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 3myq_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 YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.313 175.328 -0.026 0.000 0.993 4 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 4 H CB 0.000 29.783 29.762 0.036 0.000 1.292 5 W N 3.039 124.281 121.300 -0.098 0.000 2.150 5 W HA 0.507 5.196 4.660 0.047 0.000 0.341 5 W C -0.217 176.149 176.519 -0.255 0.000 1.276 5 W CA 0.656 57.892 57.345 -0.182 0.000 1.238 5 W CB 0.353 29.606 29.460 -0.345 0.000 1.128 5 W HN 0.396 nan 8.180 nan 0.000 0.581 6 G N 1.346 110.171 108.800 0.042 0.000 2.635 6 G HA2 0.318 4.282 3.960 0.008 0.000 0.194 6 G HA3 0.318 4.282 3.960 0.008 0.000 0.194 6 G C -1.768 173.020 174.900 -0.187 0.000 1.198 6 G CA -0.690 44.219 45.100 -0.319 0.000 0.972 6 G HN 0.463 nan 8.290 nan 0.000 0.520 7 Y N 1.058 121.283 120.300 -0.126 0.000 2.682 7 Y HA 0.473 5.020 4.550 -0.006 0.000 0.251 7 Y C 1.505 177.320 175.900 -0.142 0.000 1.172 7 Y CA -0.140 57.917 58.100 -0.070 0.000 1.186 7 Y CB 1.033 39.454 38.460 -0.064 0.000 1.216 7 Y HN 0.652 nan 8.280 nan 0.000 0.540 8 G N 0.031 108.795 108.800 -0.060 0.000 2.563 8 G HA2 0.125 4.090 3.960 0.008 0.000 0.283 8 G HA3 0.125 4.090 3.960 0.008 0.000 0.283 8 G C 0.822 175.676 174.900 -0.077 0.000 1.309 8 G CA -0.340 44.727 45.100 -0.056 0.000 1.022 8 G HN 0.104 nan 8.290 nan 0.000 0.501 9 K N -1.023 119.305 120.400 -0.120 0.000 2.103 9 K HA -0.118 4.207 4.320 0.008 0.000 0.207 9 K C 1.871 178.275 176.600 -0.326 0.000 1.048 9 K CA 1.678 57.810 56.287 -0.258 0.000 0.930 9 K CB -0.137 32.106 32.500 -0.429 0.000 0.716 9 K HN 0.587 nan 8.250 nan 0.000 0.444 10 H N -1.430 117.577 119.070 -0.104 0.000 2.592 10 H HA 0.143 4.702 4.556 0.005 0.000 0.265 10 H C 0.246 175.187 175.328 -0.644 0.000 0.955 10 H CA 0.946 56.814 56.048 -0.299 0.000 1.175 10 H CB 0.424 30.078 29.762 -0.181 0.000 1.433 10 H HN 0.380 nan 8.280 nan 0.000 0.537 11 N N -0.057 118.479 118.700 -0.274 0.000 2.232 11 N HA 0.081 4.825 4.740 0.008 0.000 0.240 11 N C 0.694 176.266 175.510 0.103 0.000 1.307 11 N CA -0.009 52.916 53.050 -0.209 0.000 0.859 11 N CB -0.036 38.240 38.487 -0.351 0.000 1.260 11 N HN 0.036 nan 8.380 nan 0.000 0.501 12 G N 1.094 109.931 108.800 0.060 0.000 2.535 12 G HA2 0.346 4.310 3.960 0.008 0.000 0.282 12 G HA3 0.346 4.310 3.960 0.008 0.000 0.282 12 G C -1.531 172.984 174.900 -0.640 0.000 1.350 12 G CA -1.296 43.729 45.100 -0.124 0.000 1.039 12 G HN -0.095 nan 8.290 nan 0.000 0.509 13 P HA -0.153 nan 4.420 nan 0.000 0.217 13 P C 1.703 178.469 177.300 -0.890 0.000 1.151 13 P CA 1.618 63.618 63.100 -1.833 0.000 0.849 13 P CB 0.169 31.169 31.700 -1.166 0.000 0.787 14 E N -1.759 118.146 120.200 -0.491 0.000 2.482 14 E HA -0.178 4.177 4.350 0.008 0.000 0.196 14 E C 1.225 177.692 176.600 -0.222 0.000 1.047 14 E CA 1.127 57.342 56.400 -0.309 0.000 0.869 14 E CB -1.004 28.505 29.700 -0.318 0.000 0.836 14 E HN 0.473 nan 8.360 nan 0.000 0.520 15 H N -1.290 117.745 119.070 -0.058 0.000 2.654 15 H HA 0.061 4.622 4.556 0.009 0.000 0.264 15 H C 0.953 176.398 175.328 0.194 0.000 0.954 15 H CA 0.131 56.232 56.048 0.090 0.000 1.199 15 H CB 0.080 29.915 29.762 0.122 0.000 1.446 15 H HN 0.203 nan 8.280 nan 0.000 0.516 16 W N 1.858 123.258 121.300 0.167 0.000 2.392 16 W HA -0.124 4.541 4.660 0.009 0.000 0.279 16 W C 2.380 178.990 176.519 0.153 0.000 1.225 16 W CA 1.283 58.729 57.345 0.169 0.000 1.233 16 W CB -1.143 28.344 29.460 0.044 0.000 1.122 16 W HN 0.569 nan 8.180 nan 0.000 0.561 17 H N -0.696 118.560 119.070 0.309 0.000 2.457 17 H HA -0.059 4.502 4.556 0.008 0.000 0.297 17 H C 1.816 177.218 175.328 0.123 0.000 1.092 17 H CA 1.903 58.063 56.048 0.187 0.000 1.309 17 H CB -0.642 29.177 29.762 0.095 0.000 1.382 17 H HN 0.024 nan 8.280 nan 0.000 0.535 18 K N 0.097 120.153 120.400 -0.573 0.000 2.057 18 K HA -0.113 4.211 4.320 0.008 0.000 0.206 18 K C 1.402 177.874 176.600 -0.214 0.000 1.050 18 K CA 1.479 57.550 56.287 -0.360 0.000 0.935 18 K CB 0.095 32.417 32.500 -0.297 0.000 0.715 18 K HN 0.348 nan 8.250 nan 0.000 0.439 19 D N -0.577 119.682 120.400 -0.234 0.000 2.213 19 D HA -0.003 4.641 4.640 0.008 0.000 0.205 19 D C -0.201 175.564 176.300 -0.892 0.000 0.961 19 D CA 0.881 54.524 54.000 -0.595 0.000 0.853 19 D CB 0.331 40.657 40.800 -0.789 0.000 0.967 19 D HN 0.029 nan 8.370 nan 0.000 0.496 20 F N -0.161 119.778 119.950 -0.018 0.000 2.550 20 F HA 0.302 4.833 4.527 0.006 0.000 0.348 20 F C -1.841 173.980 175.800 0.035 0.000 1.219 20 F CA -2.034 55.951 58.000 -0.025 0.000 1.203 20 F CB 1.894 40.838 39.000 -0.093 0.000 1.436 20 F HN -0.214 nan 8.300 nan 0.000 0.541 21 P HA -0.097 nan 4.420 nan 0.000 0.228 21 P C 1.981 179.367 177.300 0.143 0.000 1.151 21 P CA 0.982 64.167 63.100 0.142 0.000 0.770 21 P CB 0.344 32.094 31.700 0.083 0.000 0.786 22 I N -0.724 119.930 120.570 0.141 0.000 2.953 22 I HA -0.247 3.928 4.170 0.008 0.000 0.271 22 I C 1.742 177.932 176.117 0.122 0.000 1.286 22 I CA 0.557 61.925 61.300 0.112 0.000 1.449 22 I CB -0.094 37.962 38.000 0.093 0.000 1.086 22 I HN -0.064 nan 8.210 nan 0.000 0.483 23 A N 0.271 123.194 122.820 0.171 0.000 2.019 23 A HA -0.162 4.163 4.320 0.008 0.000 0.219 23 A C 1.914 179.566 177.584 0.113 0.000 1.164 23 A CA 1.157 53.299 52.037 0.175 0.000 0.644 23 A CB -0.225 18.939 19.000 0.273 0.000 0.805 23 A HN 0.420 nan 8.150 nan 0.000 0.449 24 K N 0.214 120.669 120.400 0.091 0.000 2.675 24 K HA 0.236 4.561 4.320 0.008 0.000 0.213 24 K C 0.806 177.430 176.600 0.040 0.000 1.074 24 K CA 0.044 56.353 56.287 0.037 0.000 1.172 24 K CB 0.473 32.974 32.500 0.002 0.000 0.927 24 K HN 0.394 nan 8.250 nan 0.000 0.471 25 G N 0.726 109.560 108.800 0.057 0.000 2.535 25 G HA2 0.001 3.965 3.960 0.008 0.000 0.282 25 G HA3 0.001 3.965 3.960 0.008 0.000 0.282 25 G C 0.519 175.449 174.900 0.051 0.000 1.350 25 G CA -0.350 44.782 45.100 0.054 0.000 1.039 25 G HN 0.100 nan 8.290 nan 0.000 0.509 26 E N -0.630 119.603 120.200 0.054 0.000 2.478 26 E HA 0.002 4.357 4.350 0.008 0.000 0.194 26 E C 1.157 177.805 176.600 0.078 0.000 1.045 26 E CA 0.274 56.708 56.400 0.056 0.000 0.868 26 E CB 0.330 30.060 29.700 0.049 0.000 0.885 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.356 120.915 120.500 0.097 0.000 2.647 27 R HA 0.256 4.601 4.340 0.008 0.000 0.295 27 R C -0.163 176.240 176.300 0.172 0.000 1.267 27 R CA -0.401 55.786 56.100 0.145 0.000 1.386 27 R CB 0.279 30.667 30.300 0.147 0.000 1.309 27 R HN -0.229 nan 8.270 nan 0.000 0.692 28 Q N 0.889 120.771 119.800 0.137 0.000 2.306 28 Q HA 0.390 4.734 4.340 0.008 0.000 0.241 28 Q C -0.409 175.681 176.000 0.151 0.000 0.948 28 Q CA -0.108 55.776 55.803 0.134 0.000 0.886 28 Q CB 2.064 30.855 28.738 0.089 0.000 1.227 28 Q HN 0.331 nan 8.270 nan 0.000 0.457 29 S N 1.961 117.742 115.700 0.135 0.000 2.600 29 S HA 0.645 5.119 4.470 0.008 0.000 0.300 29 S C -2.312 172.244 174.600 -0.075 0.000 1.087 29 S CA -1.140 57.072 58.200 0.020 0.000 0.965 29 S CB 1.981 65.181 63.200 -0.001 0.000 1.089 29 S HN 0.452 nan 8.310 nan 0.000 0.496 30 P HA 0.459 nan 4.420 nan 0.000 0.289 30 P C -0.958 176.138 177.300 -0.340 0.000 1.299 30 P CA -0.390 62.317 63.100 -0.654 0.000 0.766 30 P CB 0.466 31.628 31.700 -0.897 0.000 1.226 31 V N -4.585 115.120 119.914 -0.349 0.000 3.130 31 V HA 0.522 4.647 4.120 0.008 0.000 0.310 31 V C -0.706 175.303 176.094 -0.142 0.000 1.158 31 V CA -1.141 61.020 62.300 -0.231 0.000 1.029 31 V CB 1.396 32.989 31.823 -0.384 0.000 1.057 31 V HN 0.412 nan 8.190 nan 0.000 0.436 32 D N 1.113 121.435 120.400 -0.130 0.000 2.390 32 D HA 0.379 5.023 4.640 0.008 0.000 0.249 32 D C -0.331 175.863 176.300 -0.176 0.000 1.144 32 D CA 0.092 54.025 54.000 -0.112 0.000 0.880 32 D CB 0.729 41.472 40.800 -0.096 0.000 1.182 32 D HN 0.632 nan 8.370 nan 0.000 0.451 33 I N 3.287 123.728 120.570 -0.215 0.000 2.291 33 I HA 0.140 4.315 4.170 0.008 0.000 0.290 33 I C -0.143 175.771 176.117 -0.339 0.000 1.050 33 I CA -0.552 60.521 61.300 -0.378 0.000 1.245 33 I CB 1.080 38.680 38.000 -0.668 0.000 1.405 33 I HN 0.396 nan 8.210 nan 0.000 0.478 34 D N 4.274 124.532 120.400 -0.238 0.000 2.365 34 D HA 0.061 4.705 4.640 0.008 0.000 0.237 34 D C 1.518 177.729 176.300 -0.149 0.000 1.190 34 D CA -0.237 53.677 54.000 -0.143 0.000 0.867 34 D CB 1.047 41.804 40.800 -0.071 0.000 1.050 34 D HN 0.647 nan 8.370 nan 0.000 0.491 35 T N 0.680 115.130 114.554 -0.173 0.000 2.962 35 T HA -0.182 4.172 4.350 0.008 0.000 0.270 35 T C 1.403 176.014 174.700 -0.149 0.000 1.088 35 T CA 1.165 63.181 62.100 -0.140 0.000 1.127 35 T CB -0.341 68.472 68.868 -0.092 0.000 0.883 35 T HN 0.505 nan 8.240 nan 0.000 0.493 36 H N 0.405 119.495 119.070 0.034 0.000 2.436 36 H HA 0.147 4.707 4.556 0.008 0.000 0.294 36 H C 2.400 177.740 175.328 0.021 0.000 1.048 36 H CA 1.558 57.626 56.048 0.033 0.000 1.353 36 H CB 0.064 29.838 29.762 0.020 0.000 1.414 36 H HN 0.338 nan 8.280 nan 0.000 0.536 37 T N 0.165 114.771 114.554 0.086 0.000 3.014 37 T HA 0.151 4.505 4.350 0.008 0.000 0.263 37 T C 1.081 175.803 174.700 0.036 0.000 1.078 37 T CA 0.465 62.594 62.100 0.049 0.000 1.135 37 T CB -0.211 68.668 68.868 0.019 0.000 0.895 37 T HN 0.363 nan 8.240 nan 0.000 0.480 38 A N 2.013 124.850 122.820 0.029 0.000 2.540 38 A HA 0.349 4.674 4.320 0.008 0.000 0.239 38 A C 0.311 177.936 177.584 0.068 0.000 1.061 38 A CA -0.114 51.961 52.037 0.063 0.000 0.758 38 A CB 0.019 19.098 19.000 0.131 0.000 0.991 38 A HN 0.234 nan 8.150 nan 0.000 0.502 39 K N 2.403 122.843 120.400 0.066 0.000 2.248 39 K HA 0.313 4.638 4.320 0.008 0.000 0.281 39 K C -0.745 175.880 176.600 0.041 0.000 1.054 39 K CA -0.392 55.925 56.287 0.049 0.000 0.903 39 K CB 0.209 32.729 32.500 0.032 0.000 1.077 39 K HN 0.563 nan 8.250 nan 0.000 0.474 40 Y N 3.497 123.739 120.300 -0.098 0.000 2.632 40 Y HA 0.155 4.710 4.550 0.007 0.000 0.329 40 Y C -0.564 175.282 175.900 -0.090 0.000 1.174 40 Y CA 0.044 58.053 58.100 -0.152 0.000 1.469 40 Y CB 0.531 38.892 38.460 -0.164 0.000 1.242 40 Y HN 0.670 nan 8.280 nan 0.000 0.540 41 D N 9.265 129.297 120.400 -0.613 0.000 2.461 41 D HA 0.258 4.902 4.640 0.008 0.000 0.240 41 D C -2.021 173.828 176.300 -0.753 0.000 1.094 41 D CA -2.418 51.259 54.000 -0.538 0.000 0.868 41 D CB 1.555 42.221 40.800 -0.223 0.000 1.062 41 D HN 0.404 nan 8.370 nan 0.000 0.530 42 P HA -0.105 nan 4.420 nan 0.000 0.230 42 P C 0.975 178.140 177.300 -0.225 0.000 1.158 42 P CA 0.514 63.286 63.100 -0.546 0.000 0.769 42 P CB 0.253 31.763 31.700 -0.315 0.000 0.807 43 S N -1.276 114.309 115.700 -0.191 0.000 2.562 43 S HA 0.056 4.531 4.470 0.008 0.000 0.221 43 S C 0.906 175.474 174.600 -0.053 0.000 0.975 43 S CA -0.315 57.830 58.200 -0.091 0.000 0.918 43 S CB -1.011 62.147 63.200 -0.070 0.000 0.772 43 S HN 0.035 nan 8.310 nan 0.000 0.531 44 L N 2.108 123.290 121.223 -0.068 0.000 2.426 44 L HA 0.291 4.635 4.340 0.008 0.000 0.271 44 L C 0.398 177.299 176.870 0.053 0.000 1.169 44 L CA -0.166 54.686 54.840 0.020 0.000 0.836 44 L CB 0.665 42.739 42.059 0.025 0.000 1.112 44 L HN 0.191 nan 8.230 nan 0.000 0.465 45 K N 3.384 123.842 120.400 0.098 0.000 2.106 45 K HA 0.424 4.748 4.320 0.008 0.000 0.246 45 K C -2.344 174.342 176.600 0.144 0.000 0.987 45 K CA -1.775 54.560 56.287 0.079 0.000 0.904 45 K CB 0.438 32.962 32.500 0.040 0.000 1.071 45 K HN 0.281 nan 8.250 nan 0.000 0.453 46 P HA -0.044 nan 4.420 nan 0.000 0.266 46 P C -0.675 176.664 177.300 0.066 0.000 1.195 46 P CA -0.354 62.813 63.100 0.111 0.000 0.768 46 P CB 0.341 32.066 31.700 0.041 0.000 0.838 47 L N 2.393 123.648 121.223 0.053 0.000 2.456 47 L HA 0.215 4.560 4.340 0.008 0.000 0.272 47 L C 0.411 177.207 176.870 -0.123 0.000 1.189 47 L CA 0.585 55.349 54.840 -0.126 0.000 0.846 47 L CB 0.352 42.284 42.059 -0.211 0.000 1.111 47 L HN 0.282 nan 8.230 nan 0.000 0.475 48 S N 4.071 119.675 115.700 -0.161 0.000 2.520 48 S HA 0.561 5.036 4.470 0.008 0.000 0.324 48 S C -0.916 173.544 174.600 -0.234 0.000 1.069 48 S CA -0.718 57.388 58.200 -0.157 0.000 1.121 48 S CB 0.351 63.481 63.200 -0.117 0.000 0.971 48 S HN 0.394 nan 8.310 nan 0.000 0.463 49 V N 5.359 125.102 119.914 -0.284 0.000 2.328 49 V HA 0.431 4.556 4.120 0.008 0.000 0.278 49 V C -0.070 175.781 176.094 -0.405 0.000 1.021 49 V CA -0.552 61.465 62.300 -0.472 0.000 0.838 49 V CB 1.262 32.732 31.823 -0.588 0.000 0.999 49 V HN 0.867 nan 8.190 nan 0.000 0.447 50 S N 5.030 120.552 115.700 -0.296 0.000 2.426 50 S HA 0.435 4.909 4.470 0.008 0.000 0.236 50 S C -0.212 174.441 174.600 0.087 0.000 1.368 50 S CA -0.370 57.771 58.200 -0.098 0.000 1.154 50 S CB 0.101 63.275 63.200 -0.043 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 1.677 121.958 120.300 -0.033 0.000 2.507 51 Y HA 0.108 4.664 4.550 0.010 0.000 0.254 51 Y C 1.758 177.653 175.900 -0.010 0.000 1.171 51 Y CA -1.522 56.561 58.100 -0.028 0.000 1.238 51 Y CB -0.339 38.099 38.460 -0.037 0.000 1.148 51 Y HN 0.543 nan 8.280 nan 0.000 0.525 52 D N -0.435 120.040 120.400 0.126 0.000 2.158 52 D HA -0.203 4.442 4.640 0.008 0.000 0.197 52 D C 0.870 177.211 176.300 0.068 0.000 0.995 52 D CA 1.163 55.207 54.000 0.073 0.000 0.846 52 D CB 0.028 40.852 40.800 0.039 0.000 0.941 52 D HN 0.252 nan 8.370 nan 0.000 0.456 53 Q N 0.202 120.047 119.800 0.076 0.000 2.188 53 Q HA 0.386 4.730 4.340 0.008 0.000 0.212 53 Q C 0.032 176.086 176.000 0.090 0.000 0.846 53 Q CA -0.304 55.539 55.803 0.067 0.000 0.989 53 Q CB 0.795 29.566 28.738 0.054 0.000 1.114 53 Q HN 0.322 nan 8.270 nan 0.000 0.488 54 A N 0.942 123.825 122.820 0.106 0.000 2.565 54 A HA 0.187 4.511 4.320 0.008 0.000 0.237 54 A C 0.113 177.837 177.584 0.233 0.000 1.053 54 A CA 0.652 52.781 52.037 0.154 0.000 0.755 54 A CB 0.205 19.262 19.000 0.095 0.000 0.980 54 A HN 0.098 nan 8.150 nan 0.000 0.506 55 T N 2.654 117.397 114.554 0.316 0.000 2.977 55 T HA 0.421 4.776 4.350 0.008 0.000 0.346 55 T C 0.303 175.080 174.700 0.129 0.000 1.140 55 T CA 0.066 62.285 62.100 0.198 0.000 1.040 55 T CB 0.260 69.201 68.868 0.121 0.000 1.046 55 T HN 0.974 nan 8.240 nan 0.000 0.494 56 S N 3.229 118.883 115.700 -0.077 0.000 2.585 56 S HA 0.471 4.946 4.470 0.008 0.000 0.273 56 S C 0.882 175.331 174.600 -0.253 0.000 1.339 56 S CA -0.713 57.148 58.200 -0.565 0.000 1.028 56 S CB 0.819 63.721 63.200 -0.496 0.000 0.906 56 S HN 0.585 nan 8.310 nan 0.000 0.528 57 L N 0.378 121.445 121.223 -0.261 0.000 2.641 57 L HA 0.492 4.837 4.340 0.008 0.000 0.207 57 L C 1.127 177.966 176.870 -0.053 0.000 1.049 57 L CA -0.011 54.763 54.840 -0.110 0.000 0.866 57 L CB 0.239 42.250 42.059 -0.079 0.000 1.264 57 L HN 0.744 nan 8.230 nan 0.000 0.483 58 R N -0.160 120.300 120.500 -0.067 0.000 2.692 58 R HA 0.523 4.868 4.340 0.008 0.000 0.269 58 R C -2.091 174.146 176.300 -0.105 0.000 1.030 58 R CA -0.551 55.531 56.100 -0.031 0.000 0.882 58 R CB 2.691 32.957 30.300 -0.058 0.000 1.250 58 R HN -0.013 nan 8.270 nan 0.000 0.465 59 I N 3.560 124.038 120.570 -0.152 0.000 2.509 59 I HA 0.494 4.668 4.170 0.008 0.000 0.293 59 I C -1.768 174.242 176.117 -0.179 0.000 1.020 59 I CA -1.122 60.002 61.300 -0.293 0.000 1.088 59 I CB 1.776 39.391 38.000 -0.642 0.000 1.267 59 I HN 0.576 nan 8.210 nan 0.000 0.430 60 L N 7.989 129.137 121.223 -0.125 0.000 2.409 60 L HA 0.512 4.857 4.340 0.008 0.000 0.272 60 L C -1.151 175.700 176.870 -0.033 0.000 0.980 60 L CA -0.303 54.490 54.840 -0.080 0.000 0.826 60 L CB 1.663 43.675 42.059 -0.077 0.000 1.268 60 L HN 0.593 nan 8.230 nan 0.000 0.407 61 N N 2.892 121.574 118.700 -0.030 0.000 2.406 61 N HA 0.122 4.866 4.740 0.008 0.000 0.251 61 N C -0.062 175.429 175.510 -0.031 0.000 1.069 61 N CA -0.115 52.938 53.050 0.005 0.000 0.947 61 N CB 0.669 39.158 38.487 0.003 0.000 1.111 61 N HN 0.773 nan 8.380 nan 0.000 0.497 62 N N 3.081 121.728 118.700 -0.088 0.000 2.268 62 N HA 0.153 4.897 4.740 0.008 0.000 0.204 62 N C 1.058 176.522 175.510 -0.077 0.000 1.124 62 N CA 0.303 53.282 53.050 -0.118 0.000 0.838 62 N CB 0.072 38.431 38.487 -0.212 0.000 0.994 62 N HN 0.642 nan 8.380 nan 0.000 0.489 63 G N 0.539 109.335 108.800 -0.007 0.000 2.217 63 G HA2 -0.342 3.622 3.960 0.008 0.000 0.246 63 G HA3 -0.342 3.622 3.960 0.008 0.000 0.246 63 G C 0.718 175.768 174.900 0.249 0.000 0.990 63 G CA 0.610 45.767 45.100 0.095 0.000 0.627 63 G HN 0.728 nan 8.290 nan 0.000 0.522 64 H N -1.334 117.829 119.070 0.155 0.000 3.400 64 H HA 0.725 5.290 4.556 0.014 0.000 0.251 64 H C 0.833 176.281 175.328 0.200 0.000 1.040 64 H CA 1.076 57.302 56.048 0.295 0.000 1.175 64 H CB 0.241 30.144 29.762 0.234 0.000 1.487 64 H HN 1.379 nan 8.280 nan 0.000 0.505 65 A N 1.088 123.818 122.820 -0.149 0.000 2.524 65 A HA 0.524 4.849 4.320 0.008 0.000 0.303 65 A C -1.862 175.706 177.584 -0.027 0.000 1.195 65 A CA -0.639 51.329 52.037 -0.114 0.000 0.651 65 A CB 0.624 19.486 19.000 -0.230 0.000 1.323 65 A HN 0.228 nan 8.150 nan 0.000 0.479 66 F N -0.044 119.930 119.950 0.040 0.000 2.508 66 F HA 0.822 5.340 4.527 -0.015 0.000 0.325 66 F C -0.626 175.134 175.800 -0.068 0.000 1.090 66 F CA -1.256 56.698 58.000 -0.078 0.000 0.945 66 F CB 1.282 40.195 39.000 -0.145 0.000 1.156 66 F HN 0.274 nan 8.300 nan 0.000 0.463 67 N N 1.967 120.656 118.700 -0.018 0.000 2.372 67 N HA 0.434 5.179 4.740 0.008 0.000 0.291 67 N C -1.239 174.156 175.510 -0.193 0.000 1.024 67 N CA -0.631 52.356 53.050 -0.106 0.000 0.873 67 N CB 2.373 40.797 38.487 -0.105 0.000 1.206 67 N HN 0.536 nan 8.380 nan 0.000 0.486 68 V N 2.315 121.957 119.914 -0.454 0.000 2.385 68 V HA 0.206 4.331 4.120 0.008 0.000 0.269 68 V C 0.396 176.234 176.094 -0.427 0.000 1.043 68 V CA -0.442 61.481 62.300 -0.629 0.000 0.906 68 V CB 0.511 31.605 31.823 -1.215 0.000 0.995 68 V HN 0.534 nan 8.190 nan 0.000 0.467 69 E N 3.909 123.908 120.200 -0.336 0.000 2.214 69 E HA 0.632 4.987 4.350 0.008 0.000 0.274 69 E C -1.322 175.066 176.600 -0.354 0.000 0.977 69 E CA -0.402 55.891 56.400 -0.178 0.000 0.827 69 E CB 1.879 31.504 29.700 -0.124 0.000 1.130 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.441 120.382 119.950 -0.015 0.000 2.579 70 F HA 0.179 4.711 4.527 0.008 0.000 0.324 70 F C 0.139 175.965 175.800 0.042 0.000 1.058 70 F CA -1.068 56.945 58.000 0.022 0.000 0.944 70 F CB 1.335 40.343 39.000 0.013 0.000 1.245 70 F HN 0.308 nan 8.300 nan 0.000 0.477 71 D N 1.417 121.943 120.400 0.209 0.000 2.346 71 D HA 0.081 4.725 4.640 0.008 0.000 0.260 71 D C -0.123 176.301 176.300 0.206 0.000 1.252 71 D CA -0.097 54.002 54.000 0.166 0.000 0.895 71 D CB 0.401 41.273 40.800 0.120 0.000 1.097 71 D HN 0.501 nan 8.370 nan 0.000 0.489 72 D N 1.081 121.622 120.400 0.235 0.000 2.643 72 D HA -0.025 4.620 4.640 0.008 0.000 0.244 72 D C 0.613 177.100 176.300 0.313 0.000 1.257 72 D CA -0.258 53.914 54.000 0.288 0.000 0.831 72 D CB -0.365 40.739 40.800 0.507 0.000 1.043 72 D HN 0.177 nan 8.370 nan 0.000 0.488 73 S N -1.438 114.387 115.700 0.207 0.000 2.556 73 S HA 0.146 4.620 4.470 0.008 0.000 0.216 73 S C 0.618 175.299 174.600 0.136 0.000 0.970 73 S CA -0.254 58.056 58.200 0.184 0.000 0.912 73 S CB 0.165 63.443 63.200 0.129 0.000 0.790 73 S HN 0.242 nan 8.310 nan 0.000 0.504 74 Q N 0.012 119.876 119.800 0.106 0.000 2.626 74 Q HA 0.359 4.704 4.340 0.008 0.000 0.300 74 Q C -1.927 174.090 176.000 0.027 0.000 0.988 74 Q CA -0.952 54.888 55.803 0.062 0.000 0.761 74 Q CB 1.069 29.839 28.738 0.053 0.000 1.494 74 Q HN 0.098 nan 8.270 nan 0.000 0.439 75 D N 1.545 121.945 120.400 0.001 0.000 2.422 75 D HA 0.154 4.798 4.640 0.008 0.000 0.227 75 D C 0.030 176.333 176.300 0.006 0.000 1.190 75 D CA 0.364 54.349 54.000 -0.026 0.000 0.905 75 D CB 0.741 41.518 40.800 -0.038 0.000 1.034 75 D HN 0.329 nan 8.370 nan 0.000 0.507 76 K N 0.434 120.846 120.400 0.020 0.000 2.403 76 K HA 0.305 4.629 4.320 0.008 0.000 0.199 76 K C 0.241 176.878 176.600 0.062 0.000 1.199 76 K CA -0.010 56.305 56.287 0.047 0.000 0.924 76 K CB 1.127 33.668 32.500 0.069 0.000 1.137 76 K HN 0.212 nan 8.250 nan 0.000 0.510 77 A N 1.976 124.826 122.820 0.051 0.000 2.522 77 A HA 0.505 4.830 4.320 0.008 0.000 0.285 77 A C -0.769 176.909 177.584 0.157 0.000 1.198 77 A CA -0.634 51.469 52.037 0.109 0.000 0.742 77 A CB 0.757 19.668 19.000 -0.150 0.000 1.176 77 A HN 0.009 nan 8.150 nan 0.000 0.444 78 V N 0.626 120.653 119.914 0.189 0.000 2.876 78 V HA 0.899 5.024 4.120 0.008 0.000 0.312 78 V C -1.051 175.051 176.094 0.013 0.000 1.085 78 V CA -0.992 61.366 62.300 0.095 0.000 0.945 78 V CB 1.633 33.452 31.823 -0.007 0.000 1.017 78 V HN 0.896 nan 8.190 nan 0.000 0.428 79 L N 3.635 124.806 121.223 -0.088 0.000 2.329 79 L HA 0.924 5.269 4.340 0.008 0.000 0.279 79 L C -0.251 176.512 176.870 -0.178 0.000 1.014 79 L CA 0.250 54.918 54.840 -0.287 0.000 0.814 79 L CB 1.409 43.033 42.059 -0.725 0.000 1.257 79 L HN 0.993 nan 8.230 nan 0.000 0.424 80 K N 2.196 122.486 120.400 -0.184 0.000 2.507 80 K HA 0.875 5.199 4.320 0.008 0.000 0.284 80 K C -0.204 176.311 176.600 -0.142 0.000 1.038 80 K CA -0.359 55.861 56.287 -0.112 0.000 0.903 80 K CB 0.976 33.439 32.500 -0.062 0.000 1.531 80 K HN 0.889 nan 8.250 nan 0.000 0.430 81 G N 0.007 108.752 108.800 -0.093 0.000 2.569 81 G HA2 0.131 4.096 3.960 0.008 0.000 0.259 81 G HA3 0.131 4.096 3.960 0.008 0.000 0.259 81 G C 0.610 175.438 174.900 -0.119 0.000 1.263 81 G CA 0.186 45.236 45.100 -0.082 0.000 0.928 81 G HN 1.521 nan 8.290 nan 0.000 0.572 82 G N -0.922 107.830 108.800 -0.080 0.000 2.574 82 G HA2 -0.040 3.925 3.960 0.008 0.000 0.286 82 G HA3 -0.040 3.925 3.960 0.008 0.000 0.286 82 G C -0.437 174.453 174.900 -0.016 0.000 1.212 82 G CA 1.638 46.677 45.100 -0.102 0.000 0.979 82 G HN 1.534 nan 8.290 nan 0.000 0.557 83 P HA 0.226 nan 4.420 nan 0.000 0.249 83 P C 0.734 178.007 177.300 -0.045 0.000 1.229 83 P CA 0.416 63.512 63.100 -0.007 0.000 0.788 83 P CB 0.033 31.738 31.700 0.007 0.000 1.072 84 L N 0.421 121.587 121.223 -0.095 0.000 2.375 84 L HA 0.337 4.681 4.340 0.008 0.000 0.271 84 L C 0.450 177.334 176.870 0.024 0.000 1.107 84 L CA -0.559 54.242 54.840 -0.064 0.000 0.806 84 L CB 0.455 42.417 42.059 -0.162 0.000 1.146 84 L HN -0.241 nan 8.230 nan 0.000 0.447 85 D N 1.653 122.105 120.400 0.087 0.000 2.177 85 D HA 0.496 5.140 4.640 0.008 0.000 0.247 85 D C 0.538 176.887 176.300 0.082 0.000 1.063 85 D CA 0.529 54.566 54.000 0.061 0.000 0.867 85 D CB 1.846 42.669 40.800 0.040 0.000 1.168 85 D HN 0.753 nan 8.370 nan 0.000 0.445 86 G N 2.011 110.823 108.800 0.021 0.000 2.645 86 G HA2 -0.190 3.774 3.960 0.008 0.000 0.246 86 G HA3 -0.190 3.774 3.960 0.008 0.000 0.246 86 G C -0.473 174.442 174.900 0.025 0.000 1.322 86 G CA -0.370 44.714 45.100 -0.026 0.000 0.898 86 G HN 0.552 nan 8.290 nan 0.000 0.573 87 T N 0.546 115.043 114.554 -0.094 0.000 2.848 87 T HA 0.612 4.967 4.350 0.008 0.000 0.285 87 T C -1.322 173.274 174.700 -0.173 0.000 0.995 87 T CA -0.145 61.919 62.100 -0.060 0.000 0.970 87 T CB 1.359 70.161 68.868 -0.111 0.000 0.976 87 T HN 0.535 nan 8.240 nan 0.000 0.441 88 Y N 1.695 121.883 120.300 -0.187 0.000 2.341 88 Y HA 0.505 5.059 4.550 0.006 0.000 0.338 88 Y C 0.735 176.509 175.900 -0.211 0.000 0.965 88 Y CA -1.101 56.879 58.100 -0.200 0.000 1.108 88 Y CB 1.278 39.653 38.460 -0.142 0.000 1.180 88 Y HN 0.294 nan 8.280 nan 0.000 0.458 89 R N 2.666 122.961 120.500 -0.342 0.000 2.312 89 R HA 0.351 4.695 4.340 0.008 0.000 0.311 89 R C -0.898 175.284 176.300 -0.196 0.000 1.004 89 R CA -1.198 54.680 56.100 -0.371 0.000 0.902 89 R CB 1.381 31.163 30.300 -0.863 0.000 1.073 89 R HN 0.599 nan 8.270 nan 0.000 0.457 90 L N 4.468 125.667 121.223 -0.040 0.000 2.513 90 L HA 0.032 4.377 4.340 0.008 0.000 0.272 90 L C 0.728 177.544 176.870 -0.089 0.000 1.187 90 L CA 0.897 55.576 54.840 -0.268 0.000 0.895 90 L CB 0.370 42.125 42.059 -0.507 0.000 1.147 90 L HN 0.775 nan 8.230 nan 0.000 0.483 91 I N 2.576 123.161 120.570 0.026 0.000 3.445 91 I HA 0.156 4.331 4.170 0.008 0.000 0.288 91 I C -0.194 176.035 176.117 0.187 0.000 1.198 91 I CA 0.078 61.498 61.300 0.200 0.000 1.417 91 I CB 0.279 38.455 38.000 0.294 0.000 1.205 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.305 120.173 119.800 0.113 0.000 2.633 92 Q HA 0.382 4.726 4.340 0.008 0.000 0.289 92 Q C -1.225 174.872 176.000 0.162 0.000 0.940 92 Q CA -0.830 55.075 55.803 0.170 0.000 0.785 92 Q CB 1.327 30.095 28.738 0.051 0.000 1.467 92 Q HN 0.163 nan 8.270 nan 0.000 0.401 93 F N -1.158 118.877 119.950 0.143 0.000 2.593 93 F HA 0.934 5.470 4.527 0.014 0.000 0.320 93 F C -0.596 175.169 175.800 -0.059 0.000 1.060 93 F CA -0.607 57.369 58.000 -0.040 0.000 0.940 93 F CB 1.885 40.813 39.000 -0.120 0.000 1.268 93 F HN 0.877 nan 8.300 nan 0.000 0.475 94 H N -0.903 118.199 119.070 0.054 0.000 2.918 94 H HA 0.604 5.168 4.556 0.013 0.000 0.303 94 H C -2.302 172.814 175.328 -0.354 0.000 1.380 94 H CA -1.188 54.735 56.048 -0.209 0.000 1.134 94 H CB 1.572 31.221 29.762 -0.188 0.000 1.842 94 H HN 0.673 nan 8.280 nan 0.000 0.533 95 F N -0.174 119.666 119.950 -0.183 0.000 2.611 95 F HA 0.486 5.014 4.527 0.000 0.000 0.324 95 F C 0.160 175.955 175.800 -0.008 0.000 1.061 95 F CA -0.688 57.306 58.000 -0.010 0.000 0.954 95 F CB 1.956 41.018 39.000 0.104 0.000 1.301 95 F HN 0.409 nan 8.300 nan 0.000 0.482 96 H N -0.070 119.298 119.070 0.498 0.000 2.572 96 H HA 0.435 4.999 4.556 0.014 0.000 0.359 96 H C -1.445 174.206 175.328 0.537 0.000 1.134 96 H CA -0.904 55.345 56.048 0.336 0.000 1.187 96 H CB 2.280 32.202 29.762 0.266 0.000 1.597 96 H HN 0.812 nan 8.280 nan 0.000 0.524 97 W N 0.829 122.363 121.300 0.391 0.000 3.025 97 W HA 0.641 5.294 4.660 -0.011 0.000 0.343 97 W C -0.914 175.813 176.519 0.347 0.000 1.246 97 W CA -1.329 56.214 57.345 0.330 0.000 1.178 97 W CB 0.461 30.148 29.460 0.380 0.000 1.463 97 W HN 0.721 nan 8.180 nan 0.000 0.578 98 G N -0.217 108.877 108.800 0.489 0.000 2.601 98 G HA2 0.429 4.393 3.960 0.008 0.000 0.317 98 G HA3 0.429 4.393 3.960 0.008 0.000 0.317 98 G C 0.256 175.391 174.900 0.390 0.000 1.246 98 G CA -0.415 44.923 45.100 0.396 0.000 1.012 98 G HN 0.982 nan 8.290 nan 0.000 0.494 99 S N -1.460 114.425 115.700 0.308 0.000 2.527 99 S HA 0.288 4.762 4.470 0.008 0.000 0.222 99 S C 0.581 175.290 174.600 0.181 0.000 0.985 99 S CA 0.091 58.433 58.200 0.236 0.000 0.921 99 S CB -0.360 62.958 63.200 0.197 0.000 0.772 99 S HN 0.314 nan 8.310 nan 0.000 0.529 100 L N 0.376 121.700 121.223 0.168 0.000 2.415 100 L HA 0.492 4.837 4.340 0.008 0.000 0.256 100 L C -0.151 176.772 176.870 0.089 0.000 1.010 100 L CA -0.891 54.014 54.840 0.108 0.000 0.826 100 L CB 1.544 43.656 42.059 0.089 0.000 1.405 100 L HN -0.214 nan 8.230 nan 0.000 0.410 101 D N 1.172 121.604 120.400 0.053 0.000 2.264 101 D HA -0.078 4.567 4.640 0.008 0.000 0.208 101 D C 1.758 178.064 176.300 0.010 0.000 0.966 101 D CA 1.322 55.343 54.000 0.035 0.000 0.864 101 D CB 0.102 40.911 40.800 0.015 0.000 0.933 101 D HN 0.810 nan 8.370 nan 0.000 0.499 102 G N -0.039 108.760 108.800 -0.001 0.000 2.956 102 G HA2 -0.038 3.926 3.960 0.008 0.000 0.207 102 G HA3 -0.038 3.926 3.960 0.008 0.000 0.207 102 G C 0.443 175.294 174.900 -0.082 0.000 1.162 102 G CA 0.076 45.151 45.100 -0.042 0.000 0.796 102 G HN 0.367 nan 8.290 nan 0.000 0.527 103 Q N -3.561 116.190 119.800 -0.082 0.000 2.534 103 Q HA 0.588 4.932 4.340 0.008 0.000 0.290 103 Q C 0.098 175.938 176.000 -0.268 0.000 0.991 103 Q CA -0.502 55.150 55.803 -0.252 0.000 0.783 103 Q CB 1.401 30.032 28.738 -0.179 0.000 1.470 103 Q HN 0.409 nan 8.270 nan 0.000 0.406 104 G N 0.503 108.857 108.800 -0.744 0.000 3.211 104 G HA2 -0.173 3.791 3.960 0.008 0.000 0.202 104 G HA3 -0.173 3.791 3.960 0.008 0.000 0.202 104 G C 0.070 174.800 174.900 -0.284 0.000 1.035 104 G CA 0.071 44.921 45.100 -0.417 0.000 0.846 104 G HN 1.154 nan 8.290 nan 0.000 0.464 105 S N 0.487 116.076 115.700 -0.186 0.000 2.593 105 S HA 0.600 5.075 4.470 0.008 0.000 0.269 105 S C 0.850 175.453 174.600 0.006 0.000 1.334 105 S CA 0.609 58.872 58.200 0.105 0.000 1.015 105 S CB 2.070 65.494 63.200 0.374 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.789 121.090 120.200 0.168 0.000 2.065 106 E HA 0.029 4.383 4.350 0.008 0.000 0.191 106 E C -0.118 176.467 176.600 -0.025 0.000 0.960 106 E CA 0.442 56.892 56.400 0.085 0.000 0.824 106 E CB -0.247 29.444 29.700 -0.016 0.000 0.793 106 E HN 0.784 nan 8.360 nan 0.000 0.459 107 H N 0.871 120.049 119.070 0.180 0.000 2.771 107 H HA 0.089 4.650 4.556 0.007 0.000 0.364 107 H C 0.194 175.685 175.328 0.272 0.000 1.133 107 H CA 0.560 56.733 56.048 0.208 0.000 1.423 107 H CB 0.746 30.672 29.762 0.274 0.000 1.425 107 H HN 0.060 nan 8.280 nan 0.000 0.606 108 T N -1.040 113.635 114.554 0.201 0.000 2.930 108 T HA 0.645 5.000 4.350 0.008 0.000 0.290 108 T C -0.762 173.913 174.700 -0.042 0.000 1.052 108 T CA -1.021 61.094 62.100 0.024 0.000 1.017 108 T CB 1.313 70.152 68.868 -0.050 0.000 1.137 108 T HN 0.281 nan 8.240 nan 0.000 0.511 109 V N 2.220 122.051 119.914 -0.138 0.000 2.409 109 V HA 0.345 4.470 4.120 0.008 0.000 0.290 109 V C -0.618 175.392 176.094 -0.140 0.000 1.017 109 V CA -0.692 61.503 62.300 -0.176 0.000 0.841 109 V CB 0.974 32.730 31.823 -0.112 0.000 1.003 109 V HN 1.113 nan 8.190 nan 0.000 0.426 110 D N 4.942 125.261 120.400 -0.135 0.000 2.701 110 D HA -0.190 4.455 4.640 0.008 0.000 0.235 110 D C 1.061 177.314 176.300 -0.079 0.000 1.155 110 D CA 1.026 54.979 54.000 -0.078 0.000 0.649 110 D CB -0.456 40.324 40.800 -0.034 0.000 1.050 110 D HN 0.843 nan 8.370 nan 0.000 0.425 111 K N -2.897 117.448 120.400 -0.092 0.000 3.547 111 K HA -0.261 4.063 4.320 0.008 0.000 0.309 111 K C 0.601 177.128 176.600 -0.121 0.000 1.324 111 K CA 1.312 57.547 56.287 -0.087 0.000 0.988 111 K CB -1.380 31.083 32.500 -0.062 0.000 1.261 111 K HN 0.580 nan 8.250 nan 0.000 0.444 112 K N 2.558 122.859 120.400 -0.166 0.000 2.368 112 K HA 0.109 4.433 4.320 0.008 0.000 0.282 112 K C -0.446 175.978 176.600 -0.295 0.000 1.035 112 K CA 0.176 56.309 56.287 -0.256 0.000 0.973 112 K CB 0.484 32.774 32.500 -0.350 0.000 0.957 112 K HN -0.009 nan 8.250 nan 0.000 0.474 113 K N 3.680 123.902 120.400 -0.296 0.000 2.183 113 K HA 0.168 4.493 4.320 0.008 0.000 0.274 113 K C -0.866 175.538 176.600 -0.326 0.000 1.009 113 K CA -0.569 55.553 56.287 -0.275 0.000 0.888 113 K CB 0.802 33.129 32.500 -0.288 0.000 1.078 113 K HN 0.377 nan 8.250 nan 0.000 0.459 114 Y N 0.225 120.414 120.300 -0.184 0.000 2.334 114 Y HA 0.132 4.687 4.550 0.007 0.000 0.325 114 Y C 1.517 177.399 175.900 -0.029 0.000 1.308 114 Y CA -0.103 57.947 58.100 -0.083 0.000 1.389 114 Y CB 0.881 39.342 38.460 0.002 0.000 1.328 114 Y HN 0.734 nan 8.280 nan 0.000 0.532 115 A N 0.958 123.904 122.820 0.209 0.000 2.015 115 A HA 0.331 4.655 4.320 0.008 0.000 0.219 115 A C 0.820 178.544 177.584 0.233 0.000 1.163 115 A CA 1.634 53.763 52.037 0.153 0.000 0.646 115 A CB -0.560 18.511 19.000 0.118 0.000 0.806 115 A HN 0.781 nan 8.150 nan 0.000 0.448 116 A N -1.825 121.185 122.820 0.318 0.000 2.566 116 A HA 0.656 4.980 4.320 0.008 0.000 0.290 116 A C -1.027 176.819 177.584 0.437 0.000 1.071 116 A CA -0.188 52.107 52.037 0.430 0.000 0.658 116 A CB 0.683 19.988 19.000 0.510 0.000 1.285 116 A HN 0.235 nan 8.150 nan 0.000 0.427 117 E N -0.069 120.399 120.200 0.447 0.000 2.308 117 E HA 0.522 4.877 4.350 0.008 0.000 0.275 117 E C -2.001 174.691 176.600 0.153 0.000 0.890 117 E CA -0.668 55.896 56.400 0.273 0.000 0.754 117 E CB 1.836 31.668 29.700 0.219 0.000 1.207 117 E HN 0.808 nan 8.360 nan 0.000 0.426 118 L N 4.383 125.615 121.223 0.014 0.000 2.289 118 L HA 0.432 4.776 4.340 0.008 0.000 0.285 118 L C -1.482 175.280 176.870 -0.180 0.000 1.049 118 L CA -0.062 54.572 54.840 -0.344 0.000 0.804 118 L CB 0.987 42.846 42.059 -0.333 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.478 124.364 119.070 -0.307 0.000 2.646 119 H HA 0.456 5.016 4.556 0.006 0.000 0.328 119 H C -1.035 174.159 175.328 -0.223 0.000 0.998 119 H CA -0.853 55.086 56.048 -0.182 0.000 1.225 119 H CB 1.394 31.041 29.762 -0.191 0.000 1.457 119 H HN 0.505 nan 8.280 nan 0.000 0.505 120 L N 4.703 125.955 121.223 0.047 0.000 2.255 120 L HA 0.250 4.594 4.340 0.008 0.000 0.289 120 L C -0.404 176.419 176.870 -0.079 0.000 1.046 120 L CA -0.624 54.216 54.840 -0.001 0.000 0.816 120 L CB 0.967 43.071 42.059 0.076 0.000 1.197 120 L HN 0.355 nan 8.230 nan 0.000 0.427 121 V N 2.903 122.744 119.914 -0.121 0.000 2.439 121 V HA 0.363 4.487 4.120 0.008 0.000 0.282 121 V C -0.474 175.531 176.094 -0.148 0.000 1.039 121 V CA -0.598 61.696 62.300 -0.009 0.000 0.913 121 V CB 0.995 32.925 31.823 0.177 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.460 122 H N 3.365 122.523 119.070 0.147 0.000 2.768 122 H HA 0.616 5.178 4.556 0.010 0.000 0.371 122 H C -0.765 174.784 175.328 0.369 0.000 1.151 122 H CA -0.654 55.496 56.048 0.171 0.000 1.165 122 H CB 1.537 31.346 29.762 0.079 0.000 1.722 122 H HN 0.777 nan 8.280 nan 0.000 0.543 123 W N 1.196 122.735 121.300 0.399 0.000 2.706 123 W HA 0.453 5.117 4.660 0.006 0.000 0.346 123 W C -0.632 175.934 176.519 0.079 0.000 1.071 123 W CA -0.901 56.626 57.345 0.302 0.000 1.206 123 W CB 0.914 30.539 29.460 0.275 0.000 1.413 123 W HN 0.445 nan 8.180 nan 0.000 0.542 124 N N 2.594 121.340 118.700 0.077 0.000 2.452 124 N HA 0.031 4.776 4.740 0.008 0.000 0.266 124 N C 0.483 175.903 175.510 -0.150 0.000 1.175 124 N CA 0.418 53.100 53.050 -0.614 0.000 0.945 124 N CB 1.046 39.197 38.487 -0.560 0.000 1.063 124 N HN 0.527 nan 8.380 nan 0.000 0.472 128 Y N 1.673 122.022 120.300 0.083 0.000 2.457 128 Y HA 0.365 4.920 4.550 0.007 0.000 0.263 128 Y C 1.760 177.699 175.900 0.064 0.000 1.164 128 Y CA 0.541 58.675 58.100 0.058 0.000 1.274 128 Y CB 1.099 39.572 38.460 0.021 0.000 1.097 128 Y HN 0.475 nan 8.280 nan 0.000 0.523 129 G N 0.575 109.550 108.800 0.291 0.000 2.550 129 G HA2 -0.334 3.631 3.960 0.008 0.000 0.233 129 G HA3 -0.334 3.631 3.960 0.008 0.000 0.233 129 G C -0.024 174.850 174.900 -0.042 0.000 1.170 129 G CA 0.683 45.900 45.100 0.195 0.000 0.693 129 G HN 0.486 nan 8.290 nan 0.000 0.512 130 D N -1.818 118.343 120.400 -0.398 0.000 2.665 130 D HA 0.540 5.184 4.640 0.008 0.000 0.287 130 D C 0.562 176.262 176.300 -0.999 0.000 1.266 130 D CA -0.251 53.137 54.000 -1.020 0.000 0.830 130 D CB -0.108 40.412 40.800 -0.466 0.000 1.356 130 D HN 0.322 nan 8.370 nan 0.000 0.437 131 F N 0.925 120.106 119.950 -1.282 0.000 2.102 131 F HA 0.097 4.631 4.527 0.011 0.000 0.298 131 F C 2.150 177.761 175.800 -0.314 0.000 1.105 131 F CA 2.523 60.095 58.000 -0.714 0.000 1.239 131 F CB -0.419 38.275 39.000 -0.509 0.000 0.991 131 F HN 0.505 nan 8.300 nan 0.000 0.474 132 G N -0.263 108.447 108.800 -0.149 0.000 2.422 132 G HA2 -0.292 3.673 3.960 0.008 0.000 0.218 132 G HA3 -0.292 3.673 3.960 0.008 0.000 0.218 132 G C 1.637 176.400 174.900 -0.227 0.000 1.146 132 G CA 0.934 45.943 45.100 -0.151 0.000 0.769 132 G HN 0.237 nan 8.290 nan 0.000 0.547 133 K N 0.770 121.042 120.400 -0.213 0.000 2.103 133 K HA 0.269 4.594 4.320 0.008 0.000 0.204 133 K C 2.743 179.183 176.600 -0.266 0.000 1.052 133 K CA 1.068 57.245 56.287 -0.183 0.000 0.945 133 K CB -0.543 31.900 32.500 -0.094 0.000 0.722 133 K HN 0.172 nan 8.250 nan 0.000 0.443 134 A N 0.367 123.041 122.820 -0.242 0.000 1.933 134 A HA -0.123 4.201 4.320 0.008 0.000 0.218 134 A C 2.059 179.448 177.584 -0.326 0.000 1.175 134 A CA 1.876 53.789 52.037 -0.208 0.000 0.628 134 A CB -0.903 18.132 19.000 0.058 0.000 0.814 134 A HN 0.187 nan 8.150 nan 0.000 0.444 135 V N -2.452 117.199 119.914 -0.438 0.000 3.305 135 V HA -0.160 3.965 4.120 0.008 0.000 0.269 135 V C 1.600 177.541 176.094 -0.255 0.000 1.157 135 V CA 1.792 63.865 62.300 -0.380 0.000 1.157 135 V CB -1.088 30.442 31.823 -0.489 0.000 0.772 135 V HN 0.628 nan 8.190 nan 0.000 0.498 136 Q N 0.098 119.735 119.800 -0.271 0.000 2.444 136 Q HA 0.137 4.482 4.340 0.008 0.000 0.206 136 Q C 0.151 176.009 176.000 -0.238 0.000 0.948 136 Q CA 0.329 56.001 55.803 -0.218 0.000 0.946 136 Q CB 0.167 28.785 28.738 -0.201 0.000 1.027 136 Q HN 0.666 nan 8.270 nan 0.000 0.513 137 Q N 0.066 119.679 119.800 -0.312 0.000 2.345 137 Q HA 0.216 4.561 4.340 0.008 0.000 0.268 137 Q C -1.987 173.933 176.000 -0.134 0.000 1.054 137 Q CA -2.239 53.369 55.803 -0.324 0.000 0.835 137 Q CB 1.269 29.548 28.738 -0.766 0.000 1.339 137 Q HN -0.110 nan 8.270 nan 0.000 0.447 138 P HA -0.085 nan 4.420 nan 0.000 0.229 138 P C 0.008 177.343 177.300 0.059 0.000 1.160 138 P CA 1.066 64.172 63.100 0.010 0.000 0.777 138 P CB 0.379 32.095 31.700 0.026 0.000 0.814 139 D N -1.532 118.939 120.400 0.119 0.000 2.696 139 D HA 0.160 4.805 4.640 0.008 0.000 0.269 139 D C 1.518 178.017 176.300 0.331 0.000 1.319 139 D CA -0.551 53.575 54.000 0.211 0.000 0.826 139 D CB -0.879 40.058 40.800 0.228 0.000 1.086 139 D HN -0.012 nan 8.370 nan 0.000 0.481 140 G N 0.200 109.124 108.800 0.206 0.000 2.403 140 G HA2 0.115 4.080 3.960 0.008 0.000 0.216 140 G HA3 0.115 4.080 3.960 0.008 0.000 0.216 140 G C 0.611 175.710 174.900 0.332 0.000 1.154 140 G CA 0.307 45.544 45.100 0.228 0.000 0.784 140 G HN 0.288 nan 8.290 nan 0.000 0.538 141 L N -0.322 121.060 121.223 0.265 0.000 2.323 141 L HA 0.746 5.090 4.340 0.008 0.000 0.265 141 L C -0.661 176.258 176.870 0.081 0.000 1.012 141 L CA -1.156 53.847 54.840 0.272 0.000 0.820 141 L CB 2.449 44.559 42.059 0.086 0.000 1.334 141 L HN 0.051 nan 8.230 nan 0.000 0.427 142 A N 1.778 124.569 122.820 -0.050 0.000 2.353 142 A HA 0.728 5.053 4.320 0.008 0.000 0.299 142 A C -1.119 176.305 177.584 -0.268 0.000 1.089 142 A CA -0.434 51.338 52.037 -0.442 0.000 0.736 142 A CB 1.549 19.981 19.000 -0.945 0.000 1.195 142 A HN 0.330 nan 8.150 nan 0.000 0.447 143 V N 3.344 122.934 119.914 -0.540 0.000 2.384 143 V HA 0.376 4.500 4.120 0.008 0.000 0.287 143 V C -0.432 175.463 176.094 -0.332 0.000 1.020 143 V CA -0.535 61.458 62.300 -0.512 0.000 0.850 143 V CB 1.343 32.465 31.823 -1.167 0.000 0.987 143 V HN 0.809 nan 8.190 nan 0.000 0.436 144 L N 5.296 126.487 121.223 -0.054 0.000 2.260 144 L HA 0.775 5.119 4.340 0.008 0.000 0.289 144 L C 0.566 177.502 176.870 0.109 0.000 1.057 144 L CA 0.418 55.258 54.840 0.001 0.000 0.811 144 L CB 0.728 42.812 42.059 0.042 0.000 1.184 144 L HN 0.703 nan 8.230 nan 0.000 0.429 145 G N 6.412 115.310 108.800 0.163 0.000 2.372 145 G HA2 0.649 4.614 3.960 0.008 0.000 0.323 145 G HA3 0.649 4.614 3.960 0.008 0.000 0.323 145 G C -0.952 173.914 174.900 -0.056 0.000 1.152 145 G CA -0.452 44.787 45.100 0.231 0.000 0.906 145 G HN 0.600 nan 8.290 nan 0.000 0.460 146 I N 1.472 121.981 120.570 -0.102 0.000 2.499 146 I HA 0.313 4.488 4.170 0.008 0.000 0.288 146 I C -0.835 175.173 176.117 -0.181 0.000 1.048 146 I CA -0.680 60.524 61.300 -0.159 0.000 1.062 146 I CB 2.202 40.179 38.000 -0.039 0.000 1.238 146 I HN 0.253 nan 8.210 nan 0.000 0.426 147 F N 5.728 125.639 119.950 -0.065 0.000 2.418 147 F HA 0.379 4.910 4.527 0.007 0.000 0.341 147 F C -0.048 175.682 175.800 -0.116 0.000 1.120 147 F CA -0.368 57.493 58.000 -0.231 0.000 1.232 147 F CB 0.584 39.034 39.000 -0.916 0.000 1.175 147 F HN 0.140 nan 8.300 nan 0.000 0.569 148 L N 3.269 124.630 121.223 0.229 0.000 2.333 148 L HA 0.417 4.762 4.340 0.008 0.000 0.280 148 L C -0.273 176.755 176.870 0.262 0.000 1.004 148 L CA -0.736 54.233 54.840 0.215 0.000 0.820 148 L CB 1.593 43.793 42.059 0.235 0.000 1.247 148 L HN 0.580 nan 8.230 nan 0.000 0.416 149 K N 2.045 122.582 120.400 0.229 0.000 2.221 149 K HA 0.792 5.116 4.320 0.008 0.000 0.243 149 K C -1.045 175.615 176.600 0.101 0.000 0.968 149 K CA -0.907 55.513 56.287 0.223 0.000 0.846 149 K CB 1.924 34.578 32.500 0.257 0.000 1.141 149 K HN 0.166 nan 8.250 nan 0.000 0.434 150 V N 1.833 121.784 119.914 0.062 0.000 2.461 150 V HA 0.460 4.584 4.120 0.008 0.000 0.275 150 V C 0.584 176.686 176.094 0.014 0.000 1.047 150 V CA 0.664 62.972 62.300 0.013 0.000 0.955 150 V CB 0.273 32.092 31.823 -0.006 0.000 0.988 150 V HN 1.109 nan 8.190 nan 0.000 0.471 151 G N 3.538 112.340 108.800 0.003 0.000 3.074 151 G HA2 0.209 4.173 3.960 0.008 0.000 0.127 151 G HA3 0.209 4.173 3.960 0.008 0.000 0.127 151 G C -0.171 174.727 174.900 -0.003 0.000 1.216 151 G CA -0.082 45.021 45.100 0.005 0.000 1.390 151 G HN 0.546 nan 8.290 nan 0.000 0.676 152 S N 0.743 116.445 115.700 0.004 0.000 2.584 152 S HA 0.551 5.026 4.470 0.008 0.000 0.270 152 S C 0.743 175.340 174.600 -0.005 0.000 1.346 152 S CA 0.230 58.430 58.200 0.000 0.000 1.018 152 S CB 1.129 64.333 63.200 0.007 0.000 0.899 152 S HN 1.213 nan 8.310 nan 0.000 0.542 153 A N 1.418 124.233 122.820 -0.008 0.000 2.386 153 A HA 0.407 4.731 4.320 0.008 0.000 0.248 153 A C 0.162 177.751 177.584 0.009 0.000 1.082 153 A CA -0.193 51.837 52.037 -0.011 0.000 0.789 153 A CB 0.036 19.030 19.000 -0.010 0.000 1.025 153 A HN 0.569 nan 8.150 nan 0.000 0.490 154 K N 2.455 122.865 120.400 0.017 0.000 2.268 154 K HA 0.430 4.755 4.320 0.008 0.000 0.276 154 K C -2.226 174.414 176.600 0.065 0.000 1.080 154 K CA -2.164 54.151 56.287 0.048 0.000 0.910 154 K CB 0.997 33.541 32.500 0.073 0.000 1.163 154 K HN 0.285 nan 8.250 nan 0.000 0.465 155 P HA -0.065 nan 4.420 nan 0.000 0.218 155 P C 0.892 178.254 177.300 0.103 0.000 1.149 155 P CA 0.912 64.050 63.100 0.063 0.000 0.817 155 P CB 0.295 32.020 31.700 0.042 0.000 0.785 156 G N -0.440 108.429 108.800 0.115 0.000 2.559 156 G HA2 -0.184 3.781 3.960 0.008 0.000 0.216 156 G HA3 -0.184 3.781 3.960 0.008 0.000 0.216 156 G C 1.298 176.404 174.900 0.343 0.000 1.126 156 G CA 0.137 45.334 45.100 0.162 0.000 0.778 156 G HN 0.232 nan 8.290 nan 0.000 0.543 157 L N -0.075 121.325 121.223 0.294 0.000 2.418 157 L HA 0.220 4.565 4.340 0.008 0.000 0.218 157 L C 2.548 179.581 176.870 0.271 0.000 1.125 157 L CA 1.191 56.231 54.840 0.333 0.000 0.835 157 L CB -0.037 42.154 42.059 0.218 0.000 0.953 157 L HN 0.214 nan 8.230 nan 0.000 0.454 158 Q N -0.232 119.692 119.800 0.206 0.000 2.170 158 Q HA -0.206 4.138 4.340 0.008 0.000 0.203 158 Q C 1.936 178.044 176.000 0.180 0.000 0.976 158 Q CA 1.510 57.397 55.803 0.140 0.000 0.858 158 Q CB -0.008 28.785 28.738 0.092 0.000 0.907 158 Q HN 0.205 nan 8.270 nan 0.000 0.433 159 K N -0.773 119.802 120.400 0.291 0.000 2.152 159 K HA -0.070 4.254 4.320 0.008 0.000 0.206 159 K C 1.898 178.720 176.600 0.371 0.000 1.048 159 K CA 1.140 57.630 56.287 0.338 0.000 0.933 159 K CB -0.724 32.023 32.500 0.412 0.000 0.721 159 K HN 0.109 nan 8.250 nan 0.000 0.447 160 V N -0.006 120.083 119.914 0.291 0.000 2.323 160 V HA -0.177 3.948 4.120 0.008 0.000 0.244 160 V C 2.204 178.215 176.094 -0.138 0.000 1.041 160 V CA 1.288 63.579 62.300 -0.016 0.000 1.025 160 V CB -0.376 31.464 31.823 0.029 0.000 0.656 160 V HN -0.007 nan 8.190 nan 0.000 0.451 161 V N 0.271 120.178 119.914 -0.011 0.000 2.332 161 V HA -0.275 3.849 4.120 0.008 0.000 0.248 161 V C 2.187 178.230 176.094 -0.085 0.000 1.055 161 V CA 2.228 64.495 62.300 -0.055 0.000 1.038 161 V CB -0.651 31.162 31.823 -0.016 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.833 119.555 120.400 -0.019 0.000 2.312 162 D HA -0.066 4.579 4.640 0.008 0.000 0.211 162 D C 1.808 178.085 176.300 -0.039 0.000 0.964 162 D CA 0.780 54.770 54.000 -0.016 0.000 0.877 162 D CB 0.322 41.139 40.800 0.028 0.000 0.924 162 D HN 0.359 nan 8.370 nan 0.000 0.515 163 V N 0.464 120.334 119.914 -0.073 0.000 3.608 163 V HA 0.023 4.148 4.120 0.008 0.000 0.269 163 V C 2.022 177.989 176.094 -0.212 0.000 1.245 163 V CA 0.286 62.527 62.300 -0.099 0.000 1.138 163 V CB -0.090 31.696 31.823 -0.061 0.000 0.841 163 V HN 0.124 nan 8.190 nan 0.000 0.451 164 L N 0.930 121.982 121.223 -0.285 0.000 2.127 164 L HA -0.164 4.181 4.340 0.008 0.000 0.211 164 L C 2.438 179.184 176.870 -0.206 0.000 1.089 164 L CA 2.088 56.723 54.840 -0.342 0.000 0.757 164 L CB -0.833 40.982 42.059 -0.406 0.000 0.899 164 L HN 0.546 nan 8.230 nan 0.000 0.434 165 D N -0.264 120.053 120.400 -0.140 0.000 2.263 165 D HA -0.181 4.464 4.640 0.008 0.000 0.208 165 D C 1.928 178.179 176.300 -0.082 0.000 0.971 165 D CA 1.444 55.389 54.000 -0.092 0.000 0.867 165 D CB -0.029 40.733 40.800 -0.064 0.000 0.929 165 D HN 0.423 nan 8.370 nan 0.000 0.492 166 S N 0.602 116.245 115.700 -0.095 0.000 2.562 166 S HA -0.002 4.472 4.470 0.008 0.000 0.221 166 S C 1.680 176.228 174.600 -0.087 0.000 0.975 166 S CA -0.082 58.072 58.200 -0.076 0.000 0.918 166 S CB -0.739 62.423 63.200 -0.063 0.000 0.772 166 S HN 0.531 nan 8.310 nan 0.000 0.531 167 I N -2.299 118.199 120.570 -0.119 0.000 3.176 167 I HA 0.515 4.689 4.170 0.008 0.000 0.339 167 I C 1.001 177.064 176.117 -0.090 0.000 1.505 167 I CA -0.748 60.485 61.300 -0.112 0.000 0.969 167 I CB 0.469 38.375 38.000 -0.156 0.000 1.636 167 I HN -0.055 nan 8.210 nan 0.000 0.523 168 K N 1.638 121.997 120.400 -0.068 0.000 2.097 168 K HA -0.045 4.279 4.320 0.008 0.000 0.206 168 K C 0.625 177.213 176.600 -0.021 0.000 1.049 168 K CA 1.862 58.120 56.287 -0.048 0.000 0.933 168 K CB 0.107 32.585 32.500 -0.036 0.000 0.717 168 K HN 0.700 nan 8.250 nan 0.000 0.442 169 T N -1.594 112.952 114.554 -0.014 0.000 2.932 169 T HA 0.243 4.598 4.350 0.008 0.000 0.289 169 T C -0.721 173.984 174.700 0.009 0.000 1.039 169 T CA -1.110 60.994 62.100 0.008 0.000 1.024 169 T CB 1.932 70.805 68.868 0.009 0.000 1.090 169 T HN 0.070 nan 8.240 nan 0.000 0.496 170 K N 0.219 120.635 120.400 0.027 0.000 2.491 170 K HA 0.279 4.604 4.320 0.008 0.000 0.279 170 K C 1.427 178.029 176.600 0.002 0.000 1.026 170 K CA 1.403 57.703 56.287 0.022 0.000 1.070 170 K CB -0.702 31.818 32.500 0.034 0.000 0.887 170 K HN 1.142 nan 8.250 nan 0.000 0.481 171 G N 3.165 111.960 108.800 -0.009 0.000 2.217 171 G HA2 -0.272 3.692 3.960 0.008 0.000 0.246 171 G HA3 -0.272 3.692 3.960 0.008 0.000 0.246 171 G C -0.254 174.633 174.900 -0.022 0.000 0.990 171 G CA 0.170 45.261 45.100 -0.015 0.000 0.627 171 G HN 0.611 nan 8.290 nan 0.000 0.522 172 K N 1.350 121.735 120.400 -0.025 0.000 2.270 172 K HA 0.519 4.843 4.320 0.008 0.000 0.276 172 K C 0.464 177.034 176.600 -0.049 0.000 1.023 172 K CA 0.624 56.890 56.287 -0.035 0.000 0.955 172 K CB 1.119 33.596 32.500 -0.038 0.000 0.975 172 K HN 0.530 nan 8.250 nan 0.000 0.471 173 S N 0.227 115.897 115.700 -0.050 0.000 2.632 173 S HA 0.844 5.318 4.470 0.008 0.000 0.289 173 S C -1.206 173.360 174.600 -0.057 0.000 1.115 173 S CA -1.034 57.129 58.200 -0.062 0.000 0.889 173 S CB 2.176 65.345 63.200 -0.052 0.000 1.116 173 S HN 0.650 nan 8.310 nan 0.000 0.486 174 A N 0.987 123.770 122.820 -0.061 0.000 2.520 174 A HA 0.666 4.991 4.320 0.008 0.000 0.298 174 A C -1.247 176.344 177.584 0.011 0.000 1.051 174 A CA -0.856 51.164 52.037 -0.028 0.000 0.690 174 A CB 0.863 19.841 19.000 -0.036 0.000 1.281 174 A HN 0.805 nan 8.150 nan 0.000 0.402 175 D N 0.285 120.702 120.400 0.030 0.000 2.472 175 D HA 0.261 4.906 4.640 0.008 0.000 0.237 175 D C -1.000 175.390 176.300 0.150 0.000 1.141 175 D CA 1.416 55.446 54.000 0.050 0.000 0.875 175 D CB 0.522 41.335 40.800 0.022 0.000 1.192 175 D HN 0.364 nan 8.370 nan 0.000 0.450 176 F N 1.293 121.190 119.950 -0.089 0.000 2.946 176 F HA 0.062 4.601 4.527 0.020 0.000 0.375 176 F C -0.235 175.520 175.800 -0.075 0.000 1.320 176 F CA -0.517 57.429 58.000 -0.090 0.000 1.181 176 F CB 0.384 39.293 39.000 -0.152 0.000 2.051 176 F HN 0.118 nan 8.300 nan 0.000 0.622 177 T N -1.041 113.400 114.554 -0.189 0.000 2.918 177 T HA 0.318 4.672 4.350 0.008 0.000 0.283 177 T C 0.572 175.154 174.700 -0.196 0.000 1.001 177 T CA -0.348 61.659 62.100 -0.156 0.000 1.041 177 T CB 1.342 70.161 68.868 -0.083 0.000 1.028 177 T HN 0.451 nan 8.240 nan 0.000 0.511 178 N N -0.872 117.768 118.700 -0.101 0.000 2.782 178 N HA -0.178 4.567 4.740 0.008 0.000 0.251 178 N C -0.778 174.690 175.510 -0.070 0.000 1.101 178 N CA 0.408 53.417 53.050 -0.069 0.000 0.764 178 N CB -1.549 36.894 38.487 -0.073 0.000 1.122 178 N HN 0.736 nan 8.380 nan 0.000 0.561 179 F N 2.267 122.103 119.950 -0.189 0.000 2.438 179 F HA 0.271 4.808 4.527 0.016 0.000 0.356 179 F C 0.499 176.386 175.800 0.145 0.000 1.099 179 F CA -0.687 57.266 58.000 -0.078 0.000 1.185 179 F CB 0.671 39.628 39.000 -0.071 0.000 1.115 179 F HN -0.120 nan 8.300 nan 0.000 0.526 180 D N 8.705 128.622 120.400 -0.805 0.000 2.396 180 D HA 0.258 4.902 4.640 0.008 0.000 0.225 180 D C -1.813 174.179 176.300 -0.513 0.000 1.121 180 D CA -2.432 51.315 54.000 -0.422 0.000 0.853 180 D CB 1.580 42.215 40.800 -0.276 0.000 1.043 180 D HN 0.299 nan 8.370 nan 0.000 0.500 181 P HA -0.022 nan 4.420 nan 0.000 0.237 181 P C 1.025 178.385 177.300 0.100 0.000 1.178 181 P CA 0.238 63.398 63.100 0.102 0.000 0.766 181 P CB 0.437 32.158 31.700 0.035 0.000 0.876 182 R N -0.061 120.499 120.500 0.100 0.000 2.193 182 R HA -0.017 4.328 4.340 0.008 0.000 0.229 182 R C 2.391 178.710 176.300 0.031 0.000 1.110 182 R CA 1.303 57.465 56.100 0.102 0.000 0.988 182 R CB -0.955 29.381 30.300 0.061 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.164 108.949 108.800 -0.024 0.000 2.776 183 G HA2 -0.083 3.881 3.960 0.008 0.000 0.209 183 G HA3 -0.083 3.881 3.960 0.008 0.000 0.209 183 G C 1.085 176.030 174.900 0.074 0.000 1.145 183 G CA 0.075 45.177 45.100 0.002 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.021 121.253 121.223 0.086 0.000 2.640 184 L HA 0.398 4.743 4.340 0.008 0.000 0.230 184 L C 0.293 177.198 176.870 0.059 0.000 1.123 184 L CA -0.117 54.783 54.840 0.099 0.000 0.900 184 L CB 0.190 42.279 42.059 0.050 0.000 1.146 184 L HN 0.062 nan 8.230 nan 0.000 0.484 185 L N 1.622 122.872 121.223 0.044 0.000 2.307 185 L HA 0.427 4.772 4.340 0.008 0.000 0.282 185 L C -1.951 174.925 176.870 0.010 0.000 1.051 185 L CA -1.860 52.992 54.840 0.019 0.000 0.804 185 L CB 1.191 43.250 42.059 -0.000 0.000 1.197 185 L HN -0.171 nan 8.230 nan 0.000 0.431 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.226 177.513 177.300 -0.022 0.000 1.276 186 P CA -0.390 62.707 63.100 -0.005 0.000 0.788 186 P CB 1.000 32.694 31.700 -0.010 0.000 1.114 187 E N 0.043 120.227 120.200 -0.026 0.000 2.031 187 E HA -0.101 4.254 4.350 0.008 0.000 0.193 187 E C 0.591 177.162 176.600 -0.049 0.000 0.994 187 E CA 0.770 57.150 56.400 -0.034 0.000 0.800 187 E CB -0.227 29.454 29.700 -0.032 0.000 0.752 187 E HN 0.367 nan 8.360 nan 0.000 0.447 188 S N -0.511 115.148 115.700 -0.067 0.000 2.562 188 S HA 0.220 4.695 4.470 0.008 0.000 0.275 188 S C 0.505 175.054 174.600 -0.084 0.000 1.281 188 S CA -0.601 57.545 58.200 -0.091 0.000 1.045 188 S CB 0.889 64.002 63.200 -0.144 0.000 0.962 188 S HN 0.333 nan 8.310 nan 0.000 0.503 189 L N 2.922 124.106 121.223 -0.065 0.000 2.791 189 L HA 0.302 4.646 4.340 0.008 0.000 0.239 189 L C -0.171 176.722 176.870 0.038 0.000 1.203 189 L CA -0.330 54.498 54.840 -0.020 0.000 1.002 189 L CB -0.109 41.941 42.059 -0.015 0.000 1.295 189 L HN 0.518 nan 8.230 nan 0.000 0.504 190 D N 1.316 121.648 120.400 -0.113 0.000 2.455 190 D HA 0.186 4.831 4.640 0.008 0.000 0.241 190 D C -0.423 175.765 176.300 -0.186 0.000 1.138 190 D CA 0.752 54.612 54.000 -0.232 0.000 0.877 190 D CB 0.622 41.027 40.800 -0.659 0.000 1.187 190 D HN 0.137 nan 8.370 nan 0.000 0.451 191 Y N -1.188 119.064 120.300 -0.080 0.000 2.625 191 Y HA 0.608 5.163 4.550 0.008 0.000 0.338 191 Y C -1.314 174.591 175.900 0.008 0.000 1.123 191 Y CA -1.493 56.562 58.100 -0.075 0.000 1.046 191 Y CB 0.971 39.431 38.460 -0.000 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.959 122.523 121.300 0.440 0.000 2.578 192 W HA 0.627 5.291 4.660 0.006 0.000 0.346 192 W C -0.592 176.187 176.519 0.434 0.000 1.075 192 W CA -0.688 56.862 57.345 0.343 0.000 1.233 192 W CB 2.228 31.859 29.460 0.285 0.000 1.358 192 W HN 0.719 nan 8.180 nan 0.000 0.574 193 T N 2.278 117.198 114.554 0.610 0.000 2.916 193 T HA 0.655 5.009 4.350 0.008 0.000 0.305 193 T C -1.703 173.263 174.700 0.442 0.000 1.119 193 T CA -0.243 62.128 62.100 0.453 0.000 1.008 193 T CB 1.384 70.465 68.868 0.356 0.000 1.129 193 T HN 0.328 nan 8.240 nan 0.000 0.480 194 Y N 1.629 122.075 120.300 0.243 0.000 2.641 194 Y HA 0.765 5.319 4.550 0.007 0.000 0.333 194 Y C -3.275 172.762 175.900 0.229 0.000 1.174 194 Y CA -2.582 55.639 58.100 0.201 0.000 1.057 194 Y CB 0.546 39.112 38.460 0.177 0.000 1.322 194 Y HN 0.401 nan 8.280 nan 0.000 0.457 195 P HA 0.521 nan 4.420 nan 0.000 0.286 195 P C -0.418 176.976 177.300 0.156 0.000 1.269 195 P CA 0.432 63.575 63.100 0.072 0.000 0.787 195 P CB 1.910 33.685 31.700 0.125 0.000 0.920 196 G N 1.619 110.508 108.800 0.149 0.000 2.933 196 G HA2 0.618 4.582 3.960 0.008 0.000 0.203 196 G HA3 0.618 4.582 3.960 0.008 0.000 0.203 196 G C -1.040 174.045 174.900 0.307 0.000 1.170 196 G CA -0.301 45.001 45.100 0.337 0.000 0.880 196 G HN 0.660 nan 8.290 nan 0.000 0.573 197 S N -1.258 114.706 115.700 0.439 0.000 2.697 197 S HA 0.712 5.187 4.470 0.008 0.000 0.289 197 S C -0.382 174.454 174.600 0.394 0.000 1.149 197 S CA -0.776 57.600 58.200 0.294 0.000 0.850 197 S CB 1.089 64.404 63.200 0.192 0.000 1.151 197 S HN 0.690 nan 8.310 nan 0.000 0.491 198 L N 1.628 122.979 121.223 0.213 0.000 2.506 198 L HA 0.179 4.524 4.340 0.008 0.000 0.281 198 L C 1.848 178.852 176.870 0.223 0.000 1.228 198 L CA 0.224 55.197 54.840 0.221 0.000 0.850 198 L CB 0.222 42.319 42.059 0.065 0.000 1.110 198 L HN 1.100 nan 8.230 nan 0.000 0.496 199 T N -3.299 111.433 114.554 0.298 0.000 3.107 199 T HA 0.054 4.408 4.350 0.008 0.000 0.249 199 T C 0.598 175.405 174.700 0.179 0.000 1.096 199 T CA 0.127 62.372 62.100 0.242 0.000 1.012 199 T CB -0.266 68.758 68.868 0.260 0.000 0.977 199 T HN 0.733 nan 8.240 nan 0.000 0.527 200 T N -0.439 114.082 114.554 -0.056 0.000 2.908 200 T HA 0.620 4.975 4.350 0.008 0.000 0.290 200 T C -3.314 170.783 174.700 -1.005 0.000 1.034 200 T CA -2.559 59.166 62.100 -0.623 0.000 1.010 200 T CB 1.608 70.235 68.868 -0.401 0.000 1.068 200 T HN -0.214 nan 8.240 nan 0.000 0.481 201 P HA 0.081 nan 4.420 nan 0.000 0.263 201 P C -1.691 174.919 177.300 -1.149 0.000 1.175 201 P CA -0.838 61.081 63.100 -1.968 0.000 0.761 201 P CB 0.084 29.885 31.700 -3.166 0.000 0.794 202 P HA 0.113 nan 4.420 nan 0.000 0.253 202 P C 0.173 177.213 177.300 -0.435 0.000 1.260 202 P CA 0.176 62.823 63.100 -0.755 0.000 0.800 202 P CB 0.018 31.592 31.700 -0.210 0.000 1.162 203 L N -2.679 118.311 121.223 -0.388 0.000 4.040 203 L HA -0.203 4.142 4.340 0.008 0.000 0.410 203 L C 0.288 177.131 176.870 -0.045 0.000 1.187 203 L CA 0.042 54.783 54.840 -0.165 0.000 0.956 203 L CB -2.280 39.708 42.059 -0.119 0.000 2.022 203 L HN 0.082 nan 8.230 nan 0.000 0.897 204 L N 0.752 121.941 121.223 -0.056 0.000 2.485 204 L HA 0.020 4.364 4.340 0.008 0.000 0.275 204 L C 1.269 178.147 176.870 0.013 0.000 1.207 204 L CA 0.444 55.269 54.840 -0.025 0.000 0.855 204 L CB 0.230 42.253 42.059 -0.061 0.000 1.114 204 L HN 0.148 nan 8.230 nan 0.000 0.485 205 E N 2.297 122.509 120.200 0.022 0.000 2.122 205 E HA 0.074 4.429 4.350 0.008 0.000 0.288 205 E C 0.203 176.819 176.600 0.026 0.000 1.260 205 E CA -0.239 56.192 56.400 0.051 0.000 1.344 205 E CB 0.090 29.826 29.700 0.060 0.000 1.337 205 E HN 0.725 nan 8.360 nan 0.000 0.484 206 C N -1.466 117.841 119.300 0.012 0.000 3.525 206 C HA 0.394 4.859 4.460 0.008 0.000 0.289 206 C C 0.438 175.418 174.990 -0.016 0.000 1.496 206 C CA -0.629 58.379 59.018 -0.017 0.000 1.804 206 C CB -0.883 26.814 27.740 -0.071 0.000 2.708 206 C HN 0.119 nan 8.230 nan 0.000 0.642 207 V N 2.311 122.205 119.914 -0.033 0.000 2.417 207 V HA 0.438 4.563 4.120 0.008 0.000 0.291 207 V C 0.122 176.090 176.094 -0.210 0.000 1.024 207 V CA 0.345 62.533 62.300 -0.187 0.000 0.861 207 V CB 1.696 33.300 31.823 -0.366 0.000 0.985 207 V HN 0.437 nan 8.190 nan 0.000 0.436 208 T N 4.686 119.081 114.554 -0.265 0.000 2.723 208 T HA 0.258 4.613 4.350 0.008 0.000 0.297 208 T C -0.460 173.974 174.700 -0.442 0.000 0.925 208 T CA -0.015 61.920 62.100 -0.274 0.000 1.030 208 T CB -0.000 68.726 68.868 -0.236 0.000 0.905 208 T HN 0.562 nan 8.240 nan 0.000 0.502 209 W N 3.614 124.689 121.300 -0.374 0.000 2.287 209 W HA 0.539 5.201 4.660 0.003 0.000 0.313 209 W C 0.039 176.421 176.519 -0.229 0.000 1.267 209 W CA -0.698 56.429 57.345 -0.364 0.000 1.201 209 W CB 0.495 29.570 29.460 -0.643 0.000 1.196 209 W HN 0.461 nan 8.180 nan 0.000 0.536 210 I N 4.700 125.293 120.570 0.039 0.000 2.476 210 I HA 0.193 4.368 4.170 0.008 0.000 0.281 210 I C -0.866 175.324 176.117 0.121 0.000 1.040 210 I CA -0.876 60.433 61.300 0.015 0.000 1.094 210 I CB 1.034 38.868 38.000 -0.277 0.000 1.219 210 I HN -0.097 nan 8.210 nan 0.000 0.450 211 V N 6.914 126.985 119.914 0.262 0.000 2.370 211 V HA 0.374 4.499 4.120 0.008 0.000 0.283 211 V C 0.385 176.641 176.094 0.270 0.000 1.023 211 V CA -0.581 61.841 62.300 0.203 0.000 0.857 211 V CB 1.663 33.583 31.823 0.162 0.000 0.985 211 V HN 0.499 nan 8.190 nan 0.000 0.443 212 L N 4.399 125.678 121.223 0.094 0.000 2.426 212 L HA 0.271 4.616 4.340 0.008 0.000 0.271 212 L C 1.711 178.627 176.870 0.075 0.000 1.169 212 L CA -0.020 54.849 54.840 0.047 0.000 0.836 212 L CB 0.626 42.679 42.059 -0.011 0.000 1.112 212 L HN 0.717 nan 8.230 nan 0.000 0.465 213 K N 2.286 122.551 120.400 -0.226 0.000 2.155 213 K HA -0.079 4.246 4.320 0.008 0.000 0.203 213 K C 0.590 177.179 176.600 -0.018 0.000 1.052 213 K CA 0.897 57.003 56.287 -0.302 0.000 0.948 213 K CB 0.273 32.207 32.500 -0.945 0.000 0.728 213 K HN 0.621 nan 8.250 nan 0.000 0.448 214 E N 2.472 122.628 120.200 -0.074 0.000 2.167 214 E HA 0.177 4.532 4.350 0.008 0.000 0.284 214 E C -2.376 174.249 176.600 0.043 0.000 1.016 214 E CA -2.759 53.631 56.400 -0.018 0.000 0.817 214 E CB 1.089 30.749 29.700 -0.066 0.000 1.080 214 E HN 0.117 nan 8.360 nan 0.000 0.397 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.166 177.170 177.300 0.060 0.000 1.246 215 P CA -0.165 62.966 63.100 0.052 0.000 0.795 215 P CB 0.738 32.455 31.700 0.029 0.000 1.006 216 I N -2.422 118.191 120.570 0.071 0.000 2.664 216 I HA 0.502 4.676 4.170 0.008 0.000 0.308 216 I C -0.146 176.022 176.117 0.086 0.000 0.984 216 I CA -0.747 60.598 61.300 0.074 0.000 1.213 216 I CB 1.398 39.448 38.000 0.084 0.000 1.379 216 I HN 0.059 nan 8.210 nan 0.000 0.501 217 S N 3.394 119.134 115.700 0.067 0.000 2.442 217 S HA 0.611 5.085 4.470 0.008 0.000 0.297 217 S C -0.225 174.395 174.600 0.033 0.000 1.131 217 S CA -0.674 57.559 58.200 0.055 0.000 1.092 217 S CB 1.422 64.648 63.200 0.042 0.000 0.998 217 S HN 0.614 nan 8.310 nan 0.000 0.478 218 V N 1.394 121.312 119.914 0.008 0.000 2.960 218 V HA 0.892 5.017 4.120 0.008 0.000 0.315 218 V C 0.113 176.167 176.094 -0.067 0.000 1.087 218 V CA -1.065 61.207 62.300 -0.046 0.000 0.982 218 V CB 1.653 33.406 31.823 -0.117 0.000 1.039 218 V HN 0.811 nan 8.190 nan 0.000 0.437 219 S N 1.403 117.050 115.700 -0.088 0.000 2.652 219 S HA 0.311 4.786 4.470 0.008 0.000 0.270 219 S C 1.378 175.912 174.600 -0.110 0.000 1.243 219 S CA 0.120 58.274 58.200 -0.077 0.000 0.999 219 S CB 1.166 64.328 63.200 -0.063 0.000 0.973 219 S HN 1.839 nan 8.310 nan 0.000 0.544 220 S N 0.677 116.328 115.700 -0.081 0.000 2.399 220 S HA -0.174 4.300 4.470 0.008 0.000 0.231 220 S C 1.314 175.849 174.600 -0.108 0.000 1.022 220 S CA 1.290 59.440 58.200 -0.084 0.000 0.983 220 S CB -0.821 62.349 63.200 -0.049 0.000 0.803 220 S HN 0.793 nan 8.310 nan 0.000 0.480 221 E N 1.595 121.737 120.200 -0.096 0.000 2.106 221 E HA -0.053 4.302 4.350 0.008 0.000 0.192 221 E C 2.390 178.898 176.600 -0.154 0.000 0.984 221 E CA 1.204 57.544 56.400 -0.100 0.000 0.806 221 E CB -0.324 29.334 29.700 -0.070 0.000 0.750 221 E HN 0.677 nan 8.360 nan 0.000 0.458 222 Q N -0.051 119.630 119.800 -0.198 0.000 2.050 222 Q HA -0.110 4.234 4.340 0.008 0.000 0.202 222 Q C 2.332 177.998 176.000 -0.556 0.000 0.980 222 Q CA 1.376 56.994 55.803 -0.308 0.000 0.840 222 Q CB -0.188 28.369 28.738 -0.302 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.424 223 V N 0.770 120.351 119.914 -0.554 0.000 2.667 223 V HA -0.177 3.948 4.120 0.008 0.000 0.252 223 V C 1.943 177.810 176.094 -0.379 0.000 1.065 223 V CA 1.077 62.953 62.300 -0.707 0.000 1.083 223 V CB -0.219 31.330 31.823 -0.457 0.000 0.692 223 V HN 0.327 nan 8.190 nan 0.000 0.468 224 L N -0.258 120.833 121.223 -0.220 0.000 2.079 224 L HA -0.230 4.115 4.340 0.008 0.000 0.210 224 L C 2.618 179.431 176.870 -0.094 0.000 1.081 224 L CA 2.048 56.823 54.840 -0.109 0.000 0.752 224 L CB -0.535 41.481 42.059 -0.073 0.000 0.896 224 L HN 0.284 nan 8.230 nan 0.000 0.433 225 K N -0.975 119.345 120.400 -0.132 0.000 2.148 225 K HA -0.121 4.203 4.320 0.008 0.000 0.204 225 K C 2.052 178.632 176.600 -0.033 0.000 1.050 225 K CA 0.987 57.226 56.287 -0.079 0.000 0.942 225 K CB -0.132 32.316 32.500 -0.086 0.000 0.724 225 K HN 0.060 nan 8.250 nan 0.000 0.446 226 F N 1.607 121.305 119.950 -0.419 0.000 2.126 226 F HA -0.148 4.391 4.527 0.020 0.000 0.299 226 F C 1.950 177.547 175.800 -0.339 0.000 1.096 226 F CA 1.273 58.853 58.000 -0.700 0.000 1.255 226 F CB -0.612 37.500 39.000 -1.480 0.000 0.997 226 F HN -0.043 nan 8.300 nan 0.000 0.479 227 R N 0.092 120.622 120.500 0.049 0.000 2.339 227 R HA -0.058 4.287 4.340 0.008 0.000 0.199 227 R C 1.592 177.968 176.300 0.126 0.000 1.018 227 R CA 0.455 56.690 56.100 0.225 0.000 1.036 227 R CB -0.203 30.208 30.300 0.185 0.000 0.899 227 R HN 0.289 nan 8.270 nan 0.000 0.473 228 K N 0.272 120.706 120.400 0.056 0.000 2.393 228 K HA 0.132 4.457 4.320 0.008 0.000 0.193 228 K C 0.434 177.043 176.600 0.016 0.000 1.026 228 K CA 0.009 56.311 56.287 0.026 0.000 1.064 228 K CB 0.310 32.807 32.500 -0.006 0.000 0.833 228 K HN 0.068 nan 8.250 nan 0.000 0.521 229 L N 1.320 122.563 121.223 0.034 0.000 2.479 229 L HA 0.002 4.346 4.340 0.008 0.000 0.270 229 L C 0.151 177.014 176.870 -0.011 0.000 1.236 229 L CA 0.237 55.090 54.840 0.022 0.000 0.823 229 L CB 0.234 42.352 42.059 0.099 0.000 1.098 229 L HN 0.156 nan 8.230 nan 0.000 0.500 230 N N -0.400 118.286 118.700 -0.022 0.000 2.284 230 N HA 0.260 5.004 4.740 0.008 0.000 0.300 230 N C -0.094 175.423 175.510 0.011 0.000 1.047 230 N CA -0.677 52.360 53.050 -0.021 0.000 0.821 230 N CB 1.668 40.173 38.487 0.029 0.000 1.337 230 N HN 0.354 nan 8.380 nan 0.000 0.482 231 F N 0.547 120.532 119.950 0.058 0.000 2.293 231 F HA -0.033 4.474 4.527 -0.032 0.000 0.297 231 F C 1.653 177.457 175.800 0.006 0.000 1.089 231 F CA 0.190 58.210 58.000 0.033 0.000 1.377 231 F CB -0.240 38.779 39.000 0.031 0.000 1.051 231 F HN 0.487 nan 8.300 nan 0.000 0.511 232 N N 0.967 119.795 118.700 0.213 0.000 2.371 232 N HA 0.111 4.855 4.740 0.008 0.000 0.243 232 N C 0.504 176.054 175.510 0.066 0.000 1.287 232 N CA 0.386 53.500 53.050 0.107 0.000 0.911 232 N CB 0.683 39.222 38.487 0.087 0.000 1.142 232 N HN 0.112 nan 8.380 nan 0.000 0.451 233 G N -0.562 108.261 108.800 0.038 0.000 2.562 233 G HA2 0.090 4.055 3.960 0.008 0.000 0.275 233 G HA3 0.090 4.055 3.960 0.008 0.000 0.275 233 G C -0.339 174.572 174.900 0.019 0.000 1.196 233 G CA -0.569 44.544 45.100 0.022 0.000 0.908 233 G HN 0.763 nan 8.290 nan 0.000 0.524 234 E N -0.595 119.611 120.200 0.010 0.000 2.452 234 E HA 0.302 4.656 4.350 0.008 0.000 0.261 234 E C 1.325 177.930 176.600 0.008 0.000 0.987 234 E CA 0.991 57.395 56.400 0.007 0.000 0.926 234 E CB 0.050 29.750 29.700 0.001 0.000 0.934 234 E HN 1.061 nan 8.360 nan 0.000 0.452 235 G N 3.419 112.224 108.800 0.009 0.000 2.159 235 G HA2 -0.279 3.686 3.960 0.008 0.000 0.256 235 G HA3 -0.279 3.686 3.960 0.008 0.000 0.256 235 G C -0.121 174.786 174.900 0.011 0.000 0.977 235 G CA 0.473 45.578 45.100 0.008 0.000 0.652 235 G HN 0.582 nan 8.290 nan 0.000 0.531 236 E N 0.153 120.362 120.200 0.016 0.000 2.281 236 E HA 0.515 4.869 4.350 0.008 0.000 0.262 236 E C -2.537 174.078 176.600 0.026 0.000 0.933 236 E CA -2.313 54.099 56.400 0.019 0.000 0.809 236 E CB 1.371 31.084 29.700 0.022 0.000 1.242 236 E HN 0.052 nan 8.360 nan 0.000 0.418 237 P HA -0.083 nan 4.420 nan 0.000 0.264 237 P C -0.826 176.503 177.300 0.047 0.000 1.183 237 P CA 0.360 63.480 63.100 0.033 0.000 0.763 237 P CB 0.368 32.087 31.700 0.032 0.000 0.807 238 E N 2.729 122.957 120.200 0.047 0.000 2.324 238 E HA 0.037 4.392 4.350 0.008 0.000 0.271 238 E C -0.596 176.053 176.600 0.082 0.000 1.028 238 E CA -0.096 56.339 56.400 0.058 0.000 0.890 238 E CB 0.305 30.032 29.700 0.045 0.000 1.004 238 E HN 0.366 nan 8.360 nan 0.000 0.431 239 E N 5.065 125.334 120.200 0.115 0.000 2.267 239 E HA 0.208 4.562 4.350 0.008 0.000 0.248 239 E C -0.607 176.091 176.600 0.163 0.000 0.899 239 E CA -0.431 56.080 56.400 0.184 0.000 0.764 239 E CB 1.174 31.039 29.700 0.276 0.000 1.227 239 E HN 0.514 nan 8.360 nan 0.000 0.421 240 L N 2.860 124.142 121.223 0.098 0.000 2.490 240 L HA 0.129 4.473 4.340 0.008 0.000 0.274 240 L C 0.675 177.398 176.870 -0.246 0.000 1.201 240 L CA 0.324 55.161 54.840 -0.004 0.000 0.869 240 L CB 0.320 42.408 42.059 0.050 0.000 1.123 240 L HN 0.524 nan 8.230 nan 0.000 0.484 241 M N 6.108 125.416 119.600 -0.488 0.000 2.557 241 M HA 0.335 4.820 4.480 0.008 0.000 0.328 241 M C -0.806 175.239 176.300 -0.425 0.000 1.423 241 M CA -0.321 54.265 55.300 -1.190 0.000 1.418 241 M CB -0.103 32.086 32.600 -0.684 0.000 1.381 241 M HN 0.444 nan 8.290 nan 0.000 0.467 242 V N 0.953 120.627 119.914 -0.400 0.000 3.114 242 V HA 0.565 4.689 4.120 0.008 0.000 0.308 242 V C -0.466 175.615 176.094 -0.023 0.000 1.168 242 V CA -0.935 61.312 62.300 -0.089 0.000 1.015 242 V CB 1.957 33.874 31.823 0.158 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.208 122.630 120.400 0.036 0.000 2.699 243 D HA -0.152 4.492 4.640 0.008 0.000 0.239 243 D C 0.286 176.425 176.300 -0.269 0.000 1.136 243 D CA 1.392 55.452 54.000 0.100 0.000 0.668 243 D CB -0.915 39.954 40.800 0.115 0.000 1.060 243 D HN 1.079 nan 8.370 nan 0.000 0.429 244 N N 0.280 118.735 118.700 -0.408 0.000 2.758 244 N HA 0.050 4.794 4.740 0.008 0.000 0.293 244 N C -0.093 175.073 175.510 -0.572 0.000 1.273 244 N CA -0.572 51.822 53.050 -1.092 0.000 1.022 244 N CB -0.431 37.580 38.487 -0.793 0.000 1.334 244 N HN 0.432 nan 8.380 nan 0.000 0.519 245 W N -0.559 120.608 121.300 -0.222 0.000 2.761 245 W HA 0.538 5.201 4.660 0.006 0.000 0.340 245 W C -0.395 176.284 176.519 0.267 0.000 1.072 245 W CA -1.112 56.299 57.345 0.110 0.000 1.215 245 W CB 0.717 30.229 29.460 0.087 0.000 1.420 245 W HN -0.147 nan 8.180 nan 0.000 0.519 246 R N 3.247 124.006 120.500 0.431 0.000 2.297 246 R HA 0.386 4.730 4.340 0.008 0.000 0.308 246 R C -2.185 174.256 176.300 0.236 0.000 1.029 246 R CA -1.385 54.831 56.100 0.193 0.000 0.929 246 R CB 1.072 31.503 30.300 0.219 0.000 1.046 246 R HN 0.111 nan 8.270 nan 0.000 0.461 247 P HA 0.054 nan 4.420 nan 0.000 0.273 247 P C -1.086 176.262 177.300 0.079 0.000 1.250 247 P CA -0.303 62.936 63.100 0.232 0.000 0.793 247 P CB 0.527 32.287 31.700 0.100 0.000 1.011 248 A N 1.451 124.303 122.820 0.054 0.000 2.540 248 A HA 0.127 4.452 4.320 0.008 0.000 0.239 248 A C 0.241 177.800 177.584 -0.041 0.000 1.061 248 A CA 0.320 52.337 52.037 -0.034 0.000 0.758 248 A CB -0.502 18.473 19.000 -0.041 0.000 0.991 248 A HN 0.389 nan 8.150 nan 0.000 0.502 249 Q N 0.949 120.712 119.800 -0.061 0.000 2.248 249 Q HA 0.480 4.825 4.340 0.008 0.000 0.263 249 Q C -2.531 173.440 176.000 -0.048 0.000 1.007 249 Q CA -2.114 53.663 55.803 -0.043 0.000 0.877 249 Q CB 0.454 29.180 28.738 -0.021 0.000 1.315 249 Q HN 0.472 nan 8.270 nan 0.000 0.454 250 P HA -0.012 nan 4.420 nan 0.000 0.264 250 P C 0.523 177.804 177.300 -0.032 0.000 1.193 250 P CA -0.088 62.991 63.100 -0.035 0.000 0.763 250 P CB 0.481 32.167 31.700 -0.024 0.000 0.810 251 L N 3.900 125.094 121.223 -0.048 0.000 2.201 251 L HA -0.090 4.255 4.340 0.008 0.000 0.212 251 L C 1.026 177.892 176.870 -0.007 0.000 1.105 251 L CA 1.505 56.314 54.840 -0.051 0.000 0.775 251 L CB -0.794 41.219 42.059 -0.077 0.000 0.913 251 L HN 0.423 nan 8.230 nan 0.000 0.440 252 K N -1.118 119.279 120.400 -0.004 0.000 1.882 252 K HA -0.360 3.964 4.320 0.008 0.000 0.199 252 K C 0.300 176.911 176.600 0.018 0.000 1.562 252 K CA 1.589 57.882 56.287 0.011 0.000 0.515 252 K CB -1.288 31.226 32.500 0.022 0.000 0.682 252 K HN 0.306 nan 8.250 nan 0.000 0.843 253 N N 2.217 120.936 118.700 0.031 0.000 3.331 253 N HA 0.112 4.856 4.740 0.008 0.000 0.303 253 N C -1.202 174.339 175.510 0.052 0.000 1.326 253 N CA 0.121 53.192 53.050 0.035 0.000 1.207 253 N CB 0.063 38.571 38.487 0.034 0.000 1.477 253 N HN 0.229 nan 8.380 nan 0.000 0.541 254 R N 0.176 120.707 120.500 0.052 0.000 2.795 254 R HA 0.348 4.692 4.340 0.008 0.000 0.275 254 R C -0.989 175.348 176.300 0.062 0.000 0.981 254 R CA -0.823 55.324 56.100 0.080 0.000 0.917 254 R CB 2.059 32.433 30.300 0.122 0.000 1.202 254 R HN 0.288 nan 8.270 nan 0.000 0.469 255 Q N 2.377 122.231 119.800 0.089 0.000 2.331 255 Q HA 0.418 4.763 4.340 0.008 0.000 0.267 255 Q C -1.004 175.069 176.000 0.122 0.000 1.006 255 Q CA -0.615 55.234 55.803 0.077 0.000 0.818 255 Q CB 1.518 30.298 28.738 0.070 0.000 1.276 255 Q HN 0.526 nan 8.270 nan 0.000 0.450 256 I N 4.242 124.867 120.570 0.093 0.000 2.371 256 I HA 0.248 4.422 4.170 0.008 0.000 0.290 256 I C -0.088 176.132 176.117 0.172 0.000 1.028 256 I CA -0.522 60.872 61.300 0.156 0.000 1.345 256 I CB 0.616 38.646 38.000 0.050 0.000 1.407 256 I HN 0.306 nan 8.210 nan 0.000 0.501 257 K N 5.168 125.704 120.400 0.227 0.000 2.156 257 K HA 0.749 5.073 4.320 0.008 0.000 0.254 257 K C -0.617 176.103 176.600 0.201 0.000 0.950 257 K CA -0.662 55.722 56.287 0.163 0.000 0.849 257 K CB 2.126 34.694 32.500 0.114 0.000 1.100 257 K HN 0.651 nan 8.250 nan 0.000 0.434 258 A N 0.744 123.591 122.820 0.045 0.000 2.330 258 A HA 0.351 4.675 4.320 0.008 0.000 0.327 258 A C 0.759 178.173 177.584 -0.283 0.000 1.155 258 A CA -0.472 51.439 52.037 -0.210 0.000 0.803 258 A CB 0.662 19.351 19.000 -0.518 0.000 1.208 258 A HN 0.717 nan 8.150 nan 0.000 0.477 259 S N 0.944 116.371 115.700 -0.454 0.000 2.593 259 S HA 0.344 4.818 4.470 0.008 0.000 0.217 259 S C 0.071 174.704 174.600 0.055 0.000 0.966 259 S CA 0.248 58.226 58.200 -0.369 0.000 0.914 259 S CB -0.864 61.698 63.200 -1.064 0.000 0.776 259 S HN 1.240 nan 8.310 nan 0.000 0.523 260 F N -1.111 118.810 119.950 -0.048 0.000 2.645 260 F HA 0.856 5.387 4.527 0.007 0.000 0.310 260 F C -0.415 175.183 175.800 -0.336 0.000 1.102 260 F CA -1.409 56.483 58.000 -0.181 0.000 0.952 260 F CB 0.808 39.657 39.000 -0.251 0.000 1.326 260 F HN 0.040 nan 8.300 nan 0.000 0.456 261 K N 0.000 120.118 120.400 -0.469 0.000 2.780 261 K HA 0.000 4.325 4.320 0.008 0.000 0.191 261 K CA 0.000 56.034 56.287 -0.421 0.000 0.838 261 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543