0.480 25 G N 0.749 109.580 108.800 0.053 0.000 2.535 25 G HA2 0.002 3.933 3.960 -0.049 0.000 0.282 25 G HA3 0.002 3.933 3.960 -0.049 0.000 0.282 25 G C 0.501 175.429 174.900 0.047 0.000 1.350 25 G CA -0.332 44.798 45.100 0.050 0.000 1.039 25 G HN 0.081 nan 8.290 nan 0.000 0.509 26 E N -0.627 119.603 120.200 0.051 0.000 2.447 26 E HA 0.009 4.330 4.350 -0.049 0.000 0.195 26 E C 1.083 177.727 176.600 0.073 0.000 1.028 26 E CA 0.254 56.684 56.400 0.051 0.000 0.876 26 E CB 0.391 30.118 29.700 0.045 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.500 27 R N 0.462 121.018 120.500 0.092 0.000 2.638 27 R HA 0.268 4.579 4.340 -0.049 0.000 0.269 27 R C -0.170 176.230 176.300 0.166 0.000 1.393 27 R CA -0.404 55.779 56.100 0.138 0.000 1.531 27 R CB 0.319 30.703 30.300 0.141 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.877 120.758 119.800 0.135 0.000 2.260 28 Q HA 0.421 4.731 4.340 -0.049 0.000 0.242 28 Q C -0.456 175.632 176.000 0.146 0.000 0.932 28 Q CA -0.202 55.679 55.803 0.129 0.000 0.891 28 Q CB 2.154 30.941 28.738 0.083 0.000 1.222 28 Q HN 0.352 nan 8.270 nan 0.000 0.453 29 S N 2.063 117.840 115.700 0.129 0.000 2.599 29 S HA 0.646 5.086 4.470 -0.049 0.000 0.294 29 S C -2.352 172.203 174.600 -0.075 0.000 1.094 29 S CA -1.136 57.074 58.200 0.016 0.000 0.931 29 S CB 2.055 65.257 63.200 0.004 0.000 1.093 29 S HN 0.440 nan 8.310 nan 0.000 0.488 30 P HA 0.451 nan 4.420 nan 0.000 0.279 30 P C -0.889 176.216 177.300 -0.326 0.000 1.282 30 P CA -0.412 62.312 63.100 -0.627 0.000 0.788 30 P CB 0.487 31.645 31.700 -0.903 0.000 1.139 31 V N -4.346 115.370 119.914 -0.330 0.000 3.102 31 V HA 0.545 4.636 4.120 -0.049 0.000 0.312 31 V C -0.649 175.364 176.094 -0.135 0.000 1.135 31 V CA -1.126 61.040 62.300 -0.223 0.000 1.022 31 V CB 1.421 33.019 31.823 -0.375 0.000 1.056 31 V HN 0.399 nan 8.190 nan 0.000 0.436 32 D N 0.940 121.262 120.400 -0.129 0.000 2.351 32 D HA 0.394 5.005 4.640 -0.049 0.000 0.251 32 D C -0.341 175.855 176.300 -0.173 0.000 1.137 32 D CA 0.009 53.943 54.000 -0.111 0.000 0.879 32 D CB 0.774 41.516 40.800 -0.098 0.000 1.181 32 D HN 0.631 nan 8.370 nan 0.000 0.448 33 I N 3.648 124.095 120.570 -0.205 0.000 2.291 33 I HA 0.117 4.257 4.170 -0.049 0.000 0.290 33 I C 0.244 176.154 176.117 -0.344 0.000 1.050 33 I CA -0.451 60.627 61.300 -0.369 0.000 1.245 33 I CB 0.927 38.548 38.000 -0.630 0.000 1.405 33 I HN 0.356 nan 8.210 nan 0.000 0.478 34 D N 5.744 125.997 120.400 -0.246 0.000 2.365 34 D HA 0.023 4.633 4.640 -0.049 0.000 0.237 34 D C 1.370 177.580 176.300 -0.149 0.000 1.190 34 D CA -0.072 53.840 54.000 -0.147 0.000 0.867 34 D CB 1.312 42.069 40.800 -0.072 0.000 1.050 34 D HN 0.663 nan 8.370 nan 0.000 0.491 35 T N 1.345 115.802 114.554 -0.162 0.000 2.915 35 T HA -0.164 4.157 4.350 -0.049 0.000 0.269 35 T C 1.530 176.162 174.700 -0.113 0.000 1.071 35 T CA 0.929 62.955 62.100 -0.123 0.000 1.132 35 T CB -0.125 68.686 68.868 -0.095 0.000 0.878 35 T HN 0.481 nan 8.240 nan 0.000 0.479 36 H N 0.778 119.872 119.070 0.040 0.000 2.470 36 H HA 0.136 4.663 4.556 -0.049 0.000 0.289 36 H C 2.059 177.402 175.328 0.026 0.000 1.033 36 H CA 1.553 57.626 56.048 0.042 0.000 1.331 36 H CB -0.077 29.701 29.762 0.025 0.000 1.414 36 H HN 0.449 nan 8.280 nan 0.000 0.545 37 T N 0.313 114.924 114.554 0.095 0.000 3.051 37 T HA 0.219 4.540 4.350 -0.049 0.000 0.255 37 T C 1.106 175.825 174.700 0.032 0.000 1.085 37 T CA 0.262 62.392 62.100 0.050 0.000 1.109 37 T CB 0.026 68.906 68.868 0.021 0.000 0.921 37 T HN 0.295 nan 8.240 nan 0.000 0.488 38 A N 2.040 124.875 122.820 0.025 0.000 2.511 38 A HA 0.370 4.661 4.320 -0.049 0.000 0.242 38 A C 0.300 177.919 177.584 0.057 0.000 1.069 38 A CA 0.063 52.133 52.037 0.055 0.000 0.763 38 A CB 0.126 19.201 19.000 0.125 0.000 1.001 38 A HN 0.281 nan 8.150 nan 0.000 0.498 39 K N 2.044 122.468 120.400 0.041 0.000 2.244 39 K HA 0.320 4.610 4.320 -0.049 0.000 0.260 39 K C -1.024 175.571 176.600 -0.010 0.000 0.951 39 K CA -0.642 55.660 56.287 0.024 0.000 0.826 39 K CB 0.876 33.387 32.500 0.018 0.000 1.108 39 K HN 0.693 nan 8.250 nan 0.000 0.433 40 Y N 3.075 123.295 120.300 -0.134 0.000 2.717 40 Y HA -0.036 4.485 4.550 -0.049 0.000 0.330 40 Y C -0.427 175.409 175.900 -0.107 0.000 1.217 40 Y CA 0.410 58.399 58.100 -0.184 0.000 1.506 40 Y CB 0.514 38.872 38.460 -0.170 0.000 1.268 40 Y HN 0.521 nan 8.280 nan 0.000 0.561 41 D N 8.656 128.534 120.400 -0.871 0.000 2.453 41 D HA 0.278 4.889 4.640 -0.049 0.000 0.238 41 D C -2.096 173.646 176.300 -0.930 0.000 1.088 41 D CA -2.434 51.160 54.000 -0.677 0.000 0.854 41 D CB 1.738 42.351 40.800 -0.312 0.000 1.076 41 D HN 0.376 nan 8.370 nan 0.000 0.533 42 P HA -0.086 nan 4.420 nan 0.000 0.226 42 P C 1.061 178.244 177.300 -0.195 0.000 1.153 42 P CA 0.533 63.382 63.100 -0.419 0.000 0.777 42 P CB 0.197 31.815 31.700 -0.137 0.000 0.794 43 S N -0.948 114.646 115.700 -0.177 0.000 2.522 43 S HA 0.012 4.452 4.470 -0.049 0.000 0.227 43 S C 0.965 175.527 174.600 -0.064 0.000 0.986 43 S CA -0.133 58.013 58.200 -0.089 0.000 0.929 43 S CB -1.196 61.963 63.200 -0.068 0.000 0.769 43 S HN 0.045 nan 8.310 nan 0.000 0.529 44 L N 2.731 123.901 121.223 -0.088 0.000 2.462 44 L HA 0.225 4.535 4.340 -0.049 0.000 0.272 44 L C 0.510 177.387 176.870 0.011 0.000 1.166 44 L CA -0.253 54.578 54.840 -0.015 0.000 0.880 44 L CB 0.386 42.440 42.059 -0.008 0.000 1.142 44 L HN 0.130 nan 8.230 nan 0.000 0.473 45 K N 3.768 124.185 120.400 0.029 0.000 2.090 45 K HA 0.414 4.704 4.320 -0.049 0.000 0.250 45 K C -2.237 174.394 176.600 0.052 0.000 1.004 45 K CA -1.947 54.355 56.287 0.025 0.000 0.919 45 K CB 0.160 32.664 32.500 0.006 0.000 1.045 45 K HN 0.211 nan 8.250 nan 0.000 0.471 46 P HA 0.033 nan 4.420 nan 0.000 0.268 46 P C -0.388 176.924 177.300 0.021 0.000 1.205 46 P CA -0.407 62.721 63.100 0.046 0.000 0.771 46 P CB 0.345 32.056 31.700 0.018 0.000 0.858 47 L N 2.661 123.906 121.223 0.037 0.000 2.349 47 L HA 0.409 4.719 4.340 -0.049 0.000 0.275 47 L C 0.147 176.956 176.870 -0.102 0.000 1.115 47 L CA 0.520 55.319 54.840 -0.068 0.000 0.820 47 L CB 0.702 42.705 42.059 -0.095 0.000 1.135 47 L HN 0.255 nan 8.230 nan 0.000 0.445 48 S N 4.168 119.777 115.700 -0.153 0.000 2.733 48 S HA 0.607 5.048 4.470 -0.049 0.000 0.307 48 S C -1.186 173.280 174.600 -0.224 0.000 1.127 48 S CA -0.664 57.445 58.200 -0.152 0.000 1.097 48 S CB 0.633 63.766 63.200 -0.111 0.000 1.003 48 S HN 0.383 nan 8.310 nan 0.000 0.477 49 V N 4.865 124.613 119.914 -0.276 0.000 2.328 49 V HA 0.480 4.571 4.120 -0.049 0.000 0.278 49 V C -0.035 175.820 176.094 -0.399 0.000 1.021 49 V CA -0.591 61.430 62.300 -0.465 0.000 0.838 49 V CB 1.214 32.682 31.823 -0.593 0.000 0.999 49 V HN 0.847 nan 8.190 nan 0.000 0.447 50 S N 4.869 120.393 115.700 -0.294 0.000 2.426 50 S HA 0.442 4.883 4.470 -0.049 0.000 0.236 50 S C -0.264 174.391 174.600 0.091 0.000 1.368 50 S CA -0.371 57.772 58.200 -0.097 0.000 1.154 50 S CB 0.090 63.265 63.200 -0.042 0.000 1.037 50 S HN 0.655 nan 8.310 nan 0.000 0.481 51 Y N 0.734 121.019 120.300 -0.025 0.000 2.555 51 Y HA 0.179 4.702 4.550 -0.046 0.000 0.259 51 Y C 1.669 177.568 175.900 -0.002 0.000 1.179 51 Y CA -1.402 56.686 58.100 -0.021 0.000 1.230 51 Y CB -0.380 38.063 38.460 -0.028 0.000 1.146 51 Y HN 0.464 nan 8.280 nan 0.000 0.526 52 D N 0.118 120.598 120.400 0.133 0.000 2.182 52 D HA -0.153 4.457 4.640 -0.049 0.000 0.201 52 D C 1.319 177.664 176.300 0.075 0.000 0.986 52 D CA 1.519 55.567 54.000 0.079 0.000 0.847 52 D CB 0.395 41.221 40.800 0.044 0.000 0.942 52 D HN 0.123 nan 8.370 nan 0.000 0.467 53 Q N -0.209 119.641 119.800 0.083 0.000 2.188 53 Q HA 0.359 4.670 4.340 -0.049 0.000 0.212 53 Q C -0.160 175.899 176.000 0.099 0.000 0.846 53 Q CA -0.152 55.696 55.803 0.075 0.000 0.989 53 Q CB 0.666 29.439 28.738 0.059 0.000 1.114 53 Q HN 0.276 nan 8.270 nan 0.000 0.488 54 A N 1.174 124.063 122.820 0.116 0.000 2.546 54 A HA 0.202 4.492 4.320 -0.049 0.000 0.243 54 A C 0.098 177.835 177.584 0.254 0.000 1.063 54 A CA 0.581 52.715 52.037 0.162 0.000 0.757 54 A CB 0.163 19.210 19.000 0.077 0.000 0.991 54 A HN 0.086 nan 8.150 nan 0.000 0.503 55 T N 2.850 117.601 114.554 0.328 0.000 2.963 55 T HA 0.426 4.747 4.350 -0.049 0.000 0.343 55 T C 0.358 175.151 174.700 0.154 0.000 1.146 55 T CA 0.006 62.232 62.100 0.210 0.000 1.016 55 T CB 0.325 69.274 68.868 0.134 0.000 1.046 55 T HN 0.938 nan 8.240 nan 0.000 0.496 56 S N 3.289 118.957 115.700 -0.054 0.000 2.592 56 S HA 0.517 4.958 4.470 -0.049 0.000 0.271 56 S C 0.804 175.268 174.600 -0.227 0.000 1.326 56 S CA -0.772 57.127 58.200 -0.503 0.000 1.024 56 S CB 0.888 63.841 63.200 -0.413 0.000 0.921 56 S HN 0.586 nan 8.310 nan 0.000 0.527 57 L N 0.323 121.404 121.223 -0.236 0.000 2.641 57 L HA 0.494 4.805 4.340 -0.049 0.000 0.207 57 L C 1.077 177.922 176.870 -0.042 0.000 1.049 57 L CA -0.031 54.751 54.840 -0.095 0.000 0.866 57 L CB 0.280 42.297 42.059 -0.069 0.000 1.264 57 L HN 0.745 nan 8.230 nan 0.000 0.483 58 R N -0.047 120.419 120.500 -0.057 0.000 2.663 58 R HA 0.517 4.828 4.340 -0.049 0.000 0.267 58 R C -2.073 174.172 176.300 -0.093 0.000 1.038 58 R CA -0.539 55.546 56.100 -0.025 0.000 0.886 58 R CB 2.781 33.054 30.300 -0.046 0.000 1.249 58 R HN 0.013 nan 8.270 nan 0.000 0.463 59 I N 3.790 124.286 120.570 -0.123 0.000 2.465 59 I HA 0.469 4.610 4.170 -0.049 0.000 0.291 59 I C -1.733 174.300 176.117 -0.141 0.000 1.014 59 I CA -1.104 60.048 61.300 -0.246 0.000 1.093 59 I CB 1.713 39.384 38.000 -0.548 0.000 1.267 59 I HN 0.569 nan 8.210 nan 0.000 0.431 60 L N 8.107 129.280 121.223 -0.084 0.000 2.410 60 L HA 0.517 4.827 4.340 -0.049 0.000 0.270 60 L C -1.074 175.810 176.870 0.022 0.000 0.983 60 L CA -0.290 54.527 54.840 -0.038 0.000 0.822 60 L CB 1.639 43.676 42.059 -0.036 0.000 1.285 60 L HN 0.580 nan 8.230 nan 0.000 0.409 61 N N 2.966 121.673 118.700 0.012 0.000 2.437 61 N HA 0.127 4.838 4.740 -0.049 0.000 0.243 61 N C -0.083 175.437 175.510 0.018 0.000 1.041 61 N CA -0.147 52.932 53.050 0.049 0.000 0.940 61 N CB 0.623 39.119 38.487 0.016 0.000 1.133 61 N HN 0.761 nan 8.380 nan 0.000 0.506 62 N N 3.009 121.726 118.700 0.029 0.000 2.268 62 N HA 0.139 4.850 4.740 -0.049 0.000 0.204 62 N C 1.026 176.461 175.510 -0.124 0.000 1.124 62 N CA 0.295 53.337 53.050 -0.014 0.000 0.838 62 N CB -0.010 38.498 38.487 0.036 0.000 0.994 62 N HN 0.616 nan 8.380 nan 0.000 0.489 63 G N -0.350 108.393 108.800 -0.095 0.000 2.179 63 G HA2 -0.313 3.617 3.960 -0.049 0.000 0.260 63 G HA3 -0.313 3.617 3.960 -0.049 0.000 0.260 63 G C 0.613 175.399 174.900 -0.190 0.000 0.977 63 G CA 0.667 45.659 45.100 -0.180 0.000 0.641 63 G HN 0.554 nan 8.290 nan 0.000 0.533 64 H N -0.819 118.359 119.070 0.180 0.000 2.735 64 H HA 0.645 5.206 4.556 0.009 0.000 0.250 64 H C 1.313 176.759 175.328 0.196 0.000 0.948 64 H CA 1.363 57.585 56.048 0.290 0.000 1.137 64 H CB 0.779 30.674 29.762 0.222 0.000 1.440 64 H HN 1.055 nan 8.280 nan 0.000 0.444 65 A N 0.727 123.670 122.820 0.205 0.000 2.594 65 A HA 0.512 4.803 4.320 -0.049 0.000 0.307 65 A C -1.745 175.956 177.584 0.195 0.000 1.203 65 A CA -0.683 51.415 52.037 0.101 0.000 0.644 65 A CB 0.407 19.359 19.000 -0.080 0.000 1.349 65 A HN 0.098 nan 8.150 nan 0.000 0.510 66 F N 0.030 120.078 119.950 0.163 0.000 2.495 66 F HA 0.827 5.312 4.527 -0.070 0.000 0.327 66 F C -0.672 175.141 175.800 0.021 0.000 1.103 66 F CA -1.199 56.816 58.000 0.025 0.000 0.949 66 F CB 1.304 40.256 39.000 -0.081 0.000 1.142 66 F HN 0.264 nan 8.300 nan 0.000 0.457 67 N N 2.267 121.005 118.700 0.062 0.000 2.392 67 N HA 0.441 5.152 4.740 -0.049 0.000 0.283 67 N C -1.280 174.126 175.510 -0.173 0.000 1.003 67 N CA -0.635 52.379 53.050 -0.060 0.000 0.892 67 N CB 2.368 40.828 38.487 -0.045 0.000 1.193 67 N HN 0.539 nan 8.380 nan 0.000 0.487 68 V N 2.297 121.945 119.914 -0.443 0.000 2.364 68 V HA 0.231 4.321 4.120 -0.049 0.000 0.272 68 V C 0.368 176.212 176.094 -0.417 0.000 1.036 68 V CA -0.508 61.419 62.300 -0.622 0.000 0.880 68 V CB 0.564 31.670 31.823 -1.195 0.000 0.991 68 V HN 0.526 nan 8.190 nan 0.000 0.460 69 E N 3.937 123.952 120.200 -0.307 0.000 2.242 69 E HA 0.623 4.943 4.350 -0.049 0.000 0.275 69 E C -1.313 175.104 176.600 -0.305 0.000 1.002 69 E CA -0.376 55.936 56.400 -0.147 0.000 0.841 69 E CB 1.789 31.430 29.700 -0.099 0.000 1.109 69 E HN 0.501 nan 8.360 nan 0.000 0.394 70 F N 0.583 120.528 119.950 -0.009 0.000 2.561 70 F HA 0.174 4.672 4.527 -0.048 0.000 0.321 70 F C 0.192 176.019 175.800 0.045 0.000 1.065 70 F CA -1.084 56.932 58.000 0.027 0.000 0.934 70 F CB 1.338 40.348 39.000 0.017 0.000 1.215 70 F HN 0.301 nan 8.300 nan 0.000 0.471 71 D N 1.698 122.228 120.400 0.217 0.000 2.346 71 D HA 0.071 4.682 4.640 -0.049 0.000 0.260 71 D C -0.134 176.287 176.300 0.201 0.000 1.252 71 D CA -0.061 54.038 54.000 0.166 0.000 0.895 71 D CB 0.370 41.242 40.800 0.120 0.000 1.097 71 D HN 0.515 nan 8.370 nan 0.000 0.489 72 D N 1.129 121.663 120.400 0.225 0.000 2.643 72 D HA -0.034 4.577 4.640 -0.049 0.000 0.244 72 D C 0.739 177.213 176.300 0.290 0.000 1.257 72 D CA -0.245 53.918 54.000 0.271 0.000 0.831 72 D CB -0.349 40.726 40.800 0.457 0.000 1.043 72 D HN 0.198 nan 8.370 nan 0.000 0.488 73 S N -1.095 114.722 115.700 0.194 0.000 2.558 73 S HA 0.069 4.509 4.470 -0.049 0.000 0.217 73 S C 0.659 175.336 174.600 0.128 0.000 0.975 73 S CA -0.025 58.274 58.200 0.166 0.000 0.912 73 S CB 0.024 63.293 63.200 0.115 0.000 0.776 73 S HN 0.301 nan 8.310 nan 0.000 0.526 74 Q N -0.226 119.635 119.800 0.103 0.000 2.648 74 Q HA 0.330 4.640 4.340 -0.049 0.000 0.300 74 Q C -1.828 174.186 176.000 0.023 0.000 0.954 74 Q CA -0.955 54.883 55.803 0.058 0.000 0.757 74 Q CB 0.807 29.575 28.738 0.049 0.000 1.482 74 Q HN 0.010 nan 8.270 nan 0.000 0.437 75 D N 1.465 121.861 120.400 -0.007 0.000 2.671 75 D HA 0.063 4.674 4.640 -0.049 0.000 0.228 75 D C 0.223 176.524 176.300 0.002 0.000 1.102 75 D CA 0.511 54.492 54.000 -0.032 0.000 1.044 75 D CB 0.337 41.109 40.800 -0.046 0.000 1.113 75 D HN 0.298 nan 8.370 nan 0.000 0.480 76 K N 0.053 120.467 120.400 0.024 0.000 2.166 76 K HA 0.170 4.461 4.320 -0.049 0.000 0.201 76 K C 0.653 177.290 176.600 0.062 0.000 1.052 76 K CA 0.406 56.722 56.287 0.049 0.000 0.969 76 K CB 0.653 33.197 32.500 0.073 0.000 0.761 76 K HN 0.125 nan 8.250 nan 0.000 0.459 77 A N 1.434 124.285 122.820 0.051 0.000 2.385 77 A HA 0.519 4.810 4.320 -0.049 0.000 0.290 77 A C -0.757 176.913 177.584 0.143 0.000 1.094 77 A CA -0.708 51.397 52.037 0.113 0.000 0.729 77 A CB 1.093 20.053 19.000 -0.066 0.000 1.194 77 A HN -0.007 nan 8.150 nan 0.000 0.442 78 V N 0.267 120.295 119.914 0.189 0.000 3.078 78 V HA 0.914 5.005 4.120 -0.049 0.000 0.311 78 V C -1.323 174.801 176.094 0.049 0.000 1.138 78 V CA -0.982 61.389 62.300 0.118 0.000 1.007 78 V CB 1.749 33.574 31.823 0.003 0.000 1.045 78 V HN 1.096 nan 8.190 nan 0.000 0.432 79 L N 2.388 123.578 121.223 -0.055 0.000 2.362 79 L HA 0.848 5.159 4.340 -0.049 0.000 0.275 79 L C -0.331 176.433 176.870 -0.177 0.000 0.998 79 L CA 0.048 54.727 54.840 -0.267 0.000 0.820 79 L CB 1.429 43.070 42.059 -0.696 0.000 1.270 79 L HN 0.975 nan 8.230 nan 0.000 0.415 80 K N 2.798 123.091 120.400 -0.179 0.000 2.469 80 K HA 0.877 5.168 4.320 -0.049 0.000 0.268 80 K C -0.365 176.148 176.600 -0.146 0.000 1.027 80 K CA -0.625 55.593 56.287 -0.115 0.000 0.893 80 K CB 1.790 34.250 32.500 -0.066 0.000 1.460 80 K HN 0.902 nan 8.250 nan 0.000 0.449 81 G N -0.054 108.685 108.800 -0.101 0.000 2.642 81 G HA2 0.104 4.035 3.960 -0.049 0.000 0.231 81 G HA3 0.104 4.035 3.960 -0.049 0.000 0.231 81 G C 0.491 175.323 174.900 -0.113 0.000 1.338 81 G CA -0.003 45.046 45.100 -0.084 0.000 0.883 81 G HN 1.348 nan 8.290 nan 0.000 0.570 82 G N -0.811 107.958 108.800 -0.052 0.000 2.591 82 G HA2 -0.074 3.856 3.960 -0.049 0.000 0.298 82 G HA3 -0.074 3.856 3.960 -0.049 0.000 0.298 82 G C -0.325 174.580 174.900 0.009 0.000 1.195 82 G CA 1.758 46.860 45.100 0.003 0.000 0.989 82 G HN 1.583 nan 8.290 nan 0.000 0.551 83 P HA 0.243 nan 4.420 nan 0.000 0.245 83 P C 0.792 178.055 177.300 -0.063 0.000 1.206 83 P CA 0.395 63.482 63.100 -0.022 0.000 0.781 83 P CB 0.064 31.756 31.700 -0.012 0.000 0.994 84 L N 0.803 121.955 121.223 -0.119 0.000 2.326 84 L HA 0.320 4.631 4.340 -0.049 0.000 0.278 84 L C 0.511 177.387 176.870 0.010 0.000 1.092 84 L CA -0.541 54.237 54.840 -0.104 0.000 0.810 84 L CB 0.304 42.206 42.059 -0.262 0.000 1.153 84 L HN -0.165 nan 8.230 nan 0.000 0.439 85 D N 2.119 122.573 120.400 0.090 0.000 2.274 85 D HA 0.559 5.170 4.640 -0.049 0.000 0.239 85 D C 0.360 176.721 176.300 0.101 0.000 1.104 85 D CA 0.804 54.846 54.000 0.070 0.000 0.840 85 D CB 1.276 42.107 40.800 0.051 0.000 1.100 85 D HN 0.737 nan 8.370 nan 0.000 0.477 86 G N 2.832 111.653 108.800 0.036 0.000 2.568 86 G HA2 -0.109 3.822 3.960 -0.049 0.000 0.222 86 G HA3 -0.109 3.822 3.960 -0.049 0.000 0.222 86 G C -0.583 174.329 174.900 0.021 0.000 1.321 86 G CA -0.192 44.896 45.100 -0.020 0.000 0.893 86 G HN 0.671 nan 8.290 nan 0.000 0.569 87 T N 0.789 115.287 114.554 -0.092 0.000 2.792 87 T HA 0.616 4.937 4.350 -0.049 0.000 0.280 87 T C -1.267 173.322 174.700 -0.184 0.000 0.990 87 T CA -0.066 61.988 62.100 -0.076 0.000 0.960 87 T CB 1.268 70.059 68.868 -0.128 0.000 0.939 87 T HN 0.513 nan 8.240 nan 0.000 0.439 88 Y N 1.868 122.057 120.300 -0.185 0.000 2.328 88 Y HA 0.497 5.017 4.550 -0.050 0.000 0.337 88 Y C 0.595 176.379 175.900 -0.193 0.000 0.966 88 Y CA -1.096 56.889 58.100 -0.191 0.000 1.136 88 Y CB 1.269 39.641 38.460 -0.148 0.000 1.170 88 Y HN 0.408 nan 8.280 nan 0.000 0.470 89 R N 3.367 123.667 120.500 -0.333 0.000 2.297 89 R HA 0.412 4.722 4.340 -0.049 0.000 0.308 89 R C -0.971 175.226 176.300 -0.171 0.000 1.029 89 R CA -0.998 54.879 56.100 -0.372 0.000 0.929 89 R CB 0.651 30.445 30.300 -0.843 0.000 1.046 89 R HN 0.718 nan 8.270 nan 0.000 0.461 90 L N 5.912 127.112 121.223 -0.037 0.000 2.477 90 L HA 0.084 4.395 4.340 -0.049 0.000 0.272 90 L C 0.491 177.305 176.870 -0.092 0.000 1.157 90 L CA 0.845 55.533 54.840 -0.252 0.000 0.889 90 L CB 0.636 42.401 42.059 -0.491 0.000 1.158 90 L HN 0.861 nan 8.230 nan 0.000 0.473 91 I N 2.768 123.356 120.570 0.029 0.000 3.616 91 I HA 0.180 4.321 4.170 -0.049 0.000 0.296 91 I C -0.236 175.999 176.117 0.196 0.000 1.226 91 I CA 0.082 61.509 61.300 0.212 0.000 1.394 91 I CB 0.245 38.449 38.000 0.340 0.000 1.171 91 I HN 0.905 nan 8.210 nan 0.000 0.442 92 Q N 0.364 120.239 119.800 0.125 0.000 2.776 92 Q HA 0.356 4.667 4.340 -0.049 0.000 0.289 92 Q C -1.339 174.755 176.000 0.158 0.000 0.912 92 Q CA -0.857 55.058 55.803 0.187 0.000 0.789 92 Q CB 1.157 29.942 28.738 0.078 0.000 1.498 92 Q HN 0.150 nan 8.270 nan 0.000 0.408 93 F N -1.087 118.953 119.950 0.150 0.000 2.603 93 F HA 0.934 5.436 4.527 -0.042 0.000 0.317 93 F C -0.665 175.100 175.800 -0.057 0.000 1.066 93 F CA -0.592 57.381 58.000 -0.045 0.000 0.941 93 F CB 1.903 40.841 39.000 -0.104 0.000 1.291 93 F HN 0.888 nan 8.300 nan 0.000 0.472 94 H N -0.849 118.262 119.070 0.069 0.000 2.918 94 H HA 0.617 5.148 4.556 -0.042 0.000 0.303 94 H C -2.271 172.848 175.328 -0.348 0.000 1.380 94 H CA -1.113 54.830 56.048 -0.174 0.000 1.134 94 H CB 1.654 31.325 29.762 -0.152 0.000 1.842 94 H HN 0.653 nan 8.280 nan 0.000 0.533 95 F N -0.197 119.697 119.950 -0.093 0.000 2.611 95 F HA 0.484 4.978 4.527 -0.056 0.000 0.324 95 F C 0.188 176.009 175.800 0.035 0.000 1.061 95 F CA -0.689 57.352 58.000 0.068 0.000 0.954 95 F CB 1.845 40.964 39.000 0.197 0.000 1.301 95 F HN 0.408 nan 8.300 nan 0.000 0.482 96 H N -0.087 119.295 119.070 0.520 0.000 2.538 96 H HA 0.416 4.946 4.556 -0.043 0.000 0.353 96 H C -1.439 174.220 175.328 0.551 0.000 1.109 96 H CA -0.900 55.355 56.048 0.345 0.000 1.192 96 H CB 2.229 32.151 29.762 0.265 0.000 1.555 96 H HN 0.818 nan 8.280 nan 0.000 0.518 97 W N 1.142 122.686 121.300 0.408 0.000 2.988 97 W HA 0.655 5.276 4.660 -0.066 0.000 0.355 97 W C -0.972 175.759 176.519 0.354 0.000 1.233 97 W CA -1.315 56.236 57.345 0.343 0.000 1.176 97 W CB 0.519 30.210 29.460 0.385 0.000 1.477 97 W HN 0.714 nan 8.180 nan 0.000 0.582 98 G N -0.242 108.855 108.800 0.495 0.000 2.667 98 G HA2 0.434 4.364 3.960 -0.049 0.000 0.310 98 G HA3 0.434 4.364 3.960 -0.049 0.000 0.310 98 G C 0.232 175.367 174.900 0.391 0.000 1.259 98 G CA -0.425 44.912 45.100 0.394 0.000 1.019 98 G HN 0.951 nan 8.290 nan 0.000 0.496 99 S N -1.403 114.482 115.700 0.308 0.000 2.496 99 S HA 0.268 4.708 4.470 -0.049 0.000 0.224 99 S C 0.663 175.372 174.600 0.182 0.000 0.996 99 S CA 0.157 58.501 58.200 0.239 0.000 0.927 99 S CB -0.298 63.022 63.200 0.200 0.000 0.774 99 S HN 0.319 nan 8.310 nan 0.000 0.524 100 L N 0.597 121.921 121.223 0.167 0.000 2.376 100 L HA 0.489 4.800 4.340 -0.049 0.000 0.258 100 L C -0.132 176.793 176.870 0.090 0.000 1.013 100 L CA -0.910 53.996 54.840 0.109 0.000 0.822 100 L CB 1.592 43.705 42.059 0.090 0.000 1.388 100 L HN -0.198 nan 8.230 nan 0.000 0.413 101 D N 1.225 121.658 120.400 0.055 0.000 2.264 101 D HA -0.080 4.530 4.640 -0.049 0.000 0.208 101 D C 1.730 178.036 176.300 0.011 0.000 0.966 101 D CA 1.281 55.304 54.000 0.037 0.000 0.864 101 D CB 0.098 40.908 40.800 0.018 0.000 0.933 101 D HN 0.816 nan 8.370 nan 0.000 0.499 102 G N 0.004 108.804 108.800 -0.001 0.000 2.956 102 G HA2 -0.026 3.905 3.960 -0.049 0.000 0.207 102 G HA3 -0.026 3.905 3.960 -0.049 0.000 0.207 102 G C 0.445 175.296 174.900 -0.082 0.000 1.162 102 G CA 0.016 45.090 45.100 -0.044 0.000 0.796 102 G HN 0.355 nan 8.290 nan 0.000 0.527 103 Q N -3.368 116.388 119.800 -0.074 0.000 2.534 103 Q HA 0.592 4.903 4.340 -0.049 0.000 0.290 103 Q C 0.068 175.919 176.000 -0.248 0.000 0.991 103 Q CA -0.498 55.163 55.803 -0.236 0.000 0.783 103 Q CB 1.449 30.102 28.738 -0.141 0.000 1.470 103 Q HN 0.382 nan 8.270 nan 0.000 0.406 104 G N 0.539 108.927 108.800 -0.687 0.000 3.382 104 G HA2 -0.158 3.773 3.960 -0.049 0.000 0.214 104 G HA3 -0.158 3.773 3.960 -0.049 0.000 0.214 104 G C 0.058 174.792 174.900 -0.276 0.000 1.025 104 G CA 0.099 44.954 45.100 -0.409 0.000 0.869 104 G HN 1.121 nan 8.290 nan 0.000 0.458 105 S N 0.469 116.061 115.700 -0.181 0.000 2.603 105 S HA 0.603 5.044 4.470 -0.049 0.000 0.268 105 S C 0.829 175.432 174.600 0.004 0.000 1.317 105 S CA 0.577 58.842 58.200 0.108 0.000 1.012 105 S CB 2.104 65.525 63.200 0.367 0.000 0.926 105 S HN 0.358 nan 8.310 nan 0.000 0.539 106 E N 0.740 121.041 120.200 0.169 0.000 2.065 106 E HA 0.033 4.354 4.350 -0.049 0.000 0.191 106 E C -0.095 176.497 176.600 -0.014 0.000 0.960 106 E CA 0.438 56.891 56.400 0.089 0.000 0.824 106 E CB -0.246 29.444 29.700 -0.016 0.000 0.793 106 E HN 0.778 nan 8.360 nan 0.000 0.459 107 H N 0.780 119.959 119.070 0.181 0.000 2.771 107 H HA 0.096 4.622 4.556 -0.049 0.000 0.364 107 H C 0.170 175.657 175.328 0.265 0.000 1.133 107 H CA 0.594 56.764 56.048 0.203 0.000 1.423 107 H CB 0.790 30.713 29.762 0.268 0.000 1.425 107 H HN 0.065 nan 8.280 nan 0.000 0.606 108 T N -1.148 113.529 114.554 0.205 0.000 2.916 108 T HA 0.641 4.962 4.350 -0.049 0.000 0.292 108 T C -0.876 173.803 174.700 -0.035 0.000 1.064 108 T CA -1.017 61.101 62.100 0.030 0.000 1.011 108 T CB 1.286 70.123 68.868 -0.052 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.147 121.979 119.914 -0.137 0.000 2.409 109 V HA 0.363 4.453 4.120 -0.049 0.000 0.290 109 V C -0.670 175.337 176.094 -0.146 0.000 1.017 109 V CA -0.668 61.530 62.300 -0.171 0.000 0.841 109 V CB 0.889 32.642 31.823 -0.116 0.000 1.003 109 V HN 1.112 nan 8.190 nan 0.000 0.426 110 D N 4.757 125.075 120.400 -0.136 0.000 2.708 110 D HA -0.180 4.431 4.640 -0.049 0.000 0.236 110 D C 1.081 177.331 176.300 -0.082 0.000 1.146 110 D CA 1.002 54.953 54.000 -0.082 0.000 0.662 110 D CB -0.446 40.330 40.800 -0.041 0.000 1.059 110 D HN 0.820 nan 8.370 nan 0.000 0.428 111 K N -2.756 117.587 120.400 -0.095 0.000 3.547 111 K HA -0.270 4.021 4.320 -0.049 0.000 0.309 111 K C 0.599 177.124 176.600 -0.124 0.000 1.324 111 K CA 1.353 57.586 56.287 -0.090 0.000 0.988 111 K CB -1.344 31.117 32.500 -0.065 0.000 1.261 111 K HN 0.599 nan 8.250 nan 0.000 0.444 112 K N 2.457 122.756 120.400 -0.169 0.000 2.368 112 K HA 0.099 4.390 4.320 -0.049 0.000 0.282 112 K C -0.394 176.020 176.600 -0.311 0.000 1.035 112 K CA 0.253 56.384 56.287 -0.261 0.000 0.973 112 K CB 0.483 32.770 32.500 -0.354 0.000 0.957 112 K HN -0.006 nan 8.250 nan 0.000 0.474 113 K N 3.347 123.562 120.400 -0.309 0.000 2.159 113 K HA 0.200 4.490 4.320 -0.049 0.000 0.266 113 K C -0.907 175.486 176.600 -0.345 0.000 0.975 113 K CA -0.614 55.502 56.287 -0.286 0.000 0.865 113 K CB 0.927 33.250 32.500 -0.295 0.000 1.087 113 K HN 0.387 nan 8.250 nan 0.000 0.446 114 Y N -0.123 120.061 120.300 -0.192 0.000 2.480 114 Y HA 0.213 4.734 4.550 -0.050 0.000 0.323 114 Y C 1.353 177.234 175.900 -0.032 0.000 1.267 114 Y CA -0.214 57.830 58.100 -0.093 0.000 1.336 114 Y CB 1.137 39.583 38.460 -0.024 0.000 1.361 114 Y HN 0.732 nan 8.280 nan 0.000 0.518 115 A N 0.682 123.630 122.820 0.214 0.000 2.066 115 A HA 0.410 4.701 4.320 -0.049 0.000 0.218 115 A C 0.727 178.453 177.584 0.237 0.000 1.157 115 A CA 1.495 53.624 52.037 0.153 0.000 0.670 115 A CB -0.511 18.559 19.000 0.117 0.000 0.804 115 A HN 0.754 nan 8.150 nan 0.000 0.453 116 A N -1.692 121.318 122.820 0.316 0.000 2.540 116 A HA 0.659 4.950 4.320 -0.049 0.000 0.291 116 A C -1.108 176.739 177.584 0.439 0.000 1.083 116 A CA -0.228 52.066 52.037 0.427 0.000 0.650 116 A CB 0.634 19.940 19.000 0.510 0.000 1.292 116 A HN 0.203 nan 8.150 nan 0.000 0.435 117 E N 0.017 120.493 120.200 0.460 0.000 2.291 117 E HA 0.478 4.799 4.350 -0.049 0.000 0.276 117 E C -2.015 174.677 176.600 0.153 0.000 0.896 117 E CA -0.635 55.938 56.400 0.289 0.000 0.774 117 E CB 1.668 31.511 29.700 0.239 0.000 1.227 117 E HN 0.788 nan 8.360 nan 0.000 0.413 118 L N 4.685 125.924 121.223 0.025 0.000 2.292 118 L HA 0.398 4.709 4.340 -0.049 0.000 0.284 118 L C -1.367 175.393 176.870 -0.184 0.000 1.065 118 L CA 0.024 54.659 54.840 -0.341 0.000 0.806 118 L CB 0.809 42.652 42.059 -0.360 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 5.620 124.515 119.070 -0.292 0.000 2.638 119 H HA 0.437 4.963 4.556 -0.050 0.000 0.317 119 H C -0.975 174.208 175.328 -0.243 0.000 1.006 119 H CA -0.840 55.092 56.048 -0.195 0.000 1.222 119 H CB 1.219 30.881 29.762 -0.166 0.000 1.419 119 H HN 0.501 nan 8.280 nan 0.000 0.489 120 L N 4.661 125.908 121.223 0.039 0.000 2.255 120 L HA 0.257 4.568 4.340 -0.049 0.000 0.289 120 L C -0.413 176.416 176.870 -0.068 0.000 1.046 120 L CA -0.663 54.179 54.840 0.002 0.000 0.816 120 L CB 1.003 43.115 42.059 0.088 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.982 122.810 119.914 -0.144 0.000 2.394 121 V HA 0.385 4.476 4.120 -0.049 0.000 0.282 121 V C -0.552 175.461 176.094 -0.135 0.000 1.031 121 V CA -0.644 61.649 62.300 -0.011 0.000 0.881 121 V CB 1.037 32.955 31.823 0.158 0.000 0.982 121 V HN 0.641 nan 8.190 nan 0.000 0.451 122 H N 3.334 122.501 119.070 0.161 0.000 2.768 122 H HA 0.619 5.147 4.556 -0.046 0.000 0.371 122 H C -0.808 174.743 175.328 0.372 0.000 1.151 122 H CA -0.706 55.460 56.048 0.196 0.000 1.165 122 H CB 1.522 31.348 29.762 0.107 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 1.266 122.781 121.300 0.358 0.000 2.689 123 W HA 0.442 5.073 4.660 -0.049 0.000 0.340 123 W C -0.670 175.842 176.519 -0.012 0.000 1.060 123 W CA -0.909 56.569 57.345 0.222 0.000 1.218 123 W CB 0.937 30.527 29.460 0.217 0.000 1.410 123 W HN 0.457 nan 8.180 nan 0.000 0.528 124 N N 3.104 121.766 118.700 -0.063 0.000 2.416 124 N HA 0.007 4.718 4.740 -0.049 0.000 0.265 124 N C 0.564 175.951 175.510 -0.204 0.000 1.195 124 N CA 0.494 53.158 53.050 -0.643 0.000 0.943 124 N CB 0.837 38.965 38.487 -0.599 0.000 1.115 124 N HN 0.532 nan 8.380 nan 0.000 0.481 128 Y N 1.635 121.975 120.300 0.067 0.000 2.457 128 Y HA 0.350 4.871 4.550 -0.049 0.000 0.263 128 Y C 1.820 177.771 175.900 0.085 0.000 1.164 128 Y CA 0.612 58.746 58.100 0.057 0.000 1.274 128 Y CB 1.052 39.526 38.460 0.023 0.000 1.097 128 Y HN 0.470 nan 8.280 nan 0.000 0.523 129 G N 0.643 109.626 108.800 0.305 0.000 2.550 129 G HA2 -0.349 3.582 3.960 -0.049 0.000 0.233 129 G HA3 -0.349 3.582 3.960 -0.049 0.000 0.233 129 G C -0.024 174.928 174.900 0.088 0.000 1.170 129 G CA 0.718 45.958 45.100 0.234 0.000 0.693 129 G HN 0.518 nan 8.290 nan 0.000 0.512 130 D N -2.107 118.171 120.400 -0.204 0.000 2.615 130 D HA 0.569 5.179 4.640 -0.049 0.000 0.267 130 D C 0.537 176.378 176.300 -0.764 0.000 1.236 130 D CA -0.305 53.275 54.000 -0.700 0.000 0.839 130 D CB 0.006 40.617 40.800 -0.315 0.000 1.380 130 D HN 0.241 nan 8.370 nan 0.000 0.433 131 F N 0.831 120.137 119.950 -1.073 0.000 2.134 131 F HA 0.116 4.617 4.527 -0.043 0.000 0.299 131 F C 2.120 177.736 175.800 -0.308 0.000 1.097 131 F CA 2.236 59.810 58.000 -0.708 0.000 1.264 131 F CB -0.268 38.373 39.000 -0.599 0.000 1.001 131 F HN 0.517 nan 8.300 nan 0.000 0.479 132 G N -0.190 108.548 108.800 -0.104 0.000 2.432 132 G HA2 -0.277 3.654 3.960 -0.049 0.000 0.219 132 G HA3 -0.277 3.654 3.960 -0.049 0.000 0.219 132 G C 1.755 176.549 174.900 -0.176 0.000 1.135 132 G CA 1.209 46.255 45.100 -0.090 0.000 0.767 132 G HN 0.526 nan 8.290 nan 0.000 0.550 133 K N 0.813 121.108 120.400 -0.176 0.000 2.062 133 K HA 0.452 4.743 4.320 -0.049 0.000 0.205 133 K C 2.765 179.212 176.600 -0.256 0.000 1.051 133 K CA 1.533 57.723 56.287 -0.162 0.000 0.941 133 K CB -0.987 31.469 32.500 -0.074 0.000 0.719 133 K HN 0.496 nan 8.250 nan 0.000 0.440 134 A N 1.373 124.049 122.820 -0.241 0.000 1.940 134 A HA -0.041 4.250 4.320 -0.049 0.000 0.219 134 A C 2.537 179.912 177.584 -0.348 0.000 1.176 134 A CA 2.234 54.131 52.037 -0.233 0.000 0.631 134 A CB -0.911 18.091 19.000 0.003 0.000 0.814 134 A HN 0.994 nan 8.150 nan 0.000 0.446 135 V N -2.562 117.090 119.914 -0.437 0.000 3.078 135 V HA -0.158 3.933 4.120 -0.049 0.000 0.265 135 V C 1.502 177.452 176.094 -0.239 0.000 1.122 135 V CA 1.820 63.902 62.300 -0.362 0.000 1.141 135 V CB -1.083 30.498 31.823 -0.403 0.000 0.735 135 V HN 0.641 nan 8.190 nan 0.000 0.498 136 Q N 0.256 119.905 119.800 -0.252 0.000 2.320 136 Q HA 0.213 4.524 4.340 -0.049 0.000 0.201 136 Q C -0.126 175.732 176.000 -0.237 0.000 0.910 136 Q CA 0.091 55.773 55.803 -0.201 0.000 0.946 136 Q CB 0.253 28.884 28.738 -0.179 0.000 1.062 136 Q HN 0.657 nan 8.270 nan 0.000 0.503 137 Q N 0.065 119.680 119.800 -0.307 0.000 2.365 137 Q HA 0.230 4.540 4.340 -0.049 0.000 0.269 137 Q C -2.033 173.880 176.000 -0.146 0.000 1.061 137 Q CA -2.354 53.254 55.803 -0.325 0.000 0.816 137 Q CB 1.351 29.638 28.738 -0.751 0.000 1.325 137 Q HN -0.120 nan 8.270 nan 0.000 0.446 138 P HA -0.131 nan 4.420 nan 0.000 0.220 138 P C 0.149 177.473 177.300 0.039 0.000 1.148 138 P CA 1.330 64.428 63.100 -0.002 0.000 0.803 138 P CB 0.330 32.042 31.700 0.019 0.000 0.782 139 D N -1.584 118.873 120.400 0.094 0.000 2.772 139 D HA 0.160 4.771 4.640 -0.049 0.000 0.272 139 D C 1.464 177.949 176.300 0.308 0.000 1.314 139 D CA -0.525 53.590 54.000 0.192 0.000 0.835 139 D CB -0.855 40.076 40.800 0.219 0.000 1.080 139 D HN 0.016 nan 8.370 nan 0.000 0.482 140 G N 0.115 109.017 108.800 0.171 0.000 2.453 140 G HA2 0.162 4.093 3.960 -0.049 0.000 0.215 140 G HA3 0.162 4.093 3.960 -0.049 0.000 0.215 140 G C 0.624 175.674 174.900 0.250 0.000 1.147 140 G CA 0.205 45.410 45.100 0.175 0.000 0.802 140 G HN 0.283 nan 8.290 nan 0.000 0.535 141 L N -0.201 121.150 121.223 0.214 0.000 2.323 141 L HA 0.755 5.066 4.340 -0.049 0.000 0.265 141 L C -0.692 176.236 176.870 0.097 0.000 1.012 141 L CA -1.165 53.815 54.840 0.234 0.000 0.820 141 L CB 2.425 44.510 42.059 0.044 0.000 1.334 141 L HN 0.026 nan 8.230 nan 0.000 0.427 142 A N 1.818 124.637 122.820 -0.001 0.000 2.353 142 A HA 0.738 5.028 4.320 -0.049 0.000 0.299 142 A C -1.048 176.399 177.584 -0.228 0.000 1.089 142 A CA -0.445 51.365 52.037 -0.378 0.000 0.736 142 A CB 1.559 20.064 19.000 -0.825 0.000 1.195 142 A HN 0.343 nan 8.150 nan 0.000 0.447 143 V N 3.321 122.932 119.914 -0.505 0.000 2.417 143 V HA 0.393 4.484 4.120 -0.049 0.000 0.291 143 V C -0.519 175.388 176.094 -0.312 0.000 1.024 143 V CA -0.536 61.474 62.300 -0.483 0.000 0.861 143 V CB 1.384 32.543 31.823 -1.106 0.000 0.985 143 V HN 0.808 nan 8.190 nan 0.000 0.436 144 L N 5.311 126.513 121.223 -0.035 0.000 2.257 144 L HA 0.795 5.106 4.340 -0.049 0.000 0.290 144 L C 0.530 177.470 176.870 0.117 0.000 1.044 144 L CA 0.326 55.174 54.840 0.013 0.000 0.810 144 L CB 0.732 42.823 42.059 0.053 0.000 1.193 144 L HN 0.695 nan 8.230 nan 0.000 0.425 145 G N 6.383 115.283 108.800 0.166 0.000 2.343 145 G HA2 0.644 4.575 3.960 -0.049 0.000 0.319 145 G HA3 0.644 4.575 3.960 -0.049 0.000 0.319 145 G C -0.924 173.937 174.900 -0.065 0.000 1.126 145 G CA -0.442 44.787 45.100 0.216 0.000 0.889 145 G HN 0.604 nan 8.290 nan 0.000 0.457 146 I N 1.648 122.157 120.570 -0.102 0.000 2.499 146 I HA 0.295 4.436 4.170 -0.049 0.000 0.288 146 I C -0.837 175.186 176.117 -0.155 0.000 1.048 146 I CA -0.664 60.544 61.300 -0.152 0.000 1.062 146 I CB 2.094 40.072 38.000 -0.036 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.856 125.767 119.950 -0.065 0.000 2.418 147 F HA 0.373 4.870 4.527 -0.050 0.000 0.341 147 F C -0.019 175.710 175.800 -0.120 0.000 1.120 147 F CA -0.309 57.555 58.000 -0.227 0.000 1.232 147 F CB 0.595 39.064 39.000 -0.884 0.000 1.175 147 F HN 0.155 nan 8.300 nan 0.000 0.569 148 L N 3.383 124.740 121.223 0.224 0.000 2.333 148 L HA 0.419 4.729 4.340 -0.049 0.000 0.280 148 L C -0.236 176.784 176.870 0.251 0.000 1.004 148 L CA -0.710 54.254 54.840 0.207 0.000 0.820 148 L CB 1.612 43.810 42.059 0.232 0.000 1.247 148 L HN 0.577 nan 8.230 nan 0.000 0.416 149 K N 2.061 122.592 120.400 0.218 0.000 2.221 149 K HA 0.797 5.087 4.320 -0.049 0.000 0.243 149 K C -1.130 175.532 176.600 0.103 0.000 0.968 149 K CA -0.880 55.539 56.287 0.220 0.000 0.846 149 K CB 2.005 34.658 32.500 0.256 0.000 1.141 149 K HN 0.184 nan 8.250 nan 0.000 0.434 150 V N 1.631 121.584 119.914 0.065 0.000 2.432 150 V HA 0.496 4.587 4.120 -0.049 0.000 0.275 150 V C 0.499 176.603 176.094 0.017 0.000 1.043 150 V CA 0.577 62.887 62.300 0.017 0.000 0.925 150 V CB 0.430 32.252 31.823 -0.001 0.000 0.985 150 V HN 1.114 nan 8.190 nan 0.000 0.466 151 G N 3.556 112.360 108.800 0.006 0.000 2.947 151 G HA2 0.209 4.140 3.960 -0.049 0.000 0.115 151 G HA3 0.209 4.140 3.960 -0.049 0.000 0.115 151 G C -0.273 174.627 174.900 0.000 0.000 1.214 151 G CA -0.137 44.968 45.100 0.008 0.000 1.324 151 G HN 0.536 nan 8.290 nan 0.000 0.645 152 S N 0.894 116.597 115.700 0.006 0.000 2.585 152 S HA 0.572 5.013 4.470 -0.049 0.000 0.273 152 S C 0.725 175.325 174.600 0.000 0.000 1.339 152 S CA 0.209 58.411 58.200 0.004 0.000 1.028 152 S CB 1.227 64.432 63.200 0.009 0.000 0.906 152 S HN 1.205 nan 8.310 nan 0.000 0.528 153 A N 1.888 124.706 122.820 -0.004 0.000 2.445 153 A HA 0.350 4.641 4.320 -0.049 0.000 0.242 153 A C 0.232 177.823 177.584 0.013 0.000 1.075 153 A CA -0.114 51.919 52.037 -0.006 0.000 0.777 153 A CB 0.005 19.001 19.000 -0.006 0.000 1.013 153 A HN 0.593 nan 8.150 nan 0.000 0.493 154 K N 2.648 123.060 120.400 0.021 0.000 2.268 154 K HA 0.433 4.723 4.320 -0.049 0.000 0.276 154 K C -2.217 174.423 176.600 0.067 0.000 1.080 154 K CA -2.145 54.172 56.287 0.050 0.000 0.910 154 K CB 1.017 33.559 32.500 0.071 0.000 1.163 154 K HN 0.289 nan 8.250 nan 0.000 0.465 155 P HA -0.096 nan 4.420 nan 0.000 0.216 155 P C 0.843 178.208 177.300 0.108 0.000 1.150 155 P CA 1.042 64.183 63.100 0.068 0.000 0.837 155 P CB 0.280 32.008 31.700 0.048 0.000 0.786 156 G N -0.865 108.005 108.800 0.117 0.000 2.679 156 G HA2 -0.148 3.783 3.960 -0.049 0.000 0.212 156 G HA3 -0.148 3.783 3.960 -0.049 0.000 0.212 156 G C 1.233 176.330 174.900 0.328 0.000 1.137 156 G CA 0.102 45.299 45.100 0.160 0.000 0.787 156 G HN 0.227 nan 8.290 nan 0.000 0.534 157 L N -0.347 121.045 121.223 0.280 0.000 2.477 157 L HA 0.306 4.617 4.340 -0.049 0.000 0.220 157 L C 2.449 179.483 176.870 0.273 0.000 1.106 157 L CA 0.946 55.982 54.840 0.327 0.000 0.851 157 L CB 0.098 42.287 42.059 0.217 0.000 0.994 157 L HN 0.174 nan 8.230 nan 0.000 0.462 158 Q N 0.263 120.188 119.800 0.208 0.000 2.124 158 Q HA -0.210 4.101 4.340 -0.049 0.000 0.202 158 Q C 2.059 178.166 176.000 0.178 0.000 0.977 158 Q CA 1.805 57.694 55.803 0.144 0.000 0.850 158 Q CB -0.070 28.728 28.738 0.100 0.000 0.901 158 Q HN 0.452 nan 8.270 nan 0.000 0.429 159 K N -0.994 119.576 120.400 0.284 0.000 2.147 159 K HA -0.091 4.199 4.320 -0.049 0.000 0.205 159 K C 1.946 178.756 176.600 0.350 0.000 1.049 159 K CA 1.314 57.795 56.287 0.323 0.000 0.936 159 K CB -0.039 32.714 32.500 0.423 0.000 0.722 159 K HN 0.077 nan 8.250 nan 0.000 0.446 160 V N 0.866 120.949 119.914 0.283 0.000 2.270 160 V HA -0.224 3.867 4.120 -0.049 0.000 0.245 160 V C 2.269 178.292 176.094 -0.118 0.000 1.043 160 V CA 1.460 63.754 62.300 -0.010 0.000 1.014 160 V CB -0.353 31.500 31.823 0.051 0.000 0.645 160 V HN 0.066 nan 8.190 nan 0.000 0.447 161 V N 0.334 120.249 119.914 0.002 0.000 2.324 161 V HA -0.304 3.787 4.120 -0.049 0.000 0.250 161 V C 2.179 178.230 176.094 -0.072 0.000 1.060 161 V CA 2.344 64.623 62.300 -0.036 0.000 1.042 161 V CB -0.672 31.158 31.823 0.011 0.000 0.650 161 V HN 0.586 nan 8.190 nan 0.000 0.450 162 D N -0.939 119.454 120.400 -0.011 0.000 2.348 162 D HA -0.052 4.559 4.640 -0.049 0.000 0.216 162 D C 1.807 178.090 176.300 -0.027 0.000 0.970 162 D CA 0.772 54.767 54.000 -0.008 0.000 0.889 162 D CB 0.414 41.234 40.800 0.033 0.000 0.912 162 D HN 0.375 nan 8.370 nan 0.000 0.524 163 V N 0.542 120.423 119.914 -0.054 0.000 3.608 163 V HA 0.020 4.110 4.120 -0.049 0.000 0.269 163 V C 2.039 178.015 176.094 -0.198 0.000 1.245 163 V CA 0.304 62.554 62.300 -0.084 0.000 1.138 163 V CB -0.069 31.738 31.823 -0.028 0.000 0.841 163 V HN 0.117 nan 8.190 nan 0.000 0.451 164 L N -0.442 120.617 121.223 -0.273 0.000 2.131 164 L HA -0.128 4.183 4.340 -0.049 0.000 0.210 164 L C 2.205 178.953 176.870 -0.204 0.000 1.092 164 L CA 1.496 56.130 54.840 -0.343 0.000 0.759 164 L CB -0.710 41.101 42.059 -0.413 0.000 0.903 164 L HN 0.302 nan 8.230 nan 0.000 0.435 165 D N -0.088 120.230 120.400 -0.137 0.000 2.221 165 D HA -0.154 4.456 4.640 -0.049 0.000 0.204 165 D C 2.306 178.558 176.300 -0.080 0.000 0.982 165 D CA 1.678 55.624 54.000 -0.090 0.000 0.857 165 D CB 0.042 40.805 40.800 -0.062 0.000 0.934 165 D HN 0.378 nan 8.370 nan 0.000 0.475 166 S N -0.051 115.596 115.700 -0.089 0.000 2.558 166 S HA -0.012 4.429 4.470 -0.049 0.000 0.217 166 S C 1.368 175.920 174.600 -0.081 0.000 0.975 166 S CA -0.235 57.923 58.200 -0.070 0.000 0.912 166 S CB -0.392 62.775 63.200 -0.054 0.000 0.776 166 S HN 0.416 nan 8.310 nan 0.000 0.526 167 I N -2.158 118.344 120.570 -0.114 0.000 3.176 167 I HA 0.515 4.655 4.170 -0.049 0.000 0.339 167 I C 0.987 177.049 176.117 -0.092 0.000 1.505 167 I CA -0.773 60.464 61.300 -0.105 0.000 0.969 167 I CB 0.489 38.405 38.000 -0.140 0.000 1.636 167 I HN -0.057 nan 8.210 nan 0.000 0.523 168 K N 1.700 122.056 120.400 -0.073 0.000 2.103 168 K HA -0.063 4.228 4.320 -0.049 0.000 0.207 168 K C 0.770 177.350 176.600 -0.033 0.000 1.048 168 K CA 1.902 58.155 56.287 -0.057 0.000 0.930 168 K CB 0.099 32.573 32.500 -0.042 0.000 0.716 168 K HN 0.715 nan 8.250 nan 0.000 0.444 169 T N -1.720 112.817 114.554 -0.027 0.000 2.932 169 T HA 0.243 4.564 4.350 -0.049 0.000 0.289 169 T C -0.682 174.009 174.700 -0.015 0.000 1.039 169 T CA -1.112 60.980 62.100 -0.013 0.000 1.024 169 T CB 1.840 70.702 68.868 -0.011 0.000 1.090 169 T HN 0.089 nan 8.240 nan 0.000 0.496 170 K N 0.264 120.658 120.400 -0.010 0.000 2.504 170 K HA 0.281 4.571 4.320 -0.049 0.000 0.278 170 K C 1.418 177.999 176.600 -0.032 0.000 1.025 170 K CA 1.425 57.696 56.287 -0.026 0.000 1.093 170 K CB -0.725 31.750 32.500 -0.043 0.000 0.873 170 K HN 1.153 nan 8.250 nan 0.000 0.483 171 G N 3.134 111.913 108.800 -0.034 0.000 2.213 171 G HA2 -0.258 3.673 3.960 -0.049 0.000 0.236 171 G HA3 -0.258 3.673 3.960 -0.049 0.000 0.236 171 G C -0.178 174.704 174.900 -0.029 0.000 0.991 171 G CA 0.051 45.132 45.100 -0.032 0.000 0.629 171 G HN 0.600 nan 8.290 nan 0.000 0.517 172 K N 1.339 121.720 120.400 -0.030 0.000 2.270 172 K HA 0.537 4.828 4.320 -0.049 0.000 0.276 172 K C 0.404 176.979 176.600 -0.042 0.000 1.023 172 K CA 0.630 56.896 56.287 -0.035 0.000 0.955 172 K CB 1.114 33.590 32.500 -0.040 0.000 0.975 172 K HN 0.552 nan 8.250 nan 0.000 0.471 173 S N 0.322 115.996 115.700 -0.043 0.000 2.627 173 S HA 0.839 5.280 4.470 -0.049 0.000 0.283 173 S C -1.326 173.246 174.600 -0.046 0.000 1.127 173 S CA -1.006 57.164 58.200 -0.051 0.000 0.863 173 S CB 2.156 65.332 63.200 -0.042 0.000 1.121 173 S HN 0.639 nan 8.310 nan 0.000 0.479 174 A N 0.717 123.508 122.820 -0.047 0.000 2.572 174 A HA 0.655 4.946 4.320 -0.049 0.000 0.295 174 A C -0.908 176.688 177.584 0.020 0.000 1.072 174 A CA -0.687 51.340 52.037 -0.017 0.000 0.691 174 A CB 1.261 20.248 19.000 -0.021 0.000 1.291 174 A HN 0.936 nan 8.150 nan 0.000 0.404 175 D N 0.261 120.682 120.400 0.035 0.000 2.488 175 D HA 0.122 4.733 4.640 -0.049 0.000 0.238 175 D C -1.266 175.121 176.300 0.144 0.000 1.138 175 D CA 1.011 55.042 54.000 0.052 0.000 0.873 175 D CB 0.250 41.064 40.800 0.023 0.000 1.183 175 D HN 0.333 nan 8.370 nan 0.000 0.458 176 F N 3.047 122.946 119.950 -0.085 0.000 2.664 176 F HA 0.095 4.599 4.527 -0.038 0.000 0.353 176 F C -0.163 175.592 175.800 -0.075 0.000 1.498 176 F CA -0.480 57.465 58.000 -0.092 0.000 1.109 176 F CB 0.395 39.300 39.000 -0.158 0.000 1.728 176 F HN 0.145 nan 8.300 nan 0.000 0.580 177 T N -1.995 112.462 114.554 -0.161 0.000 2.874 177 T HA 0.331 4.652 4.350 -0.049 0.000 0.281 177 T C 0.511 175.104 174.700 -0.177 0.000 0.994 177 T CA -0.157 61.862 62.100 -0.135 0.000 1.015 177 T CB 1.148 69.974 68.868 -0.070 0.000 1.028 177 T HN 0.446 nan 8.240 nan 0.000 0.523 178 N N -1.344 117.304 118.700 -0.087 0.000 2.747 178 N HA -0.182 4.529 4.740 -0.049 0.000 0.249 178 N C -1.024 174.455 175.510 -0.050 0.000 1.107 178 N CA 0.460 53.477 53.050 -0.055 0.000 0.707 178 N CB -1.767 36.683 38.487 -0.061 0.000 1.054 178 N HN 0.649 nan 8.380 nan 0.000 0.555 179 F N 1.546 121.384 119.950 -0.187 0.000 2.404 179 F HA 0.363 4.866 4.527 -0.041 0.000 0.345 179 F C 0.144 176.025 175.800 0.135 0.000 1.110 179 F CA -1.050 56.896 58.000 -0.090 0.000 1.130 179 F CB 0.833 39.760 39.000 -0.122 0.000 1.129 179 F HN -0.041 nan 8.300 nan 0.000 0.500 180 D N 8.543 128.530 120.400 -0.689 0.000 2.412 180 D HA 0.288 4.898 4.640 -0.049 0.000 0.224 180 D C -1.882 174.121 176.300 -0.496 0.000 1.093 180 D CA -2.523 51.256 54.000 -0.368 0.000 0.850 180 D CB 1.657 42.319 40.800 -0.231 0.000 1.046 180 D HN 0.288 nan 8.370 nan 0.000 0.507 181 P HA -0.018 nan 4.420 nan 0.000 0.237 181 P C 1.030 178.386 177.300 0.092 0.000 1.178 181 P CA 0.264 63.421 63.100 0.094 0.000 0.766 181 P CB 0.389 32.163 31.700 0.122 0.000 0.876 182 R N -0.094 120.464 120.500 0.097 0.000 2.193 182 R HA -0.023 4.287 4.340 -0.049 0.000 0.229 182 R C 2.428 178.747 176.300 0.032 0.000 1.110 182 R CA 1.310 57.471 56.100 0.102 0.000 0.988 182 R CB -1.029 29.314 30.300 0.072 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.382 109.169 108.800 -0.022 0.000 2.679 183 G HA2 -0.124 3.806 3.960 -0.049 0.000 0.212 183 G HA3 -0.124 3.806 3.960 -0.049 0.000 0.212 183 G C 1.169 176.109 174.900 0.066 0.000 1.137 183 G CA 0.156 45.257 45.100 0.003 0.000 0.787 183 G HN 0.186 nan 8.290 nan 0.000 0.534 184 L N -0.043 121.228 121.223 0.079 0.000 2.607 184 L HA 0.362 4.672 4.340 -0.049 0.000 0.228 184 L C 0.662 177.569 176.870 0.061 0.000 1.123 184 L CA -0.224 54.672 54.840 0.094 0.000 0.890 184 L CB 0.035 42.119 42.059 0.042 0.000 1.103 184 L HN 0.077 nan 8.230 nan 0.000 0.468 185 L N 1.225 122.476 121.223 0.046 0.000 2.399 185 L HA 0.347 4.657 4.340 -0.049 0.000 0.266 185 L C -1.865 175.016 176.870 0.017 0.000 1.114 185 L CA -1.795 53.059 54.840 0.024 0.000 0.804 185 L CB 0.655 42.717 42.059 0.005 0.000 1.146 185 L HN -0.156 nan 8.230 nan 0.000 0.451 186 P HA 0.071 nan 4.420 nan 0.000 0.289 186 P C 0.127 177.419 177.300 -0.014 0.000 1.299 186 P CA -0.447 62.654 63.100 0.002 0.000 0.766 186 P CB 0.933 32.632 31.700 -0.003 0.000 1.226 187 E N -0.193 119.996 120.200 -0.018 0.000 2.047 187 E HA -0.078 4.242 4.350 -0.049 0.000 0.191 187 E C 0.521 177.096 176.600 -0.041 0.000 0.987 187 E CA 0.685 57.069 56.400 -0.027 0.000 0.799 187 E CB -0.110 29.575 29.700 -0.026 0.000 0.752 187 E HN 0.349 nan 8.360 nan 0.000 0.449 188 S N -0.388 115.279 115.700 -0.055 0.000 2.554 188 S HA 0.259 4.700 4.470 -0.049 0.000 0.278 188 S C 0.464 175.024 174.600 -0.067 0.000 1.242 188 S CA -0.643 57.512 58.200 -0.075 0.000 1.051 188 S CB 1.014 64.142 63.200 -0.120 0.000 0.986 188 S HN 0.318 nan 8.310 nan 0.000 0.502 189 L N 2.835 124.029 121.223 -0.049 0.000 2.741 189 L HA 0.289 4.599 4.340 -0.049 0.000 0.237 189 L C -0.159 176.746 176.870 0.058 0.000 1.178 189 L CA -0.290 54.545 54.840 -0.007 0.000 0.973 189 L CB -0.104 41.950 42.059 -0.007 0.000 1.255 189 L HN 0.540 nan 8.230 nan 0.000 0.498 190 D N 1.390 121.747 120.400 -0.072 0.000 2.488 190 D HA 0.139 4.749 4.640 -0.049 0.000 0.238 190 D C -0.419 175.810 176.300 -0.118 0.000 1.138 190 D CA 0.834 54.736 54.000 -0.163 0.000 0.873 190 D CB 0.539 41.020 40.800 -0.532 0.000 1.183 190 D HN 0.144 nan 8.370 nan 0.000 0.458 191 Y N -1.004 119.252 120.300 -0.072 0.000 2.625 191 Y HA 0.612 5.134 4.550 -0.048 0.000 0.338 191 Y C -1.289 174.576 175.900 -0.059 0.000 1.123 191 Y CA -1.492 56.550 58.100 -0.097 0.000 1.046 191 Y CB 0.976 39.426 38.460 -0.016 0.000 1.299 191 Y HN 0.223 nan 8.280 nan 0.000 0.464 192 W N 0.940 122.487 121.300 0.412 0.000 2.578 192 W HA 0.630 5.260 4.660 -0.050 0.000 0.346 192 W C -0.641 176.129 176.519 0.419 0.000 1.075 192 W CA -0.717 56.814 57.345 0.311 0.000 1.233 192 W CB 2.224 31.838 29.460 0.257 0.000 1.358 192 W HN 0.710 nan 8.180 nan 0.000 0.574 193 T N 2.341 117.245 114.554 0.584 0.000 2.933 193 T HA 0.633 4.954 4.350 -0.049 0.000 0.305 193 T C -1.730 173.227 174.700 0.428 0.000 1.092 193 T CA -0.250 62.115 62.100 0.441 0.000 1.008 193 T CB 1.297 70.374 68.868 0.348 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.906 122.340 120.300 0.222 0.000 2.641 194 Y HA 0.763 5.283 4.550 -0.050 0.000 0.333 194 Y C -3.284 172.743 175.900 0.212 0.000 1.174 194 Y CA -2.537 55.672 58.100 0.183 0.000 1.057 194 Y CB 0.622 39.178 38.460 0.160 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.525 nan 4.420 nan 0.000 0.286 195 P C -0.438 176.955 177.300 0.155 0.000 1.269 195 P CA 0.388 63.523 63.100 0.059 0.000 0.787 195 P CB 1.923 33.692 31.700 0.115 0.000 0.920 196 G N 1.597 110.482 108.800 0.142 0.000 3.003 196 G HA2 0.636 4.567 3.960 -0.049 0.000 0.243 196 G HA3 0.636 4.567 3.960 -0.049 0.000 0.243 196 G C -1.049 174.029 174.900 0.298 0.000 1.176 196 G CA -0.369 44.932 45.100 0.335 0.000 0.812 196 G HN 0.652 nan 8.290 nan 0.000 0.584 197 S N -1.251 114.698 115.700 0.415 0.000 2.661 197 S HA 0.700 5.141 4.470 -0.049 0.000 0.285 197 S C -0.391 174.437 174.600 0.380 0.000 1.138 197 S CA -0.752 57.618 58.200 0.282 0.000 0.855 197 S CB 1.151 64.462 63.200 0.185 0.000 1.136 197 S HN 0.683 nan 8.310 nan 0.000 0.484 198 L N 1.729 123.071 121.223 0.199 0.000 2.543 198 L HA 0.156 4.467 4.340 -0.049 0.000 0.285 198 L C 1.817 178.806 176.870 0.198 0.000 1.236 198 L CA 0.253 55.208 54.840 0.193 0.000 0.871 198 L CB 0.158 42.246 42.059 0.049 0.000 1.121 198 L HN 1.089 nan 8.230 nan 0.000 0.501 199 T N -3.232 111.480 114.554 0.264 0.000 3.086 199 T HA 0.059 4.379 4.350 -0.049 0.000 0.250 199 T C 0.608 175.398 174.700 0.150 0.000 1.074 199 T CA 0.179 62.410 62.100 0.220 0.000 0.988 199 T CB -0.210 68.800 68.868 0.237 0.000 0.988 199 T HN 0.748 nan 8.240 nan 0.000 0.530 200 T N -0.913 113.576 114.554 -0.108 0.000 2.924 200 T HA 0.637 4.958 4.350 -0.049 0.000 0.291 200 T C -3.317 170.749 174.700 -1.056 0.000 1.045 200 T CA -2.540 59.118 62.100 -0.736 0.000 1.015 200 T CB 1.620 70.107 68.868 -0.634 0.000 1.103 200 T HN -0.219 nan 8.240 nan 0.000 0.496 201 P HA 0.102 nan 4.420 nan 0.000 0.264 201 P C -1.761 174.866 177.300 -1.122 0.000 1.179 201 P CA -0.891 61.062 63.100 -1.911 0.000 0.763 201 P CB 0.108 29.973 31.700 -3.059 0.000 0.806 202 P HA 0.101 nan 4.420 nan 0.000 0.253 202 P C 0.189 177.269 177.300 -0.368 0.000 1.260 202 P CA 0.204 62.916 63.100 -0.647 0.000 0.800 202 P CB -0.014 31.582 31.700 -0.173 0.000 1.162 203 L N -2.729 118.281 121.223 -0.354 0.000 4.040 203 L HA -0.206 4.105 4.340 -0.049 0.000 0.410 203 L C 0.341 177.188 176.870 -0.038 0.000 1.187 203 L CA 0.057 54.805 54.840 -0.155 0.000 0.956 203 L CB -2.273 39.718 42.059 -0.114 0.000 2.022 203 L HN 0.083 nan 8.230 nan 0.000 0.897 204 L N 0.755 121.950 121.223 -0.047 0.000 2.485 204 L HA 0.017 4.328 4.340 -0.049 0.000 0.275 204 L C 1.257 178.135 176.870 0.012 0.000 1.207 204 L CA 0.441 55.270 54.840 -0.019 0.000 0.855 204 L CB 0.216 42.246 42.059 -0.049 0.000 1.114 204 L HN 0.147 nan 8.230 nan 0.000 0.485 205 E N 2.378 122.589 120.200 0.020 0.000 2.028 205 E HA 0.078 4.399 4.350 -0.049 0.000 0.275 205 E C 0.155 176.767 176.600 0.019 0.000 1.171 205 E CA -0.231 56.197 56.400 0.045 0.000 1.186 205 E CB 0.108 29.840 29.700 0.054 0.000 1.256 205 E HN 0.722 nan 8.360 nan 0.000 0.474 206 C N -1.143 118.158 119.300 0.003 0.000 3.512 206 C HA 0.414 4.844 4.460 -0.049 0.000 0.276 206 C C 0.295 175.261 174.990 -0.040 0.000 1.592 206 C CA -0.624 58.373 59.018 -0.035 0.000 1.803 206 C CB -0.890 26.797 27.740 -0.089 0.000 2.996 206 C HN 0.135 nan 8.230 nan 0.000 0.590 207 V N 2.003 121.887 119.914 -0.051 0.000 2.495 207 V HA 0.468 4.559 4.120 -0.049 0.000 0.298 207 V C 0.076 176.033 176.094 -0.229 0.000 1.031 207 V CA 0.265 62.441 62.300 -0.207 0.000 0.871 207 V CB 1.775 33.354 31.823 -0.406 0.000 0.988 207 V HN 0.423 nan 8.190 nan 0.000 0.432 208 T N 4.521 118.907 114.554 -0.279 0.000 2.728 208 T HA 0.288 4.609 4.350 -0.049 0.000 0.296 208 T C -0.525 173.913 174.700 -0.436 0.000 0.940 208 T CA 0.023 61.956 62.100 -0.278 0.000 1.013 208 T CB 0.090 68.809 68.868 -0.248 0.000 0.912 208 T HN 0.565 nan 8.240 nan 0.000 0.484 209 W N 3.660 124.724 121.300 -0.392 0.000 2.316 209 W HA 0.564 5.192 4.660 -0.053 0.000 0.311 209 W C -0.029 176.340 176.519 -0.251 0.000 1.217 209 W CA -0.732 56.385 57.345 -0.379 0.000 1.199 209 W CB 0.581 29.652 29.460 -0.648 0.000 1.202 209 W HN 0.452 nan 8.180 nan 0.000 0.528 210 I N 4.772 125.363 120.570 0.035 0.000 2.448 210 I HA 0.221 4.362 4.170 -0.049 0.000 0.281 210 I C -0.859 175.315 176.117 0.096 0.000 1.027 210 I CA -0.877 60.413 61.300 -0.017 0.000 1.111 210 I CB 0.981 38.791 38.000 -0.318 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 6.967 127.020 119.914 0.231 0.000 2.357 211 V HA 0.385 4.476 4.120 -0.049 0.000 0.284 211 V C 0.315 176.556 176.094 0.245 0.000 1.018 211 V CA -0.621 61.780 62.300 0.168 0.000 0.841 211 V CB 1.731 33.626 31.823 0.119 0.000 0.991 211 V HN 0.498 nan 8.190 nan 0.000 0.437 212 L N 4.234 125.504 121.223 0.077 0.000 2.416 212 L HA 0.274 4.585 4.340 -0.049 0.000 0.272 212 L C 1.659 178.578 176.870 0.082 0.000 1.161 212 L CA -0.024 54.845 54.840 0.048 0.000 0.845 212 L CB 0.622 42.677 42.059 -0.007 0.000 1.119 212 L HN 0.721 nan 8.230 nan 0.000 0.464 213 K N 2.330 122.635 120.400 -0.158 0.000 2.103 213 K HA -0.091 4.200 4.320 -0.049 0.000 0.204 213 K C 0.667 177.282 176.600 0.024 0.000 1.052 213 K CA 0.908 57.048 56.287 -0.245 0.000 0.945 213 K CB 0.248 32.250 32.500 -0.830 0.000 0.722 213 K HN 0.617 nan 8.250 nan 0.000 0.443 214 E N 2.376 122.550 120.200 -0.044 0.000 2.152 214 E HA 0.156 4.477 4.350 -0.049 0.000 0.285 214 E C -2.386 174.243 176.600 0.048 0.000 1.043 214 E CA -2.827 53.571 56.400 -0.003 0.000 0.839 214 E CB 0.968 30.638 29.700 -0.050 0.000 1.069 214 E HN 0.108 nan 8.360 nan 0.000 0.399 215 P HA 0.092 nan 4.420 nan 0.000 0.274 215 P C -0.179 177.157 177.300 0.060 0.000 1.237 215 P CA -0.143 62.986 63.100 0.048 0.000 0.793 215 P CB 0.601 32.316 31.700 0.024 0.000 0.977 216 I N -1.935 118.677 120.570 0.069 0.000 2.577 216 I HA 0.447 4.588 4.170 -0.049 0.000 0.300 216 I C -0.143 176.024 176.117 0.083 0.000 0.990 216 I CA -0.536 60.808 61.300 0.073 0.000 1.283 216 I CB 1.146 39.197 38.000 0.085 0.000 1.411 216 I HN 0.059 nan 8.210 nan 0.000 0.515 217 S N 4.400 120.140 115.700 0.066 0.000 2.508 217 S HA 0.617 5.057 4.470 -0.049 0.000 0.284 217 S C -0.107 174.515 174.600 0.037 0.000 1.192 217 S CA -0.697 57.536 58.200 0.056 0.000 1.070 217 S CB 1.531 64.757 63.200 0.042 0.000 1.004 217 S HN 0.649 nan 8.310 nan 0.000 0.493 218 V N 0.606 120.527 119.914 0.012 0.000 3.074 218 V HA 0.887 4.978 4.120 -0.049 0.000 0.314 218 V C 0.053 176.113 176.094 -0.057 0.000 1.117 218 V CA -1.141 61.137 62.300 -0.036 0.000 1.014 218 V CB 1.635 33.397 31.823 -0.102 0.000 1.057 218 V HN 0.839 nan 8.190 nan 0.000 0.438 219 S N 0.838 116.491 115.700 -0.078 0.000 2.617 219 S HA 0.319 4.760 4.470 -0.049 0.000 0.269 219 S C 1.310 175.848 174.600 -0.103 0.000 1.292 219 S CA 0.397 58.555 58.200 -0.070 0.000 1.010 219 S CB 1.233 64.399 63.200 -0.056 0.000 0.944 219 S HN 1.314 nan 8.310 nan 0.000 0.536 220 S N 0.858 116.514 115.700 -0.073 0.000 2.374 220 S HA -0.191 4.249 4.470 -0.049 0.000 0.227 220 S C 1.630 176.169 174.600 -0.101 0.000 1.037 220 S CA 2.020 60.174 58.200 -0.077 0.000 1.024 220 S CB -0.848 62.326 63.200 -0.044 0.000 0.861 220 S HN 0.820 nan 8.310 nan 0.000 0.456 221 E N 0.906 121.054 120.200 -0.087 0.000 2.110 221 E HA -0.132 4.189 4.350 -0.049 0.000 0.193 221 E C 2.357 178.877 176.600 -0.134 0.000 0.988 221 E CA 1.308 57.656 56.400 -0.087 0.000 0.804 221 E CB -0.217 29.447 29.700 -0.060 0.000 0.745 221 E HN 0.617 nan 8.360 nan 0.000 0.458 222 Q N -0.203 119.490 119.800 -0.177 0.000 2.046 222 Q HA -0.100 4.211 4.340 -0.049 0.000 0.200 222 Q C 2.337 178.033 176.000 -0.506 0.000 0.975 222 Q CA 1.376 57.016 55.803 -0.273 0.000 0.836 222 Q CB -0.177 28.403 28.738 -0.263 0.000 0.896 222 Q HN 0.219 nan 8.270 nan 0.000 0.428 223 V N 0.697 120.293 119.914 -0.530 0.000 2.548 223 V HA -0.166 3.925 4.120 -0.049 0.000 0.249 223 V C 1.937 177.814 176.094 -0.363 0.000 1.055 223 V CA 1.058 62.935 62.300 -0.704 0.000 1.065 223 V CB -0.214 31.337 31.823 -0.454 0.000 0.681 223 V HN 0.344 nan 8.190 nan 0.000 0.462 224 L N -0.256 120.847 121.223 -0.201 0.000 2.079 224 L HA -0.227 4.084 4.340 -0.049 0.000 0.210 224 L C 2.632 179.459 176.870 -0.073 0.000 1.081 224 L CA 2.034 56.819 54.840 -0.091 0.000 0.752 224 L CB -0.501 41.521 42.059 -0.061 0.000 0.896 224 L HN 0.309 nan 8.230 nan 0.000 0.433 225 K N -0.996 119.341 120.400 -0.105 0.000 2.148 225 K HA -0.120 4.171 4.320 -0.049 0.000 0.204 225 K C 2.035 178.624 176.600 -0.018 0.000 1.050 225 K CA 0.948 57.200 56.287 -0.060 0.000 0.942 225 K CB -0.123 32.338 32.500 -0.066 0.000 0.724 225 K HN 0.064 nan 8.250 nan 0.000 0.446 226 F N 1.688 121.401 119.950 -0.396 0.000 2.126 226 F HA -0.141 4.364 4.527 -0.036 0.000 0.299 226 F C 1.924 177.527 175.800 -0.328 0.000 1.096 226 F CA 1.267 58.868 58.000 -0.664 0.000 1.255 226 F CB -0.503 37.701 39.000 -1.327 0.000 0.997 226 F HN -0.051 nan 8.300 nan 0.000 0.479 227 R N 0.031 120.573 120.500 0.070 0.000 2.323 227 R HA -0.040 4.271 4.340 -0.049 0.000 0.198 227 R C 1.541 177.923 176.300 0.136 0.000 0.988 227 R CA 0.396 56.638 56.100 0.237 0.000 1.041 227 R CB -0.177 30.244 30.300 0.201 0.000 0.926 227 R HN 0.282 nan 8.270 nan 0.000 0.476 228 K N 0.241 120.679 120.400 0.063 0.000 2.379 228 K HA 0.137 4.427 4.320 -0.049 0.000 0.194 228 K C 0.410 177.018 176.600 0.013 0.000 1.031 228 K CA -0.014 56.289 56.287 0.027 0.000 1.037 228 K CB 0.334 32.831 32.500 -0.004 0.000 0.824 228 K HN 0.049 nan 8.250 nan 0.000 0.516 229 L N 1.498 122.737 121.223 0.027 0.000 2.479 229 L HA -0.027 4.284 4.340 -0.049 0.000 0.270 229 L C 0.118 176.978 176.870 -0.017 0.000 1.236 229 L CA 0.355 55.203 54.840 0.014 0.000 0.823 229 L CB 0.185 42.296 42.059 0.087 0.000 1.098 229 L HN 0.171 nan 8.230 nan 0.000 0.500 230 N N -0.211 118.466 118.700 -0.038 0.000 2.284 230 N HA 0.245 4.956 4.740 -0.049 0.000 0.300 230 N C 0.016 175.500 175.510 -0.044 0.000 1.047 230 N CA -0.707 52.316 53.050 -0.045 0.000 0.821 230 N CB 1.579 40.070 38.487 0.006 0.000 1.337 230 N HN 0.357 nan 8.380 nan 0.000 0.482 231 F N 0.742 120.712 119.950 0.034 0.000 2.186 231 F HA -0.091 4.385 4.527 -0.086 0.000 0.299 231 F C 1.691 177.459 175.800 -0.054 0.000 1.090 231 F CA 0.488 58.478 58.000 -0.017 0.000 1.307 231 F CB -0.303 38.694 39.000 -0.005 0.000 1.019 231 F HN 0.499 nan 8.300 nan 0.000 0.489 232 N N 0.809 119.609 118.700 0.166 0.000 2.399 232 N HA 0.156 4.867 4.740 -0.049 0.000 0.250 232 N C 0.520 176.046 175.510 0.027 0.000 1.272 232 N CA 0.300 53.392 53.050 0.070 0.000 0.928 232 N CB 0.657 39.181 38.487 0.062 0.000 1.158 232 N HN 0.105 nan 8.380 nan 0.000 0.463 233 G N -0.645 108.157 108.800 0.003 0.000 2.599 233 G HA2 0.086 4.017 3.960 -0.049 0.000 0.264 233 G HA3 0.086 4.017 3.960 -0.049 0.000 0.264 233 G C -0.304 174.594 174.900 -0.003 0.000 1.200 233 G CA -0.547 44.549 45.100 -0.008 0.000 0.896 233 G HN 0.774 nan 8.290 nan 0.000 0.536 234 E N -0.606 119.589 120.200 -0.009 0.000 2.452 234 E HA 0.286 4.607 4.350 -0.049 0.000 0.261 234 E C 1.348 177.945 176.600 -0.005 0.000 0.987 234 E CA 0.862 57.258 56.400 -0.007 0.000 0.926 234 E CB -0.015 29.678 29.700 -0.011 0.000 0.934 234 E HN 1.122 nan 8.360 nan 0.000 0.452 235 G N 3.311 112.109 108.800 -0.002 0.000 2.153 235 G HA2 -0.302 3.629 3.960 -0.049 0.000 0.252 235 G HA3 -0.302 3.629 3.960 -0.049 0.000 0.252 235 G C -0.157 174.743 174.900 0.001 0.000 0.994 235 G CA 0.630 45.729 45.100 -0.001 0.000 0.698 235 G HN 0.596 nan 8.290 nan 0.000 0.521 236 E N 0.058 120.261 120.200 0.004 0.000 2.249 236 E HA 0.508 4.829 4.350 -0.049 0.000 0.263 236 E C -2.452 174.158 176.600 0.016 0.000 0.950 236 E CA -2.226 54.179 56.400 0.008 0.000 0.827 236 E CB 1.288 30.993 29.700 0.008 0.000 1.220 236 E HN 0.102 nan 8.360 nan 0.000 0.411 237 P HA -0.019 nan 4.420 nan 0.000 0.268 237 P C -0.855 176.469 177.300 0.039 0.000 1.205 237 P CA 0.047 63.163 63.100 0.026 0.000 0.771 237 P CB 0.432 32.147 31.700 0.026 0.000 0.858 238 E N 2.164 122.388 120.200 0.040 0.000 2.324 238 E HA 0.022 4.342 4.350 -0.049 0.000 0.271 238 E C -0.610 176.036 176.600 0.076 0.000 1.028 238 E CA -0.007 56.424 56.400 0.050 0.000 0.890 238 E CB 0.258 29.981 29.700 0.040 0.000 1.004 238 E HN 0.354 nan 8.360 nan 0.000 0.431 239 E N 4.795 125.059 120.200 0.106 0.000 2.186 239 E HA 0.220 4.540 4.350 -0.049 0.000 0.255 239 E C -0.630 176.057 176.600 0.146 0.000 0.881 239 E CA -0.445 56.059 56.400 0.173 0.000 0.752 239 E CB 1.223 31.084 29.700 0.267 0.000 1.176 239 E HN 0.482 nan 8.360 nan 0.000 0.421 240 L N 2.939 124.220 121.223 0.098 0.000 2.485 240 L HA 0.136 4.447 4.340 -0.049 0.000 0.275 240 L C 0.651 177.402 176.870 -0.198 0.000 1.207 240 L CA 0.252 55.096 54.840 0.008 0.000 0.855 240 L CB 0.300 42.395 42.059 0.060 0.000 1.114 240 L HN 0.529 nan 8.230 nan 0.000 0.485 241 M N 5.960 125.312 119.600 -0.413 0.000 2.557 241 M HA 0.324 4.774 4.480 -0.049 0.000 0.328 241 M C -0.796 175.307 176.300 -0.328 0.000 1.423 241 M CA -0.318 54.389 55.300 -0.988 0.000 1.418 241 M CB -0.116 32.134 32.600 -0.584 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 0.946 120.679 119.914 -0.303 0.000 3.114 242 V HA 0.567 4.658 4.120 -0.049 0.000 0.308 242 V C -0.435 175.661 176.094 0.004 0.000 1.168 242 V CA -0.912 61.364 62.300 -0.040 0.000 1.015 242 V CB 1.978 33.908 31.823 0.179 0.000 1.050 242 V HN 0.741 nan 8.190 nan 0.000 0.433 243 D N 2.201 122.629 120.400 0.047 0.000 2.699 243 D HA -0.152 4.458 4.640 -0.049 0.000 0.239 243 D C 0.227 176.376 176.300 -0.250 0.000 1.136 243 D CA 1.392 55.470 54.000 0.130 0.000 0.668 243 D CB -0.918 39.959 40.800 0.129 0.000 1.060 243 D HN 1.083 nan 8.370 nan 0.000 0.429 244 N N 0.380 118.843 118.700 -0.395 0.000 2.994 244 N HA 0.072 4.783 4.740 -0.049 0.000 0.306 244 N C -0.178 174.995 175.510 -0.562 0.000 1.348 244 N CA -0.594 51.801 53.050 -1.093 0.000 1.109 244 N CB -0.431 37.584 38.487 -0.787 0.000 1.415 244 N HN 0.413 nan 8.380 nan 0.000 0.529 245 W N -0.469 120.687 121.300 -0.241 0.000 2.736 245 W HA 0.533 5.163 4.660 -0.050 0.000 0.335 245 W C -0.468 176.198 176.519 0.245 0.000 1.059 245 W CA -1.079 56.325 57.345 0.098 0.000 1.226 245 W CB 0.711 30.218 29.460 0.078 0.000 1.416 245 W HN -0.121 nan 8.180 nan 0.000 0.505 246 R N 4.271 125.021 120.500 0.416 0.000 2.357 246 R HA 0.378 4.689 4.340 -0.049 0.000 0.296 246 R C -2.074 174.381 176.300 0.258 0.000 1.052 246 R CA -1.393 54.822 56.100 0.192 0.000 0.988 246 R CB 1.260 31.687 30.300 0.212 0.000 1.025 246 R HN 0.180 nan 8.270 nan 0.000 0.469 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.013 176.333 177.300 0.077 0.000 1.256 247 P CA -0.363 62.884 63.100 0.245 0.000 0.795 247 P CB 0.563 32.348 31.700 0.142 0.000 1.038 248 A N 1.796 124.647 122.820 0.050 0.000 2.540 248 A HA 0.102 4.393 4.320 -0.049 0.000 0.239 248 A C 0.454 178.012 177.584 -0.043 0.000 1.061 248 A CA 0.336 52.351 52.037 -0.036 0.000 0.758 248 A CB -0.512 18.463 19.000 -0.041 0.000 0.991 248 A HN 0.434 nan 8.150 nan 0.000 0.502 249 Q N 0.908 120.670 119.800 -0.064 0.000 2.297 249 Q HA 0.480 4.791 4.340 -0.049 0.000 0.269 249 Q C -2.542 173.428 176.000 -0.051 0.000 1.051 249 Q CA -2.121 53.654 55.803 -0.046 0.000 0.869 249 Q CB 0.339 29.063 28.738 -0.024 0.000 1.346 249 Q HN 0.476 nan 8.270 nan 0.000 0.457 250 P HA -0.035 nan 4.420 nan 0.000 0.264 250 P C 0.525 177.804 177.300 -0.035 0.000 1.193 250 P CA -0.030 63.048 63.100 -0.036 0.000 0.763 250 P CB 0.463 32.148 31.700 -0.025 0.000 0.810 251 L N 4.161 125.354 121.223 -0.051 0.000 2.156 251 L HA -0.094 4.216 4.340 -0.049 0.000 0.208 251 L C 1.134 177.996 176.870 -0.014 0.000 1.095 251 L CA 1.566 56.372 54.840 -0.057 0.000 0.770 251 L CB -0.802 41.209 42.059 -0.081 0.000 0.914 251 L HN 0.425 nan 8.230 nan 0.000 0.439 252 K N -1.155 119.239 120.400 -0.009 0.000 1.867 252 K HA -0.364 3.927 4.320 -0.049 0.000 0.140 252 K C 0.367 176.974 176.600 0.013 0.000 1.408 252 K CA 1.687 57.977 56.287 0.005 0.000 0.461 252 K CB -1.302 31.208 32.500 0.017 0.000 0.594 252 K HN 0.299 nan 8.250 nan 0.000 0.888 253 N N 2.260 120.976 118.700 0.026 0.000 3.331 253 N HA 0.120 4.831 4.740 -0.049 0.000 0.303 253 N C -1.230 174.307 175.510 0.045 0.000 1.326 253 N CA 0.161 53.229 53.050 0.029 0.000 1.207 253 N CB 0.045 38.550 38.487 0.029 0.000 1.477 253 N HN 0.216 nan 8.380 nan 0.000 0.541 254 R N 0.258 120.785 120.500 0.044 0.000 2.744 254 R HA 0.391 4.701 4.340 -0.049 0.000 0.279 254 R C -0.838 175.492 176.300 0.050 0.000 0.977 254 R CA -0.752 55.390 56.100 0.070 0.000 0.906 254 R CB 2.039 32.405 30.300 0.110 0.000 1.197 254 R HN 0.289 nan 8.270 nan 0.000 0.463 255 Q N 1.784 121.628 119.800 0.072 0.000 2.333 255 Q HA 0.457 4.768 4.340 -0.049 0.000 0.267 255 Q C -0.708 175.352 176.000 0.100 0.000 1.012 255 Q CA -0.627 55.211 55.803 0.058 0.000 0.824 255 Q CB 2.550 31.317 28.738 0.049 0.000 1.290 255 Q HN 0.425 nan 8.270 nan 0.000 0.449 256 I N 3.138 123.751 120.570 0.072 0.000 2.371 256 I HA 0.240 4.380 4.170 -0.049 0.000 0.290 256 I C -0.036 176.168 176.117 0.145 0.000 1.028 256 I CA -0.477 60.902 61.300 0.131 0.000 1.345 256 I CB 0.537 38.553 38.000 0.027 0.000 1.407 256 I HN 0.244 nan 8.210 nan 0.000 0.501 257 K N 5.160 125.677 120.400 0.195 0.000 2.164 257 K HA 0.721 5.012 4.320 -0.049 0.000 0.258 257 K C -0.653 176.028 176.600 0.134 0.000 0.951 257 K CA -0.616 55.739 56.287 0.115 0.000 0.844 257 K CB 2.276 34.814 32.500 0.064 0.000 1.099 257 K HN 0.654 nan 8.250 nan 0.000 0.435 258 A N 0.859 123.655 122.820 -0.041 0.000 2.324 258 A HA 0.331 4.621 4.320 -0.049 0.000 0.330 258 A C 0.901 178.238 177.584 -0.411 0.000 1.165 258 A CA -0.407 51.431 52.037 -0.332 0.000 0.813 258 A CB 0.691 19.298 19.000 -0.656 0.000 1.197 258 A HN 0.734 nan 8.150 nan 0.000 0.484 259 S N 0.894 116.253 115.700 -0.568 0.000 2.562 259 S HA 0.237 4.677 4.470 -0.049 0.000 0.221 259 S C 0.169 174.776 174.600 0.012 0.000 0.975 259 S CA 0.387 58.316 58.200 -0.450 0.000 0.918 259 S CB -0.717 61.836 63.200 -1.079 0.000 0.772 259 S HN 1.084 nan 8.310 nan 0.000 0.531 260 F N -0.983 118.941 119.950 -0.043 0.000 2.588 260 F HA 0.948 5.446 4.527 -0.049 0.000 0.314 260 F C -0.121 175.595 175.800 -0.140 0.000 1.069 260 F CA -1.441 56.498 58.000 -0.100 0.000 0.931 260 F CB 0.715 39.595 39.000 -0.201 0.000 1.260 260 F HN 0.076 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.259 120.400 -0.235 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.108 56.287 -0.297 0.000 0.838 261 K CB 0.000 32.230 32.500 -0.450 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543