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 3a06_1_B DATA FIRST_RESID 2 DATA SEQUENCE EERTLVILGA TGSIGTQTLD VLKKVKGIRL IGISFHSNLE LAFKIVKEFN DATA SEQUENCE VKNVAITGDV EFEDSSINVW KGSHSIEEML EALKPDITMV AVSGFSGLRA DATA SEQUENCE VLASLEHSKR VCLANKESLV CGGFLVKKKL KEKGTELIPV DSEHSAIFQV DATA SEQUENCE MEPEVEKVVL TASGGALRDW KISKIDRARP EDVLKHPVWN MGARITVDSA DATA SEQUENCE TMVNKAFEVL EAMELFELPF EKIEVKIHRE GLVHGAVVLP DGNVKMVVSP DATA SEQUENCE PDMRIPISYA LFYPRRVALE PFFLRTISLS FEDPDPEKYP AFFLLKEIKD DATA SEQUENCE SYALRTAFNA ADEVAVEAFL KGRIRFGGIH RVIEKTLEEF QGYPQPRTLD DATA SEQUENCE DVERIHFEAI KKAERVTEWL SST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.612 176.600 0.020 0.000 1.382 2 E CA 0.000 56.410 56.400 0.016 0.000 0.976 2 E CB 0.000 29.712 29.700 0.020 0.000 0.812 3 E N 1.484 121.697 120.200 0.022 0.000 2.413 3 E HA 0.189 4.538 4.350 -0.002 0.000 0.263 3 E C -0.544 176.058 176.600 0.003 0.000 1.015 3 E CA 0.167 56.581 56.400 0.023 0.000 0.916 3 E CB 0.498 30.215 29.700 0.028 0.000 0.947 3 E HN 0.034 nan 8.360 nan 0.000 0.440 4 R N 1.833 122.324 120.500 -0.014 0.000 2.589 4 R HA 0.350 4.688 4.340 -0.002 0.000 0.293 4 R C -0.550 175.725 176.300 -0.043 0.000 0.963 4 R CA -0.617 55.458 56.100 -0.041 0.000 0.905 4 R CB 1.402 31.653 30.300 -0.083 0.000 1.144 4 R HN 0.735 nan 8.270 nan 0.000 0.459 5 T N -0.533 113.998 114.554 -0.039 0.000 2.909 5 T HA 0.582 4.931 4.350 -0.002 0.000 0.286 5 T C -0.029 174.636 174.700 -0.058 0.000 1.002 5 T CA -0.778 61.301 62.100 -0.035 0.000 1.074 5 T CB 1.161 70.016 68.868 -0.022 0.000 0.984 5 T HN 0.310 nan 8.240 nan 0.000 0.495 6 L N 2.479 123.667 121.223 -0.058 0.000 2.401 6 L HA 0.773 5.112 4.340 -0.002 0.000 0.266 6 L C -1.252 175.575 176.870 -0.071 0.000 0.991 6 L CA -0.838 53.955 54.840 -0.079 0.000 0.818 6 L CB 2.244 44.245 42.059 -0.097 0.000 1.321 6 L HN 0.667 nan 8.230 nan 0.000 0.413 7 V N 5.847 125.713 119.914 -0.080 0.000 2.459 7 V HA 0.509 4.628 4.120 -0.002 0.000 0.295 7 V C -0.164 175.878 176.094 -0.087 0.000 1.029 7 V CA -0.387 61.864 62.300 -0.081 0.000 0.874 7 V CB 1.774 33.543 31.823 -0.089 0.000 0.985 7 V HN 0.608 nan 8.190 nan 0.000 0.438 8 I N 5.836 126.354 120.570 -0.087 0.000 2.354 8 I HA 0.376 4.545 4.170 -0.002 0.000 0.286 8 I C -0.439 175.640 176.117 -0.063 0.000 1.007 8 I CA -0.304 60.945 61.300 -0.085 0.000 1.167 8 I CB 1.237 39.175 38.000 -0.104 0.000 1.320 8 I HN 0.337 nan 8.210 nan 0.000 0.458 9 L N 6.327 127.512 121.223 -0.063 0.000 2.290 9 L HA 0.464 4.803 4.340 -0.002 0.000 0.284 9 L C 1.027 177.876 176.870 -0.034 0.000 1.078 9 L CA -0.246 54.564 54.840 -0.050 0.000 0.815 9 L CB 0.882 42.899 42.059 -0.069 0.000 1.162 9 L HN 0.950 nan 8.230 nan 0.000 0.435 10 G N 2.483 111.283 108.800 -0.001 0.000 2.303 10 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.260 10 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.260 10 G C 0.739 175.649 174.900 0.017 0.000 1.106 10 G CA 0.091 45.202 45.100 0.019 0.000 0.900 10 G HN 0.881 nan 8.290 nan 0.000 0.495 11 A N -0.412 122.422 122.820 0.022 0.000 2.066 11 A HA 0.264 4.583 4.320 -0.002 0.000 0.218 11 A C 2.425 180.001 177.584 -0.013 0.000 1.157 11 A CA 2.415 54.439 52.037 -0.023 0.000 0.670 11 A CB -0.361 18.606 19.000 -0.054 0.000 0.804 11 A HN 1.557 nan 8.150 nan 0.000 0.453 12 T N -3.124 111.450 114.554 0.033 0.000 3.107 12 T HA 0.375 4.723 4.350 -0.002 0.000 0.249 12 T C 1.020 175.746 174.700 0.043 0.000 1.096 12 T CA 0.370 62.490 62.100 0.033 0.000 1.012 12 T CB -0.005 68.898 68.868 0.060 0.000 0.977 12 T HN 0.349 nan 8.240 nan 0.000 0.527 13 G N 0.543 109.365 108.800 0.037 0.000 2.525 13 G HA2 0.387 4.346 3.960 -0.002 0.000 0.287 13 G HA3 0.387 4.346 3.960 -0.002 0.000 0.287 13 G C 0.979 175.894 174.900 0.025 0.000 1.350 13 G CA -0.028 45.092 45.100 0.033 0.000 1.039 13 G HN 0.143 nan 8.290 nan 0.000 0.513 14 S N -1.253 114.463 115.700 0.027 0.000 2.348 14 S HA -0.144 4.325 4.470 -0.002 0.000 0.221 14 S C 2.401 177.015 174.600 0.023 0.000 1.033 14 S CA 1.069 59.287 58.200 0.030 0.000 1.010 14 S CB -0.345 62.876 63.200 0.035 0.000 0.891 14 S HN 0.356 nan 8.310 nan 0.000 0.442 15 I N 1.806 122.382 120.570 0.010 0.000 2.179 15 I HA -0.081 4.088 4.170 -0.002 0.000 0.242 15 I C 2.743 178.857 176.117 -0.005 0.000 1.088 15 I CA 1.529 62.830 61.300 0.002 0.000 1.357 15 I CB -2.166 35.825 38.000 -0.015 0.000 1.051 15 I HN 0.451 nan 8.210 nan 0.000 0.409 16 G N 0.878 109.670 108.800 -0.014 0.000 2.446 16 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.217 16 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.217 16 G C 1.696 176.574 174.900 -0.036 0.000 1.168 16 G CA 1.908 46.988 45.100 -0.032 0.000 0.771 16 G HN 0.487 nan 8.290 nan 0.000 0.551 17 T N -1.656 112.892 114.554 -0.009 0.000 2.951 17 T HA -0.027 4.322 4.350 -0.002 0.000 0.268 17 T C 2.228 176.943 174.700 0.025 0.000 1.073 17 T CA 1.486 63.588 62.100 0.004 0.000 1.134 17 T CB -0.251 68.632 68.868 0.024 0.000 0.884 17 T HN 0.406 nan 8.240 nan 0.000 0.479 18 Q N 0.586 120.404 119.800 0.030 0.000 2.167 18 Q HA -0.058 4.280 4.340 -0.002 0.000 0.202 18 Q C 2.521 178.549 176.000 0.046 0.000 0.970 18 Q CA 1.751 57.582 55.803 0.047 0.000 0.855 18 Q CB -0.408 28.363 28.738 0.054 0.000 0.911 18 Q HN 0.573 nan 8.270 nan 0.000 0.438 19 T N 1.436 116.001 114.554 0.019 0.000 2.746 19 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 19 T C 1.871 176.575 174.700 0.006 0.000 1.039 19 T CA 0.867 62.973 62.100 0.010 0.000 1.142 19 T CB -0.193 68.655 68.868 -0.033 0.000 0.866 19 T HN 0.182 nan 8.240 nan 0.000 0.444 20 L N 0.878 122.075 121.223 -0.044 0.000 2.042 20 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 20 L C 2.563 179.539 176.870 0.175 0.000 1.076 20 L CA 1.405 56.213 54.840 -0.054 0.000 0.749 20 L CB -0.599 41.362 42.059 -0.163 0.000 0.893 20 L HN 0.218 nan 8.230 nan 0.000 0.432 21 D N -0.125 120.354 120.400 0.131 0.000 2.123 21 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 21 D C 2.160 178.540 176.300 0.132 0.000 0.992 21 D CA 1.072 55.152 54.000 0.134 0.000 0.833 21 D CB 0.090 40.946 40.800 0.093 0.000 0.954 21 D HN 0.007 nan 8.370 nan 0.000 0.455 22 V N 0.482 120.471 119.914 0.126 0.000 2.332 22 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 22 V C 2.608 178.815 176.094 0.188 0.000 1.055 22 V CA 1.268 63.655 62.300 0.145 0.000 1.038 22 V CB -0.482 31.440 31.823 0.165 0.000 0.651 22 V HN 0.332 nan 8.190 nan 0.000 0.450 23 L N -0.631 120.719 121.223 0.212 0.000 2.191 23 L HA -0.170 4.168 4.340 -0.002 0.000 0.212 23 L C 2.469 179.492 176.870 0.255 0.000 1.103 23 L CA 1.447 56.444 54.840 0.262 0.000 0.769 23 L CB -0.550 41.671 42.059 0.270 0.000 0.908 23 L HN 0.314 nan 8.230 nan 0.000 0.438 24 K N 0.621 121.160 120.400 0.232 0.000 2.288 24 K HA -0.112 4.207 4.320 -0.002 0.000 0.201 24 K C 1.413 178.059 176.600 0.076 0.000 1.048 24 K CA 0.840 57.203 56.287 0.126 0.000 0.956 24 K CB 0.123 32.684 32.500 0.102 0.000 0.746 24 K HN 0.353 nan 8.250 nan 0.000 0.461 25 K N -0.017 120.433 120.400 0.083 0.000 2.506 25 K HA 0.177 4.496 4.320 -0.002 0.000 0.204 25 K C -0.518 176.089 176.600 0.012 0.000 1.045 25 K CA -0.223 56.089 56.287 0.041 0.000 1.074 25 K CB 1.131 33.650 32.500 0.032 0.000 0.842 25 K HN -0.106 nan 8.250 nan 0.000 0.514 26 V N 0.787 120.720 119.914 0.032 0.000 3.000 26 V HA 0.355 4.474 4.120 -0.002 0.000 0.300 26 V C -1.785 174.359 176.094 0.084 0.000 1.251 26 V CA -0.782 61.496 62.300 -0.036 0.000 0.972 26 V CB 2.276 33.940 31.823 -0.265 0.000 1.065 26 V HN 0.292 nan 8.190 nan 0.000 0.431 27 K N 3.154 123.593 120.400 0.064 0.000 2.106 27 K HA 0.780 5.099 4.320 -0.002 0.000 0.246 27 K C 0.797 177.546 176.600 0.249 0.000 0.987 27 K CA -0.018 56.351 56.287 0.136 0.000 0.904 27 K CB 1.568 34.113 32.500 0.075 0.000 1.071 27 K HN 1.394 nan 8.250 nan 0.000 0.453 28 G N 0.539 109.466 108.800 0.213 0.000 2.192 28 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.193 28 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.193 28 G C -0.153 174.820 174.900 0.123 0.000 0.999 28 G CA -0.590 44.631 45.100 0.202 0.000 0.659 28 G HN 0.444 nan 8.290 nan 0.000 0.503 29 I N 0.687 121.325 120.570 0.112 0.000 2.499 29 I HA 0.480 4.648 4.170 -0.002 0.000 0.288 29 I C 0.023 176.168 176.117 0.046 0.000 1.048 29 I CA -0.924 60.374 61.300 -0.003 0.000 1.062 29 I CB 2.103 40.010 38.000 -0.156 0.000 1.238 29 I HN 0.080 nan 8.210 nan 0.000 0.426 30 R N 6.650 127.165 120.500 0.026 0.000 2.265 30 R HA 0.467 4.806 4.340 -0.002 0.000 0.328 30 R C -1.056 175.263 176.300 0.032 0.000 0.969 30 R CA -0.607 55.523 56.100 0.051 0.000 0.832 30 R CB 1.144 31.469 30.300 0.043 0.000 1.139 30 R HN 0.618 nan 8.270 nan 0.000 0.457 31 L N 7.631 128.888 121.223 0.057 0.000 2.418 31 L HA 0.145 4.484 4.340 -0.002 0.000 0.274 31 L C 0.759 177.648 176.870 0.032 0.000 1.135 31 L CA 0.330 55.176 54.840 0.010 0.000 0.870 31 L CB 0.704 42.746 42.059 -0.029 0.000 1.154 31 L HN 0.864 nan 8.230 nan 0.000 0.462 32 I N 1.028 121.603 120.570 0.009 0.000 4.288 32 I HA 0.487 4.656 4.170 -0.002 0.000 0.331 32 I C 0.482 176.618 176.117 0.032 0.000 1.322 32 I CA -0.179 61.138 61.300 0.028 0.000 1.149 32 I CB 0.924 38.935 38.000 0.019 0.000 1.112 32 I HN 0.517 nan 8.210 nan 0.000 0.403 33 G N 2.544 111.346 108.800 0.003 0.000 2.732 33 G HA2 0.649 4.607 3.960 -0.002 0.000 0.296 33 G HA3 0.649 4.607 3.960 -0.002 0.000 0.296 33 G C -1.398 173.491 174.900 -0.018 0.000 1.448 33 G CA -0.629 44.476 45.100 0.008 0.000 0.911 33 G HN 0.364 nan 8.290 nan 0.000 0.528 34 I N -1.178 119.398 120.570 0.010 0.000 2.969 34 I HA 0.921 5.089 4.170 -0.002 0.000 0.307 34 I C -0.240 175.904 176.117 0.044 0.000 1.149 34 I CA -1.105 60.197 61.300 0.004 0.000 1.008 34 I CB 2.545 40.543 38.000 -0.002 0.000 1.232 34 I HN 0.650 nan 8.210 nan 0.000 0.435 35 S N 3.043 118.770 115.700 0.045 0.000 2.566 35 S HA 0.899 5.367 4.470 -0.002 0.000 0.298 35 S C -0.789 173.923 174.600 0.187 0.000 1.083 35 S CA -0.485 57.756 58.200 0.068 0.000 0.978 35 S CB 1.866 65.053 63.200 -0.020 0.000 1.073 35 S HN 0.939 nan 8.310 nan 0.000 0.491 36 F N -0.507 119.411 119.950 -0.054 0.000 2.715 36 F HA 0.705 5.231 4.527 -0.002 0.000 0.318 36 F C 0.372 176.195 175.800 0.038 0.000 1.141 36 F CA -1.024 56.968 58.000 -0.013 0.000 0.950 36 F CB 0.593 39.571 39.000 -0.037 0.000 1.374 36 F HN 0.713 nan 8.300 nan 0.000 0.477 37 H N -0.251 118.761 119.070 -0.097 0.000 2.367 37 H HA 0.268 4.823 4.556 -0.002 0.000 0.304 37 H C 1.341 176.588 175.328 -0.135 0.000 1.023 37 H CA 2.228 58.173 56.048 -0.172 0.000 1.342 37 H CB 0.576 30.317 29.762 -0.036 0.000 1.486 37 H HN 0.655 nan 8.280 nan 0.000 0.596 38 S N -1.715 114.077 115.700 0.153 0.000 2.661 38 S HA 0.099 4.568 4.470 -0.002 0.000 0.275 38 S C 0.369 175.169 174.600 0.333 0.000 1.075 38 S CA -0.421 57.874 58.200 0.159 0.000 1.251 38 S CB -0.249 62.988 63.200 0.062 0.000 1.167 38 S HN 0.229 nan 8.310 nan 0.000 0.648 39 N N 2.396 121.324 118.700 0.379 0.000 2.819 39 N HA 0.207 4.946 4.740 -0.002 0.000 0.284 39 N C 0.675 176.252 175.510 0.111 0.000 1.196 39 N CA -0.162 53.017 53.050 0.215 0.000 1.114 39 N CB 0.070 38.645 38.487 0.147 0.000 1.437 39 N HN 0.320 nan 8.380 nan 0.000 0.518 40 L N 2.266 123.604 121.223 0.191 0.000 2.046 40 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 40 L C 2.150 179.090 176.870 0.118 0.000 1.077 40 L CA 1.661 56.613 54.840 0.187 0.000 0.747 40 L CB -0.359 41.851 42.059 0.253 0.000 0.896 40 L HN 0.507 nan 8.230 nan 0.000 0.432 41 E N -0.946 119.313 120.200 0.098 0.000 2.047 41 E HA -0.246 4.102 4.350 -0.002 0.000 0.191 41 E C 2.075 178.732 176.600 0.094 0.000 0.987 41 E CA 1.370 57.833 56.400 0.105 0.000 0.799 41 E CB -0.336 29.411 29.700 0.080 0.000 0.752 41 E HN 0.302 nan 8.360 nan 0.000 0.449 42 L N 0.241 121.486 121.223 0.038 0.000 2.093 42 L HA 0.083 4.421 4.340 -0.002 0.000 0.208 42 L C 2.127 178.971 176.870 -0.044 0.000 1.085 42 L CA 2.003 56.849 54.840 0.011 0.000 0.755 42 L CB -0.897 41.168 42.059 0.009 0.000 0.904 42 L HN 0.221 nan 8.230 nan 0.000 0.435 43 A N -1.098 121.607 122.820 -0.191 0.000 1.902 43 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 43 A C 2.352 179.944 177.584 0.014 0.000 1.181 43 A CA 1.855 53.672 52.037 -0.367 0.000 0.623 43 A CB -1.164 17.029 19.000 -1.345 0.000 0.818 43 A HN 0.516 nan 8.150 nan 0.000 0.443 44 F N 0.937 120.909 119.950 0.037 0.000 2.186 44 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 44 F C 2.352 178.195 175.800 0.071 0.000 1.090 44 F CA 1.861 59.942 58.000 0.134 0.000 1.307 44 F CB 0.074 39.110 39.000 0.060 0.000 1.019 44 F HN 0.325 nan 8.300 nan 0.000 0.489 45 K N 0.693 121.117 120.400 0.039 0.000 2.155 45 K HA -0.116 4.202 4.320 -0.002 0.000 0.203 45 K C 1.649 178.250 176.600 0.001 0.000 1.052 45 K CA 1.981 58.247 56.287 -0.034 0.000 0.948 45 K CB -0.672 31.844 32.500 0.026 0.000 0.728 45 K HN 0.371 nan 8.250 nan 0.000 0.448 46 I N 0.838 121.433 120.570 0.042 0.000 2.179 46 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 46 I C 2.154 178.349 176.117 0.129 0.000 1.088 46 I CA 0.873 62.243 61.300 0.117 0.000 1.357 46 I CB -0.200 37.801 38.000 0.002 0.000 1.051 46 I HN -0.000 nan 8.210 nan 0.000 0.409 47 V N 0.859 120.797 119.914 0.041 0.000 2.287 47 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 47 V C 2.464 178.528 176.094 -0.051 0.000 1.053 47 V CA 1.947 64.270 62.300 0.038 0.000 1.027 47 V CB -0.623 31.274 31.823 0.122 0.000 0.646 47 V HN 0.382 nan 8.190 nan 0.000 0.447 48 K N -0.147 120.126 120.400 -0.213 0.000 2.001 48 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 48 K C 2.239 178.775 176.600 -0.106 0.000 1.048 48 K CA 1.723 57.869 56.287 -0.235 0.000 0.932 48 K CB -0.230 32.055 32.500 -0.358 0.000 0.715 48 K HN 0.657 nan 8.250 nan 0.000 0.437 49 E N -0.060 120.103 120.200 -0.061 0.000 2.274 49 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 49 E C 1.068 177.542 176.600 -0.210 0.000 0.996 49 E CA 0.950 57.285 56.400 -0.108 0.000 0.840 49 E CB 0.108 29.756 29.700 -0.087 0.000 0.772 49 E HN 0.241 nan 8.360 nan 0.000 0.491 50 F N 0.657 120.584 119.950 -0.039 0.000 2.678 50 F HA 0.248 4.774 4.527 -0.002 0.000 0.305 50 F C 0.427 176.219 175.800 -0.012 0.000 1.090 50 F CA -0.094 57.896 58.000 -0.017 0.000 1.272 50 F CB 0.300 39.295 39.000 -0.008 0.000 1.060 50 F HN -0.061 nan 8.300 nan 0.000 0.576 51 N N 0.874 119.631 118.700 0.095 0.000 2.740 51 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 51 N C -0.882 174.685 175.510 0.095 0.000 1.062 51 N CA 0.242 53.329 53.050 0.062 0.000 0.704 51 N CB -1.284 37.223 38.487 0.033 0.000 0.968 51 N HN -0.036 nan 8.380 nan 0.000 0.547 52 V N 1.150 121.135 119.914 0.118 0.000 2.555 52 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 52 V C 1.438 177.605 176.094 0.121 0.000 1.044 52 V CA -0.009 62.359 62.300 0.115 0.000 1.026 52 V CB 1.595 33.480 31.823 0.104 0.000 0.981 52 V HN 0.144 nan 8.190 nan 0.000 0.480 53 K N 2.780 123.252 120.400 0.121 0.000 2.358 53 K HA 0.282 4.601 4.320 -0.002 0.000 0.197 53 K C -0.028 176.677 176.600 0.175 0.000 1.025 53 K CA 0.117 56.483 56.287 0.132 0.000 1.104 53 K CB 0.195 32.758 32.500 0.106 0.000 0.855 53 K HN 0.595 nan 8.250 nan 0.000 0.531 54 N N 0.572 119.393 118.700 0.202 0.000 2.371 54 N HA 0.264 5.003 4.740 -0.002 0.000 0.291 54 N C -1.333 174.335 175.510 0.263 0.000 1.053 54 N CA -0.366 52.869 53.050 0.309 0.000 0.870 54 N CB 2.889 41.562 38.487 0.311 0.000 1.503 54 N HN -0.317 nan 8.380 nan 0.000 0.485 55 V N 0.676 120.789 119.914 0.332 0.000 2.686 55 V HA 0.716 4.835 4.120 -0.002 0.000 0.306 55 V C -0.591 175.667 176.094 0.273 0.000 1.065 55 V CA -0.874 61.559 62.300 0.221 0.000 0.894 55 V CB 1.860 33.746 31.823 0.106 0.000 1.004 55 V HN 0.785 nan 8.190 nan 0.000 0.424 56 A N 5.696 128.599 122.820 0.138 0.000 2.303 56 A HA 0.900 5.219 4.320 -0.002 0.000 0.320 56 A C -0.753 176.758 177.584 -0.121 0.000 1.192 56 A CA -0.448 51.631 52.037 0.071 0.000 0.821 56 A CB 0.566 19.553 19.000 -0.021 0.000 1.188 56 A HN 0.773 nan 8.150 nan 0.000 0.492 57 I N 2.629 123.077 120.570 -0.203 0.000 2.354 57 I HA 0.294 4.462 4.170 -0.002 0.000 0.292 57 I C 1.338 177.272 176.117 -0.305 0.000 0.989 57 I CA -0.309 60.688 61.300 -0.505 0.000 1.188 57 I CB 2.185 39.883 38.000 -0.502 0.000 1.342 57 I HN 0.819 nan 8.210 nan 0.000 0.457 58 T N 0.593 114.959 114.554 -0.313 0.000 3.022 58 T HA 0.244 4.593 4.350 -0.002 0.000 0.250 58 T C 0.787 175.386 174.700 -0.169 0.000 1.060 58 T CA -0.063 61.965 62.100 -0.119 0.000 1.013 58 T CB 0.273 69.165 68.868 0.039 0.000 0.982 58 T HN 0.633 nan 8.240 nan 0.000 0.508 59 G N 0.296 108.811 108.800 -0.476 0.000 2.642 59 G HA2 0.476 4.435 3.960 -0.002 0.000 0.291 59 G HA3 0.476 4.435 3.960 -0.002 0.000 0.291 59 G C -1.254 173.449 174.900 -0.329 0.000 1.345 59 G CA -0.564 44.128 45.100 -0.680 0.000 1.043 59 G HN 0.164 nan 8.290 nan 0.000 0.528 60 D N 0.113 120.368 120.400 -0.242 0.000 2.622 60 D HA 0.362 5.001 4.640 -0.002 0.000 0.262 60 D C 0.134 176.382 176.300 -0.086 0.000 1.189 60 D CA -0.287 53.641 54.000 -0.119 0.000 0.985 60 D CB 0.209 40.968 40.800 -0.069 0.000 0.994 60 D HN 0.338 nan 8.370 nan 0.000 0.513 61 V N -1.102 118.763 119.914 -0.082 0.000 3.040 61 V HA 0.641 4.760 4.120 -0.002 0.000 0.312 61 V C -0.230 175.896 176.094 0.052 0.000 1.115 61 V CA -1.009 61.290 62.300 -0.001 0.000 0.998 61 V CB 2.133 33.982 31.823 0.043 0.000 1.042 61 V HN 0.069 nan 8.190 nan 0.000 0.433 62 E N 1.706 121.958 120.200 0.087 0.000 2.227 62 E HA 0.480 4.829 4.350 -0.002 0.000 0.282 62 E C -1.722 175.000 176.600 0.203 0.000 1.015 62 E CA -0.142 56.317 56.400 0.099 0.000 0.823 62 E CB 2.002 31.724 29.700 0.035 0.000 1.081 62 E HN 0.677 nan 8.360 nan 0.000 0.396 63 F N 2.965 122.932 119.950 0.027 0.000 2.959 63 F HA 0.186 4.712 4.527 -0.002 0.000 0.379 63 F C -1.148 174.659 175.800 0.010 0.000 1.215 63 F CA -0.580 57.449 58.000 0.048 0.000 1.190 63 F CB 0.894 39.995 39.000 0.169 0.000 1.574 63 F HN 0.304 nan 8.300 nan 0.000 0.575 64 E N 2.408 122.523 120.200 -0.142 0.000 2.222 64 E HA 0.500 4.849 4.350 -0.002 0.000 0.267 64 E C -1.036 175.450 176.600 -0.191 0.000 0.884 64 E CA -0.657 55.682 56.400 -0.103 0.000 0.764 64 E CB 2.231 31.888 29.700 -0.070 0.000 1.169 64 E HN 0.375 nan 8.360 nan 0.000 0.413 65 D N 0.340 120.675 120.400 -0.109 0.000 3.435 65 D HA 0.380 5.018 4.640 -0.002 0.000 0.209 65 D C 0.526 176.840 176.300 0.022 0.000 1.157 65 D CA -0.121 53.863 54.000 -0.026 0.000 1.322 65 D CB 0.370 41.157 40.800 -0.022 0.000 0.924 65 D HN 0.343 nan 8.370 nan 0.000 0.180 66 S N -1.694 114.027 115.700 0.035 0.000 3.294 66 S HA -0.037 4.431 4.470 -0.002 0.000 0.195 66 S C 1.003 175.616 174.600 0.020 0.000 0.943 66 S CA 0.631 58.837 58.200 0.010 0.000 1.266 66 S CB -0.849 62.349 63.200 -0.004 0.000 1.152 66 S HN 0.208 nan 8.310 nan 0.000 0.386 67 S N 1.955 117.682 115.700 0.043 0.000 2.558 67 S HA 0.378 4.847 4.470 -0.002 0.000 0.217 67 S C 0.634 175.272 174.600 0.063 0.000 0.975 67 S CA 0.011 58.239 58.200 0.047 0.000 0.912 67 S CB -0.722 62.510 63.200 0.053 0.000 0.776 67 S HN 0.797 nan 8.310 nan 0.000 0.526 68 I N -1.207 119.416 120.570 0.088 0.000 2.693 68 I HA 0.584 4.753 4.170 -0.002 0.000 0.303 68 I C -1.124 175.031 176.117 0.063 0.000 1.025 68 I CA -1.165 60.202 61.300 0.112 0.000 1.086 68 I CB 1.302 39.422 38.000 0.199 0.000 1.268 68 I HN -0.241 nan 8.210 nan 0.000 0.440 69 N N 3.929 122.650 118.700 0.035 0.000 2.430 69 N HA 0.349 5.088 4.740 -0.002 0.000 0.265 69 N C -1.008 174.442 175.510 -0.101 0.000 1.100 69 N CA -0.209 52.751 53.050 -0.151 0.000 0.961 69 N CB 2.002 40.336 38.487 -0.255 0.000 1.075 69 N HN 0.430 nan 8.380 nan 0.000 0.478 70 V N 3.467 123.258 119.914 -0.205 0.000 2.407 70 V HA 0.344 4.463 4.120 -0.002 0.000 0.291 70 V C -0.352 175.658 176.094 -0.139 0.000 1.018 70 V CA -0.911 61.385 62.300 -0.007 0.000 0.842 70 V CB 1.499 33.409 31.823 0.144 0.000 0.996 70 V HN 0.534 nan 8.190 nan 0.000 0.426 71 W N 3.895 125.203 121.300 0.013 0.000 2.496 71 W HA 0.655 5.314 4.660 -0.002 0.000 0.327 71 W C 0.027 176.524 176.519 -0.037 0.000 1.086 71 W CA -0.779 56.561 57.345 -0.009 0.000 1.222 71 W CB 2.046 31.494 29.460 -0.019 0.000 1.304 71 W HN 0.423 nan 8.180 nan 0.000 0.547 72 K N 0.590 121.093 120.400 0.172 0.000 2.512 72 K HA 0.610 4.929 4.320 -0.002 0.000 0.263 72 K C 0.012 176.641 176.600 0.048 0.000 0.966 72 K CA -0.096 56.225 56.287 0.058 0.000 0.851 72 K CB 2.228 34.743 32.500 0.025 0.000 1.395 72 K HN 0.683 nan 8.250 nan 0.000 0.440 73 G N 0.340 109.135 108.800 -0.007 0.000 2.627 73 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.214 73 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.214 73 G C 0.368 175.237 174.900 -0.051 0.000 1.331 73 G CA 0.054 45.143 45.100 -0.020 0.000 0.891 73 G HN 0.764 nan 8.290 nan 0.000 0.539 74 S N -1.608 114.023 115.700 -0.115 0.000 2.489 74 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 74 S C 1.314 175.720 174.600 -0.323 0.000 0.995 74 S CA 1.764 59.824 58.200 -0.233 0.000 0.934 74 S CB -0.137 62.863 63.200 -0.335 0.000 0.771 74 S HN 0.822 nan 8.310 nan 0.000 0.522 75 H N 1.091 120.164 119.070 0.004 0.000 2.592 75 H HA 0.329 4.884 4.556 -0.002 0.000 0.279 75 H C 1.998 177.316 175.328 -0.017 0.000 1.089 75 H CA 0.264 56.308 56.048 -0.007 0.000 1.150 75 H CB 0.521 30.285 29.762 0.004 0.000 1.575 75 H HN 0.569 nan 8.280 nan 0.000 0.547 76 S N 0.245 115.986 115.700 0.069 0.000 2.382 76 S HA -0.164 4.304 4.470 -0.002 0.000 0.228 76 S C 1.925 176.463 174.600 -0.103 0.000 1.027 76 S CA 0.991 59.225 58.200 0.057 0.000 0.991 76 S CB -0.195 63.051 63.200 0.076 0.000 0.823 76 S HN 0.395 nan 8.310 nan 0.000 0.469 77 I N 2.694 123.206 120.570 -0.096 0.000 2.202 77 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 77 I C 2.863 178.865 176.117 -0.192 0.000 1.091 77 I CA 1.489 62.699 61.300 -0.151 0.000 1.368 77 I CB -0.427 37.512 38.000 -0.102 0.000 1.058 77 I HN 0.388 nan 8.210 nan 0.000 0.410 78 E N 1.260 121.396 120.200 -0.107 0.000 2.110 78 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 78 E C 1.746 178.223 176.600 -0.206 0.000 0.988 78 E CA 1.352 57.697 56.400 -0.091 0.000 0.804 78 E CB -0.570 29.132 29.700 0.004 0.000 0.745 78 E HN 0.599 nan 8.360 nan 0.000 0.458 79 E N 0.642 120.703 120.200 -0.231 0.000 2.072 79 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 79 E C 2.166 178.311 176.600 -0.759 0.000 0.982 79 E CA 0.923 57.136 56.400 -0.313 0.000 0.803 79 E CB -0.168 29.503 29.700 -0.048 0.000 0.755 79 E HN 0.196 nan 8.360 nan 0.000 0.453 80 M N 0.719 119.600 119.600 -1.198 0.000 2.117 80 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 80 M C 2.003 177.825 176.300 -0.797 0.000 1.065 80 M CA 1.440 55.794 55.300 -1.578 0.000 1.114 80 M CB 0.046 31.878 32.600 -1.280 0.000 1.361 80 M HN 0.105 nan 8.290 nan 0.000 0.408 81 L N 0.206 121.106 121.223 -0.538 0.000 2.046 81 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 81 L C 2.482 178.995 176.870 -0.595 0.000 1.077 81 L CA 1.643 56.245 54.840 -0.397 0.000 0.747 81 L CB -0.821 41.111 42.059 -0.213 0.000 0.896 81 L HN 0.394 nan 8.230 nan 0.000 0.432 82 E N 0.815 120.523 120.200 -0.820 0.000 2.085 82 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 82 E C 2.023 178.370 176.600 -0.422 0.000 0.994 82 E CA 1.768 57.612 56.400 -0.928 0.000 0.801 82 E CB -0.108 29.254 29.700 -0.563 0.000 0.743 82 E HN 0.371 nan 8.360 nan 0.000 0.453 83 A N 0.180 122.809 122.820 -0.318 0.000 1.929 83 A HA 0.035 4.354 4.320 -0.002 0.000 0.216 83 A C 2.296 179.816 177.584 -0.106 0.000 1.176 83 A CA 1.173 53.135 52.037 -0.126 0.000 0.628 83 A CB -0.409 18.614 19.000 0.038 0.000 0.816 83 A HN 0.344 nan 8.150 nan 0.000 0.444 84 L N -2.179 118.935 121.223 -0.183 0.000 2.307 84 L HA 0.065 4.404 4.340 -0.002 0.000 0.211 84 L C 0.422 177.244 176.870 -0.079 0.000 1.099 84 L CA 0.273 55.049 54.840 -0.107 0.000 0.816 84 L CB -0.099 41.879 42.059 -0.134 0.000 0.952 84 L HN 0.205 nan 8.230 nan 0.000 0.455 85 K N 0.297 120.637 120.400 -0.101 0.000 3.490 85 K HA -0.157 4.162 4.320 -0.002 0.000 0.273 85 K C -2.270 174.314 176.600 -0.028 0.000 0.916 85 K CA 0.011 56.276 56.287 -0.036 0.000 0.718 85 K CB -1.175 31.319 32.500 -0.010 0.000 1.477 85 K HN 0.245 nan 8.250 nan 0.000 0.452 86 P HA 0.032 nan 4.420 nan 0.000 0.272 86 P C 0.080 177.358 177.300 -0.037 0.000 1.230 86 P CA -0.181 62.893 63.100 -0.043 0.000 0.788 86 P CB 0.746 32.410 31.700 -0.059 0.000 0.949 87 D N 0.283 120.658 120.400 -0.041 0.000 2.144 87 D HA 0.005 4.643 4.640 -0.002 0.000 0.200 87 D C 0.774 177.039 176.300 -0.058 0.000 0.978 87 D CA 1.569 55.543 54.000 -0.044 0.000 0.833 87 D CB 0.111 40.883 40.800 -0.046 0.000 0.961 87 D HN 0.390 nan 8.370 nan 0.000 0.470 88 I N -0.331 120.195 120.570 -0.073 0.000 2.582 88 I HA 0.190 4.359 4.170 -0.002 0.000 0.292 88 I C -0.669 175.396 176.117 -0.087 0.000 1.066 88 I CA -0.435 60.811 61.300 -0.089 0.000 1.053 88 I CB 2.713 40.640 38.000 -0.122 0.000 1.241 88 I HN -0.403 nan 8.210 nan 0.000 0.421 89 T N 5.739 120.241 114.554 -0.087 0.000 2.812 89 T HA 0.427 4.776 4.350 -0.002 0.000 0.282 89 T C -0.505 174.140 174.700 -0.092 0.000 0.990 89 T CA -0.405 61.643 62.100 -0.087 0.000 0.960 89 T CB 1.379 70.198 68.868 -0.081 0.000 0.948 89 T HN 0.436 nan 8.240 nan 0.000 0.438 90 M N 4.977 124.522 119.600 -0.091 0.000 2.077 90 M HA 0.403 4.882 4.480 -0.002 0.000 0.348 90 M C -1.099 175.151 176.300 -0.083 0.000 1.252 90 M CA -0.468 54.780 55.300 -0.087 0.000 1.096 90 M CB 0.187 32.737 32.600 -0.082 0.000 1.568 90 M HN 0.307 nan 8.290 nan 0.000 0.456 91 V N 6.483 126.345 119.914 -0.087 0.000 2.284 91 V HA 0.550 4.669 4.120 -0.002 0.000 0.260 91 V C 0.668 176.713 176.094 -0.081 0.000 1.084 91 V CA -0.010 62.236 62.300 -0.089 0.000 0.894 91 V CB -0.226 31.535 31.823 -0.104 0.000 1.119 91 V HN 0.967 nan 8.190 nan 0.000 0.484 92 A N 4.430 127.209 122.820 -0.069 0.000 2.676 92 A HA 0.528 4.846 4.320 -0.002 0.000 0.297 92 A C 0.415 177.968 177.584 -0.052 0.000 1.132 92 A CA -0.223 51.780 52.037 -0.057 0.000 0.972 92 A CB 0.231 19.204 19.000 -0.045 0.000 1.197 92 A HN 0.789 nan 8.150 nan 0.000 0.524 93 V N -0.450 119.424 119.914 -0.066 0.000 2.924 93 V HA 0.584 4.702 4.120 -0.002 0.000 0.305 93 V C 0.404 176.452 176.094 -0.077 0.000 1.073 93 V CA -0.033 62.226 62.300 -0.068 0.000 1.098 93 V CB 0.868 32.640 31.823 -0.085 0.000 1.000 93 V HN 0.641 nan 8.190 nan 0.000 0.484 94 S N 2.488 118.144 115.700 -0.074 0.000 2.617 94 S HA 0.864 5.333 4.470 -0.002 0.000 0.283 94 S C 0.510 175.061 174.600 -0.081 0.000 1.189 94 S CA 0.103 58.263 58.200 -0.068 0.000 1.036 94 S CB 0.810 63.983 63.200 -0.044 0.000 1.014 94 S HN 2.750 nan 8.310 nan 0.000 0.522 95 G N 1.185 109.943 108.800 -0.070 0.000 2.681 95 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 95 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 95 G C -0.035 174.831 174.900 -0.057 0.000 1.353 95 G CA 0.082 45.159 45.100 -0.038 0.000 0.872 95 G HN 1.152 nan 8.290 nan 0.000 0.557 96 F N 1.779 121.608 119.950 -0.202 0.000 2.293 96 F HA 0.022 4.548 4.527 -0.002 0.000 0.300 96 F C 2.922 178.577 175.800 -0.241 0.000 1.086 96 F CA 2.271 60.081 58.000 -0.316 0.000 1.375 96 F CB -0.175 38.398 39.000 -0.713 0.000 1.045 96 F HN 0.782 nan 8.300 nan 0.000 0.516 97 S N -0.559 115.054 115.700 -0.145 0.000 2.500 97 S HA -0.053 4.416 4.470 -0.002 0.000 0.239 97 S C 2.301 176.754 174.600 -0.246 0.000 0.989 97 S CA 0.712 58.802 58.200 -0.184 0.000 0.951 97 S CB -1.314 61.830 63.200 -0.095 0.000 0.759 97 S HN 0.409 nan 8.310 nan 0.000 0.523 98 G N 1.636 110.281 108.800 -0.258 0.000 2.448 98 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.219 98 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.219 98 G C 1.240 175.962 174.900 -0.296 0.000 1.127 98 G CA 0.856 45.814 45.100 -0.238 0.000 0.766 98 G HN 0.494 nan 8.290 nan 0.000 0.552 99 L N 0.667 121.621 121.223 -0.448 0.000 1.994 99 L HA 0.056 4.394 4.340 -0.002 0.000 0.208 99 L C 2.847 179.511 176.870 -0.343 0.000 1.071 99 L CA 1.729 56.294 54.840 -0.459 0.000 0.745 99 L CB -0.667 40.964 42.059 -0.712 0.000 0.892 99 L HN 0.132 nan 8.230 nan 0.000 0.431 100 R N -0.540 119.765 120.500 -0.324 0.000 2.091 100 R HA -0.147 4.191 4.340 -0.002 0.000 0.238 100 R C 2.230 178.434 176.300 -0.159 0.000 1.136 100 R CA 1.413 57.393 56.100 -0.200 0.000 0.959 100 R CB -0.716 29.497 30.300 -0.145 0.000 0.856 100 R HN 0.556 nan 8.270 nan 0.000 0.437 101 A N 0.574 123.296 122.820 -0.164 0.000 1.902 101 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 101 A C 2.353 179.858 177.584 -0.131 0.000 1.181 101 A CA 1.329 53.288 52.037 -0.131 0.000 0.623 101 A CB -0.474 18.451 19.000 -0.126 0.000 0.818 101 A HN 0.124 nan 8.150 nan 0.000 0.443 102 V N 0.149 119.968 119.914 -0.158 0.000 2.343 102 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 102 V C 2.558 178.564 176.094 -0.147 0.000 1.051 102 V CA 1.917 64.125 62.300 -0.152 0.000 1.036 102 V CB -0.732 30.987 31.823 -0.173 0.000 0.654 102 V HN 0.567 nan 8.190 nan 0.000 0.451 103 L N -0.003 121.124 121.223 -0.161 0.000 2.046 103 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 103 L C 2.757 179.552 176.870 -0.124 0.000 1.077 103 L CA 1.549 56.297 54.840 -0.153 0.000 0.747 103 L CB -0.846 41.114 42.059 -0.166 0.000 0.896 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 A N -0.417 122.345 122.820 -0.095 0.000 1.908 104 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 104 A C 2.508 180.076 177.584 -0.026 0.000 1.181 104 A CA 2.204 54.215 52.037 -0.042 0.000 0.627 104 A CB -0.643 18.339 19.000 -0.031 0.000 0.818 104 A HN 0.394 nan 8.150 nan 0.000 0.445 105 S N -0.062 115.600 115.700 -0.063 0.000 2.368 105 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 105 S C 1.755 176.306 174.600 -0.081 0.000 1.030 105 S CA 1.403 59.567 58.200 -0.061 0.000 0.999 105 S CB -0.459 62.690 63.200 -0.084 0.000 0.844 105 S HN 0.505 nan 8.310 nan 0.000 0.459 106 L N 1.046 122.202 121.223 -0.112 0.000 2.191 106 L HA -0.092 4.246 4.340 -0.002 0.000 0.212 106 L C 2.585 179.355 176.870 -0.167 0.000 1.103 106 L CA 0.995 55.759 54.840 -0.126 0.000 0.769 106 L CB -0.399 41.581 42.059 -0.131 0.000 0.908 106 L HN 0.235 nan 8.230 nan 0.000 0.438 107 E N -0.537 119.522 120.200 -0.235 0.000 2.150 107 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 107 E C 1.554 177.787 176.600 -0.612 0.000 0.985 107 E CA 1.272 57.396 56.400 -0.460 0.000 0.814 107 E CB 0.185 29.516 29.700 -0.616 0.000 0.752 107 E HN 0.469 nan 8.360 nan 0.000 0.466 108 H N -1.787 117.234 119.070 -0.082 0.000 3.233 108 H HA 0.396 4.951 4.556 -0.002 0.000 0.263 108 H C -0.257 175.026 175.328 -0.076 0.000 1.168 108 H CA 0.047 56.048 56.048 -0.079 0.000 1.159 108 H CB 0.789 30.494 29.762 -0.095 0.000 1.593 108 H HN -0.080 nan 8.280 nan 0.000 0.580 109 S N 0.096 115.795 115.700 -0.002 0.000 2.621 109 S HA 0.311 4.779 4.470 -0.002 0.000 0.302 109 S C 1.061 175.638 174.600 -0.039 0.000 1.093 109 S CA -0.784 57.402 58.200 -0.024 0.000 1.017 109 S CB 2.974 66.147 63.200 -0.045 0.000 1.077 109 S HN 0.122 nan 8.310 nan 0.000 0.517 110 K N 0.388 120.767 120.400 -0.035 0.000 2.186 110 K HA 0.117 4.436 4.320 -0.002 0.000 0.202 110 K C 0.843 177.421 176.600 -0.037 0.000 1.052 110 K CA 0.696 56.963 56.287 -0.033 0.000 0.965 110 K CB 0.228 32.714 32.500 -0.024 0.000 0.746 110 K HN 0.401 nan 8.250 nan 0.000 0.457 111 R N 0.722 121.192 120.500 -0.049 0.000 2.564 111 R HA 0.291 4.630 4.340 -0.002 0.000 0.284 111 R C -1.794 174.460 176.300 -0.077 0.000 1.031 111 R CA -0.430 55.635 56.100 -0.058 0.000 0.904 111 R CB 1.842 32.108 30.300 -0.056 0.000 1.199 111 R HN -0.189 nan 8.270 nan 0.000 0.443 112 V N 4.321 124.183 119.914 -0.087 0.000 2.384 112 V HA 0.348 4.467 4.120 -0.002 0.000 0.287 112 V C -0.315 175.712 176.094 -0.113 0.000 1.020 112 V CA -0.698 61.543 62.300 -0.098 0.000 0.850 112 V CB 1.469 33.232 31.823 -0.101 0.000 0.987 112 V HN 0.815 nan 8.190 nan 0.000 0.436 113 C N 6.585 125.818 119.300 -0.111 0.000 2.265 113 C HA 0.521 4.980 4.460 -0.002 0.000 0.332 113 C C 0.090 175.018 174.990 -0.104 0.000 1.248 113 C CA -0.627 58.323 59.018 -0.114 0.000 1.727 113 C CB 0.110 27.789 27.740 -0.102 0.000 2.348 113 C HN 0.695 nan 8.230 nan 0.000 0.519 114 L N 4.008 125.164 121.223 -0.111 0.000 2.262 114 L HA 0.573 4.912 4.340 -0.002 0.000 0.288 114 L C 0.777 177.599 176.870 -0.081 0.000 1.035 114 L CA 0.277 55.054 54.840 -0.104 0.000 0.820 114 L CB 0.904 42.889 42.059 -0.123 0.000 1.204 114 L HN 0.773 nan 8.230 nan 0.000 0.424 115 A N 4.074 126.849 122.820 -0.074 0.000 1.973 115 A HA 0.080 4.399 4.320 -0.002 0.000 0.210 115 A C 1.027 178.573 177.584 -0.063 0.000 1.200 115 A CA 0.088 52.090 52.037 -0.058 0.000 0.707 115 A CB -0.312 18.656 19.000 -0.054 0.000 0.862 115 A HN 0.740 nan 8.150 nan 0.000 0.461 116 N N 0.938 119.587 118.700 -0.086 0.000 2.434 116 N HA -0.018 4.721 4.740 -0.002 0.000 0.268 116 N C 0.454 175.895 175.510 -0.114 0.000 1.256 116 N CA 0.206 53.193 53.050 -0.105 0.000 0.914 116 N CB 0.595 39.004 38.487 -0.130 0.000 1.088 116 N HN 0.351 nan 8.380 nan 0.000 0.478 117 K N 3.199 123.528 120.400 -0.119 0.000 2.103 117 K HA -0.125 4.194 4.320 -0.002 0.000 0.204 117 K C 1.200 177.677 176.600 -0.205 0.000 1.052 117 K CA 1.138 57.342 56.287 -0.138 0.000 0.945 117 K CB 0.138 32.540 32.500 -0.162 0.000 0.722 117 K HN 0.528 nan 8.250 nan 0.000 0.443 118 E N 0.889 120.944 120.200 -0.242 0.000 2.118 118 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 118 E C 2.040 178.525 176.600 -0.193 0.000 0.992 118 E CA 1.730 57.996 56.400 -0.223 0.000 0.804 118 E CB -0.162 29.426 29.700 -0.186 0.000 0.741 118 E HN 0.318 nan 8.360 nan 0.000 0.458 119 S N 0.154 115.722 115.700 -0.220 0.000 2.370 119 S HA -0.183 4.286 4.470 -0.002 0.000 0.226 119 S C 1.951 176.455 174.600 -0.159 0.000 1.033 119 S CA 1.152 59.213 58.200 -0.233 0.000 1.011 119 S CB -0.442 62.623 63.200 -0.226 0.000 0.852 119 S HN 0.224 nan 8.310 nan 0.000 0.457 120 L N 0.553 121.711 121.223 -0.108 0.000 2.249 120 L HA 0.112 4.451 4.340 -0.002 0.000 0.207 120 L C 2.662 179.574 176.870 0.071 0.000 1.090 120 L CA 0.355 55.172 54.840 -0.038 0.000 0.802 120 L CB -0.510 41.508 42.059 -0.069 0.000 0.947 120 L HN 0.217 nan 8.230 nan 0.000 0.453 121 V N -0.401 119.536 119.914 0.038 0.000 2.261 121 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 121 V C 2.471 178.690 176.094 0.208 0.000 1.047 121 V CA 2.003 64.366 62.300 0.106 0.000 1.015 121 V CB -0.325 31.512 31.823 0.023 0.000 0.642 121 V HN 0.547 nan 8.190 nan 0.000 0.446 122 C N 0.001 119.404 119.300 0.173 0.000 2.505 122 C HA 0.279 4.738 4.460 -0.002 0.000 0.279 122 C C 2.117 177.289 174.990 0.303 0.000 1.316 122 C CA 0.527 59.712 59.018 0.279 0.000 1.720 122 C CB -0.957 26.956 27.740 0.288 0.000 2.050 122 C HN 0.658 nan 8.230 nan 0.000 0.493 123 G N -0.399 108.438 108.800 0.063 0.000 4.100 123 G HA2 0.404 4.363 3.960 -0.002 0.000 0.294 123 G HA3 0.404 4.363 3.960 -0.002 0.000 0.294 123 G C 1.231 175.917 174.900 -0.356 0.000 1.040 123 G CA 0.731 45.687 45.100 -0.239 0.000 0.829 123 G HN 0.438 nan 8.290 nan 0.000 0.505 124 G N 1.589 110.369 108.800 -0.034 0.000 2.469 124 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 124 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 124 G C 1.581 176.407 174.900 -0.123 0.000 1.136 124 G CA 1.435 46.539 45.100 0.006 0.000 0.759 124 G HN 0.665 nan 8.290 nan 0.000 0.562 125 F N 0.287 119.992 119.950 -0.409 0.000 2.234 125 F HA 0.165 4.691 4.527 -0.002 0.000 0.299 125 F C 2.214 177.875 175.800 -0.231 0.000 1.087 125 F CA 0.614 58.418 58.000 -0.325 0.000 1.340 125 F CB -0.447 38.245 39.000 -0.512 0.000 1.031 125 F HN 0.068 nan 8.300 nan 0.000 0.500 126 L N 0.401 120.933 121.223 -1.151 0.000 2.072 126 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 126 L C 2.589 179.215 176.870 -0.406 0.000 1.079 126 L CA 0.674 55.037 54.840 -0.795 0.000 0.752 126 L CB -0.703 40.818 42.059 -0.897 0.000 0.906 126 L HN 0.095 nan 8.230 nan 0.000 0.436 127 V N -0.330 119.372 119.914 -0.354 0.000 2.343 127 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 127 V C 2.596 178.591 176.094 -0.166 0.000 1.051 127 V CA 1.508 63.670 62.300 -0.231 0.000 1.036 127 V CB -0.532 31.169 31.823 -0.203 0.000 0.654 127 V HN 0.359 nan 8.190 nan 0.000 0.451 128 K N 0.328 120.645 120.400 -0.138 0.000 2.097 128 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 128 K C 2.154 178.712 176.600 -0.070 0.000 1.050 128 K CA 1.388 57.627 56.287 -0.080 0.000 0.938 128 K CB -0.330 32.152 32.500 -0.030 0.000 0.718 128 K HN 0.465 nan 8.250 nan 0.000 0.442 129 K N 1.343 121.693 120.400 -0.083 0.000 2.026 129 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 129 K C 2.104 178.655 176.600 -0.081 0.000 1.048 129 K CA 1.663 57.911 56.287 -0.066 0.000 0.929 129 K CB -0.012 32.450 32.500 -0.064 0.000 0.713 129 K HN -0.175 nan 8.250 nan 0.000 0.439 130 K N 0.543 120.876 120.400 -0.112 0.000 2.097 130 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 130 K C 1.938 178.480 176.600 -0.097 0.000 1.050 130 K CA 0.783 57.003 56.287 -0.112 0.000 0.938 130 K CB -0.310 32.106 32.500 -0.139 0.000 0.718 130 K HN 0.085 nan 8.250 nan 0.000 0.442 131 L N 1.345 122.512 121.223 -0.093 0.000 2.042 131 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 131 L C 1.753 178.589 176.870 -0.057 0.000 1.076 131 L CA 1.882 56.677 54.840 -0.076 0.000 0.749 131 L CB -0.462 41.553 42.059 -0.073 0.000 0.893 131 L HN 0.139 nan 8.230 nan 0.000 0.432 132 K N -0.705 119.665 120.400 -0.050 0.000 2.057 132 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 132 K C 1.945 178.523 176.600 -0.037 0.000 1.049 132 K CA 1.650 57.916 56.287 -0.035 0.000 0.931 132 K CB -0.171 32.313 32.500 -0.026 0.000 0.714 132 K HN 0.580 nan 8.250 nan 0.000 0.440 133 E N 0.771 120.943 120.200 -0.047 0.000 2.107 133 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 133 E C 1.502 178.071 176.600 -0.052 0.000 0.982 133 E CA 0.999 57.371 56.400 -0.048 0.000 0.809 133 E CB 0.194 29.860 29.700 -0.055 0.000 0.756 133 E HN -0.010 nan 8.360 nan 0.000 0.459 134 K N -0.186 120.177 120.400 -0.062 0.000 2.242 134 K HA 0.093 4.412 4.320 -0.002 0.000 0.200 134 K C 1.378 177.948 176.600 -0.050 0.000 1.050 134 K CA 0.908 57.155 56.287 -0.066 0.000 0.981 134 K CB 0.262 32.709 32.500 -0.089 0.000 0.795 134 K HN 0.365 nan 8.250 nan 0.000 0.477 135 G N 2.448 111.223 108.800 -0.043 0.000 2.179 135 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 135 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 135 G C 0.324 175.207 174.900 -0.028 0.000 1.010 135 G CA 1.012 46.094 45.100 -0.029 0.000 0.736 135 G HN 0.420 nan 8.290 nan 0.000 0.513 136 T N -0.531 113.998 114.554 -0.042 0.000 2.904 136 T HA 0.494 4.843 4.350 -0.002 0.000 0.290 136 T C 0.530 175.210 174.700 -0.033 0.000 1.018 136 T CA 0.076 62.152 62.100 -0.041 0.000 1.075 136 T CB 0.766 69.598 68.868 -0.060 0.000 0.986 136 T HN 0.355 nan 8.240 nan 0.000 0.523 137 E N 1.794 121.979 120.200 -0.024 0.000 2.338 137 E HA 0.405 4.754 4.350 -0.002 0.000 0.272 137 E C -0.647 175.923 176.600 -0.049 0.000 1.029 137 E CA -0.394 55.997 56.400 -0.015 0.000 0.872 137 E CB 1.181 30.885 29.700 0.006 0.000 1.015 137 E HN 0.481 nan 8.360 nan 0.000 0.417 138 L N 4.163 125.354 121.223 -0.053 0.000 2.404 138 L HA 0.396 4.735 4.340 -0.002 0.000 0.272 138 L C -1.739 175.052 176.870 -0.131 0.000 0.980 138 L CA -0.627 54.156 54.840 -0.095 0.000 0.836 138 L CB 0.891 42.891 42.059 -0.098 0.000 1.238 138 L HN 0.411 nan 8.230 nan 0.000 0.408 139 I N 7.230 127.672 120.570 -0.214 0.000 2.406 139 I HA 0.518 4.687 4.170 -0.002 0.000 0.290 139 I C -2.159 173.785 176.117 -0.288 0.000 0.999 139 I CA -2.130 58.931 61.300 -0.397 0.000 1.124 139 I CB 1.630 39.322 38.000 -0.514 0.000 1.289 139 I HN 0.401 nan 8.210 nan 0.000 0.441 140 P HA 0.150 nan 4.420 nan 0.000 0.275 140 P C 0.352 177.607 177.300 -0.075 0.000 1.228 140 P CA -0.123 62.903 63.100 -0.123 0.000 0.786 140 P CB 1.847 33.529 31.700 -0.030 0.000 0.927 141 V N 0.689 120.582 119.914 -0.036 0.000 3.125 141 V HA -0.006 4.113 4.120 -0.002 0.000 0.249 141 V C 1.252 177.334 176.094 -0.019 0.000 1.113 141 V CA 0.591 62.879 62.300 -0.021 0.000 1.106 141 V CB -0.784 31.019 31.823 -0.033 0.000 0.768 141 V HN 0.643 nan 8.190 nan 0.000 0.468 142 D N 1.184 121.584 120.400 0.000 0.000 2.525 142 D HA -0.090 4.549 4.640 -0.002 0.000 0.235 142 D C 1.501 177.735 176.300 -0.109 0.000 1.137 142 D CA 0.852 54.811 54.000 -0.067 0.000 0.868 142 D CB 1.465 42.271 40.800 0.009 0.000 1.180 142 D HN 0.347 nan 8.370 nan 0.000 0.465 143 S N 3.136 118.707 115.700 -0.214 0.000 2.402 143 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 143 S C 1.448 175.976 174.600 -0.121 0.000 1.021 143 S CA 0.910 59.000 58.200 -0.184 0.000 0.974 143 S CB -0.036 63.008 63.200 -0.261 0.000 0.800 143 S HN 0.528 nan 8.310 nan 0.000 0.484 144 E N 1.087 121.187 120.200 -0.167 0.000 2.072 144 E HA -0.022 4.327 4.350 -0.002 0.000 0.190 144 E C 1.919 178.507 176.600 -0.020 0.000 0.982 144 E CA 1.546 57.886 56.400 -0.100 0.000 0.803 144 E CB -0.448 29.136 29.700 -0.193 0.000 0.755 144 E HN 0.822 nan 8.360 nan 0.000 0.453 145 H N -0.964 118.174 119.070 0.114 0.000 2.395 145 H HA 0.022 4.577 4.556 -0.002 0.000 0.299 145 H C 2.140 177.624 175.328 0.259 0.000 1.070 145 H CA 1.041 57.242 56.048 0.255 0.000 1.356 145 H CB 0.120 29.991 29.762 0.182 0.000 1.401 145 H HN 0.035 nan 8.280 nan 0.000 0.524 146 S N 0.279 116.095 115.700 0.193 0.000 2.356 146 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 146 S C 2.413 177.035 174.600 0.037 0.000 1.032 146 S CA 0.950 59.190 58.200 0.067 0.000 1.005 146 S CB -0.371 62.801 63.200 -0.046 0.000 0.867 146 S HN 0.513 nan 8.310 nan 0.000 0.449 147 A N 1.305 124.143 122.820 0.029 0.000 1.883 147 A HA -0.052 4.266 4.320 -0.002 0.000 0.217 147 A C 2.110 179.702 177.584 0.014 0.000 1.186 147 A CA 1.717 53.762 52.037 0.012 0.000 0.624 147 A CB -0.855 18.179 19.000 0.056 0.000 0.822 147 A HN 0.622 nan 8.150 nan 0.000 0.444 148 I N -2.005 118.583 120.570 0.029 0.000 2.226 148 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 148 I C 2.315 178.317 176.117 -0.192 0.000 1.100 148 I CA 1.507 62.719 61.300 -0.146 0.000 1.374 148 I CB -0.364 37.473 38.000 -0.272 0.000 1.057 148 I HN 0.443 nan 8.210 nan 0.000 0.413 149 F N 1.712 121.625 119.950 -0.062 0.000 2.120 149 F HA -0.331 4.195 4.527 -0.002 0.000 0.300 149 F C 2.564 178.383 175.800 0.033 0.000 1.095 149 F CA 1.886 59.952 58.000 0.111 0.000 1.249 149 F CB -0.240 38.926 39.000 0.276 0.000 0.995 149 F HN 0.080 nan 8.300 nan 0.000 0.480 150 Q N -0.664 119.253 119.800 0.194 0.000 2.297 150 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 150 Q C 1.692 177.696 176.000 0.007 0.000 0.962 150 Q CA 1.545 57.415 55.803 0.111 0.000 0.879 150 Q CB 0.066 28.804 28.738 -0.001 0.000 0.947 150 Q HN 0.548 nan 8.270 nan 0.000 0.462 151 V N -4.195 115.681 119.914 -0.063 0.000 3.432 151 V HA 0.249 4.368 4.120 -0.002 0.000 0.298 151 V C 0.351 176.365 176.094 -0.134 0.000 1.464 151 V CA -0.597 61.654 62.300 -0.082 0.000 1.046 151 V CB 0.060 31.839 31.823 -0.074 0.000 0.887 151 V HN 0.106 nan 8.190 nan 0.000 0.441 152 M N 3.524 122.999 119.600 -0.209 0.000 2.249 152 M HA 0.362 4.841 4.480 -0.002 0.000 0.340 152 M C -0.014 176.191 176.300 -0.159 0.000 1.166 152 M CA 0.352 55.499 55.300 -0.254 0.000 1.115 152 M CB -0.275 32.082 32.600 -0.404 0.000 1.606 152 M HN 0.787 nan 8.290 nan 0.000 0.448 153 E N 4.658 124.783 120.200 -0.124 0.000 2.413 153 E HA 0.487 4.835 4.350 -0.002 0.000 0.277 153 E C -2.644 173.921 176.600 -0.059 0.000 0.958 153 E CA -1.782 54.571 56.400 -0.079 0.000 0.779 153 E CB 0.606 30.270 29.700 -0.061 0.000 1.278 153 E HN 0.366 nan 8.360 nan 0.000 0.456 154 P HA -0.176 nan 4.420 nan 0.000 0.216 154 P C 0.074 177.361 177.300 -0.020 0.000 1.150 154 P CA 1.314 64.403 63.100 -0.019 0.000 0.837 154 P CB 0.103 31.796 31.700 -0.011 0.000 0.786 155 E N 0.140 120.324 120.200 -0.026 0.000 2.349 155 E HA 0.149 4.498 4.350 -0.002 0.000 0.201 155 E C 0.200 176.780 176.600 -0.034 0.000 1.087 155 E CA -0.434 55.951 56.400 -0.025 0.000 1.128 155 E CB 0.042 29.729 29.700 -0.020 0.000 1.188 155 E HN 0.121 nan 8.360 nan 0.000 0.445 156 V N -1.027 118.861 119.914 -0.044 0.000 2.872 156 V HA -0.002 4.117 4.120 -0.002 0.000 0.307 156 V C 1.179 177.246 176.094 -0.045 0.000 1.072 156 V CA -0.018 62.249 62.300 -0.054 0.000 1.148 156 V CB 1.520 33.298 31.823 -0.075 0.000 0.954 156 V HN 0.150 nan 8.190 nan 0.000 0.490 157 E N 2.245 122.415 120.200 -0.050 0.000 2.075 157 E HA 0.166 4.515 4.350 -0.002 0.000 0.190 157 E C 0.495 177.063 176.600 -0.054 0.000 0.969 157 E CA 0.730 57.102 56.400 -0.046 0.000 0.815 157 E CB 0.312 29.985 29.700 -0.046 0.000 0.776 157 E HN 0.779 nan 8.360 nan 0.000 0.457 158 K N -0.522 119.837 120.400 -0.067 0.000 2.525 158 K HA 0.410 4.729 4.320 -0.002 0.000 0.254 158 K C -1.869 174.679 176.600 -0.087 0.000 0.934 158 K CA -0.684 55.557 56.287 -0.076 0.000 0.802 158 K CB 2.373 34.825 32.500 -0.081 0.000 1.295 158 K HN -0.076 nan 8.250 nan 0.000 0.433 159 V N 3.809 123.675 119.914 -0.081 0.000 2.394 159 V HA 0.464 4.583 4.120 -0.002 0.000 0.282 159 V C -0.643 175.408 176.094 -0.073 0.000 1.031 159 V CA -0.813 61.436 62.300 -0.085 0.000 0.881 159 V CB 1.605 33.386 31.823 -0.070 0.000 0.982 159 V HN 0.474 nan 8.190 nan 0.000 0.451 160 V N 6.957 126.821 119.914 -0.083 0.000 2.384 160 V HA 0.472 4.590 4.120 -0.002 0.000 0.287 160 V C -0.148 175.922 176.094 -0.040 0.000 1.020 160 V CA -0.487 61.767 62.300 -0.077 0.000 0.850 160 V CB 1.489 33.231 31.823 -0.135 0.000 0.987 160 V HN 0.613 nan 8.190 nan 0.000 0.436 161 L N 4.730 125.947 121.223 -0.010 0.000 2.322 161 L HA 0.684 5.023 4.340 -0.002 0.000 0.279 161 L C 0.562 177.443 176.870 0.018 0.000 1.036 161 L CA -0.372 54.473 54.840 0.009 0.000 0.807 161 L CB 2.030 44.099 42.059 0.018 0.000 1.226 161 L HN 0.742 nan 8.230 nan 0.000 0.433 162 T N -0.402 114.184 114.554 0.053 0.000 2.925 162 T HA 0.826 5.175 4.350 -0.002 0.000 0.285 162 T C -0.356 174.382 174.700 0.064 0.000 1.021 162 T CA -0.785 61.375 62.100 0.100 0.000 1.042 162 T CB 2.174 71.148 68.868 0.178 0.000 1.037 162 T HN 0.706 nan 8.240 nan 0.000 0.481 163 A N 1.194 124.033 122.820 0.032 0.000 2.393 163 A HA 0.655 4.973 4.320 -0.002 0.000 0.306 163 A C 1.129 178.716 177.584 0.006 0.000 1.050 163 A CA -0.345 51.669 52.037 -0.039 0.000 0.724 163 A CB 1.444 20.313 19.000 -0.218 0.000 1.248 163 A HN 1.201 nan 8.150 nan 0.000 0.424 164 S N 1.439 117.165 115.700 0.043 0.000 2.419 164 S HA 0.220 4.689 4.470 -0.002 0.000 0.233 164 S C 1.578 176.177 174.600 -0.001 0.000 1.016 164 S CA 1.630 59.858 58.200 0.045 0.000 0.974 164 S CB -0.259 63.013 63.200 0.121 0.000 0.786 164 S HN 2.730 nan 8.310 nan 0.000 0.492 165 G N 0.564 109.331 108.800 -0.055 0.000 2.217 165 G HA2 0.185 4.144 3.960 -0.002 0.000 0.246 165 G HA3 0.185 4.144 3.960 -0.002 0.000 0.246 165 G C 1.205 176.161 174.900 0.094 0.000 0.990 165 G CA 0.299 45.384 45.100 -0.025 0.000 0.627 165 G HN 1.968 nan 8.290 nan 0.000 0.522 166 G N -0.966 107.865 108.800 0.052 0.000 2.796 166 G HA2 0.317 4.276 3.960 -0.002 0.000 0.571 166 G HA3 0.317 4.276 3.960 -0.002 0.000 0.571 166 G C 1.106 175.999 174.900 -0.013 0.000 1.370 166 G CA 1.144 46.272 45.100 0.046 0.000 0.856 166 G HN 1.902 nan 8.290 nan 0.000 0.538 167 A N -0.790 121.978 122.820 -0.088 0.000 2.070 167 A HA 0.211 4.530 4.320 -0.002 0.000 0.220 167 A C 2.138 179.526 177.584 -0.327 0.000 1.159 167 A CA 2.019 53.952 52.037 -0.175 0.000 0.656 167 A CB -0.297 18.574 19.000 -0.216 0.000 0.800 167 A HN 1.156 nan 8.150 nan 0.000 0.453 168 L N -0.326 120.635 121.223 -0.436 0.000 2.872 168 L HA 0.123 4.462 4.340 -0.002 0.000 0.245 168 L C 2.054 178.791 176.870 -0.222 0.000 1.211 168 L CA 0.075 54.491 54.840 -0.707 0.000 1.013 168 L CB -0.237 41.226 42.059 -0.994 0.000 1.326 168 L HN 0.520 nan 8.230 nan 0.000 0.525 169 R N -0.825 119.652 120.500 -0.039 0.000 2.152 169 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 169 R C 0.409 176.779 176.300 0.116 0.000 1.117 169 R CA 1.383 57.539 56.100 0.094 0.000 0.981 169 R CB -0.222 30.148 30.300 0.116 0.000 0.870 169 R HN 0.212 nan 8.270 nan 0.000 0.451 170 D N -0.692 119.806 120.400 0.163 0.000 2.349 170 D HA 0.043 4.682 4.640 -0.002 0.000 0.214 170 D C -0.443 176.008 176.300 0.250 0.000 1.063 170 D CA 0.105 54.211 54.000 0.177 0.000 0.847 170 D CB 0.011 40.898 40.800 0.144 0.000 0.933 170 D HN 0.123 nan 8.370 nan 0.000 0.513 171 W N 2.042 123.314 121.300 -0.046 0.000 2.202 171 W HA 0.237 4.896 4.660 -0.003 0.000 0.332 171 W C 1.143 177.632 176.519 -0.051 0.000 1.263 171 W CA -0.692 56.620 57.345 -0.055 0.000 1.223 171 W CB 0.439 29.850 29.460 -0.082 0.000 1.128 171 W HN -0.400 nan 8.180 nan 0.000 0.573 172 K N 2.719 123.187 120.400 0.112 0.000 2.448 172 K HA 0.012 4.330 4.320 -0.002 0.000 0.278 172 K C 1.245 177.904 176.600 0.098 0.000 1.009 172 K CA -0.099 56.224 56.287 0.060 0.000 0.995 172 K CB 0.473 32.971 32.500 -0.004 0.000 0.917 172 K HN 0.451 nan 8.250 nan 0.000 0.481 173 I N 1.646 122.249 120.570 0.055 0.000 2.399 173 I HA -0.341 3.828 4.170 -0.002 0.000 0.254 173 I C 2.053 178.210 176.117 0.067 0.000 1.146 173 I CA 1.367 62.692 61.300 0.042 0.000 1.412 173 I CB -0.334 37.670 38.000 0.007 0.000 1.076 173 I HN 0.614 nan 8.210 nan 0.000 0.432 174 S N 0.107 115.844 115.700 0.061 0.000 2.446 174 S HA 0.009 4.478 4.470 -0.002 0.000 0.225 174 S C 1.882 176.539 174.600 0.095 0.000 1.016 174 S CA 0.203 58.441 58.200 0.064 0.000 0.943 174 S CB -0.061 63.160 63.200 0.035 0.000 0.786 174 S HN 0.278 nan 8.310 nan 0.000 0.508 175 K N 1.641 122.112 120.400 0.118 0.000 2.167 175 K HA 0.291 4.610 4.320 -0.002 0.000 0.203 175 K C 1.909 178.724 176.600 0.359 0.000 1.052 175 K CA 0.518 56.916 56.287 0.185 0.000 0.956 175 K CB -0.695 31.838 32.500 0.056 0.000 0.735 175 K HN 0.426 nan 8.250 nan 0.000 0.451 176 I N 1.412 122.176 120.570 0.324 0.000 2.163 176 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 176 I C 2.120 178.384 176.117 0.246 0.000 1.085 176 I CA 1.640 63.064 61.300 0.206 0.000 1.347 176 I CB -0.309 37.749 38.000 0.098 0.000 1.044 176 I HN 0.185 nan 8.210 nan 0.000 0.408 177 D N 0.636 121.174 120.400 0.230 0.000 2.158 177 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 177 D C 2.114 178.554 176.300 0.232 0.000 0.995 177 D CA 1.346 55.484 54.000 0.230 0.000 0.846 177 D CB 0.078 40.978 40.800 0.166 0.000 0.941 177 D HN 0.165 nan 8.370 nan 0.000 0.456 178 R N -0.333 120.301 120.500 0.223 0.000 2.359 178 R HA 0.377 4.715 4.340 -0.002 0.000 0.231 178 R C 0.206 176.660 176.300 0.256 0.000 0.913 178 R CA -0.129 56.098 56.100 0.212 0.000 1.075 178 R CB 0.570 30.968 30.300 0.164 0.000 1.087 178 R HN 0.073 nan 8.270 nan 0.000 0.515 179 A N 1.523 124.503 122.820 0.267 0.000 2.466 179 A HA 0.192 4.511 4.320 -0.002 0.000 0.238 179 A C 0.047 177.837 177.584 0.344 0.000 1.074 179 A CA 0.210 52.368 52.037 0.201 0.000 0.774 179 A CB 0.324 19.174 19.000 -0.249 0.000 1.015 179 A HN 0.195 nan 8.150 nan 0.000 0.498 180 R N 1.322 121.986 120.500 0.273 0.000 2.856 180 R HA 0.474 4.813 4.340 -0.002 0.000 0.258 180 R C -2.037 174.364 176.300 0.168 0.000 1.066 180 R CA -1.682 54.551 56.100 0.223 0.000 1.045 180 R CB 0.455 30.808 30.300 0.088 0.000 1.178 180 R HN 0.378 nan 8.270 nan 0.000 0.499 181 P HA -0.171 nan 4.420 nan 0.000 0.218 181 P C 0.048 177.327 177.300 -0.034 0.000 1.148 181 P CA 1.339 64.300 63.100 -0.231 0.000 0.822 181 P CB 0.253 31.682 31.700 -0.452 0.000 0.784 182 E N -0.749 119.434 120.200 -0.029 0.000 2.268 182 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 182 E C 1.318 177.924 176.600 0.010 0.000 0.995 182 E CA 0.762 57.160 56.400 -0.004 0.000 0.836 182 E CB -0.388 29.319 29.700 0.011 0.000 0.763 182 E HN 0.359 nan 8.360 nan 0.000 0.491 183 D N -0.002 120.412 120.400 0.023 0.000 2.194 183 D HA -0.072 4.566 4.640 -0.002 0.000 0.204 183 D C 1.952 178.159 176.300 -0.155 0.000 0.964 183 D CA 0.708 54.698 54.000 -0.017 0.000 0.846 183 D CB 0.263 41.037 40.800 -0.042 0.000 0.962 183 D HN 0.054 nan 8.370 nan 0.000 0.490 184 V N 0.896 120.746 119.914 -0.108 0.000 2.500 184 V HA -0.021 4.098 4.120 -0.002 0.000 0.243 184 V C 1.809 177.860 176.094 -0.072 0.000 1.039 184 V CA 0.503 62.728 62.300 -0.125 0.000 1.053 184 V CB -0.028 31.820 31.823 0.041 0.000 0.695 184 V HN 0.128 nan 8.190 nan 0.000 0.463 185 L N 1.192 122.395 121.223 -0.034 0.000 2.912 185 L HA 0.129 4.468 4.340 -0.002 0.000 0.246 185 L C 0.011 176.736 176.870 -0.241 0.000 1.371 185 L CA 0.324 55.133 54.840 -0.052 0.000 1.196 185 L CB -0.653 41.413 42.059 0.012 0.000 1.596 185 L HN 0.161 nan 8.230 nan 0.000 0.429 186 K N -0.397 119.796 120.400 -0.344 0.000 2.395 186 K HA 0.465 4.783 4.320 -0.002 0.000 0.247 186 K C -0.666 175.639 176.600 -0.490 0.000 0.973 186 K CA -0.596 55.294 56.287 -0.663 0.000 0.828 186 K CB 1.327 33.649 32.500 -0.297 0.000 1.272 186 K HN 0.049 nan 8.250 nan 0.000 0.439 187 H N 2.301 121.395 119.070 0.041 0.000 2.725 187 H HA 0.206 4.760 4.556 -0.002 0.000 0.283 187 H C -1.853 173.499 175.328 0.040 0.000 1.110 187 H CA -1.777 54.302 56.048 0.052 0.000 1.289 187 H CB 0.709 30.504 29.762 0.056 0.000 1.400 187 H HN 0.499 nan 8.280 nan 0.000 0.493 188 P HA -0.104 nan 4.420 nan 0.000 0.215 188 P C 1.268 178.600 177.300 0.053 0.000 1.157 188 P CA 1.029 64.169 63.100 0.067 0.000 0.856 188 P CB 0.629 32.358 31.700 0.049 0.000 0.786 189 V N -7.238 112.724 119.914 0.080 0.000 3.193 189 V HA 0.407 4.526 4.120 -0.002 0.000 0.237 189 V C 0.123 176.148 176.094 -0.116 0.000 1.447 189 V CA -0.501 61.781 62.300 -0.030 0.000 1.227 189 V CB -0.354 31.455 31.823 -0.024 0.000 1.040 189 V HN -0.068 nan 8.190 nan 0.000 0.458 190 W N 1.302 122.636 121.300 0.058 0.000 2.627 190 W HA 0.607 5.266 4.660 -0.001 0.000 0.339 190 W C 0.041 176.592 176.519 0.053 0.000 1.058 190 W CA -0.495 56.879 57.345 0.048 0.000 1.223 190 W CB 1.258 30.741 29.460 0.038 0.000 1.389 190 W HN -0.025 nan 8.180 nan 0.000 0.541 191 N N 4.638 123.530 118.700 0.320 0.000 2.511 191 N HA 0.492 5.230 4.740 -0.002 0.000 0.249 191 N C -0.753 174.874 175.510 0.194 0.000 0.971 191 N CA -0.031 53.120 53.050 0.168 0.000 0.938 191 N CB 0.449 38.969 38.487 0.055 0.000 1.131 191 N HN 0.508 nan 8.380 nan 0.000 0.505 192 M N -0.036 119.660 119.600 0.159 0.000 3.331 192 M HA 0.486 4.964 4.480 -0.002 0.000 0.281 192 M C 0.094 176.458 176.300 0.107 0.000 1.338 192 M CA -1.009 54.363 55.300 0.121 0.000 0.827 192 M CB 0.401 33.063 32.600 0.102 0.000 1.674 192 M HN 0.153 nan 8.290 nan 0.000 0.477 193 G N -0.252 108.599 108.800 0.084 0.000 2.683 193 G HA2 0.465 4.424 3.960 -0.002 0.000 0.260 193 G HA3 0.465 4.424 3.960 -0.002 0.000 0.260 193 G C 0.732 175.693 174.900 0.101 0.000 1.238 193 G CA -0.028 45.123 45.100 0.084 0.000 0.934 193 G HN 0.940 nan 8.290 nan 0.000 0.534 194 A N -0.570 122.308 122.820 0.096 0.000 1.930 194 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 194 A C 2.367 180.021 177.584 0.117 0.000 1.175 194 A CA 1.639 53.740 52.037 0.107 0.000 0.627 194 A CB -0.382 18.672 19.000 0.090 0.000 0.815 194 A HN 0.603 nan 8.150 nan 0.000 0.443 195 R N -0.174 120.387 120.500 0.101 0.000 2.073 195 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 195 R C 1.834 178.198 176.300 0.107 0.000 1.134 195 R CA 1.758 57.921 56.100 0.105 0.000 0.952 195 R CB -0.295 30.057 30.300 0.087 0.000 0.850 195 R HN 0.486 nan 8.270 nan 0.000 0.433 196 I N 0.462 121.087 120.570 0.091 0.000 2.353 196 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 196 I C 2.065 178.231 176.117 0.083 0.000 1.119 196 I CA 1.230 62.576 61.300 0.076 0.000 1.417 196 I CB -1.471 36.553 38.000 0.040 0.000 1.078 196 I HN 0.165 nan 8.210 nan 0.000 0.421 197 T N 1.468 116.085 114.554 0.106 0.000 2.746 197 T HA -0.092 4.256 4.350 -0.002 0.000 0.267 197 T C 2.225 176.999 174.700 0.124 0.000 1.039 197 T CA 1.221 63.392 62.100 0.118 0.000 1.142 197 T CB -0.364 68.585 68.868 0.135 0.000 0.866 197 T HN 0.121 nan 8.240 nan 0.000 0.444 198 V N 1.952 121.958 119.914 0.154 0.000 2.307 198 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 198 V C 2.350 178.521 176.094 0.130 0.000 1.045 198 V CA 1.641 64.056 62.300 0.191 0.000 1.024 198 V CB -0.582 31.385 31.823 0.239 0.000 0.651 198 V HN 0.372 nan 8.190 nan 0.000 0.449 199 D N -0.156 120.296 120.400 0.086 0.000 2.182 199 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 199 D C 2.379 178.697 176.300 0.030 0.000 0.986 199 D CA 1.704 55.724 54.000 0.033 0.000 0.847 199 D CB -0.231 40.602 40.800 0.056 0.000 0.942 199 D HN 0.432 nan 8.370 nan 0.000 0.467 200 S N -0.366 115.364 115.700 0.050 0.000 2.402 200 S HA -0.059 4.410 4.470 -0.002 0.000 0.229 200 S C 1.925 176.570 174.600 0.075 0.000 1.021 200 S CA 1.189 59.409 58.200 0.032 0.000 0.974 200 S CB 0.005 63.230 63.200 0.042 0.000 0.800 200 S HN 0.235 nan 8.310 nan 0.000 0.484 201 A N 0.655 123.556 122.820 0.134 0.000 1.970 201 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 201 A C 2.306 180.139 177.584 0.416 0.000 1.170 201 A CA 1.747 53.901 52.037 0.195 0.000 0.645 201 A CB -1.043 18.016 19.000 0.099 0.000 0.816 201 A HN 0.726 nan 8.150 nan 0.000 0.447 202 T N -4.731 110.025 114.554 0.338 0.000 3.065 202 T HA 0.226 4.575 4.350 -0.002 0.000 0.252 202 T C 0.924 175.783 174.700 0.265 0.000 1.099 202 T CA 0.714 62.973 62.100 0.264 0.000 1.063 202 T CB -0.414 68.444 68.868 -0.017 0.000 0.948 202 T HN 0.372 nan 8.240 nan 0.000 0.506 203 M N 0.052 119.721 119.600 0.114 0.000 2.811 203 M HA -0.217 4.262 4.480 -0.002 0.000 0.183 203 M C 1.004 177.310 176.300 0.009 0.000 0.618 203 M CA 0.170 55.418 55.300 -0.087 0.000 0.633 203 M CB -1.765 30.564 32.600 -0.451 0.000 2.305 203 M HN 0.227 nan 8.290 nan 0.000 0.472 204 V N 0.687 120.584 119.914 -0.028 0.000 2.594 204 V HA -0.288 3.831 4.120 -0.002 0.000 0.253 204 V C 1.931 177.785 176.094 -0.400 0.000 1.069 204 V CA 2.629 64.810 62.300 -0.198 0.000 1.082 204 V CB -0.857 30.735 31.823 -0.385 0.000 0.680 204 V HN 0.833 nan 8.190 nan 0.000 0.469 205 N N 0.087 118.677 118.700 -0.182 0.000 2.069 205 N HA -0.244 4.495 4.740 -0.002 0.000 0.191 205 N C 1.831 177.352 175.510 0.018 0.000 1.031 205 N CA 1.233 54.258 53.050 -0.041 0.000 0.852 205 N CB -0.250 38.243 38.487 0.009 0.000 1.018 205 N HN 0.213 nan 8.380 nan 0.000 0.423 206 K N 0.562 120.951 120.400 -0.017 0.000 2.097 206 K HA 0.035 4.354 4.320 -0.002 0.000 0.205 206 K C 2.240 178.994 176.600 0.256 0.000 1.050 206 K CA 1.108 57.420 56.287 0.043 0.000 0.938 206 K CB -0.616 31.765 32.500 -0.197 0.000 0.718 206 K HN 0.406 nan 8.250 nan 0.000 0.442 207 A N 0.737 123.735 122.820 0.296 0.000 1.908 207 A HA -0.125 4.193 4.320 -0.002 0.000 0.218 207 A C 2.175 179.873 177.584 0.190 0.000 1.181 207 A CA 1.247 53.383 52.037 0.165 0.000 0.627 207 A CB -0.855 18.162 19.000 0.027 0.000 0.818 207 A HN 0.265 nan 8.150 nan 0.000 0.445 208 F N 0.012 120.105 119.950 0.239 0.000 2.095 208 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 208 F C 2.584 178.489 175.800 0.176 0.000 1.104 208 F CA 1.330 59.445 58.000 0.192 0.000 1.232 208 F CB -0.296 38.805 39.000 0.169 0.000 0.987 208 F HN 0.299 nan 8.300 nan 0.000 0.475 209 E N 0.124 120.543 120.200 0.366 0.000 2.153 209 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 209 E C 2.258 179.086 176.600 0.380 0.000 0.988 209 E CA 1.174 57.784 56.400 0.350 0.000 0.811 209 E CB -0.228 29.537 29.700 0.107 0.000 0.746 209 E HN 0.223 nan 8.360 nan 0.000 0.466 210 V N 1.448 121.524 119.914 0.271 0.000 2.307 210 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 210 V C 2.300 178.514 176.094 0.199 0.000 1.045 210 V CA 1.456 63.888 62.300 0.220 0.000 1.024 210 V CB -0.393 31.534 31.823 0.174 0.000 0.651 210 V HN 0.260 nan 8.190 nan 0.000 0.449 211 L N -0.384 120.945 121.223 0.176 0.000 2.017 211 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 211 L C 2.595 179.521 176.870 0.094 0.000 1.073 211 L CA 1.797 56.708 54.840 0.119 0.000 0.745 211 L CB -0.706 41.418 42.059 0.109 0.000 0.894 211 L HN 0.388 nan 8.230 nan 0.000 0.432 212 E N 0.191 120.454 120.200 0.104 0.000 2.085 212 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 212 E C 2.301 178.778 176.600 -0.205 0.000 0.994 212 E CA 1.238 57.599 56.400 -0.065 0.000 0.801 212 E CB -0.225 29.429 29.700 -0.077 0.000 0.743 212 E HN 0.517 nan 8.360 nan 0.000 0.453 213 A N 1.141 123.954 122.820 -0.012 0.000 1.883 213 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 213 A C 2.185 179.843 177.584 0.123 0.000 1.186 213 A CA 1.661 53.776 52.037 0.131 0.000 0.624 213 A CB -0.542 18.694 19.000 0.393 0.000 0.822 213 A HN 0.147 nan 8.150 nan 0.000 0.444 214 M N -0.678 118.989 119.600 0.112 0.000 2.108 214 M HA -0.184 4.294 4.480 -0.002 0.000 0.261 214 M C 2.077 178.403 176.300 0.044 0.000 1.066 214 M CA 1.613 56.973 55.300 0.100 0.000 1.107 214 M CB -0.380 32.283 32.600 0.105 0.000 1.356 214 M HN 0.402 nan 8.290 nan 0.000 0.406 215 E N 0.308 120.502 120.200 -0.011 0.000 2.046 215 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 215 E C 2.138 178.648 176.600 -0.150 0.000 0.982 215 E CA 1.210 57.586 56.400 -0.041 0.000 0.800 215 E CB -0.414 29.267 29.700 -0.030 0.000 0.756 215 E HN 0.532 nan 8.360 nan 0.000 0.449 216 L N -0.381 120.633 121.223 -0.348 0.000 2.093 216 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 216 L C 1.794 178.316 176.870 -0.579 0.000 1.085 216 L CA 1.080 55.540 54.840 -0.634 0.000 0.755 216 L CB -0.163 41.162 42.059 -1.223 0.000 0.904 216 L HN 0.054 nan 8.230 nan 0.000 0.435 217 F N -1.298 118.653 119.950 0.001 0.000 2.682 217 F HA 0.180 4.706 4.527 -0.002 0.000 0.308 217 F C 0.592 176.395 175.800 0.006 0.000 1.093 217 F CA -0.865 57.139 58.000 0.006 0.000 1.244 217 F CB -0.197 38.810 39.000 0.012 0.000 1.052 217 F HN -0.052 nan 8.300 nan 0.000 0.573 218 E N 1.304 121.573 120.200 0.114 0.000 2.252 218 E HA -0.209 4.139 4.350 -0.002 0.000 0.218 218 E C -0.835 175.825 176.600 0.099 0.000 1.253 218 E CA 0.103 56.555 56.400 0.086 0.000 0.705 218 E CB -1.615 28.124 29.700 0.063 0.000 1.172 218 E HN 0.342 nan 8.360 nan 0.000 0.369 219 L N 0.863 122.156 121.223 0.118 0.000 2.325 219 L HA 0.521 4.860 4.340 -0.002 0.000 0.278 219 L C -1.750 175.173 176.870 0.089 0.000 1.023 219 L CA -2.221 52.678 54.840 0.099 0.000 0.811 219 L CB 0.806 42.935 42.059 0.116 0.000 1.249 219 L HN -0.086 nan 8.230 nan 0.000 0.431 220 P HA -0.036 nan 4.420 nan 0.000 0.271 220 P C 0.561 177.930 177.300 0.115 0.000 1.218 220 P CA -0.238 62.917 63.100 0.092 0.000 0.780 220 P CB 0.632 32.373 31.700 0.068 0.000 0.901 221 F N 2.555 122.499 119.950 -0.010 0.000 2.154 221 F HA -0.233 4.293 4.527 -0.002 0.000 0.301 221 F C 1.644 177.437 175.800 -0.013 0.000 1.087 221 F CA 1.887 59.874 58.000 -0.022 0.000 1.274 221 F CB -0.367 38.602 39.000 -0.051 0.000 1.009 221 F HN 0.263 nan 8.300 nan 0.000 0.485 222 E N 0.174 120.380 120.200 0.011 0.000 2.409 222 E HA -0.119 4.230 4.350 -0.002 0.000 0.198 222 E C 1.631 178.160 176.600 -0.119 0.000 1.024 222 E CA 0.865 57.215 56.400 -0.084 0.000 0.861 222 E CB -0.254 29.462 29.700 0.028 0.000 0.788 222 E HN 0.404 nan 8.360 nan 0.000 0.521 223 K N -0.061 120.285 120.400 -0.090 0.000 2.404 223 K HA 0.212 4.531 4.320 -0.002 0.000 0.194 223 K C -0.138 176.404 176.600 -0.097 0.000 1.023 223 K CA 0.012 56.255 56.287 -0.073 0.000 1.094 223 K CB 0.446 32.927 32.500 -0.030 0.000 0.841 223 K HN 0.112 nan 8.250 nan 0.000 0.523 224 I N 0.699 121.171 120.570 -0.164 0.000 2.412 224 I HA 0.222 4.391 4.170 -0.002 0.000 0.296 224 I C -0.416 175.595 176.117 -0.177 0.000 0.987 224 I CA -0.679 60.536 61.300 -0.141 0.000 1.180 224 I CB 1.812 39.746 38.000 -0.110 0.000 1.340 224 I HN -0.073 nan 8.210 nan 0.000 0.455 225 E N 4.166 124.307 120.200 -0.099 0.000 2.248 225 E HA 0.593 4.942 4.350 -0.002 0.000 0.267 225 E C -1.639 174.945 176.600 -0.026 0.000 0.877 225 E CA -0.668 55.689 56.400 -0.071 0.000 0.759 225 E CB 2.603 32.262 29.700 -0.068 0.000 1.182 225 E HN 0.294 nan 8.360 nan 0.000 0.418 226 V N 4.434 124.353 119.914 0.009 0.000 2.459 226 V HA 0.444 4.563 4.120 -0.002 0.000 0.295 226 V C -0.405 175.674 176.094 -0.025 0.000 1.029 226 V CA -0.780 61.508 62.300 -0.020 0.000 0.874 226 V CB 1.613 33.392 31.823 -0.074 0.000 0.985 226 V HN 0.525 nan 8.190 nan 0.000 0.438 227 K N 4.492 124.894 120.400 0.004 0.000 2.324 227 K HA 0.590 4.909 4.320 -0.002 0.000 0.253 227 K C -0.745 175.892 176.600 0.062 0.000 0.932 227 K CA -0.656 55.678 56.287 0.078 0.000 0.799 227 K CB 2.880 35.509 32.500 0.215 0.000 1.154 227 K HN 0.512 nan 8.250 nan 0.000 0.425 228 I N 2.605 123.194 120.570 0.032 0.000 2.533 228 I HA -0.054 4.115 4.170 -0.002 0.000 0.284 228 I C 0.137 176.301 176.117 0.078 0.000 1.109 228 I CA 0.137 61.445 61.300 0.013 0.000 1.412 228 I CB 0.113 38.102 38.000 -0.018 0.000 1.396 228 I HN 0.480 nan 8.210 nan 0.000 0.543 229 H N 6.385 125.410 119.070 -0.075 0.000 2.854 229 H HA 0.282 4.836 4.556 -0.003 0.000 0.275 229 H C 0.777 176.017 175.328 -0.147 0.000 1.198 229 H CA -0.999 54.933 56.048 -0.193 0.000 1.489 229 H CB 0.584 30.246 29.762 -0.166 0.000 1.519 229 H HN 0.574 nan 8.280 nan 0.000 0.503 230 R N 2.042 122.334 120.500 -0.346 0.000 2.189 230 R HA -0.079 4.260 4.340 -0.002 0.000 0.223 230 R C 0.194 176.272 176.300 -0.371 0.000 1.092 230 R CA 1.576 57.514 56.100 -0.270 0.000 0.989 230 R CB 0.133 30.347 30.300 -0.143 0.000 0.876 230 R HN 0.373 nan 8.270 nan 0.000 0.457 231 E N 0.635 120.443 120.200 -0.652 0.000 2.274 231 E HA 0.060 4.409 4.350 -0.002 0.000 0.194 231 E C 1.200 177.551 176.600 -0.414 0.000 0.996 231 E CA 1.015 57.123 56.400 -0.487 0.000 0.840 231 E CB -0.083 29.378 29.700 -0.399 0.000 0.772 231 E HN 0.617 nan 8.360 nan 0.000 0.491 232 G N 0.417 108.898 108.800 -0.532 0.000 2.225 232 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.267 232 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.267 232 G C 0.695 175.523 174.900 -0.120 0.000 1.024 232 G CA 0.809 45.835 45.100 -0.123 0.000 0.784 232 G HN 0.304 nan 8.290 nan 0.000 0.507 233 L N -1.079 120.110 121.223 -0.057 0.000 2.221 233 L HA 0.183 4.522 4.340 -0.002 0.000 0.202 233 L C 1.512 178.153 176.870 -0.382 0.000 1.074 233 L CA 0.327 55.052 54.840 -0.192 0.000 0.795 233 L CB -0.066 41.975 42.059 -0.031 0.000 0.960 233 L HN 0.134 nan 8.230 nan 0.000 0.458 234 V N 0.194 120.033 119.914 -0.124 0.000 2.455 234 V HA -0.031 4.088 4.120 -0.002 0.000 0.273 234 V C 0.635 176.594 176.094 -0.225 0.000 1.045 234 V CA 0.122 62.272 62.300 -0.251 0.000 0.976 234 V CB 0.800 32.477 31.823 -0.243 0.000 0.993 234 V HN 0.308 nan 8.190 nan 0.000 0.475 235 H N 2.509 121.597 119.070 0.030 0.000 2.622 235 H HA 0.506 5.061 4.556 -0.001 0.000 0.269 235 H C 0.912 176.249 175.328 0.014 0.000 0.977 235 H CA 0.491 56.574 56.048 0.060 0.000 1.179 235 H CB 1.011 30.814 29.762 0.069 0.000 1.458 235 H HN 0.805 nan 8.280 nan 0.000 0.531 236 G N -0.508 108.329 108.800 0.062 0.000 2.377 236 G HA2 0.546 4.505 3.960 -0.002 0.000 0.297 236 G HA3 0.546 4.505 3.960 -0.002 0.000 0.297 236 G C -1.874 172.997 174.900 -0.049 0.000 1.547 236 G CA -0.125 44.979 45.100 0.008 0.000 0.833 236 G HN 0.293 nan 8.290 nan 0.000 0.583 237 A N -0.681 122.089 122.820 -0.084 0.000 2.572 237 A HA 0.975 5.294 4.320 -0.002 0.000 0.295 237 A C -0.569 176.941 177.584 -0.124 0.000 1.072 237 A CA -0.138 51.828 52.037 -0.118 0.000 0.691 237 A CB 1.791 20.684 19.000 -0.178 0.000 1.291 237 A HN 2.325 nan 8.150 nan 0.000 0.404 238 V N -0.327 119.514 119.914 -0.122 0.000 2.540 238 V HA 0.820 4.938 4.120 -0.002 0.000 0.302 238 V C -0.566 175.462 176.094 -0.111 0.000 1.035 238 V CA -0.752 61.476 62.300 -0.120 0.000 0.873 238 V CB 1.178 32.926 31.823 -0.126 0.000 0.992 238 V HN 0.741 nan 8.190 nan 0.000 0.428 239 V N 6.372 126.222 119.914 -0.106 0.000 2.383 239 V HA 0.464 4.582 4.120 -0.002 0.000 0.275 239 V C 0.194 176.243 176.094 -0.075 0.000 1.036 239 V CA -0.269 61.973 62.300 -0.096 0.000 0.889 239 V CB 1.033 32.795 31.823 -0.101 0.000 0.985 239 V HN 0.822 nan 8.190 nan 0.000 0.459 240 L N 7.016 128.200 121.223 -0.065 0.000 2.375 240 L HA 0.452 4.791 4.340 -0.002 0.000 0.268 240 L C -1.290 175.555 176.870 -0.043 0.000 1.058 240 L CA -1.641 53.168 54.840 -0.052 0.000 0.803 240 L CB 1.374 43.405 42.059 -0.047 0.000 1.212 240 L HN 0.391 nan 8.230 nan 0.000 0.451 241 P HA -0.096 nan 4.420 nan 0.000 0.230 241 P C 0.280 177.565 177.300 -0.026 0.000 1.158 241 P CA 0.703 63.786 63.100 -0.029 0.000 0.769 241 P CB -0.021 31.664 31.700 -0.024 0.000 0.807 242 D N -1.751 118.633 120.400 -0.026 0.000 2.354 242 D HA 0.113 4.752 4.640 -0.002 0.000 0.209 242 D C 1.522 177.808 176.300 -0.023 0.000 1.015 242 D CA 0.768 54.755 54.000 -0.022 0.000 0.867 242 D CB -0.582 40.207 40.800 -0.019 0.000 0.933 242 D HN 0.234 nan 8.370 nan 0.000 0.520 243 G N -0.266 108.516 108.800 -0.029 0.000 2.284 243 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.201 243 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.201 243 G C -0.076 174.803 174.900 -0.035 0.000 0.998 243 G CA -0.311 44.771 45.100 -0.030 0.000 0.651 243 G HN 0.429 nan 8.290 nan 0.000 0.489 244 N N -0.209 118.470 118.700 -0.035 0.000 2.525 244 N HA 0.507 5.246 4.740 -0.002 0.000 0.271 244 N C -0.476 175.003 175.510 -0.052 0.000 1.194 244 N CA 0.180 53.207 53.050 -0.037 0.000 0.964 244 N CB 1.761 40.229 38.487 -0.032 0.000 1.126 244 N HN 0.113 nan 8.380 nan 0.000 0.452 245 V N 2.033 121.912 119.914 -0.058 0.000 2.577 245 V HA 0.300 4.419 4.120 -0.002 0.000 0.303 245 V C -0.506 175.547 176.094 -0.068 0.000 1.042 245 V CA -0.823 61.429 62.300 -0.079 0.000 0.872 245 V CB 1.693 33.453 31.823 -0.106 0.000 0.998 245 V HN 0.587 nan 8.190 nan 0.000 0.423 246 K N 5.626 125.982 120.400 -0.072 0.000 2.240 246 K HA 0.731 5.050 4.320 -0.002 0.000 0.271 246 K C -0.899 175.658 176.600 -0.072 0.000 1.018 246 K CA -0.369 55.882 56.287 -0.060 0.000 0.874 246 K CB 1.764 34.231 32.500 -0.055 0.000 1.098 246 K HN 0.565 nan 8.250 nan 0.000 0.458 247 M N 2.245 121.810 119.600 -0.058 0.000 2.535 247 M HA 0.386 4.864 4.480 -0.002 0.000 0.314 247 M C -0.828 175.444 176.300 -0.046 0.000 1.153 247 M CA -1.215 54.048 55.300 -0.063 0.000 0.924 247 M CB 2.404 34.968 32.600 -0.059 0.000 1.710 247 M HN 0.186 nan 8.290 nan 0.000 0.451 248 V N 3.075 122.961 119.914 -0.048 0.000 2.409 248 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 248 V C -0.527 175.521 176.094 -0.076 0.000 1.020 248 V CA -0.714 61.561 62.300 -0.041 0.000 0.848 248 V CB 1.811 33.624 31.823 -0.018 0.000 0.990 248 V HN 0.620 nan 8.190 nan 0.000 0.430 249 V N 4.407 124.246 119.914 -0.124 0.000 2.628 249 V HA 0.910 5.029 4.120 -0.002 0.000 0.306 249 V C -0.016 175.853 176.094 -0.375 0.000 1.045 249 V CA -0.050 62.085 62.300 -0.276 0.000 0.905 249 V CB 2.117 33.788 31.823 -0.254 0.000 0.997 249 V HN 1.079 nan 8.190 nan 0.000 0.436 250 S N 4.961 120.366 115.700 -0.491 0.000 2.595 250 S HA 0.652 5.121 4.470 -0.002 0.000 0.270 250 S C -3.371 171.037 174.600 -0.320 0.000 1.145 250 S CA -1.208 56.730 58.200 -0.436 0.000 0.825 250 S CB 2.047 65.224 63.200 -0.038 0.000 1.107 250 S HN 0.398 nan 8.310 nan 0.000 0.461 251 P HA 0.259 nan 4.420 nan 0.000 0.269 251 P C -2.460 174.806 177.300 -0.056 0.000 1.215 251 P CA -1.090 61.983 63.100 -0.045 0.000 0.780 251 P CB -0.203 31.526 31.700 0.048 0.000 0.898 252 P HA 0.107 nan 4.420 nan 0.000 0.237 252 P C -0.912 175.955 177.300 -0.721 0.000 1.788 252 P CA 0.497 63.081 63.100 -0.859 0.000 1.061 252 P CB -0.231 30.764 31.700 -1.175 0.000 1.967 253 D N 2.459 122.721 120.400 -0.229 0.000 2.542 253 D HA 0.188 4.827 4.640 -0.002 0.000 0.252 253 D C 1.215 177.617 176.300 0.170 0.000 1.222 253 D CA -0.517 53.483 54.000 0.001 0.000 0.895 253 D CB 1.235 42.033 40.800 -0.002 0.000 1.207 253 D HN -0.178 nan 8.370 nan 0.000 0.558 254 M N 2.631 122.406 119.600 0.291 0.000 2.358 254 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 254 M C 1.635 178.009 176.300 0.123 0.000 1.064 254 M CA 0.964 56.394 55.300 0.217 0.000 1.093 254 M CB -0.476 32.228 32.600 0.174 0.000 1.401 254 M HN 0.441 nan 8.290 nan 0.000 0.440 255 R N -0.216 120.349 120.500 0.109 0.000 2.159 255 R HA -0.095 4.244 4.340 -0.002 0.000 0.237 255 R C 2.078 178.439 176.300 0.102 0.000 1.131 255 R CA 1.024 57.181 56.100 0.095 0.000 0.982 255 R CB -0.430 29.919 30.300 0.082 0.000 0.868 255 R HN 0.355 nan 8.270 nan 0.000 0.453 256 I N 1.160 121.786 120.570 0.094 0.000 2.090 256 I HA -0.209 3.960 4.170 -0.002 0.000 0.236 256 I C -0.733 175.458 176.117 0.122 0.000 1.064 256 I CA 1.259 62.615 61.300 0.094 0.000 1.324 256 I CB -1.092 36.946 38.000 0.063 0.000 1.044 256 I HN 0.092 nan 8.210 nan 0.000 0.399 257 P HA -0.123 nan 4.420 nan 0.000 0.218 257 P C 1.894 179.274 177.300 0.134 0.000 1.149 257 P CA 1.602 64.761 63.100 0.098 0.000 0.817 257 P CB -0.082 31.632 31.700 0.023 0.000 0.785 258 I N 0.898 121.531 120.570 0.104 0.000 2.163 258 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 258 I C 2.736 178.945 176.117 0.153 0.000 1.085 258 I CA 2.225 63.582 61.300 0.096 0.000 1.347 258 I CB -0.807 37.240 38.000 0.078 0.000 1.044 258 I HN 0.081 nan 8.210 nan 0.000 0.408 259 S N 0.075 115.898 115.700 0.204 0.000 2.383 259 S HA -0.280 4.189 4.470 -0.002 0.000 0.227 259 S C 2.143 176.955 174.600 0.353 0.000 1.026 259 S CA 1.012 59.398 58.200 0.311 0.000 0.981 259 S CB -0.965 62.368 63.200 0.222 0.000 0.818 259 S HN 0.528 nan 8.310 nan 0.000 0.472 260 Y N 2.627 123.025 120.300 0.164 0.000 2.128 260 Y HA -0.031 4.518 4.550 -0.002 0.000 0.284 260 Y C 2.681 178.664 175.900 0.138 0.000 1.154 260 Y CA 1.330 59.528 58.100 0.163 0.000 1.149 260 Y CB -0.964 37.564 38.460 0.113 0.000 0.976 260 Y HN 0.355 nan 8.280 nan 0.000 0.505 261 A N 0.124 123.014 122.820 0.117 0.000 1.902 261 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 261 A C 2.293 179.829 177.584 -0.080 0.000 1.181 261 A CA 1.776 53.775 52.037 -0.063 0.000 0.623 261 A CB -1.099 17.867 19.000 -0.056 0.000 0.818 261 A HN 0.558 nan 8.150 nan 0.000 0.443 262 L N -2.432 118.767 121.223 -0.040 0.000 2.056 262 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 262 L C 2.041 178.721 176.870 -0.316 0.000 1.078 262 L CA 1.277 55.993 54.840 -0.206 0.000 0.749 262 L CB -0.339 41.557 42.059 -0.271 0.000 0.901 262 L HN 0.420 nan 8.230 nan 0.000 0.433 263 F N -2.607 117.329 119.950 -0.023 0.000 2.695 263 F HA 0.088 4.614 4.527 -0.002 0.000 0.303 263 F C 0.808 176.567 175.800 -0.068 0.000 1.091 263 F CA -0.841 57.141 58.000 -0.030 0.000 1.300 263 F CB -0.261 38.732 39.000 -0.013 0.000 1.071 263 F HN -0.110 nan 8.300 nan 0.000 0.578 264 Y N 5.003 125.221 120.300 -0.136 0.000 2.969 264 Y HA -0.053 4.495 4.550 -0.002 0.000 0.339 264 Y C -1.347 174.498 175.900 -0.090 0.000 1.272 264 Y CA -1.733 56.216 58.100 -0.251 0.000 1.577 264 Y CB 0.528 38.729 38.460 -0.431 0.000 1.234 264 Y HN -0.089 nan 8.280 nan 0.000 0.590 265 P HA 0.009 nan 4.420 nan 0.000 0.257 265 P C -0.390 176.711 177.300 -0.331 0.000 1.281 265 P CA 0.312 62.832 63.100 -0.967 0.000 0.826 265 P CB 0.088 31.273 31.700 -0.859 0.000 1.237 266 R N 1.315 121.733 120.500 -0.137 0.000 2.441 266 R HA 0.225 4.564 4.340 -0.002 0.000 0.284 266 R C -0.182 176.135 176.300 0.028 0.000 1.070 266 R CA -0.486 55.600 56.100 -0.023 0.000 1.047 266 R CB 0.704 31.026 30.300 0.037 0.000 1.016 266 R HN -0.120 nan 8.270 nan 0.000 0.477 267 R N 3.292 123.813 120.500 0.036 0.000 2.229 267 R HA 0.224 4.562 4.340 -0.002 0.000 0.328 267 R C -0.550 175.743 176.300 -0.011 0.000 1.009 267 R CA -0.645 55.497 56.100 0.070 0.000 0.864 267 R CB 1.615 31.973 30.300 0.095 0.000 1.085 267 R HN 0.391 nan 8.270 nan 0.000 0.453 268 V N 2.526 122.412 119.914 -0.047 0.000 2.614 268 V HA 0.133 4.252 4.120 -0.002 0.000 0.291 268 V C 0.776 176.828 176.094 -0.071 0.000 1.049 268 V CA -0.515 61.691 62.300 -0.156 0.000 1.038 268 V CB 1.332 33.007 31.823 -0.247 0.000 0.980 268 V HN 0.809 nan 8.190 nan 0.000 0.481 269 A N 6.279 129.052 122.820 -0.079 0.000 2.410 269 A HA 0.599 4.918 4.320 -0.002 0.000 0.292 269 A C 0.134 177.699 177.584 -0.032 0.000 1.232 269 A CA -0.113 51.901 52.037 -0.038 0.000 0.893 269 A CB -0.215 18.767 19.000 -0.030 0.000 1.131 269 A HN 0.826 nan 8.150 nan 0.000 0.530 270 L N 1.366 122.581 121.223 -0.014 0.000 2.679 270 L HA 0.476 4.814 4.340 -0.002 0.000 0.217 270 L C 0.293 177.162 176.870 -0.002 0.000 1.659 270 L CA -0.557 54.281 54.840 -0.004 0.000 2.908 270 L CB 0.104 42.169 42.059 0.009 0.000 2.698 270 L HN 0.470 nan 8.230 nan 0.000 0.828 271 E N 1.528 121.725 120.200 -0.005 0.000 2.141 271 E HA 0.348 4.697 4.350 -0.002 0.000 0.259 271 E C -2.315 174.236 176.600 -0.081 0.000 0.883 271 E CA -1.615 54.772 56.400 -0.022 0.000 0.744 271 E CB 1.414 31.114 29.700 0.001 0.000 1.150 271 E HN 0.207 nan 8.360 nan 0.000 0.420 272 P HA 0.078 nan 4.420 nan 0.000 0.268 272 P C -0.691 176.244 177.300 -0.608 0.000 1.205 272 P CA -0.198 62.674 63.100 -0.380 0.000 0.771 272 P CB 0.270 31.661 31.700 -0.514 0.000 0.858 273 F N 2.954 122.573 119.950 -0.552 0.000 2.410 273 F HA 0.430 4.957 4.527 -0.001 0.000 0.348 273 F C -0.635 174.876 175.800 -0.482 0.000 1.106 273 F CA -0.411 57.353 58.000 -0.394 0.000 1.163 273 F CB 0.218 39.117 39.000 -0.169 0.000 1.129 273 F HN 0.154 nan 8.300 nan 0.000 0.516 274 F N 6.808 126.479 119.950 -0.465 0.000 2.411 274 F HA 0.346 4.872 4.527 -0.001 0.000 0.352 274 F C -0.440 175.149 175.800 -0.351 0.000 1.123 274 F CA -1.310 56.519 58.000 -0.285 0.000 1.044 274 F CB 0.973 39.865 39.000 -0.179 0.000 1.135 274 F HN 0.150 nan 8.300 nan 0.000 0.461 275 L N 3.937 125.219 121.223 0.099 0.000 2.514 275 L HA 0.203 4.542 4.340 -0.002 0.000 0.280 275 L C 0.037 176.923 176.870 0.027 0.000 1.223 275 L CA 0.654 55.544 54.840 0.084 0.000 0.864 275 L CB -0.004 42.133 42.059 0.131 0.000 1.118 275 L HN 0.689 nan 8.230 nan 0.000 0.494 276 R N -0.007 120.509 120.500 0.026 0.000 2.712 276 R HA 0.356 4.694 4.340 -0.002 0.000 0.272 276 R C -1.032 175.286 176.300 0.031 0.000 1.032 276 R CA -0.677 55.428 56.100 0.008 0.000 0.874 276 R CB 1.280 31.560 30.300 -0.032 0.000 1.256 276 R HN 0.573 nan 8.270 nan 0.000 0.468 277 T N 2.963 117.529 114.554 0.021 0.000 2.871 277 T HA 0.335 4.684 4.350 -0.002 0.000 0.296 277 T C -0.265 174.453 174.700 0.031 0.000 0.998 277 T CA 0.553 62.669 62.100 0.026 0.000 1.162 277 T CB -0.324 68.553 68.868 0.015 0.000 0.947 277 T HN 0.293 nan 8.240 nan 0.000 0.536 278 I N 0.533 121.128 120.570 0.041 0.000 2.913 278 I HA 0.481 4.650 4.170 -0.002 0.000 0.302 278 I C -0.091 176.047 176.117 0.036 0.000 1.246 278 I CA -0.941 60.382 61.300 0.039 0.000 1.010 278 I CB 2.013 40.048 38.000 0.058 0.000 1.259 278 I HN 0.389 nan 8.210 nan 0.000 0.434 279 S N 3.023 118.734 115.700 0.019 0.000 2.586 279 S HA 0.799 5.268 4.470 -0.002 0.000 0.274 279 S C -0.702 173.902 174.600 0.006 0.000 1.281 279 S CA -0.448 57.761 58.200 0.015 0.000 1.035 279 S CB 0.389 63.588 63.200 -0.001 0.000 0.962 279 S HN 0.498 nan 8.310 nan 0.000 0.512 280 L N 3.345 124.575 121.223 0.011 0.000 2.376 280 L HA 0.447 4.785 4.340 -0.002 0.000 0.275 280 L C -0.503 176.240 176.870 -0.211 0.000 0.987 280 L CA -0.546 54.265 54.840 -0.049 0.000 0.828 280 L CB 2.143 44.236 42.059 0.058 0.000 1.249 280 L HN 0.516 nan 8.230 nan 0.000 0.409 281 S N 2.807 118.306 115.700 -0.334 0.000 2.489 281 S HA 0.739 5.207 4.470 -0.002 0.000 0.291 281 S C -0.814 173.444 174.600 -0.571 0.000 1.151 281 S CA -0.400 57.632 58.200 -0.281 0.000 1.082 281 S CB 0.952 64.060 63.200 -0.153 0.000 1.019 281 S HN 0.292 nan 8.310 nan 0.000 0.492 282 F N 1.737 121.745 119.950 0.097 0.000 2.612 282 F HA 0.414 4.940 4.527 -0.002 0.000 0.332 282 F C 0.160 175.987 175.800 0.045 0.000 1.167 282 F CA -0.691 57.346 58.000 0.063 0.000 0.970 282 F CB 1.534 40.539 39.000 0.009 0.000 1.234 282 F HN 0.374 nan 8.300 nan 0.000 0.453 283 E N 1.557 121.863 120.200 0.176 0.000 2.312 283 E HA 0.316 4.665 4.350 -0.002 0.000 0.267 283 E C -1.331 175.340 176.600 0.118 0.000 0.894 283 E CA -0.988 55.488 56.400 0.127 0.000 0.773 283 E CB 2.096 31.851 29.700 0.092 0.000 1.241 283 E HN 0.364 nan 8.360 nan 0.000 0.432 284 D N 2.265 122.735 120.400 0.116 0.000 2.382 284 D HA 0.232 4.871 4.640 -0.002 0.000 0.245 284 D C -2.125 174.270 176.300 0.159 0.000 1.120 284 D CA -1.214 52.866 54.000 0.134 0.000 0.890 284 D CB 0.259 41.146 40.800 0.145 0.000 1.201 284 D HN 0.007 nan 8.370 nan 0.000 0.433 285 P HA 0.060 nan 4.420 nan 0.000 0.271 285 P C -0.299 177.264 177.300 0.439 0.000 1.216 285 P CA -0.327 62.926 63.100 0.255 0.000 0.771 285 P CB 0.492 32.215 31.700 0.038 0.000 0.864 286 D N 4.541 125.181 120.400 0.400 0.000 2.382 286 D HA 0.035 4.674 4.640 -0.002 0.000 0.259 286 D C -1.436 174.993 176.300 0.214 0.000 1.224 286 D CA -1.962 52.172 54.000 0.222 0.000 0.894 286 D CB 0.618 41.497 40.800 0.133 0.000 1.127 286 D HN 0.133 nan 8.370 nan 0.000 0.487 287 P HA -0.125 nan 4.420 nan 0.000 0.218 287 P C 0.701 177.928 177.300 -0.122 0.000 1.148 287 P CA 1.080 63.889 63.100 -0.485 0.000 0.822 287 P CB 0.392 31.649 31.700 -0.738 0.000 0.784 288 E N -0.803 119.343 120.200 -0.090 0.000 2.216 288 E HA -0.091 4.257 4.350 -0.002 0.000 0.192 288 E C 1.963 178.507 176.600 -0.094 0.000 0.988 288 E CA 0.808 57.162 56.400 -0.077 0.000 0.834 288 E CB -0.338 29.327 29.700 -0.059 0.000 0.772 288 E HN 0.222 nan 8.360 nan 0.000 0.479 289 K N -0.487 119.846 120.400 -0.113 0.000 2.137 289 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 289 K C -0.139 176.186 176.600 -0.457 0.000 1.052 289 K CA 0.727 56.813 56.287 -0.335 0.000 0.961 289 K CB 0.298 32.483 32.500 -0.525 0.000 0.741 289 K HN 0.119 nan 8.250 nan 0.000 0.452 290 Y N 0.527 120.913 120.300 0.143 0.000 2.495 290 Y HA 0.261 4.810 4.550 -0.002 0.000 0.362 290 Y C -2.026 174.045 175.900 0.285 0.000 0.956 290 Y CA -2.092 56.126 58.100 0.196 0.000 1.127 290 Y CB 1.215 39.812 38.460 0.227 0.000 1.173 290 Y HN 0.127 nan 8.280 nan 0.000 0.639 291 P HA -0.202 nan 4.420 nan 0.000 0.218 291 P C 1.405 178.841 177.300 0.226 0.000 1.149 291 P CA 1.650 64.828 63.100 0.129 0.000 0.817 291 P CB 0.435 31.993 31.700 -0.236 0.000 0.785 292 A N -0.673 122.269 122.820 0.203 0.000 1.969 292 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 292 A C 2.054 179.810 177.584 0.287 0.000 1.169 292 A CA 0.861 53.049 52.037 0.251 0.000 0.635 292 A CB -1.737 17.368 19.000 0.175 0.000 0.810 292 A HN 0.133 nan 8.150 nan 0.000 0.445 293 F N -0.273 119.752 119.950 0.125 0.000 2.171 293 F HA -0.087 4.440 4.527 -0.002 0.000 0.300 293 F C 1.377 177.068 175.800 -0.183 0.000 1.090 293 F CA 1.207 59.168 58.000 -0.064 0.000 1.293 293 F CB -0.297 38.584 39.000 -0.199 0.000 1.013 293 F HN 0.197 nan 8.300 nan 0.000 0.486 294 F N 0.288 120.241 119.950 0.005 0.000 2.816 294 F HA 0.075 4.601 4.527 -0.002 0.000 0.302 294 F C 1.592 177.320 175.800 -0.120 0.000 1.178 294 F CA 0.272 58.217 58.000 -0.093 0.000 1.421 294 F CB -0.559 38.475 39.000 0.057 0.000 1.114 294 F HN -0.050 nan 8.300 nan 0.000 0.573 295 L N -0.749 120.459 121.223 -0.025 0.000 2.552 295 L HA -0.106 4.233 4.340 -0.002 0.000 0.227 295 L C 2.133 178.821 176.870 -0.304 0.000 1.146 295 L CA 0.264 55.045 54.840 -0.097 0.000 0.858 295 L CB -0.456 41.599 42.059 -0.007 0.000 0.969 295 L HN 0.266 nan 8.230 nan 0.000 0.451 296 L N 0.777 121.743 121.223 -0.429 0.000 2.021 296 L HA -0.292 4.047 4.340 -0.002 0.000 0.215 296 L C 2.806 179.350 176.870 -0.544 0.000 1.074 296 L CA 2.005 56.544 54.840 -0.502 0.000 0.760 296 L CB -0.485 41.324 42.059 -0.418 0.000 0.889 296 L HN 0.419 nan 8.230 nan 0.000 0.433 297 K N -0.707 119.432 120.400 -0.436 0.000 2.147 297 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 297 K C 1.617 177.988 176.600 -0.381 0.000 1.049 297 K CA 1.339 57.306 56.287 -0.534 0.000 0.936 297 K CB -0.268 32.115 32.500 -0.195 0.000 0.722 297 K HN 0.321 nan 8.250 nan 0.000 0.446 298 E N 1.288 121.331 120.200 -0.261 0.000 2.216 298 E HA -0.088 4.260 4.350 -0.002 0.000 0.192 298 E C 2.174 178.644 176.600 -0.217 0.000 0.988 298 E CA 1.280 57.567 56.400 -0.188 0.000 0.834 298 E CB -0.026 29.608 29.700 -0.109 0.000 0.772 298 E HN 0.720 nan 8.360 nan 0.000 0.479 299 I N -1.197 119.194 120.570 -0.299 0.000 3.854 299 I HA 0.078 4.247 4.170 -0.002 0.000 0.312 299 I C 2.100 178.025 176.117 -0.320 0.000 1.273 299 I CA 0.092 61.223 61.300 -0.282 0.000 1.298 299 I CB -0.069 37.730 38.000 -0.334 0.000 1.071 299 I HN -0.149 nan 8.210 nan 0.000 0.428 300 K N 1.090 121.246 120.400 -0.406 0.000 2.152 300 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 300 K C 0.907 177.296 176.600 -0.351 0.000 1.048 300 K CA 1.985 58.026 56.287 -0.410 0.000 0.933 300 K CB -0.413 31.735 32.500 -0.586 0.000 0.721 300 K HN 0.293 nan 8.250 nan 0.000 0.447 301 D N 0.481 120.701 120.400 -0.300 0.000 2.349 301 D HA -0.008 4.631 4.640 -0.002 0.000 0.215 301 D C -0.099 176.051 176.300 -0.251 0.000 1.016 301 D CA 0.478 54.332 54.000 -0.244 0.000 0.870 301 D CB 0.587 41.287 40.800 -0.166 0.000 0.917 301 D HN 0.187 nan 8.370 nan 0.000 0.524 302 S N -0.137 115.407 115.700 -0.260 0.000 2.566 302 S HA 0.178 4.647 4.470 -0.002 0.000 0.324 302 S C 0.574 175.059 174.600 -0.192 0.000 1.081 302 S CA -0.639 57.460 58.200 -0.168 0.000 1.105 302 S CB 0.279 63.438 63.200 -0.069 0.000 0.981 302 S HN -0.064 nan 8.310 nan 0.000 0.464 303 Y N 3.402 123.690 120.300 -0.020 0.000 2.333 303 Y HA -0.074 4.475 4.550 -0.002 0.000 0.290 303 Y C 2.513 178.448 175.900 0.059 0.000 1.144 303 Y CA 1.376 59.506 58.100 0.049 0.000 1.228 303 Y CB -0.445 38.075 38.460 0.100 0.000 0.985 303 Y HN 0.835 nan 8.280 nan 0.000 0.542 304 A N 0.158 123.074 122.820 0.160 0.000 1.877 304 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 304 A C 2.207 179.760 177.584 -0.051 0.000 1.186 304 A CA 1.549 53.642 52.037 0.093 0.000 0.620 304 A CB -1.009 18.106 19.000 0.191 0.000 0.822 304 A HN 0.457 nan 8.150 nan 0.000 0.443 305 L N -1.284 119.922 121.223 -0.028 0.000 2.093 305 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 305 L C 2.859 179.711 176.870 -0.030 0.000 1.085 305 L CA 1.321 56.123 54.840 -0.063 0.000 0.755 305 L CB -0.442 41.587 42.059 -0.050 0.000 0.904 305 L HN 0.338 nan 8.230 nan 0.000 0.435 306 R N -0.700 119.790 120.500 -0.016 0.000 2.075 306 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 306 R C 2.316 178.726 176.300 0.183 0.000 1.126 306 R CA 1.764 57.906 56.100 0.071 0.000 0.963 306 R CB -0.569 29.733 30.300 0.003 0.000 0.858 306 R HN 0.280 nan 8.270 nan 0.000 0.435 307 T N 0.848 115.481 114.554 0.131 0.000 2.708 307 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 307 T C 1.966 176.654 174.700 -0.020 0.000 1.037 307 T CA 1.469 63.641 62.100 0.119 0.000 1.146 307 T CB -0.279 68.671 68.868 0.137 0.000 0.865 307 T HN 0.379 nan 8.240 nan 0.000 0.435 308 A N 1.034 123.717 122.820 -0.229 0.000 1.902 308 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 308 A C 2.015 179.535 177.584 -0.106 0.000 1.181 308 A CA 1.395 53.180 52.037 -0.420 0.000 0.623 308 A CB -1.006 17.432 19.000 -0.937 0.000 0.818 308 A HN 0.487 nan 8.150 nan 0.000 0.443 309 F N 1.571 121.458 119.950 -0.106 0.000 2.069 309 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 309 F C 2.185 178.051 175.800 0.110 0.000 1.113 309 F CA 2.178 60.182 58.000 0.007 0.000 1.214 309 F CB -0.386 38.636 39.000 0.037 0.000 0.978 309 F HN 0.399 nan 8.300 nan 0.000 0.474 310 N N 0.569 119.421 118.700 0.253 0.000 2.043 310 N HA -0.241 4.498 4.740 -0.002 0.000 0.193 310 N C 2.014 177.560 175.510 0.060 0.000 1.037 310 N CA 1.609 54.773 53.050 0.191 0.000 0.851 310 N CB -0.369 38.213 38.487 0.158 0.000 1.027 310 N HN 0.424 nan 8.380 nan 0.000 0.422 311 A N 1.027 123.855 122.820 0.013 0.000 1.883 311 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 311 A C 2.458 179.972 177.584 -0.117 0.000 1.186 311 A CA 2.080 54.058 52.037 -0.097 0.000 0.624 311 A CB -1.094 17.733 19.000 -0.288 0.000 0.822 311 A HN 0.527 nan 8.150 nan 0.000 0.444 312 A N -0.245 122.499 122.820 -0.126 0.000 1.933 312 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 312 A C 1.828 179.334 177.584 -0.130 0.000 1.175 312 A CA 2.227 54.193 52.037 -0.118 0.000 0.628 312 A CB -0.754 18.185 19.000 -0.103 0.000 0.814 312 A HN 0.584 nan 8.150 nan 0.000 0.444 313 D N -0.591 119.704 120.400 -0.175 0.000 2.117 313 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 313 D C 1.935 178.204 176.300 -0.052 0.000 0.987 313 D CA 1.601 55.502 54.000 -0.164 0.000 0.829 313 D CB -0.136 40.540 40.800 -0.208 0.000 0.961 313 D HN 0.605 nan 8.370 nan 0.000 0.460 314 E N -0.422 119.773 120.200 -0.009 0.000 2.051 314 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 314 E C 2.321 178.919 176.600 -0.003 0.000 0.991 314 E CA 0.934 57.345 56.400 0.019 0.000 0.799 314 E CB 0.045 29.767 29.700 0.036 0.000 0.748 314 E HN 0.202 nan 8.360 nan 0.000 0.449 315 V N 1.380 121.273 119.914 -0.036 0.000 2.295 315 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 315 V C 2.356 178.440 176.094 -0.016 0.000 1.049 315 V CA 1.911 64.190 62.300 -0.036 0.000 1.024 315 V CB -0.723 31.061 31.823 -0.064 0.000 0.648 315 V HN 0.311 nan 8.190 nan 0.000 0.447 316 A N -0.340 122.460 122.820 -0.033 0.000 1.902 316 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 316 A C 2.386 179.987 177.584 0.029 0.000 1.181 316 A CA 2.093 54.114 52.037 -0.026 0.000 0.623 316 A CB -0.710 18.237 19.000 -0.087 0.000 0.818 316 A HN 0.331 nan 8.150 nan 0.000 0.443 317 V N 0.053 119.985 119.914 0.029 0.000 2.343 317 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 317 V C 2.537 178.724 176.094 0.154 0.000 1.051 317 V CA 2.313 64.679 62.300 0.111 0.000 1.036 317 V CB -0.695 31.181 31.823 0.089 0.000 0.654 317 V HN 0.778 nan 8.190 nan 0.000 0.451 318 E N 0.242 120.494 120.200 0.086 0.000 2.077 318 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 318 E C 2.246 178.883 176.600 0.062 0.000 0.989 318 E CA 1.379 57.818 56.400 0.065 0.000 0.800 318 E CB -0.211 29.511 29.700 0.036 0.000 0.746 318 E HN 0.562 nan 8.360 nan 0.000 0.452 319 A N 0.694 123.555 122.820 0.067 0.000 1.902 319 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 319 A C 1.985 179.635 177.584 0.111 0.000 1.181 319 A CA 1.371 53.447 52.037 0.065 0.000 0.623 319 A CB -0.885 18.147 19.000 0.053 0.000 0.818 319 A HN 0.524 nan 8.150 nan 0.000 0.443 320 F N 0.674 120.627 119.950 0.004 0.000 2.102 320 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 320 F C 1.831 177.656 175.800 0.042 0.000 1.105 320 F CA 1.687 59.703 58.000 0.027 0.000 1.239 320 F CB -0.380 38.639 39.000 0.033 0.000 0.991 320 F HN 0.133 nan 8.300 nan 0.000 0.474 321 L N -0.017 121.140 121.223 -0.110 0.000 2.201 321 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 321 L C 2.104 178.882 176.870 -0.154 0.000 1.105 321 L CA 1.242 55.960 54.840 -0.205 0.000 0.775 321 L CB -0.599 41.444 42.059 -0.027 0.000 0.913 321 L HN 0.074 nan 8.230 nan 0.000 0.440 322 K N -0.074 120.279 120.400 -0.079 0.000 2.487 322 K HA 0.109 4.427 4.320 -0.002 0.000 0.192 322 K C 1.165 177.729 176.600 -0.060 0.000 1.027 322 K CA 0.565 56.821 56.287 -0.052 0.000 1.054 322 K CB 0.276 32.766 32.500 -0.016 0.000 0.824 322 K HN 0.377 nan 8.250 nan 0.000 0.510 323 G N 1.768 110.511 108.800 -0.096 0.000 2.136 323 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.242 323 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.242 323 G C 0.728 175.623 174.900 -0.009 0.000 0.989 323 G CA 0.182 45.240 45.100 -0.071 0.000 0.682 323 G HN 0.276 nan 8.290 nan 0.000 0.522 324 R N -0.336 120.171 120.500 0.013 0.000 2.127 324 R HA 0.274 4.613 4.340 -0.002 0.000 0.217 324 R C 1.557 177.894 176.300 0.061 0.000 1.074 324 R CA 1.523 57.641 56.100 0.031 0.000 0.991 324 R CB 0.027 30.341 30.300 0.025 0.000 0.895 324 R HN 0.770 nan 8.270 nan 0.000 0.450 325 I N -1.998 118.637 120.570 0.108 0.000 2.969 325 I HA 0.492 4.660 4.170 -0.002 0.000 0.307 325 I C -0.436 175.837 176.117 0.260 0.000 1.149 325 I CA -1.382 60.002 61.300 0.141 0.000 1.008 325 I CB 1.906 39.970 38.000 0.107 0.000 1.232 325 I HN -0.310 nan 8.210 nan 0.000 0.435 326 R N 1.438 122.080 120.500 0.237 0.000 2.580 326 R HA 0.295 4.634 4.340 -0.002 0.000 0.267 326 R C 0.548 177.030 176.300 0.303 0.000 1.125 326 R CA -0.615 55.694 56.100 0.348 0.000 1.188 326 R CB 0.216 30.659 30.300 0.238 0.000 1.155 326 R HN 0.871 nan 8.270 nan 0.000 0.586 327 F N 0.946 120.949 119.950 0.088 0.000 2.126 327 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 327 F C 1.986 177.665 175.800 -0.202 0.000 1.096 327 F CA 2.290 60.044 58.000 -0.410 0.000 1.255 327 F CB -0.370 38.419 39.000 -0.352 0.000 0.997 327 F HN 0.680 nan 8.300 nan 0.000 0.479 328 G N -0.601 108.227 108.800 0.046 0.000 2.501 328 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.220 328 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.220 328 G C 1.804 176.601 174.900 -0.171 0.000 1.114 328 G CA 0.620 45.738 45.100 0.030 0.000 0.757 328 G HN 0.604 nan 8.290 nan 0.000 0.559 329 G N 0.785 109.493 108.800 -0.153 0.000 2.484 329 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.218 329 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.218 329 G C 1.649 176.398 174.900 -0.252 0.000 1.130 329 G CA 0.521 45.517 45.100 -0.174 0.000 0.784 329 G HN 0.463 nan 8.290 nan 0.000 0.543 330 I N 1.052 121.423 120.570 -0.332 0.000 2.142 330 I HA -0.203 3.966 4.170 -0.002 0.000 0.240 330 I C 2.791 178.762 176.117 -0.242 0.000 1.078 330 I CA 1.582 62.691 61.300 -0.317 0.000 1.343 330 I CB -0.370 37.333 38.000 -0.494 0.000 1.046 330 I HN 0.363 nan 8.210 nan 0.000 0.405 331 H N 1.571 120.492 119.070 -0.247 0.000 2.423 331 H HA -0.064 4.491 4.556 -0.002 0.000 0.297 331 H C 2.110 177.394 175.328 -0.072 0.000 1.075 331 H CA 1.044 57.011 56.048 -0.134 0.000 1.342 331 H CB -0.399 29.310 29.762 -0.090 0.000 1.395 331 H HN 0.322 nan 8.280 nan 0.000 0.530 332 R N 0.700 120.830 120.500 -0.616 0.000 2.075 332 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 332 R C 2.771 178.974 176.300 -0.162 0.000 1.126 332 R CA 1.271 57.151 56.100 -0.368 0.000 0.963 332 R CB -0.151 29.921 30.300 -0.380 0.000 0.858 332 R HN 0.137 nan 8.270 nan 0.000 0.435 333 V N 1.671 121.497 119.914 -0.146 0.000 2.287 333 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 333 V C 2.283 178.344 176.094 -0.056 0.000 1.053 333 V CA 1.909 64.162 62.300 -0.078 0.000 1.027 333 V CB -0.458 31.320 31.823 -0.075 0.000 0.646 333 V HN 0.260 nan 8.190 nan 0.000 0.447 334 I N -0.138 120.390 120.570 -0.070 0.000 2.127 334 I HA -0.273 3.896 4.170 -0.002 0.000 0.241 334 I C 2.560 178.703 176.117 0.043 0.000 1.075 334 I CA 1.867 63.147 61.300 -0.033 0.000 1.334 334 I CB -0.508 37.449 38.000 -0.071 0.000 1.040 334 I HN 0.348 nan 8.210 nan 0.000 0.405 335 E N 0.938 121.168 120.200 0.051 0.000 2.058 335 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 335 E C 2.194 178.820 176.600 0.044 0.000 0.997 335 E CA 1.437 57.878 56.400 0.069 0.000 0.801 335 E CB -0.091 29.652 29.700 0.072 0.000 0.746 335 E HN 0.415 nan 8.360 nan 0.000 0.450 336 K N -0.044 120.363 120.400 0.012 0.000 2.148 336 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 336 K C 2.247 178.867 176.600 0.034 0.000 1.050 336 K CA 1.414 57.703 56.287 0.003 0.000 0.942 336 K CB -0.035 32.448 32.500 -0.028 0.000 0.724 336 K HN 0.057 nan 8.250 nan 0.000 0.446 337 T N 1.872 116.457 114.554 0.053 0.000 2.777 337 T HA -0.065 4.283 4.350 -0.002 0.000 0.266 337 T C 1.825 176.650 174.700 0.208 0.000 1.040 337 T CA 0.920 63.088 62.100 0.114 0.000 1.141 337 T CB -0.149 68.766 68.868 0.079 0.000 0.868 337 T HN 0.093 nan 8.240 nan 0.000 0.444 338 L N 0.763 122.076 121.223 0.150 0.000 2.079 338 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 338 L C 2.645 179.612 176.870 0.162 0.000 1.081 338 L CA 1.399 56.341 54.840 0.168 0.000 0.752 338 L CB -0.589 41.542 42.059 0.121 0.000 0.896 338 L HN 0.331 nan 8.230 nan 0.000 0.433 339 E N -0.029 120.230 120.200 0.098 0.000 2.209 339 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 339 E C 1.882 178.505 176.600 0.039 0.000 0.993 339 E CA 1.102 57.536 56.400 0.056 0.000 0.819 339 E CB -0.034 29.679 29.700 0.022 0.000 0.745 339 E HN 0.546 nan 8.360 nan 0.000 0.477 340 E N -0.556 119.660 120.200 0.028 0.000 2.427 340 E HA -0.081 4.268 4.350 -0.002 0.000 0.196 340 E C 0.766 177.192 176.600 -0.290 0.000 1.028 340 E CA 0.461 56.787 56.400 -0.122 0.000 0.864 340 E CB 0.140 29.728 29.700 -0.187 0.000 0.813 340 E HN 0.288 nan 8.360 nan 0.000 0.514 341 F N 1.124 121.042 119.950 -0.052 0.000 2.678 341 F HA 0.141 4.667 4.527 -0.002 0.000 0.305 341 F C 0.454 176.293 175.800 0.065 0.000 1.090 341 F CA -0.367 57.568 58.000 -0.109 0.000 1.272 341 F CB 0.436 39.274 39.000 -0.271 0.000 1.060 341 F HN -0.239 nan 8.300 nan 0.000 0.576 342 Q N 0.419 120.325 119.800 0.176 0.000 2.283 342 Q HA 0.273 4.611 4.340 -0.002 0.000 0.301 342 Q C 1.397 177.494 176.000 0.161 0.000 1.063 342 Q CA 1.081 56.965 55.803 0.134 0.000 0.952 342 Q CB 0.218 29.000 28.738 0.074 0.000 1.166 342 Q HN 0.533 nan 8.270 nan 0.000 0.381 343 G N 1.443 110.328 108.800 0.142 0.000 2.205 343 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 343 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 343 G C -0.320 174.676 174.900 0.160 0.000 0.980 343 G CA -0.265 44.904 45.100 0.116 0.000 0.632 343 G HN 0.599 nan 8.290 nan 0.000 0.533 344 Y N 3.042 123.390 120.300 0.080 0.000 2.712 344 Y HA 0.340 4.889 4.550 -0.002 0.000 0.333 344 Y C -0.708 175.235 175.900 0.072 0.000 1.225 344 Y CA -0.525 57.637 58.100 0.103 0.000 1.499 344 Y CB 0.391 38.980 38.460 0.216 0.000 1.288 344 Y HN 0.160 nan 8.280 nan 0.000 0.575 345 P HA 0.007 nan 4.420 nan 0.000 0.274 345 P C -1.158 176.203 177.300 0.101 0.000 1.237 345 P CA -0.592 62.542 63.100 0.057 0.000 0.793 345 P CB 0.686 32.382 31.700 -0.007 0.000 0.977 346 Q N 2.963 122.791 119.800 0.046 0.000 2.247 346 Q HA 0.112 4.451 4.340 -0.002 0.000 0.288 346 Q C -1.871 174.124 176.000 -0.009 0.000 1.079 346 Q CA -1.025 54.786 55.803 0.014 0.000 0.932 346 Q CB -0.466 28.246 28.738 -0.044 0.000 1.133 346 Q HN 0.300 nan 8.270 nan 0.000 0.377 347 P HA 0.024 nan 4.420 nan 0.000 0.269 347 P C -0.669 176.586 177.300 -0.076 0.000 1.215 347 P CA 0.115 63.248 63.100 0.055 0.000 0.780 347 P CB 0.953 32.770 31.700 0.195 0.000 0.898 348 R N -0.510 120.035 120.500 0.076 0.000 2.394 348 R HA 0.155 4.493 4.340 -0.002 0.000 0.220 348 R C 0.672 177.144 176.300 0.286 0.000 0.887 348 R CA 0.416 56.581 56.100 0.108 0.000 1.034 348 R CB 0.488 30.819 30.300 0.051 0.000 1.179 348 R HN 0.666 nan 8.270 nan 0.000 0.561 349 T N -2.990 111.711 114.554 0.246 0.000 2.887 349 T HA 0.195 4.543 4.350 -0.002 0.000 0.292 349 T C 0.626 175.398 174.700 0.120 0.000 1.087 349 T CA -0.845 61.344 62.100 0.149 0.000 1.009 349 T CB 1.505 70.425 68.868 0.087 0.000 1.203 349 T HN -0.095 nan 8.240 nan 0.000 0.518 350 L N 1.167 122.396 121.223 0.010 0.000 2.043 350 L HA -0.035 4.304 4.340 -0.002 0.000 0.212 350 L C 1.668 178.587 176.870 0.082 0.000 1.075 350 L CA 2.271 57.107 54.840 -0.006 0.000 0.752 350 L CB -1.296 40.729 42.059 -0.056 0.000 0.891 350 L HN 0.836 nan 8.230 nan 0.000 0.432 351 D N -0.753 119.694 120.400 0.078 0.000 2.144 351 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 351 D C 1.736 178.112 176.300 0.127 0.000 0.984 351 D CA 1.341 55.396 54.000 0.092 0.000 0.834 351 D CB -0.252 40.585 40.800 0.063 0.000 0.955 351 D HN 0.388 nan 8.370 nan 0.000 0.465 352 D N 0.100 120.586 120.400 0.142 0.000 2.117 352 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 352 D C 2.240 178.670 176.300 0.216 0.000 0.987 352 D CA 0.548 54.651 54.000 0.172 0.000 0.829 352 D CB -0.349 40.555 40.800 0.173 0.000 0.961 352 D HN 0.111 nan 8.370 nan 0.000 0.460 353 V N 1.418 121.480 119.914 0.246 0.000 2.295 353 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 353 V C 2.260 178.543 176.094 0.314 0.000 1.049 353 V CA 1.622 64.105 62.300 0.304 0.000 1.024 353 V CB -0.516 31.503 31.823 0.326 0.000 0.648 353 V HN 0.223 nan 8.190 nan 0.000 0.447 354 E N -0.050 120.343 120.200 0.320 0.000 2.153 354 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 354 E C 2.452 179.146 176.600 0.157 0.000 0.988 354 E CA 0.947 57.507 56.400 0.266 0.000 0.811 354 E CB -0.201 29.669 29.700 0.283 0.000 0.746 354 E HN 0.544 nan 8.360 nan 0.000 0.466 355 R N 0.459 121.059 120.500 0.166 0.000 2.081 355 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 355 R C 2.439 178.872 176.300 0.221 0.000 1.131 355 R CA 1.060 57.267 56.100 0.179 0.000 0.960 355 R CB -0.287 30.117 30.300 0.174 0.000 0.856 355 R HN 0.187 nan 8.270 nan 0.000 0.436 356 I N -0.337 120.353 120.570 0.199 0.000 2.179 356 I HA -0.315 3.854 4.170 -0.002 0.000 0.242 356 I C 2.709 178.820 176.117 -0.011 0.000 1.088 356 I CA 1.248 62.629 61.300 0.136 0.000 1.357 356 I CB -0.574 37.483 38.000 0.095 0.000 1.051 356 I HN 0.307 nan 8.210 nan 0.000 0.409 357 H N 0.882 119.851 119.070 -0.168 0.000 2.265 357 H HA -0.294 4.261 4.556 -0.002 0.000 0.295 357 H C 2.298 177.514 175.328 -0.187 0.000 1.084 357 H CA 2.461 58.285 56.048 -0.373 0.000 1.261 357 H CB -0.316 28.824 29.762 -1.036 0.000 1.360 357 H HN 0.303 nan 8.280 nan 0.000 0.487 358 F N 2.267 122.071 119.950 -0.243 0.000 2.095 358 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 358 F C 2.813 178.545 175.800 -0.115 0.000 1.104 358 F CA 2.077 59.970 58.000 -0.179 0.000 1.232 358 F CB -0.258 38.719 39.000 -0.037 0.000 0.987 358 F HN 0.447 nan 8.300 nan 0.000 0.475 359 E N 0.160 120.434 120.200 0.124 0.000 2.150 359 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 359 E C 2.219 178.870 176.600 0.085 0.000 0.985 359 E CA 1.048 57.509 56.400 0.102 0.000 0.814 359 E CB -0.743 29.102 29.700 0.241 0.000 0.752 359 E HN 0.420 nan 8.360 nan 0.000 0.466 360 A N 2.029 124.882 122.820 0.054 0.000 1.930 360 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 360 A C 2.292 179.790 177.584 -0.144 0.000 1.175 360 A CA 0.946 52.976 52.037 -0.012 0.000 0.627 360 A CB -0.400 18.370 19.000 -0.383 0.000 0.815 360 A HN 0.202 nan 8.150 nan 0.000 0.443 361 I N -0.054 120.326 120.570 -0.317 0.000 2.163 361 I HA -0.217 3.951 4.170 -0.002 0.000 0.243 361 I C 2.198 178.161 176.117 -0.256 0.000 1.085 361 I CA 1.499 62.598 61.300 -0.334 0.000 1.347 361 I CB -0.944 36.770 38.000 -0.476 0.000 1.044 361 I HN 0.247 nan 8.210 nan 0.000 0.408 362 K N 1.257 121.473 120.400 -0.306 0.000 2.025 362 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 362 K C 1.998 178.532 176.600 -0.110 0.000 1.049 362 K CA 1.209 57.354 56.287 -0.236 0.000 0.933 362 K CB -0.522 31.809 32.500 -0.282 0.000 0.714 362 K HN 0.352 nan 8.250 nan 0.000 0.438 363 K N 0.626 120.993 120.400 -0.055 0.000 2.032 363 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 363 K C 2.211 178.816 176.600 0.009 0.000 1.048 363 K CA 1.352 57.640 56.287 0.002 0.000 0.927 363 K CB -0.212 32.325 32.500 0.061 0.000 0.712 363 K HN 0.133 nan 8.250 nan 0.000 0.441 364 A N 1.519 124.332 122.820 -0.011 0.000 1.933 364 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 364 A C 2.055 179.624 177.584 -0.025 0.000 1.175 364 A CA 1.872 53.896 52.037 -0.021 0.000 0.628 364 A CB -0.417 18.550 19.000 -0.056 0.000 0.814 364 A HN 0.327 nan 8.150 nan 0.000 0.444 365 E N 0.488 120.658 120.200 -0.050 0.000 2.118 365 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 365 E C 2.104 178.695 176.600 -0.016 0.000 0.992 365 E CA 1.642 58.016 56.400 -0.043 0.000 0.804 365 E CB -0.285 29.372 29.700 -0.071 0.000 0.741 365 E HN 0.624 nan 8.360 nan 0.000 0.458 366 R N -0.196 120.304 120.500 0.000 0.000 2.075 366 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 366 R C 2.472 178.850 176.300 0.131 0.000 1.126 366 R CA 1.444 57.568 56.100 0.041 0.000 0.963 366 R CB -0.588 29.749 30.300 0.061 0.000 0.858 366 R HN 0.133 nan 8.270 nan 0.000 0.435 367 V N 0.929 120.918 119.914 0.126 0.000 2.287 367 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 367 V C 2.250 178.425 176.094 0.135 0.000 1.053 367 V CA 2.287 64.678 62.300 0.151 0.000 1.027 367 V CB -0.703 31.159 31.823 0.064 0.000 0.646 367 V HN 0.406 nan 8.190 nan 0.000 0.447 368 T N -0.401 114.190 114.554 0.062 0.000 2.720 368 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 368 T C 1.801 176.529 174.700 0.046 0.000 1.037 368 T CA 1.830 63.954 62.100 0.040 0.000 1.144 368 T CB -0.279 68.595 68.868 0.010 0.000 0.864 368 T HN 0.611 nan 8.240 nan 0.000 0.444 369 E N -0.135 120.078 120.200 0.021 0.000 2.058 369 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 369 E C 1.967 178.550 176.600 -0.028 0.000 0.997 369 E CA 1.140 57.516 56.400 -0.040 0.000 0.801 369 E CB -0.203 29.428 29.700 -0.116 0.000 0.746 369 E HN 0.591 nan 8.360 nan 0.000 0.450 370 W N 0.587 121.875 121.300 -0.021 0.000 2.315 370 W HA -0.237 4.422 4.660 -0.002 0.000 0.323 370 W C 2.026 178.535 176.519 -0.017 0.000 1.233 370 W CA 0.409 57.743 57.345 -0.019 0.000 1.267 370 W CB -0.311 29.136 29.460 -0.022 0.000 1.160 370 W HN 0.103 nan 8.180 nan 0.000 0.474 371 L N -0.377 121.000 121.223 0.256 0.000 2.131 371 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 371 L C 2.496 179.424 176.870 0.097 0.000 1.092 371 L CA 1.993 56.915 54.840 0.137 0.000 0.759 371 L CB -1.679 40.420 42.059 0.066 0.000 0.903 371 L HN -0.062 nan 8.230 nan 0.000 0.435 372 S N -0.859 114.885 115.700 0.073 0.000 2.357 372 S HA -0.128 4.340 4.470 -0.002 0.000 0.221 372 S C 2.101 176.721 174.600 0.034 0.000 1.031 372 S CA 1.292 59.518 58.200 0.043 0.000 0.982 372 S CB -0.218 62.993 63.200 0.018 0.000 0.853 372 S HN 0.612 nan 8.310 nan 0.000 0.458 373 S N -0.280 115.430 115.700 0.016 0.000 2.603 373 S HA 0.139 4.608 4.470 -0.002 0.000 0.229 373 S C 0.747 175.378 174.600 0.051 0.000 0.972 373 S CA 0.161 58.358 58.200 -0.005 0.000 0.935 373 S CB -0.257 62.885 63.200 -0.097 0.000 0.769 373 S HN 0.401 nan 8.310 nan 0.000 0.536 374 T N 0.000 114.615 114.554 0.101 0.000 3.816 374 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 374 T CA 0.000 62.181 62.100 0.135 0.000 1.349 374 T CB 0.000 69.016 68.868 0.246 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658