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 3d43_1_B DATA FIRST_RESID 1 DATA SEQUENCE RASQQIPWGI KAIYNNDTLT STTGGSGINI AVLDTGVNTS HPDLVNNVEQ DATA SEQUENCE CKDFTGATTP INNSCTDRNG HGTHVAGTAL ADGGSDQAGI YGVAPDADLW DATA SEQUENCE AYKVLLDSGS GYSDDIAAAI RHAADQATAT GTKTIISMSL GSSANNSLIS DATA SEQUENCE SAVNYAYSKG VLIVAAAGNS GYSQGTIGYP GALPNAIAVA ALENVQQNGT DATA SEQUENCE YRVADYSSRG YISTAGDYVI QEGDIEISAP GSSVYSTWYN GGYNTISGTS DATA SEQUENCE MATPHVSGLA AKIWAENPSL SNTQLRSNLQ ERAKSVDIKG GYGAAIGDDY DATA SEQUENCE ASGFGFARVQ 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.412 176.300 0.187 0.000 0.893 1 R CA 0.000 56.212 56.100 0.186 0.000 0.921 1 R CB 0.000 30.455 30.300 0.258 0.000 0.687 2 A N 1.656 124.477 122.820 0.001 0.000 2.276 2 A HA 0.549 4.872 4.320 0.004 0.000 0.316 2 A C 0.929 178.449 177.584 -0.107 0.000 1.229 2 A CA -0.113 51.779 52.037 -0.241 0.000 0.851 2 A CB 1.579 20.385 19.000 -0.322 0.000 1.165 2 A HN 0.416 nan 8.150 nan 0.000 0.513 3 S N 1.943 117.557 115.700 -0.143 0.000 2.436 3 S HA 0.008 4.480 4.470 0.004 0.000 0.228 3 S C 0.436 174.854 174.600 -0.304 0.000 1.014 3 S CA 0.617 58.678 58.200 -0.232 0.000 0.950 3 S CB -0.023 63.013 63.200 -0.275 0.000 0.784 3 S HN 0.692 nan 8.310 nan 0.000 0.504 4 Q N 0.446 119.985 119.800 -0.435 0.000 2.304 4 Q HA 0.394 4.736 4.340 0.004 0.000 0.270 4 Q C -0.286 175.672 176.000 -0.071 0.000 1.035 4 Q CA -0.282 55.377 55.803 -0.239 0.000 0.781 4 Q CB 1.858 30.421 28.738 -0.292 0.000 1.261 4 Q HN 0.425 nan 8.270 nan 0.000 0.444 5 Q N 0.928 120.733 119.800 0.007 0.000 2.269 5 Q HA 0.156 4.499 4.340 0.004 0.000 0.201 5 Q C 0.256 176.353 176.000 0.161 0.000 0.946 5 Q CA 0.777 56.640 55.803 0.100 0.000 0.877 5 Q CB 0.741 29.573 28.738 0.157 0.000 0.963 5 Q HN 0.454 nan 8.270 nan 0.000 0.472 6 I N 1.997 122.619 120.570 0.087 0.000 2.555 6 I HA 0.337 4.510 4.170 0.004 0.000 0.275 6 I C -2.479 173.676 176.117 0.064 0.000 1.082 6 I CA -2.587 58.747 61.300 0.055 0.000 1.167 6 I CB 0.412 38.397 38.000 -0.025 0.000 1.312 6 I HN -0.209 nan 8.210 nan 0.000 0.493 7 P HA -0.036 nan 4.420 nan 0.000 0.270 7 P C 1.344 178.713 177.300 0.114 0.000 1.227 7 P CA -0.058 63.112 63.100 0.117 0.000 0.788 7 P CB 0.489 32.264 31.700 0.124 0.000 0.926 8 W N 1.383 122.744 121.300 0.102 0.000 2.342 8 W HA -0.129 4.534 4.660 0.004 0.000 0.297 8 W C 1.278 177.871 176.519 0.123 0.000 1.213 8 W CA 1.622 59.028 57.345 0.101 0.000 1.251 8 W CB -2.086 27.429 29.460 0.091 0.000 1.136 8 W HN 0.387 nan 8.180 nan 0.000 0.526 9 G N 1.854 110.111 108.800 -0.905 0.000 2.421 9 G HA2 -0.163 3.800 3.960 0.004 0.000 0.217 9 G HA3 -0.163 3.800 3.960 0.004 0.000 0.217 9 G C 1.498 176.288 174.900 -0.183 0.000 1.143 9 G CA 1.205 45.699 45.100 -1.009 0.000 0.784 9 G HN 0.134 nan 8.290 nan 0.000 0.541 10 I N 1.048 121.633 120.570 0.025 0.000 2.202 10 I HA -0.079 4.093 4.170 0.004 0.000 0.242 10 I C 2.557 178.766 176.117 0.153 0.000 1.091 10 I CA 1.138 62.517 61.300 0.131 0.000 1.368 10 I CB -1.031 36.997 38.000 0.047 0.000 1.058 10 I HN 0.192 nan 8.210 nan 0.000 0.410 11 K N 0.954 121.417 120.400 0.106 0.000 2.063 11 K HA -0.151 4.171 4.320 0.004 0.000 0.208 11 K C 2.209 178.934 176.600 0.208 0.000 1.048 11 K CA 1.692 58.066 56.287 0.145 0.000 0.928 11 K CB -0.205 32.389 32.500 0.157 0.000 0.713 11 K HN 0.315 nan 8.250 nan 0.000 0.442 12 A N 1.583 124.532 122.820 0.217 0.000 1.898 12 A HA -0.129 4.194 4.320 0.004 0.000 0.216 12 A C 2.087 179.786 177.584 0.192 0.000 1.181 12 A CA 0.999 53.196 52.037 0.266 0.000 0.620 12 A CB -0.410 18.736 19.000 0.243 0.000 0.819 12 A HN 0.097 nan 8.150 nan 0.000 0.442 13 I N -1.370 119.312 120.570 0.186 0.000 2.118 13 I HA -0.271 3.901 4.170 0.004 0.000 0.241 13 I C 2.319 178.416 176.117 -0.033 0.000 1.070 13 I CA 1.837 63.188 61.300 0.086 0.000 1.327 13 I CB -1.214 36.897 38.000 0.186 0.000 1.034 13 I HN 0.423 nan 8.210 nan 0.000 0.405 14 Y N 0.615 120.904 120.300 -0.018 0.000 2.509 14 Y HA -0.084 4.469 4.550 0.005 0.000 0.293 14 Y C 1.123 177.001 175.900 -0.036 0.000 1.133 14 Y CA 0.518 58.601 58.100 -0.028 0.000 1.283 14 Y CB -0.362 38.091 38.460 -0.011 0.000 1.001 14 Y HN 0.320 nan 8.280 nan 0.000 0.555 15 N N 1.520 120.279 118.700 0.100 0.000 2.727 15 N HA -0.238 4.504 4.740 0.004 0.000 0.251 15 N C -1.406 174.162 175.510 0.096 0.000 1.040 15 N CA 0.718 53.809 53.050 0.070 0.000 0.712 15 N CB -1.489 36.989 38.487 -0.015 0.000 0.912 15 N HN 0.385 nan 8.380 nan 0.000 0.545 16 N N 0.379 119.156 118.700 0.128 0.000 2.629 16 N HA 0.193 4.935 4.740 0.004 0.000 0.277 16 N C -0.221 175.340 175.510 0.084 0.000 1.188 16 N CA -0.471 52.636 53.050 0.095 0.000 0.835 16 N CB 0.937 39.479 38.487 0.093 0.000 1.420 16 N HN 0.075 nan 8.380 nan 0.000 0.542 17 D N 1.045 121.493 120.400 0.080 0.000 2.348 17 D HA -0.025 4.618 4.640 0.004 0.000 0.216 17 D C 0.917 177.243 176.300 0.044 0.000 0.970 17 D CA 1.270 55.317 54.000 0.079 0.000 0.889 17 D CB 0.481 41.326 40.800 0.076 0.000 0.912 17 D HN 0.627 nan 8.370 nan 0.000 0.524 18 T N -1.978 112.590 114.554 0.024 0.000 3.215 18 T HA 0.224 4.577 4.350 0.004 0.000 0.271 18 T C 0.538 175.222 174.700 -0.027 0.000 1.012 18 T CA -0.661 61.439 62.100 0.001 0.000 0.899 18 T CB -0.211 68.657 68.868 0.000 0.000 1.089 18 T HN -0.087 nan 8.240 nan 0.000 0.552 19 L N 3.827 125.026 121.223 -0.039 0.000 2.578 19 L HA 0.218 4.560 4.340 0.004 0.000 0.279 19 L C 1.410 178.191 176.870 -0.148 0.000 1.227 19 L CA 1.244 56.018 54.840 -0.110 0.000 0.900 19 L CB 0.681 42.642 42.059 -0.164 0.000 1.144 19 L HN 0.514 nan 8.230 nan 0.000 0.496 20 T N -1.318 113.121 114.554 -0.191 0.000 2.975 20 T HA 0.332 4.684 4.350 0.004 0.000 0.257 20 T C 0.294 174.745 174.700 -0.415 0.000 1.003 20 T CA 0.316 62.288 62.100 -0.212 0.000 0.932 20 T CB -0.093 68.696 68.868 -0.132 0.000 1.087 20 T HN 0.699 nan 8.240 nan 0.000 0.512 21 S N 0.864 116.249 115.700 -0.526 0.000 2.565 21 S HA 0.627 5.100 4.470 0.004 0.000 0.269 21 S C -0.506 173.711 174.600 -0.639 0.000 1.153 21 S CA -0.615 57.038 58.200 -0.913 0.000 0.835 21 S CB 1.508 64.273 63.200 -0.725 0.000 1.122 21 S HN 0.521 nan 8.310 nan 0.000 0.462 22 T N -0.685 113.514 114.554 -0.591 0.000 2.897 22 T HA 0.904 5.257 4.350 0.004 0.000 0.278 22 T C 0.080 174.749 174.700 -0.051 0.000 0.981 22 T CA -0.191 61.702 62.100 -0.346 0.000 0.973 22 T CB 1.175 69.909 68.868 -0.224 0.000 1.092 22 T HN 1.596 nan 8.240 nan 0.000 0.543 23 T N -3.174 111.447 114.554 0.111 0.000 2.853 23 T HA 0.751 5.104 4.350 0.004 0.000 0.311 23 T C 0.119 174.906 174.700 0.144 0.000 1.307 23 T CA -0.253 61.916 62.100 0.114 0.000 1.019 23 T CB 1.119 70.038 68.868 0.085 0.000 1.264 23 T HN 2.210 nan 8.240 nan 0.000 0.497 24 G N -0.876 107.981 108.800 0.094 0.000 2.603 24 G HA2 0.420 4.382 3.960 0.004 0.000 0.686 24 G HA3 0.420 4.382 3.960 0.004 0.000 0.686 24 G C 0.550 175.484 174.900 0.057 0.000 1.286 24 G CA 0.599 45.741 45.100 0.071 0.000 0.871 24 G HN 2.621 nan 8.290 nan 0.000 0.568 25 G N -1.609 107.214 108.800 0.039 0.000 2.179 25 G HA2 0.059 4.022 3.960 0.004 0.000 0.220 25 G HA3 0.059 4.022 3.960 0.004 0.000 0.220 25 G C 0.732 175.630 174.900 -0.004 0.000 0.990 25 G CA 0.890 46.002 45.100 0.021 0.000 0.646 25 G HN 2.088 nan 8.290 nan 0.000 0.517 26 S N 0.398 116.097 115.700 -0.001 0.000 2.593 26 S HA 0.382 4.855 4.470 0.004 0.000 0.300 26 S C 1.767 176.339 174.600 -0.047 0.000 1.267 26 S CA 1.651 59.842 58.200 -0.015 0.000 1.065 26 S CB 0.728 63.924 63.200 -0.006 0.000 0.807 26 S HN 2.163 nan 8.310 nan 0.000 0.499 27 G N 2.434 111.200 108.800 -0.058 0.000 2.234 27 G HA2 -0.222 3.740 3.960 0.004 0.000 0.260 27 G HA3 -0.222 3.740 3.960 0.004 0.000 0.260 27 G C 0.112 174.915 174.900 -0.162 0.000 0.987 27 G CA -0.065 44.980 45.100 -0.093 0.000 0.625 27 G HN 0.594 nan 8.290 nan 0.000 0.532 28 I N 1.833 122.304 120.570 -0.165 0.000 2.365 28 I HA 0.314 4.487 4.170 0.004 0.000 0.291 28 I C -0.179 175.777 176.117 -0.268 0.000 1.004 28 I CA -1.161 59.998 61.300 -0.235 0.000 1.311 28 I CB 0.933 38.855 38.000 -0.129 0.000 1.401 28 I HN 0.066 nan 8.210 nan 0.000 0.491 29 N N 7.337 125.768 118.700 -0.447 0.000 2.455 29 N HA 0.454 5.197 4.740 0.004 0.000 0.280 29 N C -0.438 174.725 175.510 -0.579 0.000 1.055 29 N CA -0.355 52.265 53.050 -0.716 0.000 0.961 29 N CB 2.350 39.893 38.487 -1.573 0.000 1.121 29 N HN 0.434 nan 8.380 nan 0.000 0.476 30 I N 1.231 121.539 120.570 -0.436 0.000 2.354 30 I HA 0.285 4.457 4.170 0.004 0.000 0.286 30 I C 0.160 176.114 176.117 -0.272 0.000 1.007 30 I CA -0.903 60.234 61.300 -0.270 0.000 1.167 30 I CB 1.283 39.202 38.000 -0.137 0.000 1.320 30 I HN 0.392 nan 8.210 nan 0.000 0.458 31 A N 7.100 129.757 122.820 -0.272 0.000 2.316 31 A HA 0.507 4.830 4.320 0.004 0.000 0.311 31 A C -0.156 177.362 177.584 -0.109 0.000 1.339 31 A CA -0.342 51.562 52.037 -0.221 0.000 0.960 31 A CB 0.214 19.055 19.000 -0.265 0.000 1.152 31 A HN 0.500 nan 8.150 nan 0.000 0.547 32 V N 4.840 124.726 119.914 -0.048 0.000 2.353 32 V HA 0.138 4.260 4.120 0.004 0.000 0.264 32 V C -0.381 175.758 176.094 0.075 0.000 1.049 32 V CA -0.172 62.138 62.300 0.017 0.000 0.896 32 V CB 0.533 32.371 31.823 0.026 0.000 1.025 32 V HN 0.681 nan 8.190 nan 0.000 0.475 33 L N 6.065 127.336 121.223 0.081 0.000 2.282 33 L HA 0.558 4.900 4.340 0.004 0.000 0.287 33 L C 0.230 177.170 176.870 0.118 0.000 1.075 33 L CA 0.892 55.805 54.840 0.122 0.000 0.839 33 L CB 0.199 42.310 42.059 0.087 0.000 1.219 33 L HN 0.692 nan 8.230 nan 0.000 0.434 34 D N -0.192 120.288 120.400 0.134 0.000 3.948 34 D HA 0.119 4.761 4.640 0.004 0.000 0.338 34 D C 0.557 176.914 176.300 0.096 0.000 1.541 34 D CA 0.389 54.466 54.000 0.129 0.000 0.973 34 D CB 1.422 42.318 40.800 0.160 0.000 1.449 34 D HN 0.293 nan 8.370 nan 0.000 0.624 35 T N -0.832 113.768 114.554 0.076 0.000 3.194 35 T HA 0.493 4.845 4.350 0.004 0.000 0.251 35 T C 0.999 175.700 174.700 0.000 0.000 1.132 35 T CA 0.956 63.060 62.100 0.006 0.000 1.028 35 T CB -0.212 68.625 68.868 -0.051 0.000 0.976 35 T HN 0.842 nan 8.240 nan 0.000 0.535 36 G N -0.121 108.708 108.800 0.048 0.000 2.566 36 G HA2 0.148 4.110 3.960 0.004 0.000 0.599 36 G HA3 0.148 4.110 3.960 0.004 0.000 0.599 36 G C -1.232 173.688 174.900 0.033 0.000 1.292 36 G CA -0.489 44.640 45.100 0.049 0.000 0.922 36 G HN 0.922 nan 8.290 nan 0.000 0.514 37 V N 0.277 120.213 119.914 0.037 0.000 2.808 37 V HA 0.662 4.784 4.120 0.004 0.000 0.308 37 V C -0.248 175.867 176.094 0.035 0.000 1.099 37 V CA -0.549 61.769 62.300 0.030 0.000 0.920 37 V CB 1.922 33.774 31.823 0.048 0.000 1.014 37 V HN 1.305 nan 8.190 nan 0.000 0.425 38 N N 3.371 122.096 118.700 0.041 0.000 2.400 38 N HA 0.056 4.799 4.740 0.004 0.000 0.267 38 N C 1.270 176.819 175.510 0.065 0.000 1.208 38 N CA 0.778 53.864 53.050 0.060 0.000 0.951 38 N CB 1.249 39.785 38.487 0.083 0.000 1.227 38 N HN 0.846 nan 8.380 nan 0.000 0.488 39 T N -0.350 114.234 114.554 0.050 0.000 2.962 39 T HA -0.080 4.273 4.350 0.004 0.000 0.270 39 T C 1.043 175.770 174.700 0.045 0.000 1.088 39 T CA 0.980 63.109 62.100 0.048 0.000 1.127 39 T CB -0.149 68.743 68.868 0.038 0.000 0.883 39 T HN 0.330 nan 8.240 nan 0.000 0.493 40 S N 0.372 116.093 115.700 0.035 0.000 2.572 40 S HA 0.139 4.612 4.470 0.004 0.000 0.228 40 S C 0.361 174.967 174.600 0.010 0.000 0.963 40 S CA -0.657 57.552 58.200 0.015 0.000 0.939 40 S CB -0.419 62.775 63.200 -0.009 0.000 0.804 40 S HN 0.616 nan 8.310 nan 0.000 0.480 41 H N 3.157 122.204 119.070 -0.039 0.000 2.964 41 H HA 0.096 4.654 4.556 0.004 0.000 0.328 41 H C -2.038 173.261 175.328 -0.047 0.000 1.030 41 H CA -1.268 54.741 56.048 -0.064 0.000 1.445 41 H CB 1.057 30.767 29.762 -0.088 0.000 1.449 41 H HN -0.051 nan 8.280 nan 0.000 0.581 42 P HA -0.161 nan 4.420 nan 0.000 0.217 42 P C 0.509 177.906 177.300 0.161 0.000 1.151 42 P CA 1.528 64.667 63.100 0.066 0.000 0.849 42 P CB 0.364 32.066 31.700 0.002 0.000 0.787 43 D N -2.231 118.385 120.400 0.360 0.000 2.340 43 D HA 0.089 4.732 4.640 0.004 0.000 0.220 43 D C 1.572 177.879 176.300 0.011 0.000 1.039 43 D CA 0.557 54.625 54.000 0.114 0.000 0.866 43 D CB -0.032 40.813 40.800 0.076 0.000 0.913 43 D HN 0.244 nan 8.370 nan 0.000 0.523 44 L N -0.579 120.673 121.223 0.048 0.000 2.685 44 L HA 0.135 4.478 4.340 0.004 0.000 0.235 44 L C 2.110 179.002 176.870 0.035 0.000 1.070 44 L CA 0.069 54.915 54.840 0.010 0.000 0.888 44 L CB 0.271 42.325 42.059 -0.007 0.000 1.203 44 L HN -0.142 nan 8.230 nan 0.000 0.499 45 V N 1.235 121.180 119.914 0.052 0.000 2.392 45 V HA -0.271 3.852 4.120 0.004 0.000 0.249 45 V C 2.077 178.192 176.094 0.036 0.000 1.059 45 V CA 2.097 64.423 62.300 0.043 0.000 1.051 45 V CB -0.309 31.536 31.823 0.037 0.000 0.658 45 V HN 0.525 nan 8.190 nan 0.000 0.455 46 N N 1.000 119.717 118.700 0.029 0.000 2.453 46 N HA -0.066 4.676 4.740 0.004 0.000 0.183 46 N C 1.183 176.712 175.510 0.033 0.000 1.041 46 N CA 1.185 54.252 53.050 0.027 0.000 0.900 46 N CB -0.380 38.120 38.487 0.020 0.000 0.961 46 N HN 0.560 nan 8.380 nan 0.000 0.443 47 N N 0.067 118.788 118.700 0.034 0.000 2.205 47 N HA 0.020 4.763 4.740 0.004 0.000 0.201 47 N C 0.001 175.552 175.510 0.068 0.000 1.128 47 N CA -0.047 53.028 53.050 0.042 0.000 0.867 47 N CB 0.769 39.270 38.487 0.025 0.000 0.996 47 N HN 0.056 nan 8.380 nan 0.000 0.503 48 V N -0.276 119.680 119.914 0.069 0.000 2.599 48 V HA 0.160 4.283 4.120 0.004 0.000 0.300 48 V C 1.013 177.175 176.094 0.114 0.000 1.034 48 V CA 0.218 62.574 62.300 0.094 0.000 1.115 48 V CB 1.323 33.190 31.823 0.074 0.000 0.934 48 V HN 0.185 nan 8.190 nan 0.000 0.485 49 E N 2.340 122.645 120.200 0.174 0.000 2.502 49 E HA 0.214 4.567 4.350 0.004 0.000 0.206 49 E C 0.465 177.124 176.600 0.097 0.000 0.821 49 E CA -0.213 56.291 56.400 0.173 0.000 1.354 49 E CB 0.790 30.664 29.700 0.290 0.000 1.336 49 E HN 0.910 nan 8.360 nan 0.000 0.675 50 Q N 0.085 119.954 119.800 0.115 0.000 2.413 50 Q HA 0.495 4.838 4.340 0.004 0.000 0.276 50 Q C -1.532 174.563 176.000 0.159 0.000 1.099 50 Q CA -0.695 55.116 55.803 0.012 0.000 0.814 50 Q CB 2.881 31.480 28.738 -0.231 0.000 1.379 50 Q HN 0.174 nan 8.270 nan 0.000 0.436 51 C N 2.551 121.924 119.300 0.123 0.000 2.781 51 C HA 0.522 4.984 4.460 0.004 0.000 0.348 51 C C -1.550 173.467 174.990 0.045 0.000 1.051 51 C CA -0.282 58.810 59.018 0.123 0.000 1.347 51 C CB -0.243 27.537 27.740 0.066 0.000 1.846 51 C HN 0.772 nan 8.230 nan 0.000 0.473 52 K N 3.361 123.797 120.400 0.060 0.000 2.512 52 K HA 0.582 4.905 4.320 0.004 0.000 0.263 52 K C -1.877 174.619 176.600 -0.174 0.000 0.966 52 K CA -0.628 55.542 56.287 -0.194 0.000 0.851 52 K CB 2.305 34.518 32.500 -0.478 0.000 1.395 52 K HN 0.520 nan 8.250 nan 0.000 0.440 53 D N 0.671 120.845 120.400 -0.377 0.000 2.375 53 D HA 0.346 4.988 4.640 0.004 0.000 0.247 53 D C -0.816 175.158 176.300 -0.543 0.000 1.061 53 D CA -0.601 53.251 54.000 -0.247 0.000 0.834 53 D CB 0.804 41.514 40.800 -0.150 0.000 1.247 53 D HN 0.445 nan 8.370 nan 0.000 0.489 54 F N 0.811 120.707 119.950 -0.090 0.000 2.661 54 F HA 0.105 4.634 4.527 0.004 0.000 0.306 54 F C 2.074 177.861 175.800 -0.022 0.000 1.094 54 F CA -0.046 57.908 58.000 -0.077 0.000 1.254 54 F CB 0.755 39.721 39.000 -0.057 0.000 1.040 54 F HN 0.394 nan 8.300 nan 0.000 0.562 55 T N -2.839 111.771 114.554 0.094 0.000 3.069 55 T HA 0.405 4.758 4.350 0.004 0.000 0.252 55 T C 1.012 175.738 174.700 0.043 0.000 1.053 55 T CA 0.186 62.345 62.100 0.097 0.000 0.964 55 T CB -0.102 68.821 68.868 0.090 0.000 1.005 55 T HN 0.106 nan 8.240 nan 0.000 0.532 56 G N 0.099 108.889 108.800 -0.016 0.000 2.671 56 G HA2 0.613 4.576 3.960 0.004 0.000 0.275 56 G HA3 0.613 4.576 3.960 0.004 0.000 0.275 56 G C 0.949 175.820 174.900 -0.049 0.000 1.368 56 G CA -0.382 44.694 45.100 -0.040 0.000 1.044 56 G HN 0.260 nan 8.290 nan 0.000 0.543 57 A N -1.310 121.477 122.820 -0.056 0.000 2.123 57 A HA 0.395 4.717 4.320 0.004 0.000 0.214 57 A C 1.376 178.922 177.584 -0.063 0.000 1.152 57 A CA 1.675 53.680 52.037 -0.053 0.000 0.728 57 A CB -0.522 18.450 19.000 -0.047 0.000 0.814 57 A HN 1.066 nan 8.150 nan 0.000 0.464 58 T N -4.371 110.133 114.554 -0.084 0.000 2.916 58 T HA 0.622 4.974 4.350 0.004 0.000 0.292 58 T C -0.561 174.054 174.700 -0.141 0.000 1.064 58 T CA -0.205 61.837 62.100 -0.096 0.000 1.011 58 T CB 1.891 70.701 68.868 -0.096 0.000 1.152 58 T HN 0.125 nan 8.240 nan 0.000 0.510 59 T N 1.182 115.644 114.554 -0.155 0.000 2.956 59 T HA 0.656 5.008 4.350 0.004 0.000 0.312 59 T C -2.785 171.760 174.700 -0.258 0.000 1.151 59 T CA -1.065 60.891 62.100 -0.240 0.000 1.024 59 T CB 0.905 69.704 68.868 -0.114 0.000 1.140 59 T HN 0.697 nan 8.240 nan 0.000 0.473 60 P HA 0.464 nan 4.420 nan 0.000 0.272 60 P C -0.812 176.150 177.300 -0.564 0.000 1.230 60 P CA -0.388 62.187 63.100 -0.875 0.000 0.788 60 P CB 0.355 31.328 31.700 -1.212 0.000 0.949 61 I N 1.906 122.141 120.570 -0.558 0.000 2.307 61 I HA 0.181 4.354 4.170 0.004 0.000 0.289 61 I C 0.672 176.591 176.117 -0.331 0.000 1.021 61 I CA -0.664 60.429 61.300 -0.344 0.000 1.224 61 I CB 0.499 38.346 38.000 -0.254 0.000 1.376 61 I HN 0.278 nan 8.210 nan 0.000 0.470 62 N N 5.631 124.180 118.700 -0.251 0.000 2.503 62 N HA 0.106 4.848 4.740 0.004 0.000 0.267 62 N C 0.259 175.692 175.510 -0.128 0.000 1.214 62 N CA 0.362 53.298 53.050 -0.191 0.000 0.959 62 N CB 0.386 38.785 38.487 -0.147 0.000 1.142 62 N HN 0.497 nan 8.380 nan 0.000 0.455 63 N N -0.203 118.441 118.700 -0.093 0.000 2.740 63 N HA -0.212 4.531 4.740 0.004 0.000 0.248 63 N C -1.364 174.114 175.510 -0.052 0.000 1.062 63 N CA 0.701 53.718 53.050 -0.055 0.000 0.704 63 N CB -1.275 37.183 38.487 -0.048 0.000 0.968 63 N HN 0.413 nan 8.380 nan 0.000 0.547 64 S N -0.430 115.233 115.700 -0.061 0.000 2.626 64 S HA 0.530 5.002 4.470 0.004 0.000 0.275 64 S C -0.812 173.768 174.600 -0.032 0.000 1.175 64 S CA -0.358 57.811 58.200 -0.051 0.000 0.982 64 S CB 1.243 64.397 63.200 -0.078 0.000 1.093 64 S HN 0.436 nan 8.310 nan 0.000 0.472 65 C N 5.071 124.371 119.300 -0.000 0.000 2.777 65 C HA 0.374 4.837 4.460 0.004 0.000 0.229 65 C C -0.110 174.895 174.990 0.025 0.000 1.210 65 C CA -0.113 58.924 59.018 0.032 0.000 0.959 65 C CB -1.375 26.416 27.740 0.085 0.000 1.835 65 C HN 0.854 nan 8.230 nan 0.000 0.690 66 T N 2.385 116.940 114.554 0.002 0.000 2.761 66 T HA 0.207 4.559 4.350 0.004 0.000 0.296 66 T C -0.300 174.379 174.700 -0.035 0.000 0.934 66 T CA 0.642 62.737 62.100 -0.008 0.000 1.091 66 T CB 0.732 69.592 68.868 -0.013 0.000 0.896 66 T HN 0.616 nan 8.240 nan 0.000 0.515 67 D N 2.280 122.654 120.400 -0.043 0.000 2.316 67 D HA 0.178 4.820 4.640 0.004 0.000 0.245 67 D C 0.788 176.932 176.300 -0.261 0.000 1.171 67 D CA -0.480 53.442 54.000 -0.130 0.000 0.856 67 D CB 0.650 41.386 40.800 -0.107 0.000 1.090 67 D HN 0.410 nan 8.370 nan 0.000 0.476 68 R N 3.084 123.337 120.500 -0.412 0.000 2.472 68 R HA 0.137 4.480 4.340 0.004 0.000 0.279 68 R C 1.007 176.708 176.300 -0.999 0.000 0.953 68 R CA -0.238 55.489 56.100 -0.622 0.000 1.088 68 R CB 0.450 30.582 30.300 -0.279 0.000 1.197 68 R HN 0.340 nan 8.270 nan 0.000 0.536 69 N N -0.139 118.024 118.700 -0.896 0.000 2.646 69 N HA -0.012 4.731 4.740 0.004 0.000 0.214 69 N C 1.187 176.228 175.510 -0.783 0.000 1.042 69 N CA 1.693 54.367 53.050 -0.627 0.000 0.925 69 N CB 1.146 39.449 38.487 -0.307 0.000 1.383 69 N HN 0.200 nan 8.380 nan 0.000 0.439 70 G N 0.457 108.740 108.800 -0.861 0.000 2.391 70 G HA2 -0.253 3.709 3.960 0.004 0.000 0.204 70 G HA3 -0.253 3.709 3.960 0.004 0.000 0.204 70 G C 0.985 175.441 174.900 -0.739 0.000 1.012 70 G CA 0.489 44.749 45.100 -1.400 0.000 0.651 70 G HN 0.540 nan 8.290 nan 0.000 0.494 71 H N 1.505 120.352 119.070 -0.372 0.000 2.319 71 H HA -0.120 4.439 4.556 0.004 0.000 0.297 71 H C 2.707 178.036 175.328 0.001 0.000 1.097 71 H CA 2.922 58.941 56.048 -0.047 0.000 1.285 71 H CB -0.610 29.136 29.762 -0.027 0.000 1.368 71 H HN 0.483 nan 8.280 nan 0.000 0.495 72 G N -0.780 108.063 108.800 0.072 0.000 2.408 72 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 72 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 72 G C 1.799 176.699 174.900 -0.001 0.000 1.150 72 G CA 1.133 46.262 45.100 0.049 0.000 0.776 72 G HN 0.421 nan 8.290 nan 0.000 0.542 73 T N -0.212 114.319 114.554 -0.038 0.000 2.788 73 T HA -0.120 4.232 4.350 0.004 0.000 0.268 73 T C 2.023 176.721 174.700 -0.004 0.000 1.044 73 T CA 1.221 63.300 62.100 -0.035 0.000 1.139 73 T CB -0.358 68.477 68.868 -0.055 0.000 0.867 73 T HN 0.384 nan 8.240 nan 0.000 0.454 74 H N 0.697 119.756 119.070 -0.018 0.000 2.326 74 H HA -0.016 4.542 4.556 0.004 0.000 0.301 74 H C 2.281 177.580 175.328 -0.048 0.000 1.081 74 H CA 1.375 57.455 56.048 0.054 0.000 1.334 74 H CB -0.348 29.558 29.762 0.240 0.000 1.385 74 H HN 0.155 nan 8.280 nan 0.000 0.504 75 V N 1.338 121.279 119.914 0.045 0.000 2.295 75 V HA -0.274 3.849 4.120 0.004 0.000 0.246 75 V C 3.049 179.101 176.094 -0.069 0.000 1.049 75 V CA 1.648 63.929 62.300 -0.032 0.000 1.024 75 V CB -1.205 30.578 31.823 -0.068 0.000 0.648 75 V HN 0.567 nan 8.190 nan 0.000 0.447 76 A N 0.450 123.235 122.820 -0.058 0.000 1.908 76 A HA -0.122 4.201 4.320 0.004 0.000 0.218 76 A C 2.421 179.941 177.584 -0.106 0.000 1.181 76 A CA 2.001 54.000 52.037 -0.064 0.000 0.627 76 A CB -1.239 17.738 19.000 -0.039 0.000 0.818 76 A HN 0.544 nan 8.150 nan 0.000 0.445 77 G N -1.325 107.383 108.800 -0.153 0.000 2.422 77 G HA2 -0.134 3.829 3.960 0.004 0.000 0.218 77 G HA3 -0.134 3.829 3.960 0.004 0.000 0.218 77 G C 1.528 176.315 174.900 -0.188 0.000 1.146 77 G CA 1.607 46.593 45.100 -0.190 0.000 0.769 77 G HN 0.439 nan 8.290 nan 0.000 0.547 78 T N 1.365 115.781 114.554 -0.231 0.000 2.821 78 T HA 0.094 4.446 4.350 0.004 0.000 0.267 78 T C 2.786 177.337 174.700 -0.249 0.000 1.046 78 T CA 1.320 63.243 62.100 -0.296 0.000 1.139 78 T CB -0.213 68.428 68.868 -0.379 0.000 0.871 78 T HN 0.362 nan 8.240 nan 0.000 0.454 79 A N 1.312 124.035 122.820 -0.162 0.000 1.897 79 A HA 0.156 4.478 4.320 0.004 0.000 0.215 79 A C 1.631 179.179 177.584 -0.060 0.000 1.181 79 A CA 1.318 53.294 52.037 -0.102 0.000 0.620 79 A CB -0.153 18.803 19.000 -0.072 0.000 0.821 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 L N -4.897 116.291 121.223 -0.060 0.000 3.695 80 L HA 0.637 4.980 4.340 0.004 0.000 0.349 80 L C 0.401 177.251 176.870 -0.034 0.000 1.304 80 L CA -0.447 54.377 54.840 -0.028 0.000 1.078 80 L CB -1.014 41.030 42.059 -0.025 0.000 1.440 80 L HN 0.145 nan 8.230 nan 0.000 0.620 81 A N 1.310 124.091 122.820 -0.064 0.000 2.520 81 A HA 0.380 4.702 4.320 0.004 0.000 0.235 81 A C 0.976 178.512 177.584 -0.080 0.000 1.065 81 A CA 0.828 52.815 52.037 -0.085 0.000 0.764 81 A CB 0.020 18.950 19.000 -0.116 0.000 1.002 81 A HN 0.567 nan 8.150 nan 0.000 0.502 82 D N 0.213 120.539 120.400 -0.125 0.000 2.469 82 D HA 0.289 4.931 4.640 0.004 0.000 0.215 82 D C 0.964 177.028 176.300 -0.394 0.000 1.154 82 D CA 0.801 54.725 54.000 -0.128 0.000 0.832 82 D CB -0.221 40.561 40.800 -0.030 0.000 1.008 82 D HN 1.435 nan 8.370 nan 0.000 0.506 83 G N -0.117 108.290 108.800 -0.654 0.000 2.225 83 G HA2 0.008 3.971 3.960 0.004 0.000 0.254 83 G HA3 0.008 3.971 3.960 0.004 0.000 0.254 83 G C 0.911 175.648 174.900 -0.271 0.000 0.988 83 G CA 0.397 45.010 45.100 -0.811 0.000 0.625 83 G HN 1.428 nan 8.290 nan 0.000 0.527 84 G N -1.425 107.291 108.800 -0.140 0.000 2.758 84 G HA2 0.195 4.158 3.960 0.004 0.000 0.686 84 G HA3 0.195 4.158 3.960 0.004 0.000 0.686 84 G C 0.639 175.527 174.900 -0.021 0.000 1.389 84 G CA 0.274 45.352 45.100 -0.037 0.000 0.845 84 G HN 1.401 nan 8.290 nan 0.000 0.572 85 S N 0.250 115.951 115.700 0.003 0.000 2.603 85 S HA 0.034 4.507 4.470 0.004 0.000 0.229 85 S C 1.557 176.166 174.600 0.015 0.000 0.972 85 S CA 1.566 59.773 58.200 0.011 0.000 0.935 85 S CB -0.091 63.117 63.200 0.013 0.000 0.769 85 S HN 0.913 nan 8.310 nan 0.000 0.536 86 D N -0.101 120.307 120.400 0.015 0.000 2.433 86 D HA 0.099 4.741 4.640 0.004 0.000 0.211 86 D C 0.219 176.536 176.300 0.028 0.000 1.114 86 D CA 0.010 54.023 54.000 0.022 0.000 0.837 86 D CB -0.380 40.433 40.800 0.022 0.000 0.984 86 D HN 0.065 nan 8.370 nan 0.000 0.505 87 Q N -0.805 119.008 119.800 0.021 0.000 2.468 87 Q HA -0.210 4.132 4.340 0.004 0.000 0.256 87 Q C 0.778 176.804 176.000 0.044 0.000 0.984 87 Q CA 1.232 57.061 55.803 0.042 0.000 1.110 87 Q CB -2.422 26.375 28.738 0.099 0.000 1.527 87 Q HN 0.512 nan 8.270 nan 0.000 0.535 88 A N -0.860 121.973 122.820 0.022 0.000 2.430 88 A HA 0.632 4.955 4.320 0.004 0.000 0.243 88 A C 0.998 178.604 177.584 0.037 0.000 1.254 88 A CA 0.440 52.501 52.037 0.039 0.000 0.914 88 A CB 0.421 19.449 19.000 0.046 0.000 0.998 88 A HN 0.436 nan 8.150 nan 0.000 0.515 89 G N -0.159 108.635 108.800 -0.010 0.000 2.828 89 G HA2 0.567 4.530 3.960 0.004 0.000 0.244 89 G HA3 0.567 4.530 3.960 0.004 0.000 0.244 89 G C 0.165 175.002 174.900 -0.103 0.000 1.365 89 G CA -0.471 44.642 45.100 0.023 0.000 1.041 89 G HN 0.611 nan 8.290 nan 0.000 0.560 90 I N -2.712 117.820 120.570 -0.063 0.000 2.834 90 I HA 0.644 4.817 4.170 0.004 0.000 0.305 90 I C -1.281 174.696 176.117 -0.232 0.000 1.008 90 I CA -1.006 60.258 61.300 -0.061 0.000 1.273 90 I CB 1.319 39.323 38.000 0.007 0.000 1.432 90 I HN 0.330 nan 8.210 nan 0.000 0.557 91 Y N 1.901 122.189 120.300 -0.021 0.000 2.364 91 Y HA 0.660 5.212 4.550 0.004 0.000 0.340 91 Y C 0.790 176.652 175.900 -0.064 0.000 0.975 91 Y CA -0.463 57.610 58.100 -0.044 0.000 1.089 91 Y CB 1.994 40.410 38.460 -0.074 0.000 1.192 91 Y HN 0.800 nan 8.280 nan 0.000 0.454 92 G N 0.791 109.630 108.800 0.065 0.000 2.557 92 G HA2 0.371 4.333 3.960 0.004 0.000 0.302 92 G HA3 0.371 4.333 3.960 0.004 0.000 0.302 92 G C 0.536 175.476 174.900 0.067 0.000 1.311 92 G CA -0.680 44.421 45.100 0.002 0.000 1.030 92 G HN 0.520 nan 8.290 nan 0.000 0.509 93 V N 0.327 120.275 119.914 0.058 0.000 2.427 93 V HA 0.088 4.211 4.120 0.004 0.000 0.248 93 V C 1.858 178.072 176.094 0.201 0.000 1.051 93 V CA 2.085 64.503 62.300 0.197 0.000 1.048 93 V CB -0.406 31.491 31.823 0.123 0.000 0.666 93 V HN 0.802 nan 8.190 nan 0.000 0.456 94 A N 0.392 123.272 122.820 0.101 0.000 3.105 94 A HA 0.535 4.858 4.320 0.004 0.000 0.336 94 A C -1.523 176.098 177.584 0.062 0.000 1.042 94 A CA -0.960 51.126 52.037 0.081 0.000 0.851 94 A CB 0.397 19.422 19.000 0.042 0.000 1.068 94 A HN 0.305 nan 8.150 nan 0.000 0.477 95 P HA -0.062 nan 4.420 nan 0.000 0.230 95 P C -0.026 177.306 177.300 0.053 0.000 1.158 95 P CA 0.965 64.111 63.100 0.076 0.000 0.769 95 P CB 0.383 32.168 31.700 0.142 0.000 0.807 96 D N -0.542 119.887 120.400 0.049 0.000 2.349 96 D HA 0.160 4.802 4.640 0.004 0.000 0.214 96 D C 1.052 177.359 176.300 0.011 0.000 1.063 96 D CA 0.014 54.033 54.000 0.032 0.000 0.847 96 D CB 0.257 41.077 40.800 0.034 0.000 0.933 96 D HN 0.108 nan 8.370 nan 0.000 0.513 97 A N 0.883 123.705 122.820 0.002 0.000 2.346 97 A HA 0.183 4.505 4.320 0.004 0.000 0.252 97 A C 0.083 177.650 177.584 -0.028 0.000 1.089 97 A CA -0.118 51.902 52.037 -0.029 0.000 0.797 97 A CB 0.485 19.462 19.000 -0.039 0.000 1.047 97 A HN -0.142 nan 8.150 nan 0.000 0.494 98 D N 0.354 120.719 120.400 -0.059 0.000 2.198 98 D HA 0.412 5.054 4.640 0.004 0.000 0.245 98 D C -0.666 175.606 176.300 -0.046 0.000 1.079 98 D CA -0.069 53.922 54.000 -0.016 0.000 0.854 98 D CB 1.569 42.377 40.800 0.013 0.000 1.148 98 D HN 0.306 nan 8.370 nan 0.000 0.456 99 L N 3.127 124.388 121.223 0.064 0.000 2.276 99 L HA 0.352 4.695 4.340 0.004 0.000 0.286 99 L C -1.341 175.719 176.870 0.317 0.000 1.061 99 L CA -0.508 54.387 54.840 0.093 0.000 0.807 99 L CB 0.466 42.572 42.059 0.079 0.000 1.177 99 L HN 0.256 nan 8.230 nan 0.000 0.429 100 W N 5.560 126.816 121.300 -0.073 0.000 2.299 100 W HA 0.614 5.277 4.660 0.004 0.000 0.319 100 W C -0.130 176.336 176.519 -0.088 0.000 1.008 100 W CA -1.471 55.815 57.345 -0.099 0.000 1.384 100 W CB 0.953 30.209 29.460 -0.341 0.000 1.220 100 W HN 0.704 nan 8.180 nan 0.000 0.402 101 A N 4.980 127.979 122.820 0.299 0.000 2.415 101 A HA 0.431 4.753 4.320 0.004 0.000 0.309 101 A C -1.041 176.839 177.584 0.493 0.000 1.356 101 A CA -0.184 52.017 52.037 0.273 0.000 0.998 101 A CB -0.386 18.726 19.000 0.187 0.000 1.145 101 A HN 0.589 nan 8.150 nan 0.000 0.545 102 Y N 2.247 122.679 120.300 0.220 0.000 2.369 102 Y HA 0.251 4.804 4.550 0.004 0.000 0.337 102 Y C 0.622 176.665 175.900 0.238 0.000 0.961 102 Y CA -0.814 57.465 58.100 0.299 0.000 1.186 102 Y CB 1.428 40.046 38.460 0.264 0.000 1.139 102 Y HN 0.652 nan 8.280 nan 0.000 0.494 103 K N 3.805 124.429 120.400 0.374 0.000 2.310 103 K HA 0.227 4.550 4.320 0.004 0.000 0.290 103 K C 0.442 177.200 176.600 0.264 0.000 1.077 103 K CA -0.161 56.264 56.287 0.230 0.000 0.922 103 K CB 0.639 33.216 32.500 0.128 0.000 1.057 103 K HN 0.656 nan 8.250 nan 0.000 0.479 104 V N 2.749 122.772 119.914 0.182 0.000 3.604 104 V HA 0.300 4.422 4.120 0.004 0.000 0.277 104 V C -0.020 176.119 176.094 0.074 0.000 1.399 104 V CA -0.295 62.090 62.300 0.142 0.000 1.034 104 V CB -0.100 31.770 31.823 0.079 0.000 0.824 104 V HN 0.478 nan 8.190 nan 0.000 0.439 105 L N 1.710 122.956 121.223 0.037 0.000 2.325 105 L HA 0.565 4.908 4.340 0.004 0.000 0.278 105 L C -0.003 176.845 176.870 -0.038 0.000 1.023 105 L CA -0.796 54.026 54.840 -0.031 0.000 0.811 105 L CB 1.948 43.973 42.059 -0.057 0.000 1.249 105 L HN 0.114 nan 8.230 nan 0.000 0.431 106 L N 1.359 122.536 121.223 -0.077 0.000 2.461 106 L HA 0.018 4.361 4.340 0.004 0.000 0.259 106 L C 1.110 177.927 176.870 -0.088 0.000 1.248 106 L CA -0.296 54.503 54.840 -0.068 0.000 0.823 106 L CB 0.317 42.325 42.059 -0.085 0.000 1.111 106 L HN 0.651 nan 8.230 nan 0.000 0.516 107 D N -0.414 119.935 120.400 -0.086 0.000 2.218 107 D HA -0.134 4.509 4.640 0.004 0.000 0.204 107 D C 2.100 178.328 176.300 -0.120 0.000 0.976 107 D CA 1.545 55.474 54.000 -0.118 0.000 0.853 107 D CB -0.029 40.704 40.800 -0.111 0.000 0.939 107 D HN 0.649 nan 8.370 nan 0.000 0.481 108 S N -0.666 114.974 115.700 -0.100 0.000 2.474 108 S HA 0.061 4.533 4.470 0.004 0.000 0.235 108 S C 1.873 176.404 174.600 -0.114 0.000 0.997 108 S CA 1.146 59.290 58.200 -0.094 0.000 0.949 108 S CB 0.005 63.155 63.200 -0.085 0.000 0.766 108 S HN 0.353 nan 8.310 nan 0.000 0.517 109 G N 0.438 109.153 108.800 -0.141 0.000 2.194 109 G HA2 -0.238 3.725 3.960 0.004 0.000 0.236 109 G HA3 -0.238 3.725 3.960 0.004 0.000 0.236 109 G C 0.185 174.977 174.900 -0.180 0.000 0.987 109 G CA 0.135 45.124 45.100 -0.185 0.000 0.635 109 G HN 1.096 nan 8.290 nan 0.000 0.520 110 S N -0.540 115.061 115.700 -0.165 0.000 2.747 110 S HA 0.957 5.429 4.470 0.004 0.000 0.300 110 S C 0.423 174.882 174.600 -0.234 0.000 1.121 110 S CA 0.082 58.173 58.200 -0.182 0.000 0.995 110 S CB 2.443 65.537 63.200 -0.176 0.000 1.113 110 S HN 1.763 nan 8.310 nan 0.000 0.547 111 G N -0.889 107.744 108.800 -0.278 0.000 2.706 111 G HA2 0.600 4.562 3.960 0.004 0.000 0.307 111 G HA3 0.600 4.562 3.960 0.004 0.000 0.307 111 G C -2.208 172.429 174.900 -0.439 0.000 1.307 111 G CA -0.800 44.079 45.100 -0.369 0.000 0.790 111 G HN 0.596 nan 8.290 nan 0.000 0.503 112 Y N -0.029 120.278 120.300 0.013 0.000 2.429 112 Y HA 0.432 4.985 4.550 0.005 0.000 0.342 112 Y C 1.605 177.515 175.900 0.016 0.000 1.004 112 Y CA -0.532 57.575 58.100 0.012 0.000 1.075 112 Y CB 2.646 41.113 38.460 0.011 0.000 1.214 112 Y HN 0.413 nan 8.280 nan 0.000 0.455 113 S N 0.637 116.439 115.700 0.170 0.000 2.382 113 S HA -0.208 4.265 4.470 0.004 0.000 0.228 113 S C 1.574 176.225 174.600 0.086 0.000 1.027 113 S CA 1.708 59.967 58.200 0.098 0.000 0.991 113 S CB -0.244 62.998 63.200 0.069 0.000 0.823 113 S HN 0.914 nan 8.310 nan 0.000 0.469 114 D N 1.808 122.263 120.400 0.093 0.000 2.144 114 D HA -0.157 4.485 4.640 0.004 0.000 0.199 114 D C 1.041 177.387 176.300 0.077 0.000 0.984 114 D CA 1.137 55.173 54.000 0.061 0.000 0.834 114 D CB -0.653 40.167 40.800 0.033 0.000 0.955 114 D HN 0.208 nan 8.370 nan 0.000 0.465 115 D N 0.633 121.105 120.400 0.120 0.000 2.117 115 D HA -0.053 4.589 4.640 0.004 0.000 0.198 115 D C 2.380 178.721 176.300 0.068 0.000 0.982 115 D CA 0.568 54.653 54.000 0.140 0.000 0.828 115 D CB -0.289 40.629 40.800 0.198 0.000 0.967 115 D HN 0.346 nan 8.370 nan 0.000 0.464 116 I N 1.213 121.816 120.570 0.055 0.000 2.179 116 I HA -0.254 3.918 4.170 0.004 0.000 0.242 116 I C 2.482 178.592 176.117 -0.013 0.000 1.088 116 I CA 1.102 62.408 61.300 0.010 0.000 1.357 116 I CB -0.249 37.773 38.000 0.037 0.000 1.051 116 I HN -0.075 nan 8.210 nan 0.000 0.409 117 A N 0.781 123.611 122.820 0.017 0.000 1.902 117 A HA -0.182 4.141 4.320 0.004 0.000 0.217 117 A C 2.556 180.138 177.584 -0.004 0.000 1.181 117 A CA 1.932 53.979 52.037 0.016 0.000 0.623 117 A CB -0.920 18.093 19.000 0.022 0.000 0.818 117 A HN 0.433 nan 8.150 nan 0.000 0.443 118 A N -0.203 122.616 122.820 -0.001 0.000 1.908 118 A HA 0.131 4.453 4.320 0.004 0.000 0.218 118 A C 2.489 180.016 177.584 -0.095 0.000 1.181 118 A CA 2.182 54.235 52.037 0.027 0.000 0.627 118 A CB -0.964 18.120 19.000 0.139 0.000 0.818 118 A HN 1.073 nan 8.150 nan 0.000 0.445 119 A N -0.204 122.344 122.820 -0.453 0.000 1.930 119 A HA -0.024 4.299 4.320 0.004 0.000 0.217 119 A C 2.103 179.605 177.584 -0.136 0.000 1.175 119 A CA 1.388 52.871 52.037 -0.923 0.000 0.627 119 A CB -0.564 17.804 19.000 -1.054 0.000 0.815 119 A HN 0.492 nan 8.150 nan 0.000 0.443 120 I N -0.761 119.796 120.570 -0.022 0.000 2.179 120 I HA -0.290 3.882 4.170 0.004 0.000 0.242 120 I C 2.752 178.983 176.117 0.190 0.000 1.088 120 I CA 1.568 62.931 61.300 0.104 0.000 1.357 120 I CB -0.309 37.748 38.000 0.096 0.000 1.051 120 I HN 0.266 nan 8.210 nan 0.000 0.409 121 R N -0.712 119.887 120.500 0.164 0.000 2.115 121 R HA -0.177 4.165 4.340 0.004 0.000 0.230 121 R C 2.407 178.887 176.300 0.301 0.000 1.111 121 R CA 1.062 57.302 56.100 0.234 0.000 0.976 121 R CB -0.513 29.769 30.300 -0.030 0.000 0.870 121 R HN 0.497 nan 8.270 nan 0.000 0.445 122 H N 0.460 119.640 119.070 0.183 0.000 2.363 122 H HA 0.011 4.570 4.556 0.004 0.000 0.301 122 H C 1.850 177.391 175.328 0.355 0.000 1.074 122 H CA 1.484 57.679 56.048 0.245 0.000 1.354 122 H CB 0.203 30.128 29.762 0.271 0.000 1.397 122 H HN 0.238 nan 8.280 nan 0.000 0.516 123 A N 1.292 124.398 122.820 0.476 0.000 1.908 123 A HA -0.161 4.162 4.320 0.004 0.000 0.218 123 A C 2.696 180.483 177.584 0.339 0.000 1.181 123 A CA 1.945 54.290 52.037 0.513 0.000 0.627 123 A CB -1.089 18.150 19.000 0.398 0.000 0.818 123 A HN 0.568 nan 8.150 nan 0.000 0.445 124 A N -0.097 122.874 122.820 0.251 0.000 1.902 124 A HA -0.185 4.137 4.320 0.004 0.000 0.217 124 A C 1.772 179.433 177.584 0.127 0.000 1.181 124 A CA 1.899 54.036 52.037 0.167 0.000 0.623 124 A CB -0.610 18.488 19.000 0.162 0.000 0.818 124 A HN 0.465 nan 8.150 nan 0.000 0.443 125 D N -0.472 120.016 120.400 0.147 0.000 2.144 125 D HA -0.123 4.520 4.640 0.004 0.000 0.199 125 D C 2.130 178.429 176.300 -0.000 0.000 0.984 125 D CA 1.083 55.127 54.000 0.073 0.000 0.834 125 D CB -0.241 40.598 40.800 0.066 0.000 0.955 125 D HN 0.403 nan 8.370 nan 0.000 0.465 126 Q N 0.242 120.020 119.800 -0.037 0.000 2.123 126 Q HA 0.023 4.366 4.340 0.004 0.000 0.199 126 Q C 2.226 178.351 176.000 0.208 0.000 0.966 126 Q CA 0.871 56.664 55.803 -0.016 0.000 0.845 126 Q CB -0.314 28.301 28.738 -0.205 0.000 0.907 126 Q HN 0.232 nan 8.270 nan 0.000 0.439 127 A N 0.694 123.691 122.820 0.295 0.000 1.883 127 A HA -0.194 4.129 4.320 0.004 0.000 0.217 127 A C 2.353 179.980 177.584 0.073 0.000 1.186 127 A CA 2.192 54.337 52.037 0.180 0.000 0.624 127 A CB -0.915 18.127 19.000 0.071 0.000 0.822 127 A HN 0.381 nan 8.150 nan 0.000 0.444 128 T N 0.126 114.707 114.554 0.044 0.000 2.777 128 T HA 0.032 4.384 4.350 0.004 0.000 0.266 128 T C 2.228 176.939 174.700 0.018 0.000 1.040 128 T CA 1.552 63.659 62.100 0.012 0.000 1.141 128 T CB -0.450 68.418 68.868 -0.000 0.000 0.868 128 T HN 0.606 nan 8.240 nan 0.000 0.444 129 A N 1.799 124.634 122.820 0.025 0.000 1.902 129 A HA -0.106 4.216 4.320 0.004 0.000 0.217 129 A C 2.581 180.179 177.584 0.022 0.000 1.181 129 A CA 2.128 54.175 52.037 0.016 0.000 0.623 129 A CB -1.080 17.920 19.000 0.001 0.000 0.818 129 A HN 0.618 nan 8.150 nan 0.000 0.443 130 T N -4.229 110.353 114.554 0.047 0.000 3.067 130 T HA 0.365 4.718 4.350 0.004 0.000 0.257 130 T C 1.386 176.104 174.700 0.029 0.000 1.105 130 T CA 1.102 63.235 62.100 0.055 0.000 1.104 130 T CB -0.217 68.727 68.868 0.126 0.000 0.925 130 T HN 1.754 nan 8.240 nan 0.000 0.498 131 G N 1.900 110.708 108.800 0.012 0.000 2.198 131 G HA2 -0.198 3.765 3.960 0.004 0.000 0.257 131 G HA3 -0.198 3.765 3.960 0.004 0.000 0.257 131 G C 0.137 175.002 174.900 -0.057 0.000 1.042 131 G CA 0.481 45.568 45.100 -0.022 0.000 0.791 131 G HN 1.189 nan 8.290 nan 0.000 0.502 132 T N -3.033 111.486 114.554 -0.059 0.000 2.926 132 T HA 0.764 5.116 4.350 0.004 0.000 0.289 132 T C -0.306 174.234 174.700 -0.266 0.000 1.054 132 T CA -1.045 60.967 62.100 -0.147 0.000 1.015 132 T CB 2.369 71.184 68.868 -0.088 0.000 1.167 132 T HN 0.095 nan 8.240 nan 0.000 0.526 133 K N 1.754 121.876 120.400 -0.464 0.000 2.234 133 K HA 0.596 4.919 4.320 0.004 0.000 0.282 133 K C -0.465 175.759 176.600 -0.626 0.000 1.039 133 K CA -0.376 55.433 56.287 -0.798 0.000 0.928 133 K CB 1.323 32.879 32.500 -1.574 0.000 1.039 133 K HN 0.797 nan 8.250 nan 0.000 0.470 134 T N 2.910 117.204 114.554 -0.433 0.000 2.916 134 T HA 0.560 4.912 4.350 0.004 0.000 0.298 134 T C -0.007 174.684 174.700 -0.015 0.000 1.031 134 T CA -0.603 61.303 62.100 -0.323 0.000 0.993 134 T CB 1.228 69.880 68.868 -0.360 0.000 1.045 134 T HN 0.327 nan 8.240 nan 0.000 0.454 135 I N 2.979 123.512 120.570 -0.061 0.000 2.406 135 I HA 0.458 4.631 4.170 0.004 0.000 0.290 135 I C -0.370 175.712 176.117 -0.057 0.000 0.999 135 I CA -0.838 60.476 61.300 0.024 0.000 1.124 135 I CB 1.569 39.601 38.000 0.053 0.000 1.289 135 I HN 0.468 nan 8.210 nan 0.000 0.441 136 I N 4.811 125.377 120.570 -0.008 0.000 2.371 136 I HA 0.180 4.352 4.170 0.004 0.000 0.290 136 I C 0.326 176.447 176.117 0.007 0.000 1.028 136 I CA 0.138 61.436 61.300 -0.004 0.000 1.345 136 I CB 1.382 39.407 38.000 0.042 0.000 1.407 136 I HN 0.483 nan 8.210 nan 0.000 0.501 137 S N 7.965 123.664 115.700 -0.001 0.000 2.530 137 S HA 0.584 5.057 4.470 0.004 0.000 0.322 137 S C -0.492 174.129 174.600 0.035 0.000 1.085 137 S CA -0.705 57.503 58.200 0.013 0.000 1.096 137 S CB 0.505 63.704 63.200 -0.002 0.000 0.988 137 S HN 0.501 nan 8.310 nan 0.000 0.466 138 M N 3.966 123.596 119.600 0.049 0.000 2.027 138 M HA 0.274 4.756 4.480 0.004 0.000 0.329 138 M C -0.229 176.121 176.300 0.083 0.000 0.971 138 M CA -0.278 55.062 55.300 0.067 0.000 0.933 138 M CB 1.471 34.109 32.600 0.064 0.000 1.392 138 M HN 0.426 nan 8.290 nan 0.000 0.394 139 S N 5.052 120.821 115.700 0.114 0.000 3.965 139 S HA 0.466 4.939 4.470 0.004 0.000 0.195 139 S C -0.557 174.160 174.600 0.195 0.000 1.449 139 S CA -0.544 57.752 58.200 0.160 0.000 0.965 139 S CB -0.861 62.443 63.200 0.173 0.000 1.459 139 S HN 0.567 nan 8.310 nan 0.000 0.476 140 L N -2.002 119.289 121.223 0.113 0.000 2.775 140 L HA 1.069 5.411 4.340 0.004 0.000 0.263 140 L C -0.452 176.456 176.870 0.063 0.000 1.017 140 L CA -0.677 54.204 54.840 0.068 0.000 0.891 140 L CB 0.997 43.084 42.059 0.047 0.000 1.482 140 L HN 0.215 nan 8.230 nan 0.000 0.410 141 G N -0.564 108.266 108.800 0.050 0.000 2.328 141 G HA2 0.587 4.549 3.960 0.004 0.000 0.295 141 G HA3 0.587 4.549 3.960 0.004 0.000 0.295 141 G C -2.006 172.932 174.900 0.063 0.000 1.413 141 G CA -0.068 45.073 45.100 0.068 0.000 0.817 141 G HN 1.261 nan 8.290 nan 0.000 0.546 142 S N -1.116 114.643 115.700 0.098 0.000 2.540 142 S HA 0.627 5.100 4.470 0.004 0.000 0.275 142 S C 1.168 175.862 174.600 0.157 0.000 1.123 142 S CA 0.619 58.878 58.200 0.098 0.000 0.907 142 S CB 1.736 64.983 63.200 0.079 0.000 1.081 142 S HN 1.063 nan 8.310 nan 0.000 0.476 143 S N 1.872 117.645 115.700 0.122 0.000 2.402 143 S HA 0.074 4.547 4.470 0.004 0.000 0.233 143 S C 0.899 175.627 174.600 0.212 0.000 1.030 143 S CA 1.519 59.805 58.200 0.144 0.000 1.003 143 S CB -0.425 62.826 63.200 0.086 0.000 0.813 143 S HN 1.011 nan 8.310 nan 0.000 0.477 144 A N 0.977 123.879 122.820 0.136 0.000 2.340 144 A HA 0.640 4.963 4.320 0.004 0.000 0.331 144 A C -0.066 177.424 177.584 -0.155 0.000 1.140 144 A CA -0.691 51.358 52.037 0.019 0.000 0.801 144 A CB 0.587 19.571 19.000 -0.026 0.000 1.234 144 A HN 0.262 nan 8.150 nan 0.000 0.469 145 N N 1.348 119.669 118.700 -0.631 0.000 2.371 145 N HA 0.096 4.838 4.740 0.004 0.000 0.243 145 N C -0.624 174.716 175.510 -0.283 0.000 1.287 145 N CA 0.202 52.786 53.050 -0.776 0.000 0.911 145 N CB 0.430 38.274 38.487 -1.071 0.000 1.142 145 N HN 0.731 nan 8.380 nan 0.000 0.451 146 N N -0.258 118.341 118.700 -0.169 0.000 2.478 146 N HA 0.052 4.794 4.740 0.004 0.000 0.291 146 N C 0.002 175.487 175.510 -0.042 0.000 1.090 146 N CA -0.247 52.760 53.050 -0.071 0.000 0.911 146 N CB 1.026 39.503 38.487 -0.017 0.000 1.546 146 N HN 0.540 nan 8.380 nan 0.000 0.500 147 S N 3.522 119.200 115.700 -0.037 0.000 2.453 147 S HA -0.043 4.430 4.470 0.004 0.000 0.231 147 S C 1.912 176.512 174.600 0.001 0.000 1.005 147 S CA 0.343 58.531 58.200 -0.020 0.000 0.949 147 S CB -0.232 62.956 63.200 -0.021 0.000 0.774 147 S HN 0.593 nan 8.310 nan 0.000 0.510 148 L N 0.677 121.903 121.223 0.004 0.000 2.017 148 L HA -0.015 4.328 4.340 0.004 0.000 0.208 148 L C 2.615 179.500 176.870 0.025 0.000 1.073 148 L CA 1.417 56.264 54.840 0.011 0.000 0.745 148 L CB -0.717 41.350 42.059 0.013 0.000 0.894 148 L HN 0.290 nan 8.230 nan 0.000 0.432 149 I N -0.015 120.574 120.570 0.033 0.000 2.252 149 I HA -0.243 3.929 4.170 0.004 0.000 0.245 149 I C 2.859 179.015 176.117 0.065 0.000 1.102 149 I CA 1.472 62.803 61.300 0.052 0.000 1.385 149 I CB -0.294 37.742 38.000 0.061 0.000 1.064 149 I HN 0.342 nan 8.210 nan 0.000 0.414 150 S N 0.561 116.294 115.700 0.055 0.000 2.383 150 S HA -0.181 4.291 4.470 0.004 0.000 0.227 150 S C 2.161 176.805 174.600 0.072 0.000 1.026 150 S CA 1.282 59.523 58.200 0.068 0.000 0.981 150 S CB -0.811 62.418 63.200 0.048 0.000 0.818 150 S HN 0.547 nan 8.310 nan 0.000 0.472 151 S N 2.684 118.419 115.700 0.058 0.000 2.402 151 S HA 0.151 4.623 4.470 0.004 0.000 0.229 151 S C 2.103 176.767 174.600 0.107 0.000 1.021 151 S CA 0.742 58.985 58.200 0.071 0.000 0.974 151 S CB -0.943 62.282 63.200 0.042 0.000 0.800 151 S HN 0.791 nan 8.310 nan 0.000 0.484 152 A N 1.713 124.585 122.820 0.087 0.000 1.902 152 A HA 0.073 4.395 4.320 0.004 0.000 0.217 152 A C 2.425 180.123 177.584 0.190 0.000 1.181 152 A CA 1.611 53.720 52.037 0.120 0.000 0.623 152 A CB -1.208 17.836 19.000 0.073 0.000 0.818 152 A HN 0.436 nan 8.150 nan 0.000 0.443 153 V N 1.174 121.177 119.914 0.149 0.000 2.255 153 V HA -0.304 3.818 4.120 0.004 0.000 0.247 153 V C 2.327 178.536 176.094 0.191 0.000 1.051 153 V CA 2.286 64.681 62.300 0.159 0.000 1.018 153 V CB -1.012 30.884 31.823 0.122 0.000 0.641 153 V HN 0.570 nan 8.190 nan 0.000 0.445 154 N N -0.763 118.035 118.700 0.164 0.000 2.149 154 N HA -0.207 4.535 4.740 0.004 0.000 0.188 154 N C 1.706 177.351 175.510 0.224 0.000 1.019 154 N CA 1.801 54.952 53.050 0.169 0.000 0.857 154 N CB -0.572 37.986 38.487 0.118 0.000 0.997 154 N HN 0.676 nan 8.380 nan 0.000 0.426 155 Y N 1.554 121.915 120.300 0.102 0.000 2.097 155 Y HA -0.186 4.366 4.550 0.004 0.000 0.282 155 Y C 2.328 178.291 175.900 0.105 0.000 1.152 155 Y CA 2.005 60.161 58.100 0.093 0.000 1.136 155 Y CB -0.553 37.954 38.460 0.077 0.000 0.975 155 Y HN 0.081 nan 8.280 nan 0.000 0.498 156 A N -0.541 122.412 122.820 0.223 0.000 1.877 156 A HA -0.263 4.059 4.320 0.004 0.000 0.216 156 A C 2.179 179.796 177.584 0.054 0.000 1.186 156 A CA 1.780 53.883 52.037 0.111 0.000 0.620 156 A CB -1.686 17.422 19.000 0.181 0.000 0.822 156 A HN 0.721 nan 8.150 nan 0.000 0.443 157 Y N 1.701 122.020 120.300 0.032 0.000 2.128 157 Y HA -0.284 4.268 4.550 0.004 0.000 0.284 157 Y C 3.035 178.931 175.900 -0.007 0.000 1.154 157 Y CA 2.345 60.457 58.100 0.020 0.000 1.149 157 Y CB -0.290 38.186 38.460 0.026 0.000 0.976 157 Y HN 0.467 nan 8.280 nan 0.000 0.505 158 S N -0.447 115.322 115.700 0.116 0.000 2.419 158 S HA -0.163 4.309 4.470 0.004 0.000 0.233 158 S C 1.644 176.190 174.600 -0.090 0.000 1.016 158 S CA 1.194 59.413 58.200 0.031 0.000 0.974 158 S CB -0.317 62.898 63.200 0.025 0.000 0.786 158 S HN 0.302 nan 8.310 nan 0.000 0.492 159 K N 1.005 121.307 120.400 -0.165 0.000 2.487 159 K HA 0.264 4.587 4.320 0.004 0.000 0.192 159 K C 1.419 177.947 176.600 -0.120 0.000 1.027 159 K CA 0.623 56.809 56.287 -0.168 0.000 1.054 159 K CB -0.590 31.772 32.500 -0.230 0.000 0.824 159 K HN 0.665 nan 8.250 nan 0.000 0.510 160 G N 0.600 109.305 108.800 -0.158 0.000 2.144 160 G HA2 -0.221 3.742 3.960 0.004 0.000 0.218 160 G HA3 -0.221 3.742 3.960 0.004 0.000 0.218 160 G C 0.039 174.908 174.900 -0.052 0.000 0.988 160 G CA 0.017 45.039 45.100 -0.131 0.000 0.659 160 G HN 0.103 nan 8.290 nan 0.000 0.522 161 V N 1.091 120.955 119.914 -0.082 0.000 2.607 161 V HA 0.632 4.754 4.120 0.004 0.000 0.289 161 V C 0.789 176.868 176.094 -0.024 0.000 1.053 161 V CA -0.621 61.693 62.300 0.024 0.000 0.996 161 V CB 1.675 33.519 31.823 0.035 0.000 0.995 161 V HN 0.409 nan 8.190 nan 0.000 0.476 162 L N 5.612 126.876 121.223 0.068 0.000 2.326 162 L HA 0.549 4.892 4.340 0.004 0.000 0.278 162 L C -0.536 176.372 176.870 0.063 0.000 1.092 162 L CA 0.405 55.246 54.840 0.002 0.000 0.810 162 L CB 0.997 42.978 42.059 -0.130 0.000 1.153 162 L HN 0.491 nan 8.230 nan 0.000 0.439 163 I N 5.435 126.067 120.570 0.103 0.000 2.406 163 I HA 0.473 4.645 4.170 0.004 0.000 0.290 163 I C -0.734 175.412 176.117 0.048 0.000 0.999 163 I CA -0.328 61.023 61.300 0.086 0.000 1.124 163 I CB 1.819 39.892 38.000 0.122 0.000 1.289 163 I HN 0.192 nan 8.210 nan 0.000 0.441 164 V N 5.071 125.003 119.914 0.030 0.000 2.540 164 V HA 0.950 5.073 4.120 0.004 0.000 0.302 164 V C -0.175 175.934 176.094 0.025 0.000 1.035 164 V CA -0.550 61.758 62.300 0.013 0.000 0.873 164 V CB 1.566 33.391 31.823 0.004 0.000 0.992 164 V HN 0.865 nan 8.190 nan 0.000 0.428 165 A N 3.073 125.905 122.820 0.020 0.000 2.572 165 A HA 0.950 5.272 4.320 0.004 0.000 0.295 165 A C -0.270 177.332 177.584 0.030 0.000 1.072 165 A CA -0.256 51.801 52.037 0.033 0.000 0.691 165 A CB 1.614 20.636 19.000 0.037 0.000 1.291 165 A HN 1.522 nan 8.150 nan 0.000 0.404 166 A N 0.358 123.208 122.820 0.050 0.000 2.462 166 A HA 0.538 4.861 4.320 0.004 0.000 0.243 166 A C 1.370 178.977 177.584 0.039 0.000 1.076 166 A CA 0.409 52.481 52.037 0.058 0.000 0.773 166 A CB -0.003 19.049 19.000 0.087 0.000 1.010 166 A HN 2.207 nan 8.150 nan 0.000 0.493 167 A N 1.858 124.701 122.820 0.038 0.000 1.969 167 A HA 0.446 4.768 4.320 0.004 0.000 0.218 167 A C 1.503 179.109 177.584 0.036 0.000 1.169 167 A CA 1.753 53.802 52.037 0.020 0.000 0.635 167 A CB -0.883 18.130 19.000 0.021 0.000 0.810 167 A HN 2.848 nan 8.150 nan 0.000 0.445 168 G N -1.661 107.183 108.800 0.073 0.000 2.497 168 G HA2 0.004 3.966 3.960 0.004 0.000 0.686 168 G HA3 0.004 3.966 3.960 0.004 0.000 0.686 168 G C -0.710 174.271 174.900 0.136 0.000 1.288 168 G CA -0.183 44.968 45.100 0.086 0.000 0.899 168 G HN 0.302 nan 8.290 nan 0.000 0.608 169 N N -0.001 118.778 118.700 0.133 0.000 2.480 169 N HA 0.280 5.022 4.740 0.004 0.000 0.281 169 N C 0.623 176.225 175.510 0.154 0.000 1.381 169 N CA 0.195 53.363 53.050 0.198 0.000 0.903 169 N CB 1.314 39.862 38.487 0.102 0.000 1.274 169 N HN 0.344 nan 8.380 nan 0.000 0.505 170 S N -0.495 115.272 115.700 0.111 0.000 2.568 170 S HA 0.205 4.678 4.470 0.004 0.000 0.232 170 S C 1.175 175.803 174.600 0.046 0.000 0.975 170 S CA -0.609 57.629 58.200 0.063 0.000 0.949 170 S CB 0.698 63.919 63.200 0.035 0.000 0.829 170 S HN 0.446 nan 8.310 nan 0.000 0.479 171 G N 0.748 109.605 108.800 0.095 0.000 2.653 171 G HA2 0.309 4.272 3.960 0.004 0.000 0.265 171 G HA3 0.309 4.272 3.960 0.004 0.000 0.265 171 G C 0.120 175.038 174.900 0.030 0.000 1.237 171 G CA -0.451 44.703 45.100 0.091 0.000 0.946 171 G HN 0.555 nan 8.290 nan 0.000 0.522 172 Y N -1.020 119.286 120.300 0.010 0.000 2.555 172 Y HA 0.429 4.981 4.550 0.004 0.000 0.259 172 Y C 1.266 177.172 175.900 0.010 0.000 1.179 172 Y CA -0.650 57.465 58.100 0.025 0.000 1.230 172 Y CB -0.714 37.788 38.460 0.069 0.000 1.146 172 Y HN 0.388 nan 8.280 nan 0.000 0.526 173 S N 0.575 116.198 115.700 -0.128 0.000 2.562 173 S HA 0.005 4.477 4.470 0.004 0.000 0.281 173 S C 0.108 174.679 174.600 -0.049 0.000 1.333 173 S CA -0.795 57.355 58.200 -0.083 0.000 1.052 173 S CB 1.055 64.168 63.200 -0.145 0.000 0.884 173 S HN 0.619 nan 8.310 nan 0.000 0.506 174 Q N 1.414 121.171 119.800 -0.071 0.000 2.310 174 Q HA 0.277 4.620 4.340 0.004 0.000 0.315 174 Q C 1.261 177.066 176.000 -0.324 0.000 1.081 174 Q CA 1.280 56.941 55.803 -0.236 0.000 0.981 174 Q CB -0.412 28.135 28.738 -0.319 0.000 1.184 174 Q HN 1.583 nan 8.270 nan 0.000 0.389 175 G N 2.450 110.883 108.800 -0.611 0.000 2.160 175 G HA2 -0.270 3.692 3.960 0.004 0.000 0.244 175 G HA3 -0.270 3.692 3.960 0.004 0.000 0.244 175 G C 0.400 175.075 174.900 -0.375 0.000 1.022 175 G CA 0.584 45.118 45.100 -0.942 0.000 0.741 175 G HN 0.826 nan 8.290 nan 0.000 0.508 176 T N -1.907 112.504 114.554 -0.240 0.000 3.060 176 T HA 0.421 4.773 4.350 0.004 0.000 0.249 176 T C 1.467 176.136 174.700 -0.052 0.000 1.079 176 T CA 0.345 62.392 62.100 -0.088 0.000 1.013 176 T CB 0.624 69.463 68.868 -0.048 0.000 0.975 176 T HN 0.802 nan 8.240 nan 0.000 0.518 177 I N 2.498 123.013 120.570 -0.091 0.000 2.845 177 I HA 0.357 4.529 4.170 0.004 0.000 0.296 177 I C 0.840 176.924 176.117 -0.055 0.000 1.216 177 I CA 0.089 61.351 61.300 -0.063 0.000 1.438 177 I CB 0.194 38.147 38.000 -0.078 0.000 1.342 177 I HN 0.336 nan 8.210 nan 0.000 0.577 178 G N 5.879 114.648 108.800 -0.052 0.000 2.705 178 G HA2 0.448 4.411 3.960 0.004 0.000 0.299 178 G HA3 0.448 4.411 3.960 0.004 0.000 0.299 178 G C -1.775 173.027 174.900 -0.162 0.000 1.315 178 G CA -0.466 44.629 45.100 -0.010 0.000 1.045 178 G HN 0.565 nan 8.290 nan 0.000 0.517 179 Y N -0.376 119.953 120.300 0.049 0.000 2.409 179 Y HA 0.389 4.941 4.550 0.004 0.000 0.339 179 Y C -1.324 174.600 175.900 0.039 0.000 1.033 179 Y CA -2.090 56.036 58.100 0.044 0.000 1.094 179 Y CB 2.812 41.296 38.460 0.040 0.000 1.210 179 Y HN 0.295 nan 8.280 nan 0.000 0.456 180 P HA 0.023 nan 4.420 nan 0.000 0.249 180 P C 1.227 178.557 177.300 0.050 0.000 1.229 180 P CA 0.792 63.994 63.100 0.169 0.000 0.788 180 P CB 0.258 32.034 31.700 0.126 0.000 1.072 181 G N 1.779 110.570 108.800 -0.016 0.000 2.469 181 G HA2 -0.303 3.660 3.960 0.004 0.000 0.219 181 G HA3 -0.303 3.660 3.960 0.004 0.000 0.219 181 G C 1.642 176.459 174.900 -0.138 0.000 1.150 181 G CA 0.924 45.987 45.100 -0.061 0.000 0.763 181 G HN 0.359 nan 8.290 nan 0.000 0.561 182 A N -0.209 122.411 122.820 -0.333 0.000 2.209 182 A HA 0.377 4.700 4.320 0.004 0.000 0.212 182 A C 1.196 178.648 177.584 -0.220 0.000 1.158 182 A CA -0.001 51.783 52.037 -0.423 0.000 0.742 182 A CB -0.228 18.191 19.000 -0.969 0.000 0.790 182 A HN 0.349 nan 8.150 nan 0.000 0.472 183 L N -0.405 120.782 121.223 -0.060 0.000 2.456 183 L HA 0.101 4.444 4.340 0.004 0.000 0.272 183 L C -1.338 175.529 176.870 -0.004 0.000 1.189 183 L CA -1.507 53.374 54.840 0.068 0.000 0.846 183 L CB 0.482 42.607 42.059 0.109 0.000 1.111 183 L HN 0.056 nan 8.230 nan 0.000 0.475 184 P HA -0.134 nan 4.420 nan 0.000 0.216 184 P C 0.582 177.812 177.300 -0.116 0.000 1.150 184 P CA 1.235 64.304 63.100 -0.052 0.000 0.843 184 P CB 0.162 31.834 31.700 -0.046 0.000 0.787 185 N N -1.217 117.403 118.700 -0.134 0.000 2.322 185 N HA 0.167 4.909 4.740 0.004 0.000 0.194 185 N C 0.202 175.652 175.510 -0.100 0.000 1.126 185 N CA 0.127 53.024 53.050 -0.254 0.000 0.845 185 N CB 0.071 38.378 38.487 -0.300 0.000 0.976 185 N HN 0.061 nan 8.380 nan 0.000 0.475 186 A N 0.286 123.080 122.820 -0.043 0.000 2.350 186 A HA 0.621 4.944 4.320 0.004 0.000 0.324 186 A C -0.137 177.424 177.584 -0.037 0.000 1.118 186 A CA -0.604 51.431 52.037 -0.005 0.000 0.783 186 A CB 0.923 19.932 19.000 0.015 0.000 1.236 186 A HN 0.135 nan 8.150 nan 0.000 0.457 187 I N 2.464 123.014 120.570 -0.032 0.000 2.347 187 I HA 0.310 4.482 4.170 0.004 0.000 0.294 187 I C 0.883 176.967 176.117 -0.055 0.000 1.090 187 I CA 0.169 61.429 61.300 -0.067 0.000 1.314 187 I CB 0.990 38.949 38.000 -0.068 0.000 1.423 187 I HN 0.678 nan 8.210 nan 0.000 0.503 188 A N 7.067 129.844 122.820 -0.071 0.000 2.366 188 A HA 0.574 4.897 4.320 0.004 0.000 0.272 188 A C -0.230 177.327 177.584 -0.045 0.000 1.135 188 A CA -0.325 51.682 52.037 -0.051 0.000 0.804 188 A CB 0.481 19.445 19.000 -0.060 0.000 1.064 188 A HN 0.486 nan 8.150 nan 0.000 0.499 189 V N 2.556 122.460 119.914 -0.016 0.000 2.384 189 V HA 0.592 4.715 4.120 0.004 0.000 0.287 189 V C 0.666 176.763 176.094 0.006 0.000 1.020 189 V CA -0.304 61.991 62.300 -0.007 0.000 0.850 189 V CB 1.116 32.947 31.823 0.012 0.000 0.987 189 V HN 1.139 nan 8.190 nan 0.000 0.436 190 A N 3.947 126.760 122.820 -0.011 0.000 2.293 190 A HA 0.879 5.202 4.320 0.004 0.000 0.302 190 A C 0.333 177.897 177.584 -0.033 0.000 1.119 190 A CA -0.187 51.841 52.037 -0.015 0.000 0.823 190 A CB 0.950 19.931 19.000 -0.032 0.000 1.097 190 A HN 1.281 nan 8.150 nan 0.000 0.491 191 A N 1.622 124.426 122.820 -0.027 0.000 2.274 191 A HA 0.613 4.935 4.320 0.004 0.000 0.309 191 A C -0.285 177.232 177.584 -0.110 0.000 1.226 191 A CA -0.374 51.644 52.037 -0.032 0.000 0.853 191 A CB -0.032 19.037 19.000 0.115 0.000 1.146 191 A HN 0.770 nan 8.150 nan 0.000 0.518 192 L N 2.515 123.665 121.223 -0.120 0.000 2.325 192 L HA 0.421 4.764 4.340 0.004 0.000 0.279 192 L C 0.753 177.685 176.870 0.102 0.000 1.054 192 L CA -0.537 54.251 54.840 -0.086 0.000 0.804 192 L CB 1.381 43.289 42.059 -0.250 0.000 1.200 192 L HN 0.928 nan 8.230 nan 0.000 0.436 193 E N 1.160 121.403 120.200 0.072 0.000 2.239 193 E HA 0.175 4.528 4.350 0.004 0.000 0.261 193 E C -0.611 175.958 176.600 -0.052 0.000 1.016 193 E CA -0.879 55.568 56.400 0.077 0.000 0.882 193 E CB 1.143 30.842 29.700 -0.001 0.000 1.190 193 E HN 0.367 nan 8.360 nan 0.000 0.415 194 N N 1.140 119.583 118.700 -0.428 0.000 3.331 194 N HA 0.164 4.906 4.740 0.004 0.000 0.303 194 N C -1.765 173.545 175.510 -0.333 0.000 1.326 194 N CA -0.181 52.442 53.050 -0.713 0.000 1.207 194 N CB -0.056 37.532 38.487 -1.497 0.000 1.477 194 N HN 0.344 nan 8.380 nan 0.000 0.541 195 V N 1.054 120.860 119.914 -0.178 0.000 2.841 195 V HA 0.382 4.504 4.120 0.004 0.000 0.310 195 V C -0.564 175.431 176.094 -0.164 0.000 1.090 195 V CA -1.025 61.177 62.300 -0.163 0.000 0.930 195 V CB 2.280 34.023 31.823 -0.134 0.000 1.014 195 V HN 0.185 nan 8.190 nan 0.000 0.425 196 Q N 3.162 122.850 119.800 -0.187 0.000 2.230 196 Q HA 0.594 4.936 4.340 0.004 0.000 0.253 196 Q C -0.770 175.141 176.000 -0.147 0.000 0.919 196 Q CA -0.253 55.433 55.803 -0.195 0.000 0.908 196 Q CB 2.445 31.056 28.738 -0.211 0.000 1.245 196 Q HN 0.791 nan 8.270 nan 0.000 0.437 197 Q N 1.767 121.487 119.800 -0.134 0.000 2.340 197 Q HA 0.224 4.567 4.340 0.004 0.000 0.276 197 Q C -0.809 175.130 176.000 -0.103 0.000 1.048 197 Q CA -0.368 55.361 55.803 -0.124 0.000 0.832 197 Q CB 1.145 29.791 28.738 -0.152 0.000 1.373 197 Q HN 0.628 nan 8.270 nan 0.000 0.409 198 N N 1.709 120.355 118.700 -0.090 0.000 2.708 198 N HA -0.241 4.502 4.740 0.004 0.000 0.249 198 N C 0.469 175.944 175.510 -0.057 0.000 1.097 198 N CA 1.694 54.703 53.050 -0.070 0.000 0.710 198 N CB -1.328 37.117 38.487 -0.070 0.000 1.032 198 N HN 1.078 nan 8.380 nan 0.000 0.551 199 G N -2.033 106.727 108.800 -0.068 0.000 2.159 199 G HA2 -0.321 3.641 3.960 0.004 0.000 0.256 199 G HA3 -0.321 3.641 3.960 0.004 0.000 0.256 199 G C 0.234 175.098 174.900 -0.060 0.000 0.977 199 G CA 1.630 46.694 45.100 -0.061 0.000 0.652 199 G HN 1.271 nan 8.290 nan 0.000 0.531 200 T N -2.936 111.580 114.554 -0.063 0.000 2.838 200 T HA 0.657 5.010 4.350 0.004 0.000 0.292 200 T C 0.165 174.821 174.700 -0.073 0.000 1.113 200 T CA -0.940 61.145 62.100 -0.024 0.000 1.008 200 T CB 1.710 70.613 68.868 0.059 0.000 1.259 200 T HN 0.420 nan 8.240 nan 0.000 0.520 201 Y N 0.777 121.094 120.300 0.028 0.000 2.652 201 Y HA 0.289 4.842 4.550 0.004 0.000 0.344 201 Y C 1.439 177.295 175.900 -0.074 0.000 1.254 201 Y CA 0.021 58.109 58.100 -0.020 0.000 1.480 201 Y CB 0.470 38.917 38.460 -0.021 0.000 1.345 201 Y HN 0.556 nan 8.280 nan 0.000 0.617 202 R N 1.648 122.179 120.500 0.052 0.000 2.346 202 R HA 0.492 4.835 4.340 0.004 0.000 0.311 202 R C -1.413 174.842 176.300 -0.074 0.000 0.983 202 R CA -0.695 55.371 56.100 -0.056 0.000 0.880 202 R CB 0.764 30.997 30.300 -0.113 0.000 1.100 202 R HN 0.538 nan 8.270 nan 0.000 0.453 203 V N 4.006 123.850 119.914 -0.116 0.000 2.655 203 V HA 0.112 4.235 4.120 0.004 0.000 0.300 203 V C 0.766 176.746 176.094 -0.190 0.000 1.044 203 V CA -0.145 62.069 62.300 -0.143 0.000 1.095 203 V CB 0.917 32.662 31.823 -0.132 0.000 0.952 203 V HN 0.944 nan 8.190 nan 0.000 0.485 204 A N 3.477 126.135 122.820 -0.269 0.000 2.445 204 A HA 0.168 4.490 4.320 0.004 0.000 0.242 204 A C 1.129 178.493 177.584 -0.366 0.000 1.075 204 A CA -0.314 51.479 52.037 -0.408 0.000 0.777 204 A CB -0.035 18.454 19.000 -0.852 0.000 1.013 204 A HN 0.908 nan 8.150 nan 0.000 0.493 205 D N 0.343 120.642 120.400 -0.168 0.000 2.149 205 D HA -0.202 4.441 4.640 0.004 0.000 0.198 205 D C 1.507 177.896 176.300 0.148 0.000 0.990 205 D CA 2.504 56.565 54.000 0.102 0.000 0.839 205 D CB -0.374 40.591 40.800 0.274 0.000 0.948 205 D HN 0.861 nan 8.370 nan 0.000 0.460 206 Y N 0.030 120.431 120.300 0.169 0.000 2.439 206 Y HA 0.163 4.715 4.550 0.004 0.000 0.292 206 Y C 1.164 177.128 175.900 0.107 0.000 1.130 206 Y CA -0.114 58.062 58.100 0.127 0.000 1.254 206 Y CB -0.818 37.697 38.460 0.091 0.000 1.000 206 Y HN -0.273 nan 8.280 nan 0.000 0.554 207 S N 1.432 117.048 115.700 -0.140 0.000 2.537 207 S HA 0.140 4.613 4.470 0.004 0.000 0.286 207 S C 0.281 174.927 174.600 0.077 0.000 1.299 207 S CA -0.473 57.737 58.200 0.015 0.000 1.067 207 S CB 0.031 63.151 63.200 -0.133 0.000 0.864 207 S HN 0.463 nan 8.310 nan 0.000 0.494 208 S N 3.747 119.503 115.700 0.093 0.000 2.562 208 S HA 0.293 4.766 4.470 0.004 0.000 0.281 208 S C 0.149 174.771 174.600 0.037 0.000 1.333 208 S CA -0.370 57.865 58.200 0.058 0.000 1.052 208 S CB 0.341 63.563 63.200 0.038 0.000 0.884 208 S HN 0.615 nan 8.310 nan 0.000 0.506 209 R N 1.124 121.641 120.500 0.029 0.000 2.540 209 R HA 0.618 4.961 4.340 0.004 0.000 0.287 209 R C 0.997 177.256 176.300 -0.068 0.000 0.980 209 R CA -0.132 56.008 56.100 0.066 0.000 0.966 209 R CB 0.713 31.125 30.300 0.185 0.000 1.106 209 R HN 0.726 nan 8.270 nan 0.000 0.480 210 G N 0.719 109.523 108.800 0.007 0.000 2.514 210 G HA2 0.153 4.115 3.960 0.004 0.000 0.245 210 G HA3 0.153 4.115 3.960 0.004 0.000 0.245 210 G C -0.978 173.701 174.900 -0.368 0.000 1.488 210 G CA 0.002 45.039 45.100 -0.106 0.000 1.063 210 G HN 0.445 nan 8.290 nan 0.000 0.557 211 Y N -1.350 118.933 120.300 -0.028 0.000 2.429 211 Y HA 0.413 4.965 4.550 0.005 0.000 0.342 211 Y C 1.360 177.166 175.900 -0.155 0.000 1.004 211 Y CA -0.705 57.306 58.100 -0.148 0.000 1.075 211 Y CB 2.159 40.576 38.460 -0.071 0.000 1.214 211 Y HN 0.229 nan 8.280 nan 0.000 0.455 212 I N 0.313 120.783 120.570 -0.167 0.000 2.226 212 I HA -0.323 3.850 4.170 0.004 0.000 0.245 212 I C 2.386 178.536 176.117 0.056 0.000 1.100 212 I CA 1.667 62.929 61.300 -0.064 0.000 1.374 212 I CB -0.211 37.718 38.000 -0.117 0.000 1.057 212 I HN 0.701 nan 8.210 nan 0.000 0.413 213 S N 0.231 115.962 115.700 0.052 0.000 2.374 213 S HA -0.222 4.251 4.470 0.004 0.000 0.227 213 S C 1.913 176.539 174.600 0.045 0.000 1.037 213 S CA 2.385 60.608 58.200 0.038 0.000 1.024 213 S CB -0.352 62.856 63.200 0.013 0.000 0.861 213 S HN 0.642 nan 8.310 nan 0.000 0.456 214 T N -1.228 113.366 114.554 0.067 0.000 3.069 214 T HA 0.656 5.008 4.350 0.004 0.000 0.252 214 T C 0.289 175.038 174.700 0.082 0.000 1.053 214 T CA 0.251 62.388 62.100 0.062 0.000 0.964 214 T CB 0.260 69.160 68.868 0.053 0.000 1.005 214 T HN 0.398 nan 8.240 nan 0.000 0.532 215 A N 0.230 123.114 122.820 0.106 0.000 2.354 215 A HA 0.707 5.030 4.320 0.004 0.000 0.269 215 A C 1.427 179.023 177.584 0.019 0.000 1.109 215 A CA 0.095 52.189 52.037 0.095 0.000 0.800 215 A CB -0.160 18.953 19.000 0.189 0.000 1.045 215 A HN 1.153 nan 8.150 nan 0.000 0.489 216 G N 1.370 110.117 108.800 -0.088 0.000 2.336 216 G HA2 -0.189 3.774 3.960 0.004 0.000 0.194 216 G HA3 -0.189 3.774 3.960 0.004 0.000 0.194 216 G C 0.360 175.144 174.900 -0.193 0.000 0.999 216 G CA 0.740 45.747 45.100 -0.155 0.000 0.669 216 G HN 0.953 nan 8.290 nan 0.000 0.482 217 D N -0.060 120.260 120.400 -0.133 0.000 2.339 217 D HA 0.163 4.806 4.640 0.004 0.000 0.217 217 D C 0.974 177.246 176.300 -0.046 0.000 1.050 217 D CA -0.099 53.872 54.000 -0.048 0.000 0.856 217 D CB -0.513 40.290 40.800 0.005 0.000 0.922 217 D HN 0.663 nan 8.370 nan 0.000 0.518 218 Y N -0.782 119.318 120.300 -0.333 0.000 3.589 218 Y HA -0.222 4.330 4.550 0.004 0.000 0.218 218 Y C -0.597 175.137 175.900 -0.277 0.000 1.234 218 Y CA 0.183 57.778 58.100 -0.842 0.000 1.576 218 Y CB -1.837 36.159 38.460 -0.773 0.000 1.487 218 Y HN -0.030 nan 8.280 nan 0.000 0.616 219 V N 1.548 121.561 119.914 0.166 0.000 2.623 219 V HA 0.384 4.506 4.120 0.004 0.000 0.304 219 V C 0.082 176.341 176.094 0.276 0.000 1.054 219 V CA -1.197 61.255 62.300 0.254 0.000 0.882 219 V CB 2.145 34.042 31.823 0.124 0.000 1.002 219 V HN 0.025 nan 8.190 nan 0.000 0.424 220 I N 4.283 124.998 120.570 0.242 0.000 2.337 220 I HA 0.374 4.547 4.170 0.004 0.000 0.291 220 I C 0.273 176.426 176.117 0.061 0.000 1.046 220 I CA 0.042 61.414 61.300 0.121 0.000 1.324 220 I CB 1.138 39.144 38.000 0.010 0.000 1.409 220 I HN 0.729 nan 8.210 nan 0.000 0.494 221 Q N 3.552 123.386 119.800 0.057 0.000 2.252 221 Q HA 0.344 4.687 4.340 0.004 0.000 0.256 221 Q C -0.116 175.895 176.000 0.017 0.000 1.020 221 Q CA -0.770 55.050 55.803 0.028 0.000 0.913 221 Q CB 1.003 29.757 28.738 0.026 0.000 1.286 221 Q HN 0.477 nan 8.270 nan 0.000 0.480 222 E N -0.233 119.972 120.200 0.008 0.000 2.529 222 E HA 0.150 4.502 4.350 0.004 0.000 0.259 222 E C 0.223 176.828 176.600 0.008 0.000 0.966 222 E CA 1.101 57.509 56.400 0.012 0.000 0.937 222 E CB -0.159 29.563 29.700 0.037 0.000 0.923 222 E HN 0.720 nan 8.360 nan 0.000 0.468 223 G N 3.841 112.648 108.800 0.013 0.000 2.175 223 G HA2 -0.210 3.753 3.960 0.004 0.000 0.244 223 G HA3 -0.210 3.753 3.960 0.004 0.000 0.244 223 G C -0.409 174.602 174.900 0.185 0.000 0.982 223 G CA 0.139 45.327 45.100 0.146 0.000 0.641 223 G HN 0.635 nan 8.290 nan 0.000 0.527 224 D N 1.015 121.470 120.400 0.091 0.000 2.210 224 D HA 0.503 5.146 4.640 0.004 0.000 0.249 224 D C 1.156 177.470 176.300 0.025 0.000 1.078 224 D CA -0.441 53.613 54.000 0.090 0.000 0.875 224 D CB 0.987 41.841 40.800 0.090 0.000 1.175 224 D HN 0.114 nan 8.370 nan 0.000 0.440 225 I N 1.662 122.255 120.570 0.038 0.000 2.779 225 I HA 0.033 4.206 4.170 0.004 0.000 0.285 225 I C 1.463 177.542 176.117 -0.063 0.000 1.134 225 I CA 0.469 61.764 61.300 -0.008 0.000 1.398 225 I CB 1.081 39.092 38.000 0.019 0.000 1.404 225 I HN 0.587 nan 8.210 nan 0.000 0.587 226 E N 4.139 124.254 120.200 -0.143 0.000 2.756 226 E HA 0.346 4.698 4.350 0.004 0.000 0.192 226 E C -0.170 176.281 176.600 -0.250 0.000 1.022 226 E CA 0.101 56.289 56.400 -0.353 0.000 1.224 226 E CB 0.944 30.426 29.700 -0.363 0.000 1.252 226 E HN 0.505 nan 8.360 nan 0.000 0.494 227 I N 1.142 121.640 120.570 -0.120 0.000 2.608 227 I HA 0.320 4.492 4.170 0.004 0.000 0.295 227 I C -0.735 175.378 176.117 -0.007 0.000 1.049 227 I CA -0.838 60.442 61.300 -0.033 0.000 1.063 227 I CB 2.229 40.211 38.000 -0.031 0.000 1.248 227 I HN -0.009 nan 8.210 nan 0.000 0.424 228 S N 3.309 119.022 115.700 0.022 0.000 2.565 228 S HA 0.882 5.355 4.470 0.004 0.000 0.290 228 S C -0.322 174.205 174.600 -0.122 0.000 1.150 228 S CA -0.532 57.632 58.200 -0.060 0.000 1.058 228 S CB 1.971 65.118 63.200 -0.088 0.000 1.032 228 S HN 0.763 nan 8.310 nan 0.000 0.510 229 A N 2.605 125.273 122.820 -0.254 0.000 2.610 229 A HA 0.792 5.115 4.320 0.004 0.000 0.291 229 A C -3.266 174.011 177.584 -0.511 0.000 1.086 229 A CA -1.838 49.966 52.037 -0.388 0.000 0.677 229 A CB 0.625 19.549 19.000 -0.126 0.000 1.278 229 A HN 0.495 nan 8.150 nan 0.000 0.414 230 P HA 0.228 nan 4.420 nan 0.000 0.261 230 P C 0.706 177.760 177.300 -0.410 0.000 1.183 230 P CA 1.159 63.811 63.100 -0.747 0.000 0.761 230 P CB 0.753 31.562 31.700 -1.486 0.000 0.785 231 G N 1.504 110.296 108.800 -0.013 0.000 2.797 231 G HA2 0.043 4.005 3.960 0.004 0.000 0.209 231 G HA3 0.043 4.005 3.960 0.004 0.000 0.209 231 G C 0.055 175.151 174.900 0.326 0.000 1.080 231 G CA 0.125 45.325 45.100 0.167 0.000 0.897 231 G HN 0.447 nan 8.290 nan 0.000 0.641 232 S N 1.111 117.070 115.700 0.431 0.000 2.525 232 S HA 0.489 4.961 4.470 0.004 0.000 0.278 232 S C 0.611 175.516 174.600 0.507 0.000 1.234 232 S CA 0.029 58.492 58.200 0.439 0.000 1.058 232 S CB 1.326 64.749 63.200 0.372 0.000 0.983 232 S HN 0.564 nan 8.310 nan 0.000 0.495 233 S N 0.260 116.181 115.700 0.368 0.000 3.797 233 S HA -0.112 4.361 4.470 0.004 0.000 0.374 233 S C -0.245 174.662 174.600 0.512 0.000 0.970 233 S CA 0.030 58.459 58.200 0.381 0.000 1.177 233 S CB -1.586 61.793 63.200 0.299 0.000 0.891 233 S HN 0.578 nan 8.310 nan 0.000 0.491 234 V N 2.440 122.588 119.914 0.390 0.000 2.350 234 V HA 0.376 4.498 4.120 0.004 0.000 0.276 234 V C 0.035 176.376 176.094 0.412 0.000 1.028 234 V CA -0.628 61.884 62.300 0.353 0.000 0.860 234 V CB 0.895 32.910 31.823 0.321 0.000 0.990 234 V HN 0.530 nan 8.190 nan 0.000 0.453 235 Y N 4.587 124.998 120.300 0.186 0.000 2.359 235 Y HA 0.569 5.121 4.550 0.003 0.000 0.334 235 Y C 0.479 176.372 175.900 -0.012 0.000 1.058 235 Y CA 0.740 58.924 58.100 0.140 0.000 1.244 235 Y CB 1.195 39.706 38.460 0.086 0.000 1.187 235 Y HN 0.696 nan 8.280 nan 0.000 0.510 236 S N 2.450 117.891 115.700 -0.431 0.000 2.672 236 S HA 0.462 4.935 4.470 0.004 0.000 0.271 236 S C -1.053 173.371 174.600 -0.293 0.000 1.171 236 S CA -0.441 57.422 58.200 -0.561 0.000 0.817 236 S CB 0.548 63.111 63.200 -1.062 0.000 1.150 236 S HN 0.803 nan 8.310 nan 0.000 0.478 237 T N 0.635 115.048 114.554 -0.235 0.000 2.932 237 T HA 0.314 4.666 4.350 0.004 0.000 0.312 237 T C -0.334 174.418 174.700 0.087 0.000 1.071 237 T CA -0.214 61.710 62.100 -0.293 0.000 1.128 237 T CB 0.273 68.748 68.868 -0.655 0.000 0.984 237 T HN 0.534 nan 8.240 nan 0.000 0.549 238 W N 2.784 123.983 121.300 -0.168 0.000 2.902 238 W HA 0.326 4.990 4.660 0.006 0.000 0.346 238 W C 0.575 177.118 176.519 0.041 0.000 1.139 238 W CA -1.436 55.915 57.345 0.010 0.000 1.139 238 W CB 1.721 31.183 29.460 0.003 0.000 1.439 238 W HN 0.885 nan 8.180 nan 0.000 0.558 239 Y N 0.639 120.683 120.300 -0.427 0.000 2.373 239 Y HA -0.064 4.489 4.550 0.005 0.000 0.293 239 Y C 1.306 177.137 175.900 -0.114 0.000 1.129 239 Y CA 1.788 59.706 58.100 -0.303 0.000 1.226 239 Y CB -0.329 37.862 38.460 -0.448 0.000 1.000 239 Y HN 0.219 nan 8.280 nan 0.000 0.549 240 N N -0.073 118.198 118.700 -0.714 0.000 2.328 240 N HA 0.345 5.087 4.740 0.004 0.000 0.247 240 N C 1.004 176.369 175.510 -0.242 0.000 1.165 240 N CA 0.037 52.780 53.050 -0.511 0.000 0.873 240 N CB 0.620 38.690 38.487 -0.696 0.000 1.125 240 N HN 0.596 nan 8.380 nan 0.000 0.513 241 G N -2.090 106.606 108.800 -0.173 0.000 2.259 241 G HA2 -0.178 3.785 3.960 0.004 0.000 0.217 241 G HA3 -0.178 3.785 3.960 0.004 0.000 0.217 241 G C 0.480 175.225 174.900 -0.258 0.000 1.001 241 G CA -0.121 44.829 45.100 -0.251 0.000 0.627 241 G HN 0.750 nan 8.290 nan 0.000 0.501 242 G N -0.666 108.077 108.800 -0.095 0.000 2.975 242 G HA2 0.618 4.580 3.960 0.004 0.000 0.159 242 G HA3 0.618 4.580 3.960 0.004 0.000 0.159 242 G C -0.243 174.412 174.900 -0.409 0.000 1.525 242 G CA -0.276 44.742 45.100 -0.135 0.000 1.075 242 G HN 0.466 nan 8.290 nan 0.000 0.574 243 Y N -1.733 118.622 120.300 0.092 0.000 2.638 243 Y HA 0.626 5.178 4.550 0.003 0.000 0.339 243 Y C -0.053 175.746 175.900 -0.168 0.000 1.084 243 Y CA -0.968 57.064 58.100 -0.113 0.000 1.068 243 Y CB 2.469 40.621 38.460 -0.512 0.000 1.294 243 Y HN 0.524 nan 8.280 nan 0.000 0.480 244 N N -1.101 117.548 118.700 -0.086 0.000 2.710 244 N HA 0.441 5.183 4.740 0.004 0.000 0.257 244 N C -1.964 173.576 175.510 0.050 0.000 1.327 244 N CA -0.553 52.376 53.050 -0.202 0.000 0.861 244 N CB 2.229 40.182 38.487 -0.889 0.000 1.532 244 N HN 0.567 nan 8.380 nan 0.000 0.499 245 T N 2.248 116.844 114.554 0.069 0.000 2.791 245 T HA 0.705 5.058 4.350 0.004 0.000 0.288 245 T C -0.110 174.604 174.700 0.024 0.000 0.999 245 T CA -0.428 61.791 62.100 0.199 0.000 0.952 245 T CB -0.178 68.835 68.868 0.243 0.000 0.938 245 T HN 0.465 nan 8.240 nan 0.000 0.444 246 I N -0.786 119.782 120.570 -0.003 0.000 3.174 246 I HA 0.880 5.053 4.170 0.004 0.000 0.313 246 I C -0.736 175.391 176.117 0.017 0.000 1.155 246 I CA -1.063 60.183 61.300 -0.091 0.000 0.977 246 I CB 2.471 40.315 38.000 -0.262 0.000 1.248 246 I HN 0.329 nan 8.210 nan 0.000 0.453 247 S N 0.466 116.154 115.700 -0.018 0.000 2.542 247 S HA 0.990 5.462 4.470 0.004 0.000 0.293 247 S C -0.250 174.268 174.600 -0.136 0.000 1.089 247 S CA -0.310 57.895 58.200 0.008 0.000 0.961 247 S CB 1.765 64.969 63.200 0.007 0.000 1.062 247 S HN 1.314 nan 8.310 nan 0.000 0.483 248 G N 0.364 109.140 108.800 -0.040 0.000 2.339 248 G HA2 0.287 4.249 3.960 0.004 0.000 0.302 248 G HA3 0.287 4.249 3.960 0.004 0.000 0.302 248 G C 0.352 175.385 174.900 0.222 0.000 1.425 248 G CA -0.004 45.045 45.100 -0.085 0.000 0.899 248 G HN 0.712 nan 8.290 nan 0.000 0.619 249 T N -1.863 112.854 114.554 0.271 0.000 3.007 249 T HA -0.013 4.339 4.350 0.004 0.000 0.270 249 T C 2.283 177.072 174.700 0.147 0.000 1.107 249 T CA 2.271 64.496 62.100 0.208 0.000 1.118 249 T CB -0.141 68.836 68.868 0.181 0.000 0.889 249 T HN 0.481 nan 8.240 nan 0.000 0.506 250 S N 1.381 117.166 115.700 0.141 0.000 2.400 250 S HA -0.007 4.465 4.470 0.004 0.000 0.232 250 S C 1.779 176.424 174.600 0.074 0.000 1.025 250 S CA 1.412 59.685 58.200 0.121 0.000 0.993 250 S CB -0.387 62.921 63.200 0.180 0.000 0.808 250 S HN 0.391 nan 8.310 nan 0.000 0.478 251 M N 0.796 120.465 119.600 0.115 0.000 2.334 251 M HA 0.264 4.747 4.480 0.004 0.000 0.266 251 M C 2.163 178.606 176.300 0.238 0.000 1.082 251 M CA 0.731 56.135 55.300 0.173 0.000 1.141 251 M CB -0.738 31.993 32.600 0.218 0.000 1.380 251 M HN 0.285 nan 8.290 nan 0.000 0.440 252 A N -0.675 122.254 122.820 0.181 0.000 1.897 252 A HA -0.104 4.218 4.320 0.004 0.000 0.215 252 A C 2.267 179.939 177.584 0.147 0.000 1.181 252 A CA 2.031 54.150 52.037 0.136 0.000 0.620 252 A CB -1.182 17.848 19.000 0.051 0.000 0.821 252 A HN 0.427 nan 8.150 nan 0.000 0.443 253 T N 0.909 115.527 114.554 0.106 0.000 2.684 253 T HA -0.099 4.253 4.350 0.004 0.000 0.267 253 T C -0.301 174.435 174.700 0.061 0.000 1.036 253 T CA 1.842 63.986 62.100 0.072 0.000 1.148 253 T CB -1.073 67.833 68.868 0.064 0.000 0.863 253 T HN 0.504 nan 8.240 nan 0.000 0.436 254 P HA -0.041 nan 4.420 nan 0.000 0.223 254 P C 0.716 177.992 177.300 -0.039 0.000 1.151 254 P CA 1.212 64.300 63.100 -0.020 0.000 0.787 254 P CB -0.140 31.518 31.700 -0.069 0.000 0.788 255 H N -0.315 118.745 119.070 -0.017 0.000 2.353 255 H HA -0.080 4.478 4.556 0.004 0.000 0.300 255 H C 2.018 177.345 175.328 -0.002 0.000 1.090 255 H CA 1.503 57.543 56.048 -0.013 0.000 1.327 255 H CB -0.886 28.855 29.762 -0.034 0.000 1.383 255 H HN -0.101 nan 8.280 nan 0.000 0.508 256 V N -0.349 119.638 119.914 0.121 0.000 2.379 256 V HA -0.209 3.914 4.120 0.004 0.000 0.245 256 V C 2.247 178.353 176.094 0.019 0.000 1.044 256 V CA 1.861 64.194 62.300 0.056 0.000 1.036 256 V CB -0.434 31.411 31.823 0.036 0.000 0.664 256 V HN 0.394 nan 8.190 nan 0.000 0.453 257 S N 0.888 116.596 115.700 0.014 0.000 2.368 257 S HA -0.142 4.331 4.470 0.004 0.000 0.225 257 S C 2.094 176.692 174.600 -0.002 0.000 1.030 257 S CA 1.460 59.659 58.200 -0.002 0.000 0.999 257 S CB -0.755 62.440 63.200 -0.008 0.000 0.844 257 S HN 0.685 nan 8.310 nan 0.000 0.459 258 G N 1.730 110.528 108.800 -0.004 0.000 2.418 258 G HA2 -0.162 3.801 3.960 0.004 0.000 0.217 258 G HA3 -0.162 3.801 3.960 0.004 0.000 0.217 258 G C 1.388 176.294 174.900 0.010 0.000 1.158 258 G CA 0.872 45.972 45.100 0.001 0.000 0.771 258 G HN 0.415 nan 8.290 nan 0.000 0.545 259 L N 1.467 122.694 121.223 0.006 0.000 2.042 259 L HA 0.107 4.449 4.340 0.004 0.000 0.210 259 L C 3.054 179.905 176.870 -0.031 0.000 1.076 259 L CA 2.161 56.984 54.840 -0.029 0.000 0.749 259 L CB -0.736 41.302 42.059 -0.034 0.000 0.893 259 L HN 0.239 nan 8.230 nan 0.000 0.432 260 A N -0.539 122.265 122.820 -0.026 0.000 1.940 260 A HA -0.134 4.189 4.320 0.004 0.000 0.219 260 A C 2.450 180.057 177.584 0.038 0.000 1.176 260 A CA 1.877 53.888 52.037 -0.043 0.000 0.631 260 A CB -1.149 17.808 19.000 -0.071 0.000 0.814 260 A HN 0.586 nan 8.150 nan 0.000 0.446 261 A N -0.568 122.291 122.820 0.065 0.000 1.930 261 A HA -0.125 4.198 4.320 0.004 0.000 0.217 261 A C 2.135 179.776 177.584 0.094 0.000 1.175 261 A CA 1.671 53.774 52.037 0.111 0.000 0.627 261 A CB -0.393 18.633 19.000 0.044 0.000 0.815 261 A HN 0.467 nan 8.150 nan 0.000 0.443 262 K N -0.388 120.040 120.400 0.046 0.000 2.001 262 K HA -0.158 4.165 4.320 0.004 0.000 0.214 262 K C 1.888 178.511 176.600 0.039 0.000 1.050 262 K CA 1.903 58.207 56.287 0.027 0.000 0.934 262 K CB -0.476 32.009 32.500 -0.026 0.000 0.718 262 K HN 0.565 nan 8.250 nan 0.000 0.443 263 I N -0.522 120.060 120.570 0.020 0.000 2.226 263 I HA -0.296 3.876 4.170 0.004 0.000 0.245 263 I C 2.361 178.542 176.117 0.105 0.000 1.100 263 I CA 0.968 62.278 61.300 0.016 0.000 1.374 263 I CB -0.320 37.653 38.000 -0.045 0.000 1.057 263 I HN 0.357 nan 8.210 nan 0.000 0.413 264 W N 1.590 122.858 121.300 -0.052 0.000 2.363 264 W HA -0.139 4.523 4.660 0.004 0.000 0.296 264 W C 2.666 179.157 176.519 -0.048 0.000 1.212 264 W CA 1.527 58.840 57.345 -0.053 0.000 1.260 264 W CB -0.562 28.857 29.460 -0.067 0.000 1.131 264 W HN 0.129 nan 8.180 nan 0.000 0.530 265 A N -0.153 122.771 122.820 0.174 0.000 1.972 265 A HA -0.201 4.122 4.320 0.004 0.000 0.219 265 A C 1.848 179.464 177.584 0.052 0.000 1.169 265 A CA 1.707 53.775 52.037 0.052 0.000 0.635 265 A CB -0.661 18.354 19.000 0.026 0.000 0.810 265 A HN 0.405 nan 8.150 nan 0.000 0.446 266 E N -0.936 119.305 120.200 0.068 0.000 2.150 266 E HA -0.117 4.236 4.350 0.004 0.000 0.193 266 E C 0.116 176.748 176.600 0.053 0.000 0.985 266 E CA 0.833 57.260 56.400 0.044 0.000 0.814 266 E CB 0.059 29.775 29.700 0.028 0.000 0.752 266 E HN 0.491 nan 8.360 nan 0.000 0.466 267 N N -0.588 118.169 118.700 0.096 0.000 2.710 267 N HA 0.108 4.850 4.740 0.004 0.000 0.244 267 N C -2.617 173.006 175.510 0.188 0.000 1.321 267 N CA -1.627 51.485 53.050 0.103 0.000 0.758 267 N CB 1.069 39.605 38.487 0.081 0.000 1.284 267 N HN -0.212 nan 8.380 nan 0.000 0.530 268 P HA 0.057 nan 4.420 nan 0.000 0.249 268 P C 0.974 178.306 177.300 0.054 0.000 1.241 268 P CA 0.446 63.560 63.100 0.023 0.000 0.781 268 P CB 0.142 31.761 31.700 -0.134 0.000 1.088 269 S N -1.176 114.582 115.700 0.097 0.000 2.489 269 S HA 0.005 4.477 4.470 0.004 0.000 0.228 269 S C 0.852 175.545 174.600 0.154 0.000 0.995 269 S CA 0.048 58.300 58.200 0.087 0.000 0.934 269 S CB -1.146 62.087 63.200 0.054 0.000 0.771 269 S HN 0.057 nan 8.310 nan 0.000 0.522 270 L N 3.614 124.988 121.223 0.250 0.000 2.490 270 L HA 0.144 4.486 4.340 0.004 0.000 0.274 270 L C 1.033 178.076 176.870 0.287 0.000 1.201 270 L CA -0.413 54.549 54.840 0.203 0.000 0.869 270 L CB 0.241 42.357 42.059 0.094 0.000 1.123 270 L HN 0.383 nan 8.230 nan 0.000 0.484 271 S N 1.615 117.389 115.700 0.124 0.000 2.589 271 S HA 0.014 4.487 4.470 0.004 0.000 0.265 271 S C 1.174 175.763 174.600 -0.019 0.000 1.342 271 S CA -0.291 57.970 58.200 0.100 0.000 1.005 271 S CB 0.673 63.891 63.200 0.029 0.000 0.909 271 S HN 0.760 nan 8.310 nan 0.000 0.555 272 N N 1.375 120.038 118.700 -0.062 0.000 2.205 272 N HA -0.155 4.588 4.740 0.004 0.000 0.186 272 N C 1.253 176.629 175.510 -0.222 0.000 1.015 272 N CA 2.069 54.929 53.050 -0.315 0.000 0.862 272 N CB -1.802 36.445 38.487 -0.400 0.000 0.986 272 N HN 0.663 nan 8.380 nan 0.000 0.429 273 T N 1.128 115.644 114.554 -0.062 0.000 2.777 273 T HA -0.107 4.246 4.350 0.004 0.000 0.266 273 T C 1.894 176.582 174.700 -0.020 0.000 1.040 273 T CA 1.365 63.502 62.100 0.061 0.000 1.141 273 T CB -0.220 68.716 68.868 0.113 0.000 0.868 273 T HN 0.373 nan 8.240 nan 0.000 0.444 274 Q N 0.165 119.932 119.800 -0.054 0.000 2.084 274 Q HA -0.027 4.316 4.340 0.004 0.000 0.202 274 Q C 2.346 178.265 176.000 -0.135 0.000 0.978 274 Q CA 0.957 56.721 55.803 -0.065 0.000 0.844 274 Q CB -0.340 28.375 28.738 -0.039 0.000 0.898 274 Q HN 0.305 nan 8.270 nan 0.000 0.426 275 L N 1.086 122.145 121.223 -0.274 0.000 2.046 275 L HA -0.193 4.149 4.340 0.004 0.000 0.208 275 L C 2.333 179.046 176.870 -0.262 0.000 1.077 275 L CA 1.822 56.424 54.840 -0.396 0.000 0.747 275 L CB -0.453 41.086 42.059 -0.867 0.000 0.896 275 L HN 0.053 nan 8.230 nan 0.000 0.432 276 R N -1.140 119.238 120.500 -0.203 0.000 2.091 276 R HA -0.179 4.163 4.340 0.004 0.000 0.238 276 R C 2.502 178.766 176.300 -0.060 0.000 1.136 276 R CA 1.600 57.633 56.100 -0.111 0.000 0.959 276 R CB -0.439 29.838 30.300 -0.037 0.000 0.856 276 R HN 0.536 nan 8.270 nan 0.000 0.437 277 S N 0.240 115.919 115.700 -0.035 0.000 2.383 277 S HA -0.098 4.374 4.470 0.004 0.000 0.227 277 S C 1.476 176.075 174.600 -0.001 0.000 1.026 277 S CA 1.439 59.646 58.200 0.011 0.000 0.981 277 S CB -0.222 62.984 63.200 0.011 0.000 0.818 277 S HN 0.439 nan 8.310 nan 0.000 0.472 278 N N 1.606 120.279 118.700 -0.045 0.000 2.142 278 N HA 0.044 4.786 4.740 0.004 0.000 0.186 278 N C 1.723 177.208 175.510 -0.041 0.000 1.023 278 N CA 1.210 54.231 53.050 -0.048 0.000 0.852 278 N CB -0.688 37.755 38.487 -0.074 0.000 0.998 278 N HN 0.384 nan 8.380 nan 0.000 0.424 279 L N 1.017 122.203 121.223 -0.062 0.000 2.012 279 L HA -0.217 4.126 4.340 0.004 0.000 0.210 279 L C 2.356 179.229 176.870 0.005 0.000 1.073 279 L CA 1.342 56.152 54.840 -0.050 0.000 0.748 279 L CB -0.466 41.543 42.059 -0.083 0.000 0.891 279 L HN 0.240 nan 8.230 nan 0.000 0.431 280 Q N -0.519 119.306 119.800 0.041 0.000 2.096 280 Q HA -0.279 4.063 4.340 0.004 0.000 0.204 280 Q C 2.188 178.331 176.000 0.238 0.000 0.982 280 Q CA 1.847 57.771 55.803 0.201 0.000 0.850 280 Q CB -0.123 28.794 28.738 0.297 0.000 0.901 280 Q HN 0.499 nan 8.270 nan 0.000 0.422 281 E N 0.709 120.971 120.200 0.102 0.000 2.072 281 E HA -0.166 4.187 4.350 0.004 0.000 0.190 281 E C 1.985 178.595 176.600 0.016 0.000 0.982 281 E CA 0.541 56.959 56.400 0.030 0.000 0.803 281 E CB 0.179 29.875 29.700 -0.006 0.000 0.755 281 E HN 0.225 nan 8.360 nan 0.000 0.453 282 R N 0.177 120.682 120.500 0.009 0.000 2.083 282 R HA -0.137 4.205 4.340 0.004 0.000 0.237 282 R C 2.454 178.764 176.300 0.017 0.000 1.137 282 R CA 1.344 57.434 56.100 -0.016 0.000 0.951 282 R CB -0.382 29.890 30.300 -0.047 0.000 0.851 282 R HN 0.154 nan 8.270 nan 0.000 0.434 283 A N 1.476 124.344 122.820 0.080 0.000 1.902 283 A HA -0.229 4.094 4.320 0.004 0.000 0.217 283 A C 2.072 179.771 177.584 0.192 0.000 1.181 283 A CA 1.650 53.778 52.037 0.152 0.000 0.623 283 A CB -0.422 18.699 19.000 0.201 0.000 0.818 283 A HN 0.272 nan 8.150 nan 0.000 0.443 284 K N 0.492 121.006 120.400 0.190 0.000 2.147 284 K HA -0.141 4.182 4.320 0.004 0.000 0.205 284 K C 2.025 178.649 176.600 0.040 0.000 1.049 284 K CA 1.681 58.040 56.287 0.120 0.000 0.936 284 K CB -0.197 32.213 32.500 -0.150 0.000 0.722 284 K HN 0.590 nan 8.250 nan 0.000 0.446 285 S N -0.469 115.238 115.700 0.012 0.000 2.515 285 S HA -0.007 4.466 4.470 0.004 0.000 0.231 285 S C 0.560 175.174 174.600 0.022 0.000 0.987 285 S CA 0.198 58.395 58.200 -0.006 0.000 0.936 285 S CB 0.251 63.434 63.200 -0.028 0.000 0.766 285 S HN 0.017 nan 8.310 nan 0.000 0.528 286 V N 2.938 122.887 119.914 0.058 0.000 2.266 286 V HA 0.316 4.439 4.120 0.004 0.000 0.266 286 V C -0.427 175.758 176.094 0.152 0.000 1.036 286 V CA -0.994 61.360 62.300 0.090 0.000 0.828 286 V CB 0.518 32.379 31.823 0.063 0.000 1.081 286 V HN 0.267 nan 8.190 nan 0.000 0.449 287 D N 3.617 124.092 120.400 0.125 0.000 2.493 287 D HA 0.062 4.705 4.640 0.004 0.000 0.240 287 D C -0.133 176.245 176.300 0.128 0.000 1.142 287 D CA 0.156 54.233 54.000 0.127 0.000 0.872 287 D CB 0.763 41.619 40.800 0.094 0.000 1.173 287 D HN 0.185 nan 8.370 nan 0.000 0.467 288 I N 4.157 124.796 120.570 0.116 0.000 2.353 288 I HA 0.135 4.308 4.170 0.004 0.000 0.293 288 I C 1.179 177.308 176.117 0.019 0.000 0.992 288 I CA -0.204 61.147 61.300 0.084 0.000 1.268 288 I CB 1.429 39.472 38.000 0.072 0.000 1.387 288 I HN 0.466 nan 8.210 nan 0.000 0.478 289 K N 3.237 123.636 120.400 -0.003 0.000 2.438 289 K HA 0.248 4.570 4.320 0.004 0.000 0.206 289 K C 0.745 177.298 176.600 -0.079 0.000 1.081 289 K CA -0.084 56.179 56.287 -0.041 0.000 1.053 289 K CB 1.279 33.761 32.500 -0.030 0.000 0.908 289 K HN 0.735 nan 8.250 nan 0.000 0.556 290 G N 0.483 109.232 108.800 -0.085 0.000 2.371 290 G HA2 0.600 4.563 3.960 0.004 0.000 0.326 290 G HA3 0.600 4.563 3.960 0.004 0.000 0.326 290 G C -0.167 174.626 174.900 -0.178 0.000 1.127 290 G CA -0.120 44.900 45.100 -0.134 0.000 0.885 290 G HN 0.206 nan 8.290 nan 0.000 0.477 291 G N -0.211 108.423 108.800 -0.277 0.000 2.587 291 G HA2 0.003 3.966 3.960 0.004 0.000 0.686 291 G HA3 0.003 3.966 3.960 0.004 0.000 0.686 291 G C -0.592 174.088 174.900 -0.367 0.000 1.236 291 G CA -1.058 43.821 45.100 -0.368 0.000 0.820 291 G HN 0.766 nan 8.290 nan 0.000 0.645 292 Y N 0.820 120.960 120.300 -0.267 0.000 2.632 292 Y HA 0.290 4.843 4.550 0.004 0.000 0.329 292 Y C 1.911 177.718 175.900 -0.155 0.000 1.174 292 Y CA 1.834 59.790 58.100 -0.241 0.000 1.469 292 Y CB 1.036 39.225 38.460 -0.452 0.000 1.242 292 Y HN 2.083 nan 8.280 nan 0.000 0.540 293 G N 1.351 110.152 108.800 0.002 0.000 2.225 293 G HA2 -0.283 3.679 3.960 0.004 0.000 0.254 293 G HA3 -0.283 3.679 3.960 0.004 0.000 0.254 293 G C 0.373 175.001 174.900 -0.452 0.000 0.988 293 G CA -0.202 44.736 45.100 -0.271 0.000 0.625 293 G HN 1.042 nan 8.290 nan 0.000 0.527 294 A N 0.079 122.737 122.820 -0.270 0.000 2.445 294 A HA 0.915 5.238 4.320 0.004 0.000 0.242 294 A C 0.662 178.147 177.584 -0.165 0.000 1.075 294 A CA 1.350 53.252 52.037 -0.225 0.000 0.777 294 A CB 0.720 19.622 19.000 -0.163 0.000 1.013 294 A HN 2.279 nan 8.150 nan 0.000 0.493 295 A N 1.297 124.038 122.820 -0.132 0.000 2.602 295 A HA 0.643 4.966 4.320 0.004 0.000 0.290 295 A C -0.413 177.141 177.584 -0.049 0.000 1.114 295 A CA -0.762 51.226 52.037 -0.082 0.000 0.683 295 A CB 0.284 19.234 19.000 -0.082 0.000 1.281 295 A HN 0.813 nan 8.150 nan 0.000 0.416 296 I N 1.724 122.279 120.570 -0.025 0.000 2.752 296 I HA 0.341 4.513 4.170 0.004 0.000 0.289 296 I C 1.299 177.416 176.117 0.001 0.000 1.197 296 I CA 1.981 63.281 61.300 -0.001 0.000 1.432 296 I CB -0.388 37.615 38.000 0.005 0.000 1.359 296 I HN 1.404 nan 8.210 nan 0.000 0.571 297 G N 5.275 114.097 108.800 0.036 0.000 2.632 297 G HA2 -0.243 3.719 3.960 0.004 0.000 0.224 297 G HA3 -0.243 3.719 3.960 0.004 0.000 0.224 297 G C -0.553 174.278 174.900 -0.114 0.000 1.341 297 G CA -0.283 44.845 45.100 0.047 0.000 0.880 297 G HN 0.840 nan 8.290 nan 0.000 0.566 298 D N 1.104 121.206 120.400 -0.497 0.000 2.383 298 D HA 0.484 5.126 4.640 0.004 0.000 0.252 298 D C 0.343 176.499 176.300 -0.240 0.000 1.166 298 D CA 0.699 54.341 54.000 -0.597 0.000 0.879 298 D CB 0.397 40.430 40.800 -1.280 0.000 1.164 298 D HN 0.781 nan 8.370 nan 0.000 0.462 299 D N 0.296 120.625 120.400 -0.117 0.000 2.559 299 D HA 0.174 4.816 4.640 0.004 0.000 0.250 299 D C 0.098 176.354 176.300 -0.072 0.000 1.135 299 D CA -0.839 53.092 54.000 -0.114 0.000 0.955 299 D CB 0.078 40.751 40.800 -0.211 0.000 1.442 299 D HN 0.396 nan 8.370 nan 0.000 0.471 300 Y N -1.892 118.408 120.300 0.001 0.000 2.529 300 Y HA 0.500 5.053 4.550 0.004 0.000 0.290 300 Y C 1.539 177.435 175.900 -0.008 0.000 1.177 300 Y CA 0.248 58.349 58.100 0.001 0.000 1.305 300 Y CB -0.371 38.086 38.460 -0.005 0.000 1.047 300 Y HN 0.426 nan 8.280 nan 0.000 0.522 301 A N 0.598 123.251 122.820 -0.278 0.000 1.924 301 A HA 0.057 4.380 4.320 0.004 0.000 0.211 301 A C 2.090 179.629 177.584 -0.076 0.000 1.198 301 A CA 1.001 52.953 52.037 -0.142 0.000 0.657 301 A CB -0.631 18.241 19.000 -0.212 0.000 0.852 301 A HN 0.448 nan 8.150 nan 0.000 0.454 302 S N -2.388 113.268 115.700 -0.075 0.000 2.632 302 S HA 0.469 4.941 4.470 0.004 0.000 0.237 302 S C 1.241 175.855 174.600 0.023 0.000 1.037 302 S CA 1.144 59.326 58.200 -0.030 0.000 1.009 302 S CB -0.244 62.937 63.200 -0.031 0.000 0.974 302 S HN 1.952 nan 8.310 nan 0.000 0.544 303 G N 2.134 110.957 108.800 0.039 0.000 2.547 303 G HA2 -0.303 3.660 3.960 0.004 0.000 0.271 303 G HA3 -0.303 3.660 3.960 0.004 0.000 0.271 303 G C 0.255 175.310 174.900 0.258 0.000 1.209 303 G CA 0.262 45.440 45.100 0.129 0.000 0.959 303 G HN 0.303 nan 8.290 nan 0.000 0.563 304 F N 2.347 122.309 119.950 0.020 0.000 2.234 304 F HA 0.374 4.904 4.527 0.004 0.000 0.299 304 F C 2.143 178.047 175.800 0.174 0.000 1.087 304 F CA 2.153 60.230 58.000 0.129 0.000 1.340 304 F CB -0.846 38.293 39.000 0.233 0.000 1.031 304 F HN 1.625 nan 8.300 nan 0.000 0.500 305 G N -1.210 107.772 108.800 0.304 0.000 2.302 305 G HA2 0.039 4.002 3.960 0.004 0.000 0.264 305 G HA3 0.039 4.002 3.960 0.004 0.000 0.264 305 G C -1.560 173.493 174.900 0.255 0.000 1.335 305 G CA -0.868 44.377 45.100 0.242 0.000 0.982 305 G HN 0.071 nan 8.290 nan 0.000 0.473 306 F N 2.122 122.107 119.950 0.059 0.000 2.308 306 F HA 0.646 5.175 4.527 0.004 0.000 0.370 306 F C 0.639 176.440 175.800 0.002 0.000 1.100 306 F CA -0.509 57.497 58.000 0.009 0.000 1.108 306 F CB 0.632 39.632 39.000 -0.001 0.000 1.293 306 F HN 0.844 nan 8.300 nan 0.000 0.478 307 A N 7.404 130.316 122.820 0.153 0.000 2.425 307 A HA 0.660 4.983 4.320 0.004 0.000 0.249 307 A C -0.412 177.017 177.584 -0.259 0.000 1.084 307 A CA -0.215 51.791 52.037 -0.051 0.000 0.781 307 A CB 0.594 19.594 19.000 -0.001 0.000 1.019 307 A HN 0.975 nan 8.150 nan 0.000 0.490 308 R N 1.055 121.369 120.500 -0.310 0.000 2.795 308 R HA 0.402 4.745 4.340 0.004 0.000 0.268 308 R C 0.293 176.434 176.300 -0.266 0.000 1.041 308 R CA -0.936 54.934 56.100 -0.383 0.000 0.927 308 R CB 1.294 31.284 30.300 -0.517 0.000 1.235 308 R HN 0.359 nan 8.270 nan 0.000 0.463 309 V N 0.288 120.024 119.914 -0.296 0.000 2.488 309 V HA -0.145 3.978 4.120 0.004 0.000 0.246 309 V C 0.681 176.665 176.094 -0.183 0.000 1.046 309 V CA 1.600 63.725 62.300 -0.291 0.000 1.053 309 V CB -0.547 30.984 31.823 -0.487 0.000 0.679 309 V HN 0.728 nan 8.190 nan 0.000 0.458 310 Q N 0.000 119.710 119.800 -0.150 0.000 2.315 310 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 310 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 310 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 310 Q HN 0.000 nan 8.270 nan 0.000 0.481