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 1x9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEA CYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 T N 1.270 115.829 114.554 0.008 0.000 2.910 2 T HA 0.830 5.178 4.350 -0.003 0.000 0.293 2 T C -0.092 174.617 174.700 0.015 0.000 1.015 2 T CA -0.395 61.713 62.100 0.014 0.000 1.094 2 T CB 1.276 70.155 68.868 0.018 0.000 0.968 2 T HN 0.465 nan 8.240 nan 0.000 0.521 3 I N 1.560 122.143 120.570 0.022 0.000 2.647 3 I HA 0.790 4.958 4.170 -0.003 0.000 0.295 3 I C 0.660 176.801 176.117 0.039 0.000 1.078 3 I CA -0.196 61.119 61.300 0.025 0.000 1.048 3 I CB 2.325 40.337 38.000 0.021 0.000 1.239 3 I HN 1.152 nan 8.210 nan 0.000 0.421 4 G N 4.287 113.111 108.800 0.041 0.000 2.364 4 G HA2 0.408 4.366 3.960 -0.003 0.000 0.286 4 G HA3 0.408 4.366 3.960 -0.003 0.000 0.286 4 G C -1.589 173.345 174.900 0.057 0.000 1.241 4 G CA -0.803 44.332 45.100 0.059 0.000 0.887 4 G HN 0.393 nan 8.290 nan 0.000 0.484 5 I N 1.215 121.829 120.570 0.074 0.000 2.352 5 I HA 0.251 4.419 4.170 -0.003 0.000 0.290 5 I C 0.693 176.847 176.117 0.061 0.000 1.036 5 I CA -0.062 61.283 61.300 0.075 0.000 1.336 5 I CB 1.669 39.736 38.000 0.113 0.000 1.407 5 I HN 0.597 nan 8.210 nan 0.000 0.497 6 D N 5.308 125.735 120.400 0.045 0.000 2.301 6 D HA 0.116 4.754 4.640 -0.003 0.000 0.206 6 D C -0.061 176.264 176.300 0.041 0.000 0.979 6 D CA 1.050 55.062 54.000 0.020 0.000 0.874 6 D CB 0.529 41.330 40.800 0.002 0.000 0.968 6 D HN 0.389 nan 8.370 nan 0.000 0.510 7 K N 0.175 120.617 120.400 0.069 0.000 2.557 7 K HA 0.358 4.676 4.320 -0.003 0.000 0.261 7 K C -1.176 175.490 176.600 0.110 0.000 0.932 7 K CA -0.815 55.530 56.287 0.096 0.000 0.829 7 K CB 2.676 35.221 32.500 0.075 0.000 1.358 7 K HN -0.054 nan 8.250 nan 0.000 0.430 8 I N -1.993 118.667 120.570 0.150 0.000 3.006 8 I HA 0.739 4.907 4.170 -0.003 0.000 0.306 8 I C -1.136 175.122 176.117 0.235 0.000 1.250 8 I CA -0.639 60.767 61.300 0.177 0.000 0.996 8 I CB 1.802 39.929 38.000 0.211 0.000 1.261 8 I HN 0.603 nan 8.210 nan 0.000 0.442 9 S N 2.510 118.364 115.700 0.258 0.000 2.567 9 S HA 0.831 5.299 4.470 -0.003 0.000 0.270 9 S C -1.478 173.312 174.600 0.316 0.000 1.152 9 S CA -0.579 57.836 58.200 0.358 0.000 0.835 9 S CB 1.555 64.885 63.200 0.216 0.000 1.115 9 S HN 0.819 nan 8.310 nan 0.000 0.459 10 F N 1.324 121.357 119.950 0.138 0.000 2.611 10 F HA 0.955 5.481 4.527 -0.002 0.000 0.324 10 F C -1.347 174.520 175.800 0.111 0.000 1.061 10 F CA -1.222 56.789 58.000 0.018 0.000 0.954 10 F CB 1.054 39.957 39.000 -0.162 0.000 1.301 10 F HN 0.536 nan 8.300 nan 0.000 0.482 11 F N 2.110 122.144 119.950 0.140 0.000 2.591 11 F HA 0.745 5.269 4.527 -0.004 0.000 0.309 11 F C -1.580 174.227 175.800 0.012 0.000 1.098 11 F CA -0.882 57.127 58.000 0.015 0.000 0.937 11 F CB 2.034 41.065 39.000 0.051 0.000 1.250 11 F HN 0.699 nan 8.300 nan 0.000 0.447 12 V N 2.244 121.640 119.914 -0.864 0.000 3.078 12 V HA 0.771 4.889 4.120 -0.003 0.000 0.311 12 V C -2.881 172.658 176.094 -0.925 0.000 1.138 12 V CA -2.427 59.463 62.300 -0.684 0.000 1.007 12 V CB 1.737 33.369 31.823 -0.319 0.000 1.045 12 V HN 0.638 nan 8.190 nan 0.000 0.432 13 P HA 0.264 nan 4.420 nan 0.000 0.272 13 P C -2.202 175.013 177.300 -0.141 0.000 1.230 13 P CA -1.378 61.692 63.100 -0.051 0.000 0.788 13 P CB 0.221 32.071 31.700 0.250 0.000 0.949 14 P HA -0.053 nan 4.420 nan 0.000 0.244 14 P C -0.536 176.486 177.300 -0.462 0.000 1.211 14 P CA 1.110 63.984 63.100 -0.378 0.000 0.760 14 P CB -0.159 31.269 31.700 -0.453 0.000 0.961 15 Y N -0.002 120.364 120.300 0.110 0.000 2.633 15 Y HA 0.581 5.129 4.550 -0.003 0.000 0.339 15 Y C 0.312 176.335 175.900 0.205 0.000 1.045 15 Y CA -1.163 57.023 58.100 0.143 0.000 1.098 15 Y CB 1.376 39.898 38.460 0.104 0.000 1.296 15 Y HN -0.105 nan 8.280 nan 0.000 0.494 16 Y N -0.673 119.739 120.300 0.187 0.000 2.702 16 Y HA 0.765 5.312 4.550 -0.004 0.000 0.336 16 Y C -1.976 173.943 175.900 0.032 0.000 1.203 16 Y CA -2.163 55.977 58.100 0.067 0.000 1.072 16 Y CB 0.985 39.454 38.460 0.016 0.000 1.327 16 Y HN 0.548 nan 8.280 nan 0.000 0.456 17 I N 0.081 120.591 120.570 -0.100 0.000 2.689 17 I HA 0.577 4.745 4.170 -0.003 0.000 0.299 17 I C -1.179 174.932 176.117 -0.009 0.000 1.059 17 I CA -1.011 60.141 61.300 -0.246 0.000 1.055 17 I CB 2.043 39.854 38.000 -0.315 0.000 1.243 17 I HN 0.662 nan 8.210 nan 0.000 0.425 18 D N 4.962 125.358 120.400 -0.006 0.000 2.304 18 D HA 0.207 4.845 4.640 -0.003 0.000 0.250 18 D C 0.857 177.183 176.300 0.042 0.000 1.107 18 D CA -0.383 53.697 54.000 0.133 0.000 0.885 18 D CB 1.270 42.153 40.800 0.138 0.000 1.192 18 D HN 0.509 nan 8.370 nan 0.000 0.436 19 M N 2.489 122.102 119.600 0.022 0.000 2.358 19 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 19 M C 1.720 178.005 176.300 -0.025 0.000 1.064 19 M CA 0.959 56.223 55.300 -0.061 0.000 1.093 19 M CB -1.009 31.460 32.600 -0.218 0.000 1.401 19 M HN 0.410 nan 8.290 nan 0.000 0.440 20 T N 0.925 115.505 114.554 0.044 0.000 2.857 20 T HA 0.021 4.369 4.350 -0.003 0.000 0.266 20 T C 1.891 176.620 174.700 0.049 0.000 1.048 20 T CA 1.368 63.530 62.100 0.104 0.000 1.139 20 T CB -0.061 68.938 68.868 0.218 0.000 0.874 20 T HN 0.479 nan 8.240 nan 0.000 0.455 21 A N 1.284 124.131 122.820 0.044 0.000 1.902 21 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 21 A C 2.202 179.801 177.584 0.025 0.000 1.181 21 A CA 1.247 53.298 52.037 0.022 0.000 0.623 21 A CB -0.802 18.200 19.000 0.002 0.000 0.818 21 A HN 0.425 nan 8.150 nan 0.000 0.443 22 L N -0.208 121.035 121.223 0.033 0.000 2.046 22 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 22 L C 2.656 179.621 176.870 0.158 0.000 1.077 22 L CA 2.239 57.127 54.840 0.079 0.000 0.747 22 L CB -0.707 41.384 42.059 0.053 0.000 0.896 22 L HN 0.338 nan 8.230 nan 0.000 0.432 23 A N -0.938 121.952 122.820 0.117 0.000 1.902 23 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 23 A C 2.192 179.714 177.584 -0.103 0.000 1.181 23 A CA 1.797 53.743 52.037 -0.152 0.000 0.623 23 A CB -0.604 18.135 19.000 -0.435 0.000 0.818 23 A HN 0.609 nan 8.150 nan 0.000 0.443 24 E N -0.406 119.765 120.200 -0.048 0.000 2.106 24 E HA -0.062 4.286 4.350 -0.003 0.000 0.192 24 E C 2.246 178.836 176.600 -0.016 0.000 0.984 24 E CA 0.831 57.209 56.400 -0.036 0.000 0.806 24 E CB -0.240 29.450 29.700 -0.017 0.000 0.750 24 E HN 0.611 nan 8.360 nan 0.000 0.458 25 A N 1.160 123.985 122.820 0.008 0.000 2.015 25 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 25 A C 1.834 179.428 177.584 0.017 0.000 1.163 25 A CA 0.855 52.903 52.037 0.019 0.000 0.646 25 A CB -0.043 18.982 19.000 0.041 0.000 0.806 25 A HN -0.003 nan 8.150 nan 0.000 0.448 26 R N -0.395 120.118 120.500 0.022 0.000 2.388 26 R HA 0.074 4.412 4.340 -0.003 0.000 0.247 26 R C -0.522 175.767 176.300 -0.018 0.000 0.931 26 R CA 0.209 56.323 56.100 0.023 0.000 1.082 26 R CB -0.749 29.602 30.300 0.085 0.000 1.135 26 R HN 0.637 nan 8.270 nan 0.000 0.525 27 N N 0.045 118.723 118.700 -0.037 0.000 2.705 27 N HA -0.186 4.552 4.740 -0.003 0.000 0.255 27 N C -0.874 174.584 175.510 -0.088 0.000 1.008 27 N CA 0.824 53.842 53.050 -0.054 0.000 0.742 27 N CB -0.810 37.656 38.487 -0.035 0.000 0.906 27 N HN 0.105 nan 8.380 nan 0.000 0.541 28 V N -0.829 118.995 119.914 -0.150 0.000 3.007 28 V HA 0.436 4.555 4.120 -0.003 0.000 0.311 28 V C -0.840 175.075 176.094 -0.298 0.000 1.120 28 V CA -0.994 61.163 62.300 -0.237 0.000 0.980 28 V CB 2.174 33.803 31.823 -0.323 0.000 1.033 28 V HN 0.217 nan 8.190 nan 0.000 0.429 29 D N 5.808 126.046 120.400 -0.270 0.000 2.401 29 D HA 0.230 4.868 4.640 -0.003 0.000 0.254 29 D C -1.607 174.514 176.300 -0.299 0.000 1.192 29 D CA -1.357 52.509 54.000 -0.223 0.000 0.885 29 D CB 1.988 42.699 40.800 -0.149 0.000 1.147 29 D HN 0.364 nan 8.370 nan 0.000 0.478 30 P HA -0.164 nan 4.420 nan 0.000 0.220 30 P C 1.227 178.507 177.300 -0.035 0.000 1.155 30 P CA 1.655 64.689 63.100 -0.110 0.000 0.880 30 P CB 0.095 31.831 31.700 0.060 0.000 0.790 31 G N -0.740 108.052 108.800 -0.013 0.000 2.498 31 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 31 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 31 G C 1.433 176.328 174.900 -0.010 0.000 1.119 31 G CA 0.528 45.647 45.100 0.033 0.000 0.766 31 G HN 0.306 nan 8.290 nan 0.000 0.552 32 K N -0.541 119.778 120.400 -0.134 0.000 2.148 32 K HA 0.100 4.418 4.320 -0.003 0.000 0.204 32 K C 1.952 178.608 176.600 0.093 0.000 1.050 32 K CA 0.758 56.985 56.287 -0.099 0.000 0.942 32 K CB -0.156 32.205 32.500 -0.232 0.000 0.724 32 K HN 0.485 nan 8.250 nan 0.000 0.446 33 F N -0.701 119.171 119.950 -0.130 0.000 2.274 33 F HA -0.038 4.487 4.527 -0.003 0.000 0.288 33 F C 2.461 178.170 175.800 -0.152 0.000 1.069 33 F CA -0.030 57.853 58.000 -0.196 0.000 1.343 33 F CB -0.095 38.735 39.000 -0.282 0.000 1.089 33 F HN 0.079 nan 8.300 nan 0.000 0.517 34 H N 0.493 119.649 119.070 0.144 0.000 2.319 34 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 34 H C 2.141 177.492 175.328 0.038 0.000 1.092 34 H CA 1.596 57.683 56.048 0.065 0.000 1.302 34 H CB 0.027 29.807 29.762 0.031 0.000 1.373 34 H HN 0.171 nan 8.280 nan 0.000 0.497 35 I N -1.059 119.605 120.570 0.157 0.000 2.899 35 I HA 0.053 4.221 4.170 -0.003 0.000 0.257 35 I C 2.684 178.840 176.117 0.066 0.000 1.115 35 I CA 0.915 62.266 61.300 0.086 0.000 1.451 35 I CB -1.494 36.536 38.000 0.051 0.000 1.251 35 I HN 0.153 nan 8.210 nan 0.000 0.456 36 G N 2.527 111.359 108.800 0.054 0.000 2.545 36 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.217 36 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.217 36 G C 1.559 176.478 174.900 0.030 0.000 1.218 36 G CA 0.802 45.922 45.100 0.034 0.000 0.787 36 G HN 0.172 nan 8.290 nan 0.000 0.571 37 I N 1.056 121.625 120.570 -0.001 0.000 2.480 37 I HA 0.138 4.306 4.170 -0.003 0.000 0.251 37 I C 2.140 178.304 176.117 0.079 0.000 1.124 37 I CA 1.376 62.607 61.300 -0.116 0.000 1.444 37 I CB -1.275 36.579 38.000 -0.243 0.000 1.098 37 I HN 0.491 nan 8.210 nan 0.000 0.428 38 G N 1.863 110.706 108.800 0.072 0.000 2.248 38 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.252 38 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.252 38 G C -0.091 174.844 174.900 0.058 0.000 1.085 38 G CA -0.186 44.964 45.100 0.084 0.000 0.845 38 G HN 0.311 nan 8.290 nan 0.000 0.494 39 Q N -0.480 119.341 119.800 0.035 0.000 2.375 39 Q HA 0.594 4.932 4.340 -0.003 0.000 0.271 39 Q C 0.347 176.360 176.000 0.022 0.000 1.074 39 Q CA -0.861 54.939 55.803 -0.006 0.000 0.808 39 Q CB 1.805 30.488 28.738 -0.091 0.000 1.327 39 Q HN 0.250 nan 8.270 nan 0.000 0.441 40 D N 0.496 120.928 120.400 0.052 0.000 2.626 40 D HA 0.085 4.723 4.640 -0.003 0.000 0.274 40 D C -0.380 175.973 176.300 0.088 0.000 1.045 40 D CA 0.558 54.641 54.000 0.138 0.000 0.925 40 D CB 1.016 41.908 40.800 0.154 0.000 1.260 40 D HN 0.429 nan 8.370 nan 0.000 0.490 41 Q N 0.295 120.116 119.800 0.035 0.000 2.289 41 Q HA 0.463 4.801 4.340 -0.003 0.000 0.270 41 Q C -0.994 175.020 176.000 0.023 0.000 1.038 41 Q CA -0.272 55.574 55.803 0.072 0.000 0.812 41 Q CB 3.322 32.050 28.738 -0.015 0.000 1.300 41 Q HN -0.008 nan 8.270 nan 0.000 0.427 42 M N 1.785 121.410 119.600 0.042 0.000 2.300 42 M HA 0.683 5.161 4.480 -0.003 0.000 0.348 42 M C -1.011 175.321 176.300 0.054 0.000 1.151 42 M CA -0.553 54.741 55.300 -0.010 0.000 1.046 42 M CB 1.246 33.783 32.600 -0.106 0.000 1.647 42 M HN 0.853 nan 8.290 nan 0.000 0.451 43 A N 4.706 127.544 122.820 0.030 0.000 2.366 43 A HA 0.596 4.914 4.320 -0.003 0.000 0.272 43 A C -0.874 176.777 177.584 0.112 0.000 1.135 43 A CA -0.484 51.587 52.037 0.058 0.000 0.804 43 A CB 0.268 19.249 19.000 -0.031 0.000 1.064 43 A HN 0.684 nan 8.150 nan 0.000 0.499 44 V N 4.417 124.445 119.914 0.190 0.000 2.680 44 V HA 0.487 4.605 4.120 -0.003 0.000 0.309 44 V C -0.297 175.981 176.094 0.307 0.000 1.052 44 V CA -0.888 61.566 62.300 0.257 0.000 0.908 44 V CB 1.913 33.897 31.823 0.268 0.000 1.001 44 V HN 1.068 nan 8.190 nan 0.000 0.431 45 N N 3.764 122.645 118.700 0.301 0.000 2.229 45 N HA 0.618 5.356 4.740 -0.003 0.000 0.298 45 N C -3.269 172.374 175.510 0.223 0.000 1.114 45 N CA -1.494 51.770 53.050 0.357 0.000 0.776 45 N CB 3.467 42.270 38.487 0.527 0.000 1.501 45 N HN 0.361 nan 8.380 nan 0.000 0.474 46 P HA 0.336 nan 4.420 nan 0.000 0.280 46 P C 1.243 178.590 177.300 0.079 0.000 1.272 46 P CA -0.691 62.456 63.100 0.078 0.000 0.819 46 P CB 1.522 33.255 31.700 0.055 0.000 1.122 47 I N -0.584 120.001 120.570 0.024 0.000 2.530 47 I HA -0.203 3.965 4.170 -0.003 0.000 0.257 47 I C 1.762 177.881 176.117 0.003 0.000 1.179 47 I CA 1.661 62.962 61.300 0.000 0.000 1.440 47 I CB -1.281 36.704 38.000 -0.026 0.000 1.087 47 I HN 0.221 nan 8.210 nan 0.000 0.440 48 S N -0.376 115.341 115.700 0.027 0.000 2.607 48 S HA 0.068 4.536 4.470 -0.003 0.000 0.224 48 S C 0.656 175.280 174.600 0.041 0.000 0.969 48 S CA -0.059 58.155 58.200 0.024 0.000 0.927 48 S CB -0.375 62.852 63.200 0.044 0.000 0.772 48 S HN 0.568 nan 8.310 nan 0.000 0.533 49 Q N 1.765 121.587 119.800 0.038 0.000 2.325 49 Q HA 0.465 4.803 4.340 -0.003 0.000 0.270 49 Q C -1.313 174.529 176.000 -0.264 0.000 1.020 49 Q CA -0.690 55.075 55.803 -0.064 0.000 0.785 49 Q CB 1.670 30.489 28.738 0.135 0.000 1.259 49 Q HN 0.497 nan 8.270 nan 0.000 0.452 50 D N 1.037 121.208 120.400 -0.382 0.000 2.758 50 D HA 0.284 4.922 4.640 -0.003 0.000 0.262 50 D C 0.858 176.857 176.300 -0.502 0.000 1.113 50 D CA -0.741 53.068 54.000 -0.319 0.000 1.114 50 D CB 0.457 41.222 40.800 -0.059 0.000 1.363 50 D HN 0.248 nan 8.370 nan 0.000 0.617 51 I N 0.010 120.475 120.570 -0.175 0.000 2.264 51 I HA -0.171 3.997 4.170 -0.003 0.000 0.248 51 I C 2.270 178.314 176.117 -0.122 0.000 1.111 51 I CA 0.743 62.008 61.300 -0.057 0.000 1.382 51 I CB -0.715 37.298 38.000 0.022 0.000 1.060 51 I HN 0.261 nan 8.210 nan 0.000 0.418 52 V N 0.807 120.607 119.914 -0.189 0.000 2.307 52 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 52 V C 2.570 178.450 176.094 -0.357 0.000 1.045 52 V CA 2.230 64.329 62.300 -0.334 0.000 1.024 52 V CB -1.068 30.390 31.823 -0.607 0.000 0.651 52 V HN 0.412 nan 8.190 nan 0.000 0.449 53 T N 0.759 115.126 114.554 -0.311 0.000 2.665 53 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 53 T C 1.656 176.282 174.700 -0.123 0.000 1.035 53 T CA 2.113 64.086 62.100 -0.212 0.000 1.151 53 T CB -0.405 68.298 68.868 -0.275 0.000 0.862 53 T HN 0.374 nan 8.240 nan 0.000 0.438 54 F N 1.544 121.505 119.950 0.019 0.000 2.163 54 F HA 0.262 4.787 4.527 -0.004 0.000 0.297 54 F C 2.700 178.479 175.800 -0.034 0.000 1.094 54 F CA -0.100 57.945 58.000 0.075 0.000 1.290 54 F CB -1.534 37.608 39.000 0.237 0.000 1.017 54 F HN 0.146 nan 8.300 nan 0.000 0.483 55 A N 0.210 123.091 122.820 0.101 0.000 1.933 55 A HA 0.000 4.318 4.320 -0.003 0.000 0.218 55 A C 2.455 179.951 177.584 -0.147 0.000 1.175 55 A CA 1.828 53.858 52.037 -0.012 0.000 0.628 55 A CB -1.219 17.743 19.000 -0.064 0.000 0.814 55 A HN 0.290 nan 8.150 nan 0.000 0.444 56 A N 0.119 122.758 122.820 -0.301 0.000 1.873 56 A HA -0.160 4.158 4.320 -0.003 0.000 0.215 56 A C 1.986 179.340 177.584 -0.382 0.000 1.186 56 A CA 1.570 53.285 52.037 -0.536 0.000 0.616 56 A CB -0.584 17.748 19.000 -1.113 0.000 0.823 56 A HN 0.536 nan 8.150 nan 0.000 0.442 57 N N 0.493 119.013 118.700 -0.300 0.000 2.120 57 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 57 N C 1.977 177.389 175.510 -0.163 0.000 1.024 57 N CA 1.533 54.392 53.050 -0.317 0.000 0.852 57 N CB -0.510 37.303 38.487 -1.123 0.000 1.003 57 N HN 0.462 nan 8.380 nan 0.000 0.424 58 A N 1.193 123.972 122.820 -0.067 0.000 1.865 58 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 58 A C 2.393 179.990 177.584 0.022 0.000 1.191 58 A CA 2.212 54.292 52.037 0.071 0.000 0.623 58 A CB -0.954 18.130 19.000 0.140 0.000 0.826 58 A HN 0.335 nan 8.150 nan 0.000 0.444 59 A N -0.618 122.182 122.820 -0.034 0.000 1.930 59 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 59 A C 1.993 179.550 177.584 -0.045 0.000 1.175 59 A CA 1.767 53.776 52.037 -0.046 0.000 0.627 59 A CB -0.559 18.385 19.000 -0.094 0.000 0.815 59 A HN 0.690 nan 8.150 nan 0.000 0.443 60 E N -0.001 120.163 120.200 -0.060 0.000 2.209 60 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 60 E C 1.858 178.458 176.600 -0.000 0.000 0.993 60 E CA 0.914 57.302 56.400 -0.021 0.000 0.819 60 E CB -0.220 29.503 29.700 0.040 0.000 0.745 60 E HN 0.564 nan 8.360 nan 0.000 0.477 61 A N 0.752 123.575 122.820 0.005 0.000 2.119 61 A HA -0.035 4.283 4.320 -0.003 0.000 0.217 61 A C 1.955 179.544 177.584 0.009 0.000 1.153 61 A CA 1.100 53.143 52.037 0.010 0.000 0.692 61 A CB -0.416 18.598 19.000 0.023 0.000 0.799 61 A HN 0.526 nan 8.150 nan 0.000 0.458 62 I N -4.538 116.040 120.570 0.013 0.000 4.240 62 I HA 0.396 4.564 4.170 -0.003 0.000 0.331 62 I C -0.323 175.801 176.117 0.011 0.000 1.381 62 I CA -0.363 60.949 61.300 0.020 0.000 1.136 62 I CB 0.234 38.257 38.000 0.038 0.000 1.137 62 I HN -0.116 nan 8.210 nan 0.000 0.411 63 L N 3.281 124.502 121.223 -0.003 0.000 2.292 63 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 63 L C 0.535 177.401 176.870 -0.007 0.000 1.065 63 L CA -0.260 54.573 54.840 -0.010 0.000 0.806 63 L CB 1.458 43.498 42.059 -0.031 0.000 1.175 63 L HN 0.340 nan 8.230 nan 0.000 0.431 64 T N -1.073 113.479 114.554 -0.003 0.000 2.937 64 T HA 0.346 4.694 4.350 -0.003 0.000 0.283 64 T C 0.886 175.582 174.700 -0.007 0.000 1.012 64 T CA -0.914 61.185 62.100 -0.001 0.000 0.997 64 T CB 1.865 70.738 68.868 0.008 0.000 1.136 64 T HN 0.323 nan 8.240 nan 0.000 0.551 65 K N 0.477 120.874 120.400 -0.005 0.000 2.103 65 K HA -0.044 4.274 4.320 -0.003 0.000 0.207 65 K C 2.111 178.709 176.600 -0.004 0.000 1.048 65 K CA 1.521 57.804 56.287 -0.007 0.000 0.930 65 K CB -0.479 32.019 32.500 -0.003 0.000 0.716 65 K HN 0.694 nan 8.250 nan 0.000 0.444 66 E N 0.526 120.727 120.200 0.002 0.000 2.072 66 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 66 E C 1.503 178.107 176.600 0.006 0.000 0.985 66 E CA 1.310 57.714 56.400 0.007 0.000 0.801 66 E CB -0.154 29.552 29.700 0.010 0.000 0.750 66 E HN 0.259 nan 8.360 nan 0.000 0.452 67 D N 0.617 121.018 120.400 0.002 0.000 2.117 67 D HA -0.112 4.526 4.640 -0.003 0.000 0.198 67 D C 1.536 177.832 176.300 -0.008 0.000 0.982 67 D CA 0.963 54.963 54.000 0.001 0.000 0.828 67 D CB -0.148 40.650 40.800 -0.003 0.000 0.967 67 D HN 0.092 nan 8.370 nan 0.000 0.464 68 K N 0.542 120.929 120.400 -0.021 0.000 2.281 68 K HA -0.100 4.218 4.320 -0.003 0.000 0.203 68 K C 1.893 178.481 176.600 -0.021 0.000 1.046 68 K CA 0.832 57.096 56.287 -0.039 0.000 0.938 68 K CB 0.077 32.542 32.500 -0.058 0.000 0.737 68 K HN 0.215 nan 8.250 nan 0.000 0.458 69 E N -0.555 119.645 120.200 0.001 0.000 2.276 69 E HA 0.032 4.380 4.350 -0.003 0.000 0.193 69 E C 1.678 178.301 176.600 0.038 0.000 0.983 69 E CA 0.511 56.925 56.400 0.023 0.000 0.861 69 E CB 0.279 29.993 29.700 0.023 0.000 0.817 69 E HN 0.309 nan 8.360 nan 0.000 0.485 70 A N 0.790 123.629 122.820 0.031 0.000 2.081 70 A HA 0.111 4.429 4.320 -0.003 0.000 0.214 70 A C 1.054 178.670 177.584 0.054 0.000 1.158 70 A CA -0.059 52.002 52.037 0.040 0.000 0.724 70 A CB -0.056 18.963 19.000 0.032 0.000 0.826 70 A HN 0.057 nan 8.150 nan 0.000 0.463 71 I N 1.968 122.564 120.570 0.044 0.000 2.505 71 I HA 0.021 4.189 4.170 -0.003 0.000 0.287 71 I C 0.247 176.407 176.117 0.073 0.000 1.104 71 I CA -0.051 61.279 61.300 0.050 0.000 1.387 71 I CB 0.806 38.816 38.000 0.016 0.000 1.404 71 I HN 0.362 nan 8.210 nan 0.000 0.528 72 D N 6.405 126.859 120.400 0.091 0.000 2.501 72 D HA 0.177 4.815 4.640 -0.003 0.000 0.224 72 D C -0.077 176.232 176.300 0.015 0.000 1.202 72 D CA -0.165 53.888 54.000 0.089 0.000 0.829 72 D CB 0.582 41.456 40.800 0.124 0.000 1.023 72 D HN 0.431 nan 8.370 nan 0.000 0.499 73 M N 0.606 120.191 119.600 -0.024 0.000 2.325 73 M HA 0.376 4.854 4.480 -0.003 0.000 0.285 73 M C -2.410 173.814 176.300 -0.128 0.000 1.119 73 M CA -0.554 54.680 55.300 -0.109 0.000 0.959 73 M CB 2.512 34.974 32.600 -0.231 0.000 1.737 73 M HN -0.237 nan 8.290 nan 0.000 0.486 74 V N 6.151 125.952 119.914 -0.188 0.000 2.483 74 V HA 0.604 4.722 4.120 -0.003 0.000 0.297 74 V C -0.796 175.045 176.094 -0.421 0.000 1.027 74 V CA -0.431 61.743 62.300 -0.210 0.000 0.855 74 V CB 1.908 33.673 31.823 -0.097 0.000 0.995 74 V HN 0.765 nan 8.190 nan 0.000 0.424 75 I N 5.141 125.462 120.570 -0.416 0.000 2.436 75 I HA 0.577 4.745 4.170 -0.003 0.000 0.289 75 I C -0.727 175.205 176.117 -0.307 0.000 1.010 75 I CA -0.899 60.078 61.300 -0.539 0.000 1.098 75 I CB 2.249 39.929 38.000 -0.534 0.000 1.266 75 I HN 0.240 nan 8.210 nan 0.000 0.434 76 V N 4.403 124.164 119.914 -0.256 0.000 2.495 76 V HA 0.668 4.786 4.120 -0.003 0.000 0.298 76 V C 0.373 176.410 176.094 -0.096 0.000 1.031 76 V CA -0.494 61.721 62.300 -0.141 0.000 0.871 76 V CB 1.813 33.575 31.823 -0.101 0.000 0.988 76 V HN 0.896 nan 8.190 nan 0.000 0.432 77 G N 1.826 110.584 108.800 -0.070 0.000 2.422 77 G HA2 0.635 4.593 3.960 -0.003 0.000 0.317 77 G HA3 0.635 4.593 3.960 -0.003 0.000 0.317 77 G C -0.588 174.320 174.900 0.012 0.000 1.210 77 G CA -0.312 44.763 45.100 -0.041 0.000 0.930 77 G HN 0.744 nan 8.290 nan 0.000 0.468 78 T N 0.195 114.769 114.554 0.033 0.000 2.786 78 T HA 0.476 4.824 4.350 -0.003 0.000 0.316 78 T C -0.498 174.242 174.700 0.066 0.000 1.503 78 T CA -0.406 61.738 62.100 0.074 0.000 1.019 78 T CB 1.592 70.507 68.868 0.079 0.000 1.415 78 T HN 0.668 nan 8.240 nan 0.000 0.496 79 E N 0.561 120.814 120.200 0.088 0.000 2.921 79 E HA 0.381 4.729 4.350 -0.003 0.000 0.203 79 E C -0.314 176.349 176.600 0.105 0.000 0.975 79 E CA -0.497 55.940 56.400 0.061 0.000 1.225 79 E CB 0.621 30.310 29.700 -0.019 0.000 1.048 79 E HN 0.200 nan 8.360 nan 0.000 0.477 80 S N 1.152 116.931 115.700 0.130 0.000 2.661 80 S HA 0.136 4.604 4.470 -0.003 0.000 0.245 80 S C 0.174 174.826 174.600 0.087 0.000 1.117 80 S CA -0.368 57.914 58.200 0.137 0.000 1.091 80 S CB 0.524 63.841 63.200 0.195 0.000 0.887 80 S HN 0.425 nan 8.310 nan 0.000 0.491 81 S N 1.633 117.373 115.700 0.067 0.000 2.580 81 S HA 0.285 4.753 4.470 -0.003 0.000 0.266 81 S C 1.019 175.639 174.600 0.034 0.000 1.354 81 S CA -0.515 57.713 58.200 0.047 0.000 1.008 81 S CB 0.069 63.294 63.200 0.043 0.000 0.898 81 S HN 0.587 nan 8.310 nan 0.000 0.555 82 I N -3.041 117.547 120.570 0.029 0.000 4.240 82 I HA 0.511 4.679 4.170 -0.003 0.000 0.331 82 I C -0.016 176.112 176.117 0.019 0.000 1.381 82 I CA -0.320 60.993 61.300 0.021 0.000 1.136 82 I CB 0.308 38.325 38.000 0.029 0.000 1.137 82 I HN 0.469 nan 8.210 nan 0.000 0.411 83 D N 1.464 121.877 120.400 0.022 0.000 2.859 83 D HA 0.190 4.828 4.640 -0.003 0.000 0.223 83 D C -0.032 176.281 176.300 0.022 0.000 1.218 83 D CA -0.170 53.842 54.000 0.020 0.000 0.850 83 D CB 2.297 43.109 40.800 0.021 0.000 1.656 83 D HN -0.005 nan 8.370 nan 0.000 0.484 84 E N 0.655 120.867 120.200 0.020 0.000 2.474 84 E HA 0.010 4.358 4.350 -0.003 0.000 0.194 84 E C 0.818 177.432 176.600 0.022 0.000 1.041 84 E CA 0.255 56.669 56.400 0.024 0.000 0.874 84 E CB 0.921 30.634 29.700 0.022 0.000 0.914 84 E HN 0.312 nan 8.360 nan 0.000 0.498 85 S N -0.207 115.504 115.700 0.019 0.000 3.039 85 S HA 0.092 4.560 4.470 -0.003 0.000 0.251 85 S C 0.714 175.326 174.600 0.019 0.000 1.064 85 S CA -0.176 58.034 58.200 0.017 0.000 0.822 85 S CB 0.422 63.630 63.200 0.012 0.000 0.802 85 S HN -0.022 nan 8.310 nan 0.000 0.519 86 K N 1.978 122.388 120.400 0.018 0.000 2.258 86 K HA 0.601 4.919 4.320 -0.003 0.000 0.284 86 K C -0.510 176.101 176.600 0.020 0.000 1.051 86 K CA -0.190 56.107 56.287 0.017 0.000 0.923 86 K CB 1.042 33.550 32.500 0.014 0.000 1.046 86 K HN 0.366 nan 8.250 nan 0.000 0.474 87 A N 3.426 126.259 122.820 0.021 0.000 2.401 87 A HA 0.377 4.696 4.320 -0.003 0.000 0.259 87 A C 0.992 178.571 177.584 -0.008 0.000 1.103 87 A CA 0.189 52.237 52.037 0.018 0.000 0.789 87 A CB 0.832 19.855 19.000 0.038 0.000 1.035 87 A HN 0.968 nan 8.150 nan 0.000 0.491 88 A N 2.217 125.026 122.820 -0.018 0.000 2.070 88 A HA 0.176 4.494 4.320 -0.003 0.000 0.220 88 A C 2.188 179.727 177.584 -0.075 0.000 1.159 88 A CA 1.937 53.948 52.037 -0.044 0.000 0.656 88 A CB -0.688 18.285 19.000 -0.045 0.000 0.800 88 A HN 1.617 nan 8.150 nan 0.000 0.453 89 A N -0.383 122.391 122.820 -0.077 0.000 1.972 89 A HA 0.006 4.324 4.320 -0.003 0.000 0.219 89 A C 2.142 179.690 177.584 -0.061 0.000 1.169 89 A CA 1.689 53.665 52.037 -0.103 0.000 0.635 89 A CB -0.738 18.166 19.000 -0.160 0.000 0.810 89 A HN 0.386 nan 8.150 nan 0.000 0.446 90 V N -0.559 119.327 119.914 -0.047 0.000 2.343 90 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 90 V C 2.510 178.600 176.094 -0.006 0.000 1.051 90 V CA 1.980 64.261 62.300 -0.032 0.000 1.036 90 V CB -0.784 31.019 31.823 -0.033 0.000 0.654 90 V HN 0.372 nan 8.190 nan 0.000 0.451 91 V N -0.435 119.454 119.914 -0.042 0.000 2.379 91 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 91 V C 2.327 178.339 176.094 -0.136 0.000 1.044 91 V CA 1.757 64.012 62.300 -0.075 0.000 1.036 91 V CB -0.446 31.311 31.823 -0.111 0.000 0.664 91 V HN 0.491 nan 8.190 nan 0.000 0.453 92 L N -0.037 121.093 121.223 -0.155 0.000 2.017 92 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 92 L C 2.541 179.330 176.870 -0.136 0.000 1.073 92 L CA 2.229 56.950 54.840 -0.200 0.000 0.745 92 L CB -1.031 40.924 42.059 -0.174 0.000 0.894 92 L HN 0.476 nan 8.230 nan 0.000 0.432 93 H N -0.014 118.967 119.070 -0.149 0.000 2.390 93 H HA -0.238 4.316 4.556 -0.003 0.000 0.298 93 H C 2.398 177.662 175.328 -0.108 0.000 1.106 93 H CA 2.216 58.192 56.048 -0.120 0.000 1.297 93 H CB 0.142 29.843 29.762 -0.102 0.000 1.375 93 H HN 0.401 nan 8.280 nan 0.000 0.509 94 R N 0.262 120.758 120.500 -0.006 0.000 2.057 94 R HA -0.037 4.301 4.340 -0.003 0.000 0.229 94 R C 2.792 179.031 176.300 -0.101 0.000 1.136 94 R CA 1.066 57.143 56.100 -0.039 0.000 0.952 94 R CB -0.148 30.161 30.300 0.015 0.000 0.848 94 R HN 0.292 nan 8.270 nan 0.000 0.430 95 L N 0.379 121.525 121.223 -0.129 0.000 2.191 95 L HA -0.135 4.204 4.340 -0.003 0.000 0.212 95 L C 2.179 178.952 176.870 -0.161 0.000 1.103 95 L CA 0.742 55.497 54.840 -0.141 0.000 0.769 95 L CB -0.222 41.650 42.059 -0.312 0.000 0.908 95 L HN 0.280 nan 8.230 nan 0.000 0.438 96 M N -0.586 118.887 119.600 -0.211 0.000 2.556 96 M HA 0.171 4.649 4.480 -0.003 0.000 0.245 96 M C 1.503 177.704 176.300 -0.165 0.000 1.128 96 M CA 0.553 55.740 55.300 -0.188 0.000 1.069 96 M CB -1.012 31.466 32.600 -0.203 0.000 1.469 96 M HN 0.341 nan 8.290 nan 0.000 0.494 97 G N 1.864 110.550 108.800 -0.191 0.000 2.221 97 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.265 97 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.265 97 G C 0.188 174.951 174.900 -0.228 0.000 1.041 97 G CA -0.018 44.975 45.100 -0.178 0.000 0.807 97 G HN 0.470 nan 8.290 nan 0.000 0.502 98 I N 0.498 120.830 120.570 -0.396 0.000 2.696 98 I HA 0.265 4.433 4.170 -0.003 0.000 0.284 98 I C 1.254 177.194 176.117 -0.296 0.000 1.129 98 I CA -0.651 60.433 61.300 -0.360 0.000 1.410 98 I CB 0.715 38.455 38.000 -0.435 0.000 1.399 98 I HN 0.490 nan 8.210 nan 0.000 0.579 99 Q N 8.011 127.763 119.800 -0.081 0.000 2.386 99 Q HA 0.030 4.368 4.340 -0.003 0.000 0.282 99 Q C -1.887 174.164 176.000 0.085 0.000 1.050 99 Q CA -0.828 54.975 55.803 0.001 0.000 0.918 99 Q CB -0.383 28.398 28.738 0.072 0.000 1.266 99 Q HN 0.378 nan 8.270 nan 0.000 0.423 100 P HA -0.228 nan 4.420 nan 0.000 0.216 100 P C -0.356 176.781 177.300 -0.273 0.000 1.150 100 P CA 1.357 64.350 63.100 -0.179 0.000 0.843 100 P CB 0.015 31.420 31.700 -0.493 0.000 0.787 101 F N 0.846 120.832 119.950 0.061 0.000 2.662 101 F HA 0.391 4.916 4.527 -0.003 0.000 0.365 101 F C 1.252 177.063 175.800 0.018 0.000 1.222 101 F CA -0.548 57.465 58.000 0.022 0.000 1.315 101 F CB -0.503 38.505 39.000 0.015 0.000 1.711 101 F HN 0.018 nan 8.300 nan 0.000 0.651 102 A N 1.715 124.587 122.820 0.087 0.000 2.469 102 A HA 0.759 5.077 4.320 -0.003 0.000 0.299 102 A C -0.777 176.784 177.584 -0.040 0.000 1.098 102 A CA -1.018 51.045 52.037 0.044 0.000 0.737 102 A CB 1.430 20.489 19.000 0.099 0.000 1.312 102 A HN 0.457 nan 8.150 nan 0.000 0.414 103 R N 0.849 121.343 120.500 -0.010 0.000 2.312 103 R HA 0.643 4.981 4.340 -0.003 0.000 0.311 103 R C -1.190 175.116 176.300 0.011 0.000 1.004 103 R CA 0.032 56.153 56.100 0.035 0.000 0.902 103 R CB 0.963 31.315 30.300 0.086 0.000 1.073 103 R HN 0.636 nan 8.270 nan 0.000 0.457 104 S N 4.581 120.303 115.700 0.036 0.000 2.571 104 S HA 0.640 5.109 4.470 -0.003 0.000 0.284 104 S C -1.505 173.142 174.600 0.078 0.000 1.128 104 S CA -0.630 57.523 58.200 -0.078 0.000 0.970 104 S CB 1.049 64.169 63.200 -0.133 0.000 1.039 104 S HN 0.551 nan 8.310 nan 0.000 0.485 105 F N -0.181 119.729 119.950 -0.067 0.000 2.741 105 F HA 0.674 5.199 4.527 -0.003 0.000 0.311 105 F C -0.990 174.781 175.800 -0.049 0.000 1.149 105 F CA -1.084 56.883 58.000 -0.055 0.000 0.930 105 F CB 0.952 39.919 39.000 -0.055 0.000 1.312 105 F HN 0.459 nan 8.300 nan 0.000 0.450 106 E N 1.463 121.772 120.200 0.180 0.000 2.202 106 E HA 0.679 5.027 4.350 -0.003 0.000 0.272 106 E C -1.529 175.177 176.600 0.177 0.000 0.951 106 E CA -0.855 55.595 56.400 0.083 0.000 0.813 106 E CB 1.800 31.533 29.700 0.054 0.000 1.151 106 E HN 0.690 nan 8.360 nan 0.000 0.398 107 I N 3.715 124.343 120.570 0.097 0.000 2.436 107 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 107 I C -0.375 175.770 176.117 0.048 0.000 1.010 107 I CA -0.712 60.647 61.300 0.098 0.000 1.098 107 I CB 1.747 39.789 38.000 0.070 0.000 1.266 107 I HN 0.311 nan 8.210 nan 0.000 0.434 108 K N 6.061 126.493 120.400 0.053 0.000 2.425 108 K HA 0.357 4.675 4.320 -0.003 0.000 0.259 108 K C -0.871 175.759 176.600 0.050 0.000 0.978 108 K CA -0.210 56.105 56.287 0.046 0.000 0.883 108 K CB 1.074 33.604 32.500 0.051 0.000 1.110 108 K HN 0.430 nan 8.250 nan 0.000 0.436 109 E N 4.129 124.357 120.200 0.048 0.000 2.956 109 E HA 0.216 4.564 4.350 -0.003 0.000 0.353 109 E C -0.306 176.311 176.600 0.029 0.000 1.131 109 E CA 0.457 56.895 56.400 0.064 0.000 0.851 109 E CB 0.274 30.070 29.700 0.160 0.000 1.500 109 E HN 0.827 nan 8.360 nan 0.000 0.384 110 A N 0.781 123.595 122.820 -0.010 0.000 5.476 110 A HA -0.382 3.936 4.320 -0.003 0.000 0.327 110 A C 1.517 179.030 177.584 -0.118 0.000 1.778 110 A CA 1.656 53.629 52.037 -0.106 0.000 0.721 110 A CB -1.809 17.094 19.000 -0.161 0.000 1.388 110 A HN 1.020 nan 8.150 nan 0.000 0.397 111 C N -2.740 116.450 119.300 -0.184 0.000 2.573 111 C HA 0.413 4.871 4.460 -0.003 0.000 0.273 111 C C 1.774 176.748 174.990 -0.028 0.000 1.346 111 C CA 1.038 59.994 59.018 -0.103 0.000 1.702 111 C CB -1.946 25.654 27.740 -0.234 0.000 1.751 111 C HN 0.719 nan 8.230 nan 0.000 0.583 112 Y N 2.611 122.822 120.300 -0.147 0.000 2.510 112 Y HA 0.291 4.839 4.550 -0.003 0.000 0.273 112 Y C 2.132 178.015 175.900 -0.029 0.000 1.119 112 Y CA 0.203 58.245 58.100 -0.097 0.000 1.286 112 Y CB -0.661 37.709 38.460 -0.151 0.000 1.061 112 Y HN 0.247 nan 8.280 nan 0.000 0.542 113 G N 0.809 109.543 108.800 -0.110 0.000 2.556 113 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.220 113 G HA3 -0.416 3.542 3.960 -0.003 0.000 0.220 113 G C 1.817 176.584 174.900 -0.221 0.000 1.156 113 G CA 1.372 46.380 45.100 -0.153 0.000 0.766 113 G HN 0.550 nan 8.290 nan 0.000 0.583 114 A N -0.487 122.226 122.820 -0.178 0.000 1.929 114 A HA 0.094 4.412 4.320 -0.003 0.000 0.216 114 A C 2.521 179.925 177.584 -0.300 0.000 1.176 114 A CA 2.264 54.166 52.037 -0.226 0.000 0.628 114 A CB -0.683 18.180 19.000 -0.228 0.000 0.816 114 A HN 0.305 nan 8.150 nan 0.000 0.444 115 T N 0.321 114.713 114.554 -0.270 0.000 2.777 115 T HA -0.005 4.343 4.350 -0.003 0.000 0.266 115 T C 2.232 176.655 174.700 -0.462 0.000 1.040 115 T CA 1.430 63.387 62.100 -0.239 0.000 1.141 115 T CB -0.395 68.357 68.868 -0.193 0.000 0.868 115 T HN 0.576 nan 8.240 nan 0.000 0.444 116 A N 1.484 123.891 122.820 -0.688 0.000 1.883 116 A HA 0.054 4.372 4.320 -0.003 0.000 0.217 116 A C 2.645 180.103 177.584 -0.211 0.000 1.186 116 A CA 1.954 53.737 52.037 -0.423 0.000 0.624 116 A CB -1.422 17.383 19.000 -0.325 0.000 0.822 116 A HN 0.511 nan 8.150 nan 0.000 0.444 117 G N -0.488 108.196 108.800 -0.194 0.000 2.450 117 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.220 117 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.220 117 G C 1.469 176.287 174.900 -0.138 0.000 1.130 117 G CA 1.259 46.278 45.100 -0.134 0.000 0.760 117 G HN 0.518 nan 8.290 nan 0.000 0.557 118 L N 0.086 121.200 121.223 -0.182 0.000 2.072 118 L HA 0.038 4.376 4.340 -0.003 0.000 0.205 118 L C 2.705 179.502 176.870 -0.123 0.000 1.079 118 L CA 1.666 56.417 54.840 -0.148 0.000 0.752 118 L CB -0.452 41.514 42.059 -0.154 0.000 0.906 118 L HN 0.113 nan 8.230 nan 0.000 0.436 119 Q N -0.238 119.456 119.800 -0.176 0.000 2.079 119 Q HA -0.116 4.222 4.340 -0.003 0.000 0.200 119 Q C 2.360 178.324 176.000 -0.061 0.000 0.974 119 Q CA 1.816 57.528 55.803 -0.152 0.000 0.840 119 Q CB -0.510 28.108 28.738 -0.199 0.000 0.898 119 Q HN 0.531 nan 8.270 nan 0.000 0.430 120 L N 0.180 121.380 121.223 -0.039 0.000 2.109 120 L HA -0.087 4.251 4.340 -0.003 0.000 0.207 120 L C 2.469 179.372 176.870 0.056 0.000 1.086 120 L CA 0.898 55.750 54.840 0.020 0.000 0.760 120 L CB -0.629 41.456 42.059 0.042 0.000 0.910 120 L HN 0.106 nan 8.230 nan 0.000 0.437 121 A N 0.418 123.253 122.820 0.026 0.000 1.877 121 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 121 A C 2.386 180.027 177.584 0.094 0.000 1.186 121 A CA 2.084 54.157 52.037 0.060 0.000 0.620 121 A CB -0.510 18.491 19.000 0.001 0.000 0.822 121 A HN 0.344 nan 8.150 nan 0.000 0.443 122 K N -0.399 120.023 120.400 0.037 0.000 2.020 122 K HA -0.271 4.047 4.320 -0.003 0.000 0.212 122 K C 1.833 178.459 176.600 0.045 0.000 1.050 122 K CA 1.947 58.253 56.287 0.031 0.000 0.929 122 K CB -0.304 32.196 32.500 -0.001 0.000 0.714 122 K HN 0.430 nan 8.250 nan 0.000 0.443 123 N N 0.347 119.075 118.700 0.047 0.000 2.036 123 N HA -0.218 4.520 4.740 -0.003 0.000 0.195 123 N C 1.783 177.341 175.510 0.080 0.000 1.037 123 N CA 1.746 54.824 53.050 0.047 0.000 0.855 123 N CB -0.824 37.693 38.487 0.050 0.000 1.033 123 N HN 0.417 nan 8.380 nan 0.000 0.423 124 H N 0.684 119.783 119.070 0.048 0.000 2.319 124 H HA -0.020 4.534 4.556 -0.003 0.000 0.297 124 H C 1.866 177.265 175.328 0.118 0.000 1.097 124 H CA 1.786 57.902 56.048 0.114 0.000 1.285 124 H CB -0.320 29.515 29.762 0.122 0.000 1.368 124 H HN -0.033 nan 8.280 nan 0.000 0.495 125 V N 0.644 120.581 119.914 0.039 0.000 2.515 125 V HA -0.204 3.914 4.120 -0.003 0.000 0.250 125 V C 2.716 178.772 176.094 -0.064 0.000 1.058 125 V CA 1.411 63.694 62.300 -0.028 0.000 1.064 125 V CB -1.209 30.639 31.823 0.042 0.000 0.675 125 V HN 0.693 nan 8.190 nan 0.000 0.461 126 A N -0.155 122.635 122.820 -0.051 0.000 1.902 126 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 126 A C 2.194 179.698 177.584 -0.133 0.000 1.181 126 A CA 1.667 53.666 52.037 -0.064 0.000 0.623 126 A CB -0.424 18.551 19.000 -0.042 0.000 0.818 126 A HN 0.500 nan 8.150 nan 0.000 0.443 127 L N -1.794 119.294 121.223 -0.225 0.000 2.179 127 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 127 L C 0.392 176.884 176.870 -0.629 0.000 1.096 127 L CA 0.731 55.313 54.840 -0.430 0.000 0.779 127 L CB -0.236 41.493 42.059 -0.550 0.000 0.922 127 L HN 0.515 nan 8.230 nan 0.000 0.443 128 H N -0.947 117.999 119.070 -0.207 0.000 2.380 128 H HA 0.149 4.703 4.556 -0.003 0.000 0.231 128 H C -1.733 173.501 175.328 -0.157 0.000 1.415 128 H CA -1.511 54.415 56.048 -0.202 0.000 1.433 128 H CB 0.423 29.984 29.762 -0.335 0.000 1.544 128 H HN -0.073 nan 8.280 nan 0.000 0.503 129 P HA -0.221 nan 4.420 nan 0.000 0.221 129 P C 0.632 177.935 177.300 0.004 0.000 1.141 129 P CA 1.293 64.383 63.100 -0.016 0.000 0.794 129 P CB 0.448 32.134 31.700 -0.023 0.000 0.764 130 D N -2.073 118.336 120.400 0.015 0.000 2.350 130 D HA 0.007 4.645 4.640 -0.003 0.000 0.213 130 D C 0.563 176.879 176.300 0.028 0.000 1.031 130 D CA 0.402 54.413 54.000 0.019 0.000 0.861 130 D CB -0.022 40.790 40.800 0.020 0.000 0.926 130 D HN 0.094 nan 8.370 nan 0.000 0.520 131 K N 0.756 121.175 120.400 0.032 0.000 2.123 131 K HA 0.493 4.811 4.320 -0.003 0.000 0.248 131 K C 0.064 176.710 176.600 0.077 0.000 0.969 131 K CA -0.499 55.823 56.287 0.058 0.000 0.882 131 K CB 2.182 34.723 32.500 0.069 0.000 1.080 131 K HN -0.059 nan 8.250 nan 0.000 0.441 132 K N 0.388 120.845 120.400 0.095 0.000 2.395 132 K HA 0.575 4.893 4.320 -0.003 0.000 0.247 132 K C -1.026 175.635 176.600 0.101 0.000 0.973 132 K CA -0.942 55.395 56.287 0.084 0.000 0.828 132 K CB 2.207 34.734 32.500 0.046 0.000 1.272 132 K HN 0.156 nan 8.250 nan 0.000 0.439 133 V N 2.372 122.330 119.914 0.073 0.000 2.709 133 V HA 0.333 4.451 4.120 -0.003 0.000 0.308 133 V C -1.231 174.851 176.094 -0.021 0.000 1.062 133 V CA -0.981 61.335 62.300 0.027 0.000 0.901 133 V CB 1.772 33.614 31.823 0.030 0.000 1.003 133 V HN 0.536 nan 8.190 nan 0.000 0.425 134 L N 6.092 127.281 121.223 -0.057 0.000 2.272 134 L HA 0.702 5.040 4.340 -0.003 0.000 0.289 134 L C -0.607 176.193 176.870 -0.116 0.000 1.032 134 L CA 0.187 54.984 54.840 -0.072 0.000 0.810 134 L CB 1.420 43.434 42.059 -0.076 0.000 1.205 134 L HN 0.457 nan 8.230 nan 0.000 0.422 135 V N 6.225 126.071 119.914 -0.114 0.000 2.407 135 V HA 0.553 4.671 4.120 -0.003 0.000 0.291 135 V C -0.523 175.487 176.094 -0.142 0.000 1.018 135 V CA -0.575 61.633 62.300 -0.155 0.000 0.842 135 V CB 1.825 33.544 31.823 -0.172 0.000 0.996 135 V HN 0.530 nan 8.190 nan 0.000 0.426 136 V N 3.927 123.760 119.914 -0.135 0.000 2.540 136 V HA 0.816 4.934 4.120 -0.003 0.000 0.302 136 V C 0.247 176.296 176.094 -0.074 0.000 1.035 136 V CA -0.626 61.620 62.300 -0.090 0.000 0.873 136 V CB 1.972 33.756 31.823 -0.065 0.000 0.992 136 V HN 0.937 nan 8.190 nan 0.000 0.428 137 A N 3.611 126.407 122.820 -0.040 0.000 2.292 137 A HA 0.957 5.275 4.320 -0.003 0.000 0.319 137 A C -0.048 177.587 177.584 0.085 0.000 1.206 137 A CA -0.178 51.864 52.037 0.007 0.000 0.835 137 A CB 1.173 20.191 19.000 0.031 0.000 1.164 137 A HN 1.545 nan 8.150 nan 0.000 0.505 138 A N 2.835 125.724 122.820 0.114 0.000 2.437 138 A HA 0.735 5.053 4.320 -0.003 0.000 0.293 138 A C -1.359 176.355 177.584 0.217 0.000 1.038 138 A CA -0.499 51.649 52.037 0.184 0.000 0.708 138 A CB 1.351 20.447 19.000 0.160 0.000 1.251 138 A HN 0.755 nan 8.150 nan 0.000 0.409 139 D N 0.885 121.449 120.400 0.273 0.000 2.623 139 D HA 0.474 5.112 4.640 -0.003 0.000 0.241 139 D C -1.376 175.091 176.300 0.279 0.000 1.241 139 D CA -0.154 54.025 54.000 0.298 0.000 0.788 139 D CB 1.988 43.023 40.800 0.392 0.000 1.413 139 D HN 0.443 nan 8.370 nan 0.000 0.429 140 I N 1.152 121.884 120.570 0.270 0.000 2.439 140 I HA 0.455 4.623 4.170 -0.003 0.000 0.285 140 I C -0.306 175.892 176.117 0.135 0.000 1.021 140 I CA -0.688 60.737 61.300 0.210 0.000 1.091 140 I CB 1.894 40.032 38.000 0.230 0.000 1.242 140 I HN 0.311 nan 8.210 nan 0.000 0.439 141 A N 7.630 130.411 122.820 -0.066 0.000 2.444 141 A HA 0.587 4.905 4.320 -0.003 0.000 0.332 141 A C -0.335 177.248 177.584 -0.002 0.000 1.430 141 A CA -0.515 51.393 52.037 -0.215 0.000 0.975 141 A CB 0.088 18.581 19.000 -0.845 0.000 1.147 141 A HN 0.622 nan 8.150 nan 0.000 0.524 142 K N 1.709 122.145 120.400 0.060 0.000 2.259 142 K HA 0.500 4.818 4.320 -0.003 0.000 0.252 142 K C -0.961 175.700 176.600 0.101 0.000 0.936 142 K CA -0.475 55.980 56.287 0.280 0.000 0.810 142 K CB 1.795 34.502 32.500 0.345 0.000 1.143 142 K HN 0.653 nan 8.250 nan 0.000 0.427 143 Y N -0.077 120.426 120.300 0.339 0.000 2.512 143 Y HA 0.234 4.782 4.550 -0.003 0.000 0.268 143 Y C 0.842 176.515 175.900 -0.378 0.000 1.102 143 Y CA 0.209 58.354 58.100 0.076 0.000 1.261 143 Y CB 1.711 40.206 38.460 0.059 0.000 1.250 143 Y HN 0.929 nan 8.280 nan 0.000 0.506 144 G N 0.289 109.021 108.800 -0.113 0.000 2.402 144 G HA2 0.031 3.989 3.960 -0.003 0.000 0.666 144 G HA3 0.031 3.989 3.960 -0.003 0.000 0.666 144 G C -1.570 173.133 174.900 -0.328 0.000 1.402 144 G CA -1.357 43.520 45.100 -0.370 0.000 0.920 144 G HN 0.024 nan 8.290 nan 0.000 0.651 145 L N 1.857 122.858 121.223 -0.370 0.000 2.426 145 L HA 0.361 4.699 4.340 -0.003 0.000 0.271 145 L C 1.348 178.113 176.870 -0.175 0.000 1.169 145 L CA 0.079 54.704 54.840 -0.359 0.000 0.836 145 L CB 0.395 42.277 42.059 -0.294 0.000 1.112 145 L HN 0.728 nan 8.230 nan 0.000 0.465 146 N N -0.091 118.537 118.700 -0.120 0.000 2.741 146 N HA -0.178 4.560 4.740 -0.003 0.000 0.250 146 N C -0.349 175.122 175.510 -0.066 0.000 1.115 146 N CA 0.871 53.883 53.050 -0.065 0.000 0.724 146 N CB -1.114 37.343 38.487 -0.050 0.000 1.090 146 N HN 0.642 nan 8.380 nan 0.000 0.558 147 S N -0.921 114.726 115.700 -0.089 0.000 2.652 147 S HA 0.536 5.005 4.470 -0.003 0.000 0.270 147 S C 1.769 176.319 174.600 -0.084 0.000 1.243 147 S CA -0.203 57.951 58.200 -0.076 0.000 0.999 147 S CB 1.638 64.804 63.200 -0.057 0.000 0.973 147 S HN 0.392 nan 8.310 nan 0.000 0.544 148 G N 0.966 109.714 108.800 -0.086 0.000 2.404 148 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.215 148 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.215 148 G C 1.264 176.039 174.900 -0.209 0.000 1.174 148 G CA 0.612 45.648 45.100 -0.108 0.000 0.780 148 G HN 0.780 nan 8.290 nan 0.000 0.537 149 G N 0.091 108.702 108.800 -0.316 0.000 2.744 149 G HA2 0.004 3.963 3.960 -0.003 0.000 0.211 149 G HA3 0.004 3.963 3.960 -0.003 0.000 0.211 149 G C 1.272 175.965 174.900 -0.345 0.000 1.143 149 G CA 0.881 45.620 45.100 -0.602 0.000 0.788 149 G HN 0.553 nan 8.290 nan 0.000 0.534 150 E N 1.252 121.358 120.200 -0.155 0.000 2.136 150 E HA -0.211 4.137 4.350 -0.003 0.000 0.208 150 E C -0.265 176.201 176.600 -0.224 0.000 1.035 150 E CA 1.723 58.058 56.400 -0.108 0.000 0.838 150 E CB -0.372 29.250 29.700 -0.130 0.000 0.748 150 E HN 0.388 nan 8.360 nan 0.000 0.459 151 P HA -0.071 nan 4.420 nan 0.000 0.234 151 P C 0.768 177.817 177.300 -0.419 0.000 1.167 151 P CA 1.569 64.261 63.100 -0.681 0.000 0.763 151 P CB -0.059 30.809 31.700 -1.387 0.000 0.835 152 T N -5.676 108.720 114.554 -0.262 0.000 3.069 152 T HA 0.158 4.506 4.350 -0.003 0.000 0.252 152 T C 0.762 175.494 174.700 0.054 0.000 1.053 152 T CA -0.271 61.767 62.100 -0.104 0.000 0.964 152 T CB -0.524 68.301 68.868 -0.071 0.000 1.005 152 T HN 0.075 nan 8.240 nan 0.000 0.532 153 Q N 0.622 120.474 119.800 0.087 0.000 2.479 153 Q HA 0.525 4.863 4.340 -0.003 0.000 0.267 153 Q C 0.390 176.412 176.000 0.037 0.000 1.071 153 Q CA 0.403 56.298 55.803 0.153 0.000 0.935 153 Q CB 0.530 29.397 28.738 0.214 0.000 1.295 153 Q HN 0.644 nan 8.270 nan 0.000 0.476 154 G N -1.061 107.747 108.800 0.013 0.000 2.495 154 G HA2 0.679 4.637 3.960 -0.003 0.000 0.294 154 G HA3 0.679 4.637 3.960 -0.003 0.000 0.294 154 G C -2.054 172.831 174.900 -0.025 0.000 1.397 154 G CA -0.117 44.964 45.100 -0.031 0.000 0.790 154 G HN 0.739 nan 8.290 nan 0.000 0.486 155 A N -1.660 121.128 122.820 -0.053 0.000 2.590 155 A HA 1.108 5.426 4.320 -0.003 0.000 0.296 155 A C -0.016 177.427 177.584 -0.237 0.000 1.050 155 A CA 0.487 52.497 52.037 -0.046 0.000 0.697 155 A CB 1.191 20.225 19.000 0.056 0.000 1.277 155 A HN 2.747 nan 8.150 nan 0.000 0.411 156 G N -0.845 107.792 108.800 -0.271 0.000 2.351 156 G HA2 0.783 4.741 3.960 -0.003 0.000 0.279 156 G HA3 0.783 4.741 3.960 -0.003 0.000 0.279 156 G C -0.676 174.254 174.900 0.051 0.000 1.297 156 G CA 0.604 45.486 45.100 -0.363 0.000 0.886 156 G HN 2.689 nan 8.290 nan 0.000 0.493 157 A N -1.691 121.215 122.820 0.143 0.000 2.594 157 A HA 0.799 5.117 4.320 -0.003 0.000 0.296 157 A C -1.474 176.239 177.584 0.214 0.000 1.056 157 A CA -0.095 52.070 52.037 0.214 0.000 0.693 157 A CB 1.616 20.784 19.000 0.281 0.000 1.278 157 A HN 1.872 nan 8.150 nan 0.000 0.408 158 V N 0.809 120.822 119.914 0.164 0.000 2.588 158 V HA 0.802 4.920 4.120 -0.003 0.000 0.304 158 V C 0.349 176.497 176.094 0.089 0.000 1.042 158 V CA -0.072 62.332 62.300 0.172 0.000 0.877 158 V CB 1.611 33.542 31.823 0.179 0.000 0.996 158 V HN 1.663 nan 8.190 nan 0.000 0.425 159 A N 5.819 128.695 122.820 0.095 0.000 2.337 159 A HA 0.983 5.301 4.320 -0.003 0.000 0.329 159 A C -0.704 176.900 177.584 0.033 0.000 1.146 159 A CA -0.627 51.429 52.037 0.032 0.000 0.800 159 A CB 1.351 20.367 19.000 0.028 0.000 1.220 159 A HN 0.815 nan 8.150 nan 0.000 0.472 160 M N 2.558 122.149 119.600 -0.015 0.000 2.327 160 M HA 0.377 4.855 4.480 -0.003 0.000 0.298 160 M C -1.093 175.201 176.300 -0.010 0.000 1.065 160 M CA -0.161 55.136 55.300 -0.004 0.000 0.916 160 M CB 2.110 34.684 32.600 -0.043 0.000 1.630 160 M HN 0.593 nan 8.290 nan 0.000 0.442 161 L N 4.454 125.687 121.223 0.015 0.000 2.265 161 L HA 0.570 4.908 4.340 -0.003 0.000 0.289 161 L C -1.193 175.688 176.870 0.019 0.000 1.033 161 L CA -0.649 54.197 54.840 0.011 0.000 0.814 161 L CB 1.113 43.183 42.059 0.019 0.000 1.203 161 L HN 0.479 nan 8.230 nan 0.000 0.423 162 V N 5.003 124.925 119.914 0.015 0.000 2.394 162 V HA 0.809 4.927 4.120 -0.003 0.000 0.282 162 V C 0.314 176.430 176.094 0.036 0.000 1.031 162 V CA -0.244 62.072 62.300 0.026 0.000 0.881 162 V CB 1.172 33.007 31.823 0.020 0.000 0.982 162 V HN 0.945 nan 8.190 nan 0.000 0.451 163 A N 3.690 126.530 122.820 0.033 0.000 2.557 163 A HA 0.877 5.195 4.320 -0.003 0.000 0.292 163 A C -0.296 177.301 177.584 0.022 0.000 1.139 163 A CA -0.149 51.906 52.037 0.029 0.000 0.665 163 A CB 1.500 20.512 19.000 0.020 0.000 1.285 163 A HN 0.968 nan 8.150 nan 0.000 0.433 164 S N 0.049 115.758 115.700 0.015 0.000 2.672 164 S HA 0.546 5.014 4.470 -0.003 0.000 0.276 164 S C -0.271 174.332 174.600 0.005 0.000 1.207 164 S CA 0.324 58.529 58.200 0.009 0.000 1.002 164 S CB 0.715 63.917 63.200 0.002 0.000 0.998 164 S HN 0.966 nan 8.310 nan 0.000 0.542 165 E N 0.115 120.318 120.200 0.005 0.000 2.228 165 E HA -0.112 4.236 4.350 -0.003 0.000 0.213 165 E C -2.131 174.465 176.600 -0.006 0.000 1.282 165 E CA 0.585 56.986 56.400 0.002 0.000 0.707 165 E CB -2.190 27.510 29.700 -0.001 0.000 1.150 165 E HN 0.712 nan 8.360 nan 0.000 0.362 166 P HA 0.008 nan 4.420 nan 0.000 0.269 166 P C 0.491 177.778 177.300 -0.022 0.000 1.215 166 P CA 0.105 63.202 63.100 -0.005 0.000 0.780 166 P CB 0.579 32.291 31.700 0.019 0.000 0.898 167 R N 1.446 121.907 120.500 -0.065 0.000 2.280 167 R HA 0.198 4.536 4.340 -0.003 0.000 0.195 167 R C 1.660 177.976 176.300 0.027 0.000 0.935 167 R CA 0.660 56.691 56.100 -0.115 0.000 1.033 167 R CB -0.060 29.967 30.300 -0.455 0.000 0.964 167 R HN 0.516 nan 8.270 nan 0.000 0.489 168 I N -0.944 119.668 120.570 0.070 0.000 3.518 168 I HA 0.111 4.279 4.170 -0.003 0.000 0.260 168 I C -0.170 175.978 176.117 0.052 0.000 1.148 168 I CA -0.049 61.335 61.300 0.139 0.000 1.440 168 I CB 0.444 38.541 38.000 0.160 0.000 1.485 168 I HN -0.069 nan 8.210 nan 0.000 0.456 169 L N 1.473 122.724 121.223 0.048 0.000 2.404 169 L HA 0.675 5.013 4.340 -0.003 0.000 0.272 169 L C -0.455 176.444 176.870 0.047 0.000 0.980 169 L CA -0.483 54.375 54.840 0.029 0.000 0.836 169 L CB 1.430 43.516 42.059 0.045 0.000 1.238 169 L HN 0.102 nan 8.230 nan 0.000 0.408 170 A N 6.170 129.011 122.820 0.036 0.000 2.276 170 A HA 0.642 4.960 4.320 -0.003 0.000 0.300 170 A C -0.584 177.038 177.584 0.063 0.000 1.235 170 A CA -0.461 51.602 52.037 0.044 0.000 0.867 170 A CB 0.003 19.022 19.000 0.032 0.000 1.137 170 A HN 0.716 nan 8.150 nan 0.000 0.527 171 L N 3.284 124.558 121.223 0.085 0.000 2.349 171 L HA 0.287 4.625 4.340 -0.003 0.000 0.275 171 L C 0.635 177.566 176.870 0.103 0.000 1.115 171 L CA -0.481 54.435 54.840 0.126 0.000 0.820 171 L CB 0.640 42.786 42.059 0.144 0.000 1.135 171 L HN 0.637 nan 8.230 nan 0.000 0.445 172 K N 2.217 122.694 120.400 0.127 0.000 2.209 172 K HA 0.319 4.637 4.320 -0.003 0.000 0.238 172 K C -0.313 176.355 176.600 0.112 0.000 1.028 172 K CA -0.619 55.731 56.287 0.105 0.000 0.935 172 K CB 0.886 33.455 32.500 0.115 0.000 1.162 172 K HN 0.466 nan 8.250 nan 0.000 0.485 173 E N 2.410 122.665 120.200 0.091 0.000 2.969 173 E HA 0.063 4.411 4.350 -0.003 0.000 0.213 173 E C -0.533 176.128 176.600 0.101 0.000 1.107 173 E CA -0.020 56.428 56.400 0.081 0.000 1.007 173 E CB 0.292 30.020 29.700 0.047 0.000 1.326 173 E HN 0.527 nan 8.360 nan 0.000 0.432 174 D N -0.190 120.312 120.400 0.169 0.000 2.582 174 D HA -0.010 4.628 4.640 -0.003 0.000 0.246 174 D C -0.281 176.216 176.300 0.328 0.000 1.334 174 D CA -0.535 53.603 54.000 0.229 0.000 0.805 174 D CB -0.331 40.677 40.800 0.347 0.000 1.087 174 D HN -0.063 nan 8.370 nan 0.000 0.499 175 N N 0.443 119.289 118.700 0.244 0.000 2.365 175 N HA 0.164 4.902 4.740 -0.003 0.000 0.265 175 N C -0.580 175.069 175.510 0.230 0.000 1.288 175 N CA 0.173 53.373 53.050 0.249 0.000 0.869 175 N CB 1.259 39.827 38.487 0.135 0.000 1.071 175 N HN -0.002 nan 8.380 nan 0.000 0.480 176 V N 3.824 123.912 119.914 0.290 0.000 2.444 176 V HA 0.429 4.547 4.120 -0.003 0.000 0.294 176 V C 0.150 176.359 176.094 0.191 0.000 1.022 176 V CA -0.728 61.698 62.300 0.209 0.000 0.850 176 V CB 1.050 32.996 31.823 0.205 0.000 0.992 176 V HN 0.646 nan 8.190 nan 0.000 0.426 177 M N 5.346 125.015 119.600 0.114 0.000 2.664 177 M HA 0.796 5.274 4.480 -0.003 0.000 0.314 177 M C -1.587 174.726 176.300 0.022 0.000 1.200 177 M CA -0.783 54.556 55.300 0.064 0.000 0.916 177 M CB 2.808 35.433 32.600 0.041 0.000 1.717 177 M HN 0.509 nan 8.290 nan 0.000 0.470 178 L N 0.933 122.136 121.223 -0.033 0.000 2.472 178 L HA 0.668 5.006 4.340 -0.003 0.000 0.260 178 L C -1.505 175.305 176.870 -0.099 0.000 0.963 178 L CA -0.024 54.796 54.840 -0.033 0.000 0.829 178 L CB 2.809 44.880 42.059 0.019 0.000 1.348 178 L HN 0.980 nan 8.230 nan 0.000 0.408 179 T N 2.816 117.324 114.554 -0.076 0.000 2.886 179 T HA 0.579 4.927 4.350 -0.003 0.000 0.292 179 T C -1.252 173.408 174.700 -0.065 0.000 1.012 179 T CA -0.506 61.533 62.100 -0.102 0.000 0.982 179 T CB 1.995 70.810 68.868 -0.089 0.000 1.018 179 T HN 0.528 nan 8.240 nan 0.000 0.451 180 Q N 1.435 121.190 119.800 -0.074 0.000 2.268 180 Q HA 0.280 4.618 4.340 -0.003 0.000 0.266 180 Q C -1.632 174.321 176.000 -0.078 0.000 1.006 180 Q CA -0.896 54.879 55.803 -0.047 0.000 0.824 180 Q CB 2.376 31.109 28.738 -0.010 0.000 1.306 180 Q HN 0.512 nan 8.270 nan 0.000 0.424 181 D N 3.536 123.892 120.400 -0.074 0.000 2.422 181 D HA 0.325 4.963 4.640 -0.003 0.000 0.227 181 D C -1.074 175.153 176.300 -0.122 0.000 1.190 181 D CA 0.135 54.058 54.000 -0.128 0.000 0.905 181 D CB 0.094 40.849 40.800 -0.074 0.000 1.034 181 D HN 0.427 nan 8.370 nan 0.000 0.507 182 I N 3.613 124.066 120.570 -0.196 0.000 2.534 182 I HA 0.132 4.300 4.170 -0.003 0.000 0.288 182 I C -0.669 175.309 176.117 -0.232 0.000 1.077 182 I CA -1.003 60.233 61.300 -0.106 0.000 1.051 182 I CB 1.901 39.910 38.000 0.015 0.000 1.234 182 I HN 0.198 nan 8.210 nan 0.000 0.425 183 Y N 4.966 125.208 120.300 -0.097 0.000 2.735 183 Y HA 0.025 4.573 4.550 -0.003 0.000 0.354 183 Y C 1.388 177.366 175.900 0.131 0.000 1.288 183 Y CA -0.400 57.576 58.100 -0.208 0.000 1.836 183 Y CB -0.288 37.707 38.460 -0.774 0.000 1.920 183 Y HN 0.578 nan 8.280 nan 0.000 0.438 184 D N 0.352 120.965 120.400 0.355 0.000 2.213 184 D HA -0.085 4.553 4.640 -0.003 0.000 0.205 184 D C 0.174 176.896 176.300 0.705 0.000 0.961 184 D CA 0.543 54.827 54.000 0.473 0.000 0.853 184 D CB 0.275 41.318 40.800 0.405 0.000 0.967 184 D HN 0.335 nan 8.370 nan 0.000 0.496 185 F N -0.110 120.181 119.950 0.568 0.000 2.635 185 F HA 0.457 4.981 4.527 -0.004 0.000 0.314 185 F C -2.021 174.155 175.800 0.627 0.000 1.119 185 F CA -1.064 57.253 58.000 0.529 0.000 1.000 185 F CB 1.346 40.548 39.000 0.337 0.000 1.278 185 F HN 0.017 nan 8.300 nan 0.000 0.446 186 W N 4.745 126.053 121.300 0.013 0.000 2.937 186 W HA 0.708 5.367 4.660 -0.003 0.000 0.360 186 W C -2.210 174.229 176.519 -0.133 0.000 1.215 186 W CA -1.266 56.134 57.345 0.091 0.000 1.183 186 W CB 1.201 30.795 29.460 0.223 0.000 1.458 186 W HN 0.704 nan 8.180 nan 0.000 0.574 187 R N 2.305 122.807 120.500 0.004 0.000 2.810 187 R HA 0.332 4.670 4.340 -0.003 0.000 0.280 187 R C -2.764 173.525 176.300 -0.017 0.000 1.517 187 R CA -1.452 54.550 56.100 -0.163 0.000 1.063 187 R CB 1.378 31.638 30.300 -0.066 0.000 1.275 187 R HN 0.254 nan 8.270 nan 0.000 0.464 188 P HA 0.014 nan 4.420 nan 0.000 0.266 188 P C -0.559 176.799 177.300 0.096 0.000 1.195 188 P CA 0.090 63.196 63.100 0.009 0.000 0.768 188 P CB 0.584 32.206 31.700 -0.130 0.000 0.838 189 T N 2.067 116.687 114.554 0.111 0.000 2.849 189 T HA 0.286 4.634 4.350 -0.003 0.000 0.289 189 T C 1.425 176.203 174.700 0.130 0.000 1.010 189 T CA 1.323 63.483 62.100 0.100 0.000 1.161 189 T CB -0.338 68.576 68.868 0.077 0.000 0.989 189 T HN 0.853 nan 8.240 nan 0.000 0.523 190 G N 2.274 111.128 108.800 0.090 0.000 2.218 190 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.216 190 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.216 190 G C -0.028 174.879 174.900 0.010 0.000 0.994 190 G CA -0.467 44.664 45.100 0.051 0.000 0.637 190 G HN 0.828 nan 8.290 nan 0.000 0.505 191 H N 0.867 119.910 119.070 -0.046 0.000 2.556 191 H HA 0.302 4.856 4.556 -0.003 0.000 0.310 191 H C -1.797 173.453 175.328 -0.131 0.000 1.057 191 H CA -1.324 54.680 56.048 -0.074 0.000 1.264 191 H CB 2.265 31.983 29.762 -0.073 0.000 1.404 191 H HN 0.052 nan 8.280 nan 0.000 0.462 192 P HA -0.045 nan 4.420 nan 0.000 0.224 192 P C -0.581 176.456 177.300 -0.439 0.000 1.157 192 P CA 1.056 63.921 63.100 -0.392 0.000 0.799 192 P CB 0.328 31.630 31.700 -0.664 0.000 0.809 193 Y N -0.524 119.780 120.300 0.007 0.000 2.446 193 Y HA 0.396 4.944 4.550 -0.003 0.000 0.338 193 Y C -2.055 173.791 175.900 -0.090 0.000 1.055 193 Y CA -3.536 54.551 58.100 -0.022 0.000 1.101 193 Y CB 0.356 38.834 38.460 0.030 0.000 1.221 193 Y HN -0.155 nan 8.280 nan 0.000 0.460 194 P HA 0.165 nan 4.420 nan 0.000 0.274 194 P C -0.682 176.345 177.300 -0.455 0.000 1.237 194 P CA -0.204 62.641 63.100 -0.425 0.000 0.793 194 P CB 0.941 32.106 31.700 -0.891 0.000 0.977 195 M N 1.470 120.568 119.600 -0.837 0.000 2.157 195 M HA 0.306 4.785 4.480 -0.003 0.000 0.354 195 M C -0.572 175.193 176.300 -0.892 0.000 1.170 195 M CA -0.617 54.093 55.300 -0.984 0.000 1.060 195 M CB 1.145 32.608 32.600 -1.896 0.000 1.615 195 M HN 0.075 nan 8.290 nan 0.000 0.460 196 V N 2.850 122.532 119.914 -0.387 0.000 2.525 196 V HA 0.276 4.394 4.120 -0.003 0.000 0.299 196 V C -0.551 175.622 176.094 0.131 0.000 1.034 196 V CA -0.936 61.337 62.300 -0.046 0.000 0.863 196 V CB 2.165 34.044 31.823 0.093 0.000 0.999 196 V HN 0.689 nan 8.190 nan 0.000 0.423 197 D N 3.588 124.174 120.400 0.309 0.000 2.412 197 D HA 0.355 4.993 4.640 -0.003 0.000 0.224 197 D C 1.117 177.562 176.300 0.240 0.000 1.093 197 D CA 0.319 54.488 54.000 0.281 0.000 0.850 197 D CB 2.011 43.019 40.800 0.347 0.000 1.046 197 D HN 0.559 nan 8.370 nan 0.000 0.507 198 G N 4.595 113.496 108.800 0.168 0.000 2.453 198 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.215 198 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.215 198 G C -0.838 174.150 174.900 0.148 0.000 1.201 198 G CA 0.436 45.623 45.100 0.146 0.000 0.784 198 G HN 0.449 nan 8.290 nan 0.000 0.545 199 P HA -0.053 nan 4.420 nan 0.000 0.215 199 P C 2.011 179.392 177.300 0.134 0.000 1.153 199 P CA 0.526 63.694 63.100 0.113 0.000 0.853 199 P CB -0.069 31.688 31.700 0.095 0.000 0.788 200 L N -0.925 120.396 121.223 0.163 0.000 2.093 200 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 200 L C 2.360 179.358 176.870 0.214 0.000 1.085 200 L CA 1.881 56.830 54.840 0.182 0.000 0.755 200 L CB -1.508 40.675 42.059 0.207 0.000 0.904 200 L HN -0.124 nan 8.230 nan 0.000 0.435 201 S N -0.573 115.272 115.700 0.242 0.000 2.382 201 S HA -0.191 4.277 4.470 -0.003 0.000 0.228 201 S C 1.929 176.644 174.600 0.191 0.000 1.027 201 S CA 1.367 59.729 58.200 0.270 0.000 0.991 201 S CB -0.404 62.974 63.200 0.297 0.000 0.823 201 S HN 0.614 nan 8.310 nan 0.000 0.469 202 N N 1.276 120.067 118.700 0.151 0.000 2.013 202 N HA -0.087 4.651 4.740 -0.003 0.000 0.195 202 N C 1.711 177.298 175.510 0.128 0.000 1.051 202 N CA 1.840 54.956 53.050 0.110 0.000 0.851 202 N CB -0.465 38.084 38.487 0.102 0.000 1.044 202 N HN 0.549 nan 8.380 nan 0.000 0.422 203 E N -0.945 119.329 120.200 0.124 0.000 2.153 203 E HA -0.087 4.261 4.350 -0.003 0.000 0.194 203 E C 1.644 178.325 176.600 0.136 0.000 0.988 203 E CA 1.242 57.709 56.400 0.112 0.000 0.811 203 E CB -0.074 29.685 29.700 0.098 0.000 0.746 203 E HN 0.402 nan 8.360 nan 0.000 0.466 204 T N 0.263 114.926 114.554 0.181 0.000 2.857 204 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 204 T C 1.560 176.410 174.700 0.251 0.000 1.048 204 T CA 0.978 63.218 62.100 0.234 0.000 1.139 204 T CB -0.316 68.734 68.868 0.303 0.000 0.874 204 T HN 0.304 nan 8.240 nan 0.000 0.455 205 Y N 1.435 121.713 120.300 -0.036 0.000 2.200 205 Y HA 0.003 4.551 4.550 -0.003 0.000 0.290 205 Y C 1.955 177.825 175.900 -0.050 0.000 1.137 205 Y CA 0.957 58.860 58.100 -0.328 0.000 1.163 205 Y CB -0.345 37.829 38.460 -0.477 0.000 0.988 205 Y HN 0.124 nan 8.280 nan 0.000 0.518 206 I N 0.110 120.708 120.570 0.048 0.000 2.252 206 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 206 I C 2.268 178.378 176.117 -0.011 0.000 1.102 206 I CA 1.109 62.388 61.300 -0.034 0.000 1.385 206 I CB -0.408 37.611 38.000 0.032 0.000 1.064 206 I HN 0.283 nan 8.210 nan 0.000 0.414 207 Q N 0.143 119.971 119.800 0.046 0.000 2.167 207 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 207 Q C 2.445 178.491 176.000 0.076 0.000 0.970 207 Q CA 1.267 57.105 55.803 0.058 0.000 0.855 207 Q CB -0.240 28.545 28.738 0.078 0.000 0.911 207 Q HN 0.419 nan 8.270 nan 0.000 0.438 208 S N 0.775 116.564 115.700 0.148 0.000 2.368 208 S HA -0.101 4.367 4.470 -0.003 0.000 0.224 208 S C 1.534 176.236 174.600 0.170 0.000 1.029 208 S CA 0.770 59.122 58.200 0.254 0.000 0.988 208 S CB -0.315 63.213 63.200 0.548 0.000 0.838 208 S HN 0.396 nan 8.310 nan 0.000 0.462 209 F N 2.831 122.612 119.950 -0.281 0.000 2.095 209 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 209 F C 2.267 177.919 175.800 -0.246 0.000 1.104 209 F CA 1.000 58.566 58.000 -0.723 0.000 1.232 209 F CB -0.932 37.420 39.000 -1.079 0.000 0.987 209 F HN 0.165 nan 8.300 nan 0.000 0.475 210 A N 0.274 122.938 122.820 -0.259 0.000 1.851 210 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 210 A C 2.172 179.674 177.584 -0.136 0.000 1.195 210 A CA 2.049 53.955 52.037 -0.219 0.000 0.622 210 A CB -1.122 17.843 19.000 -0.057 0.000 0.831 210 A HN 0.607 nan 8.150 nan 0.000 0.444 211 Q N -0.814 118.950 119.800 -0.059 0.000 2.096 211 Q HA -0.134 4.204 4.340 -0.003 0.000 0.204 211 Q C 2.162 178.139 176.000 -0.039 0.000 0.982 211 Q CA 1.692 57.481 55.803 -0.024 0.000 0.850 211 Q CB -0.367 28.384 28.738 0.021 0.000 0.901 211 Q HN 0.477 nan 8.270 nan 0.000 0.422 212 V N 0.319 120.217 119.914 -0.027 0.000 2.379 212 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 212 V C 1.777 177.787 176.094 -0.140 0.000 1.044 212 V CA 1.402 63.708 62.300 0.011 0.000 1.036 212 V CB -0.569 31.375 31.823 0.201 0.000 0.664 212 V HN 0.631 nan 8.190 nan 0.000 0.453 213 W N 1.160 122.120 121.300 -0.567 0.000 2.355 213 W HA -0.182 4.476 4.660 -0.003 0.000 0.309 213 W C 2.000 178.241 176.519 -0.464 0.000 1.206 213 W CA 1.922 58.779 57.345 -0.812 0.000 1.284 213 W CB -0.368 28.375 29.460 -1.195 0.000 1.145 213 W HN 0.351 nan 8.180 nan 0.000 0.502 214 D N 0.614 120.870 120.400 -0.240 0.000 2.123 214 D HA -0.243 4.395 4.640 -0.003 0.000 0.196 214 D C 1.824 177.965 176.300 -0.265 0.000 0.992 214 D CA 2.119 55.983 54.000 -0.225 0.000 0.833 214 D CB -0.588 40.174 40.800 -0.063 0.000 0.954 214 D HN 0.234 nan 8.370 nan 0.000 0.455 215 E N 0.271 120.360 120.200 -0.185 0.000 2.077 215 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 215 E C 2.019 178.519 176.600 -0.167 0.000 0.989 215 E CA 1.183 57.505 56.400 -0.131 0.000 0.800 215 E CB -0.348 29.317 29.700 -0.059 0.000 0.746 215 E HN 0.404 nan 8.360 nan 0.000 0.452 216 H N 0.342 119.217 119.070 -0.324 0.000 2.389 216 H HA -0.077 4.477 4.556 -0.003 0.000 0.299 216 H C 2.011 177.084 175.328 -0.426 0.000 1.081 216 H CA 1.884 57.743 56.048 -0.316 0.000 1.345 216 H CB 0.094 29.628 29.762 -0.380 0.000 1.393 216 H HN 0.164 nan 8.280 nan 0.000 0.520 217 K N 0.957 121.016 120.400 -0.568 0.000 2.057 217 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 217 K C 2.467 178.862 176.600 -0.341 0.000 1.050 217 K CA 1.295 57.246 56.287 -0.560 0.000 0.935 217 K CB -0.009 32.088 32.500 -0.671 0.000 0.715 217 K HN 0.133 nan 8.250 nan 0.000 0.439 218 K N 0.520 120.758 120.400 -0.270 0.000 2.148 218 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 218 K C 1.857 178.353 176.600 -0.173 0.000 1.050 218 K CA 1.237 57.418 56.287 -0.176 0.000 0.942 218 K CB 0.112 32.533 32.500 -0.133 0.000 0.724 218 K HN 0.139 nan 8.250 nan 0.000 0.446 219 R N -0.573 119.799 120.500 -0.213 0.000 2.210 219 R HA 0.001 4.339 4.340 -0.003 0.000 0.203 219 R C 1.744 177.907 176.300 -0.228 0.000 1.010 219 R CA 1.465 57.451 56.100 -0.189 0.000 1.008 219 R CB 0.304 30.506 30.300 -0.163 0.000 0.923 219 R HN 0.333 nan 8.270 nan 0.000 0.469 220 T N -4.745 109.606 114.554 -0.338 0.000 3.004 220 T HA 0.225 4.573 4.350 -0.003 0.000 0.266 220 T C 1.381 175.945 174.700 -0.227 0.000 0.986 220 T CA 0.406 62.321 62.100 -0.309 0.000 0.902 220 T CB 1.155 69.724 68.868 -0.498 0.000 1.118 220 T HN 0.266 nan 8.240 nan 0.000 0.522 221 G N 1.851 110.516 108.800 -0.224 0.000 2.189 221 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.267 221 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.267 221 G C -0.021 174.802 174.900 -0.129 0.000 0.975 221 G CA 0.496 45.505 45.100 -0.152 0.000 0.644 221 G HN 0.677 nan 8.290 nan 0.000 0.537 222 L N 0.521 121.650 121.223 -0.157 0.000 2.349 222 L HA 0.626 4.964 4.340 -0.003 0.000 0.275 222 L C 0.436 177.257 176.870 -0.082 0.000 1.115 222 L CA -0.609 54.196 54.840 -0.058 0.000 0.820 222 L CB 0.983 43.065 42.059 0.039 0.000 1.135 222 L HN 0.114 nan 8.230 nan 0.000 0.445 223 D N 0.530 120.979 120.400 0.082 0.000 2.689 223 D HA 0.286 4.924 4.640 -0.003 0.000 0.255 223 D C 0.718 177.292 176.300 0.457 0.000 1.113 223 D CA -0.583 53.546 54.000 0.215 0.000 1.115 223 D CB 1.220 42.156 40.800 0.227 0.000 1.334 223 D HN 0.223 nan 8.370 nan 0.000 0.621 224 F N 0.904 121.226 119.950 0.621 0.000 2.161 224 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 224 F C 2.381 178.391 175.800 0.350 0.000 1.089 224 F CA 1.532 59.796 58.000 0.440 0.000 1.282 224 F CB -0.640 38.456 39.000 0.160 0.000 1.010 224 F HN 0.381 nan 8.300 nan 0.000 0.485 225 A N -0.137 122.932 122.820 0.415 0.000 1.978 225 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 225 A C 1.880 179.595 177.584 0.219 0.000 1.170 225 A CA 1.937 54.133 52.037 0.265 0.000 0.636 225 A CB -0.773 18.339 19.000 0.186 0.000 0.810 225 A HN 0.352 nan 8.150 nan 0.000 0.448 226 D N -1.868 118.660 120.400 0.214 0.000 2.350 226 D HA -0.035 4.603 4.640 -0.003 0.000 0.216 226 D C -0.503 175.766 176.300 -0.053 0.000 0.968 226 D CA 0.753 54.787 54.000 0.057 0.000 0.894 226 D CB -0.054 40.731 40.800 -0.025 0.000 0.909 226 D HN 0.564 nan 8.370 nan 0.000 0.520 227 Y N 0.418 120.830 120.300 0.186 0.000 2.341 227 Y HA 0.139 4.687 4.550 -0.003 0.000 0.337 227 Y C 0.875 176.869 175.900 0.156 0.000 1.014 227 Y CA -0.728 57.481 58.100 0.180 0.000 1.111 227 Y CB 1.649 40.261 38.460 0.253 0.000 1.194 227 Y HN -0.282 nan 8.280 nan 0.000 0.462 228 D N 1.840 122.379 120.400 0.232 0.000 2.234 228 D HA 0.227 4.865 4.640 -0.003 0.000 0.205 228 D C -0.014 176.394 176.300 0.180 0.000 0.962 228 D CA 0.952 55.051 54.000 0.165 0.000 0.855 228 D CB 0.400 41.259 40.800 0.099 0.000 0.951 228 D HN 0.514 nan 8.370 nan 0.000 0.500 229 A N -0.190 122.763 122.820 0.222 0.000 2.605 229 A HA 0.619 4.937 4.320 -0.003 0.000 0.294 229 A C -1.916 175.779 177.584 0.184 0.000 1.062 229 A CA -0.706 51.441 52.037 0.183 0.000 0.682 229 A CB 0.873 19.938 19.000 0.107 0.000 1.278 229 A HN 0.052 nan 8.150 nan 0.000 0.410 230 L N 0.815 122.143 121.223 0.175 0.000 2.362 230 L HA 0.831 5.169 4.340 -0.003 0.000 0.271 230 L C 0.225 177.151 176.870 0.093 0.000 1.002 230 L CA -0.719 54.183 54.840 0.104 0.000 0.818 230 L CB 2.172 44.379 42.059 0.247 0.000 1.298 230 L HN 0.966 nan 8.230 nan 0.000 0.420 231 A N 2.653 125.399 122.820 -0.124 0.000 2.343 231 A HA 0.876 5.194 4.320 -0.003 0.000 0.316 231 A C -1.386 176.079 177.584 -0.198 0.000 1.104 231 A CA -0.287 51.717 52.037 -0.056 0.000 0.768 231 A CB 0.862 19.772 19.000 -0.150 0.000 1.213 231 A HN 0.471 nan 8.150 nan 0.000 0.456 232 F N 0.205 120.213 119.950 0.096 0.000 2.546 232 F HA 0.476 5.001 4.527 -0.003 0.000 0.320 232 F C 0.401 176.308 175.800 0.178 0.000 1.076 232 F CA -0.363 57.761 58.000 0.206 0.000 0.928 232 F CB 1.888 41.045 39.000 0.262 0.000 1.189 232 F HN 0.811 nan 8.300 nan 0.000 0.465 233 H N 3.166 122.468 119.070 0.387 0.000 2.562 233 H HA 0.741 5.295 4.556 -0.003 0.000 0.352 233 H C -0.871 174.687 175.328 0.383 0.000 1.125 233 H CA -0.515 55.695 56.048 0.270 0.000 1.379 233 H CB 0.874 30.794 29.762 0.263 0.000 1.464 233 H HN 0.546 nan 8.280 nan 0.000 0.563 234 I N 1.649 121.761 120.570 -0.763 0.000 2.743 234 I HA 0.309 4.477 4.170 -0.003 0.000 0.292 234 I C -2.757 172.951 176.117 -0.682 0.000 1.343 234 I CA -2.227 58.693 61.300 -0.634 0.000 1.038 234 I CB 2.885 40.727 38.000 -0.263 0.000 1.311 234 I HN 0.403 nan 8.210 nan 0.000 0.426 235 P HA 0.058 nan 4.420 nan 0.000 0.230 235 P C -0.676 176.614 177.300 -0.017 0.000 1.168 235 P CA 1.056 64.062 63.100 -0.156 0.000 0.793 235 P CB -0.004 31.669 31.700 -0.044 0.000 0.851 236 Y N -6.503 113.676 120.300 -0.202 0.000 2.565 236 Y HA 0.417 4.965 4.550 -0.003 0.000 0.330 236 Y C 1.205 177.032 175.900 -0.122 0.000 1.150 236 Y CA -1.010 57.002 58.100 -0.145 0.000 1.055 236 Y CB -0.600 37.781 38.460 -0.131 0.000 1.337 236 Y HN -0.493 nan 8.280 nan 0.000 0.457 237 T N 0.590 115.186 114.554 0.070 0.000 2.653 237 T HA -0.287 4.061 4.350 -0.003 0.000 0.267 237 T C 1.616 176.372 174.700 0.092 0.000 1.037 237 T CA 2.567 64.707 62.100 0.068 0.000 1.159 237 T CB -0.190 68.707 68.868 0.048 0.000 0.859 237 T HN 0.712 nan 8.240 nan 0.000 0.449 238 K N -0.177 120.315 120.400 0.153 0.000 2.283 238 K HA -0.038 4.281 4.320 -0.003 0.000 0.202 238 K C 2.249 178.783 176.600 -0.111 0.000 1.048 238 K CA 0.820 57.160 56.287 0.090 0.000 0.948 238 K CB -0.170 32.469 32.500 0.231 0.000 0.742 238 K HN 0.232 nan 8.250 nan 0.000 0.458 239 M N 0.267 119.611 119.600 -0.426 0.000 2.086 239 M HA -0.042 4.436 4.480 -0.003 0.000 0.261 239 M C 1.869 177.945 176.300 -0.374 0.000 1.067 239 M CA 1.920 56.857 55.300 -0.605 0.000 1.116 239 M CB -0.867 30.972 32.600 -1.269 0.000 1.348 239 M HN 0.137 nan 8.290 nan 0.000 0.407 240 G N -0.857 107.712 108.800 -0.385 0.000 2.421 240 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 240 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 240 G C 1.668 175.956 174.900 -1.021 0.000 1.143 240 G CA 0.906 45.657 45.100 -0.582 0.000 0.784 240 G HN 0.528 nan 8.290 nan 0.000 0.541 241 K N 0.333 120.264 120.400 -0.783 0.000 2.057 241 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 241 K C 2.357 178.654 176.600 -0.505 0.000 1.050 241 K CA 0.906 56.742 56.287 -0.752 0.000 0.935 241 K CB -0.027 32.287 32.500 -0.310 0.000 0.715 241 K HN -0.010 nan 8.250 nan 0.000 0.439 242 K N 0.212 120.406 120.400 -0.343 0.000 2.148 242 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 242 K C 2.005 178.445 176.600 -0.266 0.000 1.050 242 K CA 1.220 57.367 56.287 -0.234 0.000 0.942 242 K CB -0.139 32.280 32.500 -0.135 0.000 0.724 242 K HN 0.244 nan 8.250 nan 0.000 0.446 243 A N 1.231 123.838 122.820 -0.355 0.000 1.930 243 A HA -0.071 4.248 4.320 -0.003 0.000 0.215 243 A C 2.086 179.349 177.584 -0.535 0.000 1.176 243 A CA 0.637 52.441 52.037 -0.389 0.000 0.632 243 A CB -0.281 18.411 19.000 -0.512 0.000 0.819 243 A HN 0.108 nan 8.150 nan 0.000 0.445 244 L N -0.034 120.718 121.223 -0.785 0.000 2.027 244 L HA -0.061 4.277 4.340 -0.003 0.000 0.206 244 L C 2.378 178.968 176.870 -0.466 0.000 1.074 244 L CA 1.653 56.053 54.840 -0.734 0.000 0.745 244 L CB -1.209 40.321 42.059 -0.882 0.000 0.898 244 L HN 0.414 nan 8.230 nan 0.000 0.433 245 L N -0.368 120.614 121.223 -0.402 0.000 2.042 245 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 245 L C 2.607 179.348 176.870 -0.214 0.000 1.076 245 L CA 1.299 55.968 54.840 -0.286 0.000 0.749 245 L CB -0.663 41.258 42.059 -0.228 0.000 0.893 245 L HN 0.292 nan 8.230 nan 0.000 0.432 246 A N -0.847 121.868 122.820 -0.175 0.000 2.070 246 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 246 A C 2.211 179.742 177.584 -0.090 0.000 1.159 246 A CA 1.612 53.585 52.037 -0.106 0.000 0.656 246 A CB -0.211 18.747 19.000 -0.071 0.000 0.800 246 A HN 0.185 nan 8.150 nan 0.000 0.453 247 K N -0.452 119.879 120.400 -0.114 0.000 2.354 247 K HA 0.254 4.572 4.320 -0.003 0.000 0.194 247 K C 1.138 177.609 176.600 -0.215 0.000 1.045 247 K CA 0.519 56.744 56.287 -0.102 0.000 1.026 247 K CB 0.003 32.503 32.500 0.001 0.000 0.866 247 K HN 0.629 nan 8.250 nan 0.000 0.530 248 I N -1.442 118.892 120.570 -0.392 0.000 3.891 248 I HA 0.197 4.365 4.170 -0.003 0.000 0.331 248 I C 1.179 177.140 176.117 -0.259 0.000 1.406 248 I CA 0.117 61.112 61.300 -0.508 0.000 1.139 248 I CB 0.259 37.780 38.000 -0.797 0.000 1.056 248 I HN -0.047 nan 8.210 nan 0.000 0.399 249 S N 2.099 117.699 115.700 -0.167 0.000 2.383 249 S HA -0.262 4.206 4.470 -0.003 0.000 0.229 249 S C 1.467 176.026 174.600 -0.068 0.000 1.030 249 S CA 1.721 59.858 58.200 -0.106 0.000 1.002 249 S CB -0.675 62.479 63.200 -0.076 0.000 0.829 249 S HN 0.753 nan 8.310 nan 0.000 0.467 250 D N 0.297 120.671 120.400 -0.042 0.000 2.325 250 D HA 0.132 4.770 4.640 -0.003 0.000 0.225 250 D C 0.643 176.946 176.300 0.004 0.000 1.096 250 D CA -0.081 53.914 54.000 -0.008 0.000 0.844 250 D CB -0.295 40.517 40.800 0.019 0.000 0.925 250 D HN 0.327 nan 8.370 nan 0.000 0.513 251 Q N 0.644 120.430 119.800 -0.024 0.000 2.237 251 Q HA 0.267 4.606 4.340 -0.003 0.000 0.219 251 Q C 0.488 176.482 176.000 -0.011 0.000 0.999 251 Q CA -0.142 55.661 55.803 -0.000 0.000 0.959 251 Q CB 0.714 29.425 28.738 -0.045 0.000 1.173 251 Q HN 0.317 nan 8.270 nan 0.000 0.527 252 T N -2.299 112.259 114.554 0.008 0.000 2.898 252 T HA 0.099 4.447 4.350 -0.003 0.000 0.301 252 T C 1.037 175.728 174.700 -0.015 0.000 1.049 252 T CA -0.390 61.712 62.100 0.003 0.000 1.095 252 T CB 0.663 69.542 68.868 0.018 0.000 0.976 252 T HN 0.447 nan 8.240 nan 0.000 0.539 253 E N 1.283 121.474 120.200 -0.015 0.000 2.130 253 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 253 E C 2.371 178.960 176.600 -0.019 0.000 0.998 253 E CA 1.316 57.703 56.400 -0.023 0.000 0.806 253 E CB -0.342 29.349 29.700 -0.016 0.000 0.738 253 E HN 0.847 nan 8.360 nan 0.000 0.459 254 A N 1.029 123.846 122.820 -0.005 0.000 1.968 254 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 254 A C 2.020 179.608 177.584 0.006 0.000 1.169 254 A CA 0.910 52.949 52.037 0.002 0.000 0.638 254 A CB -0.107 18.900 19.000 0.012 0.000 0.812 254 A HN 0.037 nan 8.150 nan 0.000 0.446 255 E N 0.195 120.400 120.200 0.007 0.000 2.107 255 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 255 E C 2.194 178.778 176.600 -0.027 0.000 0.982 255 E CA 1.121 57.530 56.400 0.016 0.000 0.809 255 E CB -0.296 29.425 29.700 0.034 0.000 0.756 255 E HN 0.761 nan 8.360 nan 0.000 0.459 256 Q N 0.150 119.912 119.800 -0.064 0.000 2.124 256 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 256 Q C 2.084 178.038 176.000 -0.077 0.000 0.977 256 Q CA 1.018 56.754 55.803 -0.112 0.000 0.850 256 Q CB -0.060 28.607 28.738 -0.118 0.000 0.901 256 Q HN 0.347 nan 8.270 nan 0.000 0.429 257 E N 0.590 120.764 120.200 -0.042 0.000 2.072 257 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 257 E C 2.073 178.669 176.600 -0.007 0.000 0.985 257 E CA 0.614 56.999 56.400 -0.025 0.000 0.801 257 E CB -0.054 29.638 29.700 -0.014 0.000 0.750 257 E HN 0.207 nan 8.360 nan 0.000 0.452 258 R N 0.930 121.434 120.500 0.006 0.000 2.075 258 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 258 R C 2.291 178.618 176.300 0.044 0.000 1.126 258 R CA 1.073 57.192 56.100 0.032 0.000 0.963 258 R CB -0.163 30.167 30.300 0.049 0.000 0.858 258 R HN 0.107 nan 8.270 nan 0.000 0.435 259 I N 0.903 121.489 120.570 0.026 0.000 2.315 259 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 259 I C 2.123 178.264 176.117 0.039 0.000 1.117 259 I CA 1.062 62.385 61.300 0.039 0.000 1.404 259 I CB -0.152 37.811 38.000 -0.061 0.000 1.071 259 I HN 0.196 nan 8.210 nan 0.000 0.419 260 L N 0.395 121.615 121.223 -0.006 0.000 2.056 260 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 260 L C 2.880 179.794 176.870 0.074 0.000 1.078 260 L CA 1.164 56.017 54.840 0.023 0.000 0.749 260 L CB -0.764 41.278 42.059 -0.029 0.000 0.901 260 L HN 0.226 nan 8.230 nan 0.000 0.433 261 A N -0.054 122.790 122.820 0.040 0.000 1.877 261 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 261 A C 2.346 179.953 177.584 0.038 0.000 1.186 261 A CA 1.506 53.560 52.037 0.029 0.000 0.620 261 A CB -0.421 18.592 19.000 0.022 0.000 0.822 261 A HN 0.195 nan 8.150 nan 0.000 0.443 262 R N -1.612 118.927 120.500 0.065 0.000 2.120 262 R HA -0.098 4.240 4.340 -0.003 0.000 0.234 262 R C 1.882 178.233 176.300 0.084 0.000 1.123 262 R CA 1.457 57.600 56.100 0.072 0.000 0.975 262 R CB -1.224 29.141 30.300 0.108 0.000 0.866 262 R HN 0.751 nan 8.270 nan 0.000 0.446 263 Y N 1.379 121.678 120.300 -0.001 0.000 2.200 263 Y HA -0.099 4.449 4.550 -0.003 0.000 0.290 263 Y C 1.897 177.773 175.900 -0.040 0.000 1.137 263 Y CA 1.417 59.508 58.100 -0.014 0.000 1.163 263 Y CB 0.061 38.475 38.460 -0.076 0.000 0.988 263 Y HN -0.018 nan 8.280 nan 0.000 0.518 264 E N 0.706 120.842 120.200 -0.108 0.000 2.153 264 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 264 E C 1.916 178.390 176.600 -0.211 0.000 0.988 264 E CA 1.478 57.766 56.400 -0.187 0.000 0.811 264 E CB -0.100 29.566 29.700 -0.057 0.000 0.746 264 E HN 0.703 nan 8.360 nan 0.000 0.466 265 E N 0.130 120.243 120.200 -0.145 0.000 2.274 265 E HA -0.090 4.258 4.350 -0.003 0.000 0.194 265 E C 1.980 178.465 176.600 -0.191 0.000 0.996 265 E CA 0.977 57.293 56.400 -0.140 0.000 0.840 265 E CB 0.040 29.696 29.700 -0.074 0.000 0.772 265 E HN 0.163 nan 8.360 nan 0.000 0.491 266 S N 1.039 116.608 115.700 -0.219 0.000 2.489 266 S HA -0.060 4.408 4.470 -0.003 0.000 0.228 266 S C 1.896 176.331 174.600 -0.274 0.000 0.995 266 S CA 0.392 58.465 58.200 -0.211 0.000 0.934 266 S CB -0.466 62.646 63.200 -0.147 0.000 0.771 266 S HN 0.420 nan 8.310 nan 0.000 0.522 267 I N -2.137 118.212 120.570 -0.369 0.000 3.904 267 I HA 0.403 4.571 4.170 -0.003 0.000 0.333 267 I C 1.422 177.406 176.117 -0.222 0.000 1.361 267 I CA -0.356 60.756 61.300 -0.314 0.000 1.116 267 I CB -0.298 37.446 38.000 -0.426 0.000 1.028 267 I HN 0.082 nan 8.210 nan 0.000 0.398 268 I N 0.790 121.215 120.570 -0.241 0.000 2.099 268 I HA -0.294 3.874 4.170 -0.003 0.000 0.239 268 I C 2.331 178.384 176.117 -0.107 0.000 1.066 268 I CA 1.913 63.092 61.300 -0.203 0.000 1.324 268 I CB -0.528 37.300 38.000 -0.286 0.000 1.037 268 I HN 0.231 nan 8.210 nan 0.000 0.401 269 Y N 1.229 121.447 120.300 -0.137 0.000 2.242 269 Y HA -0.177 4.371 4.550 -0.002 0.000 0.291 269 Y C 2.993 178.757 175.900 -0.226 0.000 1.137 269 Y CA 0.941 58.930 58.100 -0.186 0.000 1.181 269 Y CB -1.217 37.059 38.460 -0.308 0.000 0.989 269 Y HN 0.175 nan 8.280 nan 0.000 0.527 270 S N -0.178 115.483 115.700 -0.064 0.000 2.399 270 S HA -0.171 4.297 4.470 -0.003 0.000 0.231 270 S C 1.931 176.484 174.600 -0.079 0.000 1.022 270 S CA 0.955 59.092 58.200 -0.105 0.000 0.983 270 S CB -0.298 62.832 63.200 -0.117 0.000 0.803 270 S HN 0.426 nan 8.310 nan 0.000 0.480 271 R N 0.846 121.307 120.500 -0.065 0.000 2.237 271 R HA 0.107 4.445 4.340 -0.003 0.000 0.219 271 R C 1.583 177.864 176.300 -0.033 0.000 1.080 271 R CA 0.706 56.783 56.100 -0.039 0.000 0.995 271 R CB -0.037 30.245 30.300 -0.030 0.000 0.875 271 R HN 0.336 nan 8.270 nan 0.000 0.462 272 R N -0.717 119.756 120.500 -0.046 0.000 2.432 272 R HA 0.136 4.474 4.340 -0.003 0.000 0.260 272 R C 0.873 177.119 176.300 -0.091 0.000 0.935 272 R CA -0.065 55.993 56.100 -0.070 0.000 1.080 272 R CB 1.032 31.291 30.300 -0.069 0.000 1.155 272 R HN 0.004 nan 8.270 nan 0.000 0.531 273 V N -1.380 118.479 119.914 -0.091 0.000 3.165 273 V HA 0.373 4.491 4.120 -0.003 0.000 0.231 273 V C 0.838 176.882 176.094 -0.084 0.000 1.365 273 V CA 0.547 62.784 62.300 -0.105 0.000 1.286 273 V CB 0.955 32.673 31.823 -0.175 0.000 1.081 273 V HN 0.493 nan 8.190 nan 0.000 0.477 274 G N 1.181 109.931 108.800 -0.083 0.000 2.483 274 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.521 274 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.521 274 G C -0.784 174.073 174.900 -0.072 0.000 1.278 274 G CA -0.133 44.928 45.100 -0.066 0.000 0.965 274 G HN 0.375 nan 8.290 nan 0.000 0.504 275 N N 0.401 119.065 118.700 -0.060 0.000 2.431 275 N HA 0.329 5.067 4.740 -0.003 0.000 0.265 275 N C 1.212 176.634 175.510 -0.147 0.000 1.184 275 N CA -0.130 52.873 53.050 -0.080 0.000 0.943 275 N CB 0.443 38.905 38.487 -0.041 0.000 1.080 275 N HN 0.504 nan 8.380 nan 0.000 0.477 276 L N 4.393 125.588 121.223 -0.047 0.000 2.769 276 L HA 0.102 4.440 4.340 -0.003 0.000 0.240 276 L C 0.328 177.292 176.870 0.156 0.000 1.163 276 L CA -0.359 54.479 54.840 -0.005 0.000 0.962 276 L CB -0.370 41.708 42.059 0.031 0.000 1.258 276 L HN 0.499 nan 8.230 nan 0.000 0.513 277 Y N -0.338 120.081 120.300 0.198 0.000 2.778 277 Y HA -0.547 4.001 4.550 -0.003 0.000 0.474 277 Y C 2.601 178.641 175.900 0.233 0.000 1.113 277 Y CA 1.964 60.205 58.100 0.234 0.000 2.828 277 Y CB -1.975 36.572 38.460 0.144 0.000 1.132 277 Y HN 0.379 nan 8.280 nan 0.000 0.612 278 T N -2.073 112.704 114.554 0.371 0.000 2.759 278 T HA -0.052 4.296 4.350 -0.003 0.000 0.269 278 T C 1.848 176.730 174.700 0.303 0.000 1.042 278 T CA 1.795 64.041 62.100 0.243 0.000 1.140 278 T CB -1.060 67.894 68.868 0.144 0.000 0.864 278 T HN 0.802 nan 8.240 nan 0.000 0.455 279 G N 0.094 109.061 108.800 0.279 0.000 3.042 279 G HA2 0.155 4.113 3.960 -0.003 0.000 0.212 279 G HA3 0.155 4.113 3.960 -0.003 0.000 0.212 279 G C 1.489 176.553 174.900 0.274 0.000 1.166 279 G CA 0.488 45.764 45.100 0.294 0.000 0.767 279 G HN 0.498 nan 8.290 nan 0.000 0.546 280 S N 0.455 116.318 115.700 0.272 0.000 2.359 280 S HA -0.198 4.270 4.470 -0.003 0.000 0.223 280 S C 2.310 176.974 174.600 0.106 0.000 1.039 280 S CA 1.672 59.971 58.200 0.165 0.000 1.042 280 S CB -0.226 63.080 63.200 0.178 0.000 0.915 280 S HN 0.356 nan 8.310 nan 0.000 0.439 281 L N 0.396 121.701 121.223 0.137 0.000 2.046 281 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 281 L C 1.891 178.605 176.870 -0.260 0.000 1.077 281 L CA 1.911 56.691 54.840 -0.100 0.000 0.747 281 L CB -0.914 40.977 42.059 -0.281 0.000 0.896 281 L HN 0.432 nan 8.230 nan 0.000 0.432 282 Y N -1.326 119.030 120.300 0.093 0.000 2.373 282 Y HA -0.126 4.422 4.550 -0.003 0.000 0.293 282 Y C 2.208 178.134 175.900 0.043 0.000 1.129 282 Y CA 1.076 59.221 58.100 0.076 0.000 1.226 282 Y CB -0.415 38.100 38.460 0.092 0.000 1.000 282 Y HN 0.269 nan 8.280 nan 0.000 0.549 283 L N -0.058 121.216 121.223 0.085 0.000 2.109 283 L HA 0.071 4.409 4.340 -0.003 0.000 0.207 283 L C 2.296 179.146 176.870 -0.034 0.000 1.086 283 L CA 1.959 56.755 54.840 -0.073 0.000 0.760 283 L CB -1.118 40.820 42.059 -0.202 0.000 0.910 283 L HN 0.148 nan 8.230 nan 0.000 0.437 284 G N -0.272 108.506 108.800 -0.036 0.000 2.422 284 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 284 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 284 G C 1.547 176.430 174.900 -0.028 0.000 1.146 284 G CA 0.949 46.019 45.100 -0.050 0.000 0.769 284 G HN 0.421 nan 8.290 nan 0.000 0.547 285 L N 0.714 121.927 121.223 -0.017 0.000 2.056 285 L HA 0.139 4.477 4.340 -0.003 0.000 0.207 285 L C 2.633 179.555 176.870 0.086 0.000 1.078 285 L CA 1.286 56.131 54.840 0.007 0.000 0.749 285 L CB -0.447 41.616 42.059 0.007 0.000 0.901 285 L HN 0.246 nan 8.230 nan 0.000 0.433 286 I N -0.977 119.685 120.570 0.153 0.000 2.163 286 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 286 I C 2.691 178.956 176.117 0.247 0.000 1.085 286 I CA 1.579 63.036 61.300 0.261 0.000 1.347 286 I CB -0.556 37.648 38.000 0.340 0.000 1.044 286 I HN 0.375 nan 8.210 nan 0.000 0.408 287 S N 0.759 116.536 115.700 0.129 0.000 2.374 287 S HA -0.197 4.272 4.470 -0.003 0.000 0.227 287 S C 1.990 176.521 174.600 -0.115 0.000 1.037 287 S CA 1.400 59.502 58.200 -0.163 0.000 1.024 287 S CB -0.211 62.824 63.200 -0.276 0.000 0.861 287 S HN 0.208 nan 8.310 nan 0.000 0.456 288 L N 1.658 122.861 121.223 -0.035 0.000 1.994 288 L HA 0.039 4.377 4.340 -0.003 0.000 0.208 288 L C 2.302 179.206 176.870 0.056 0.000 1.071 288 L CA 1.682 56.517 54.840 -0.009 0.000 0.745 288 L CB -1.258 40.802 42.059 0.002 0.000 0.892 288 L HN 0.387 nan 8.230 nan 0.000 0.431 289 L N -1.069 120.219 121.223 0.109 0.000 2.079 289 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 289 L C 2.180 179.197 176.870 0.245 0.000 1.081 289 L CA 1.431 56.401 54.840 0.217 0.000 0.752 289 L CB -0.495 41.712 42.059 0.247 0.000 0.896 289 L HN 0.376 nan 8.230 nan 0.000 0.433 290 E N -0.922 119.392 120.200 0.190 0.000 2.415 290 E HA -0.006 4.342 4.350 -0.003 0.000 0.197 290 E C 1.374 178.012 176.600 0.063 0.000 1.007 290 E CA 0.102 56.606 56.400 0.174 0.000 0.890 290 E CB 0.259 30.160 29.700 0.333 0.000 0.891 290 E HN 0.469 nan 8.360 nan 0.000 0.496 291 N N 0.536 119.220 118.700 -0.026 0.000 2.407 291 N HA 0.074 4.812 4.740 -0.003 0.000 0.182 291 N C 0.228 175.722 175.510 -0.026 0.000 1.079 291 N CA 0.171 53.178 53.050 -0.073 0.000 0.882 291 N CB 0.650 39.012 38.487 -0.209 0.000 1.106 291 N HN -0.068 nan 8.380 nan 0.000 0.461 292 A N 1.852 124.676 122.820 0.006 0.000 2.655 292 A HA 0.193 4.511 4.320 -0.003 0.000 0.297 292 A C 1.497 179.115 177.584 0.057 0.000 1.461 292 A CA -0.095 51.959 52.037 0.029 0.000 1.146 292 A CB -0.496 18.531 19.000 0.044 0.000 1.108 292 A HN 0.330 nan 8.150 nan 0.000 0.550 293 T N -0.255 114.321 114.554 0.036 0.000 2.833 293 T HA -0.165 4.183 4.350 -0.003 0.000 0.269 293 T C 1.414 176.146 174.700 0.053 0.000 1.054 293 T CA 2.143 64.266 62.100 0.039 0.000 1.135 293 T CB -0.607 68.273 68.868 0.021 0.000 0.869 293 T HN 0.516 nan 8.240 nan 0.000 0.466 294 T N 1.646 116.232 114.554 0.054 0.000 3.113 294 T HA 0.353 4.701 4.350 -0.003 0.000 0.256 294 T C 0.784 175.533 174.700 0.083 0.000 1.131 294 T CA -0.113 62.024 62.100 0.060 0.000 1.074 294 T CB -0.323 68.574 68.868 0.050 0.000 0.944 294 T HN 0.344 nan 8.240 nan 0.000 0.516 295 L N 1.401 122.689 121.223 0.107 0.000 2.452 295 L HA 0.452 4.790 4.340 -0.003 0.000 0.267 295 L C 0.695 177.682 176.870 0.196 0.000 1.188 295 L CA -0.024 54.894 54.840 0.130 0.000 0.821 295 L CB 0.726 42.857 42.059 0.121 0.000 1.102 295 L HN 0.108 nan 8.230 nan 0.000 0.470 296 T N 0.519 115.182 114.554 0.182 0.000 2.762 296 T HA 0.568 4.916 4.350 -0.003 0.000 0.301 296 T C -1.041 173.786 174.700 0.212 0.000 1.299 296 T CA -0.263 61.982 62.100 0.242 0.000 1.005 296 T CB 1.372 70.323 68.868 0.138 0.000 1.377 296 T HN 0.701 nan 8.240 nan 0.000 0.504 297 A N 0.458 123.433 122.820 0.257 0.000 2.566 297 A HA 0.490 4.808 4.320 -0.003 0.000 0.245 297 A C 1.587 179.221 177.584 0.084 0.000 1.056 297 A CA 1.113 53.254 52.037 0.174 0.000 0.757 297 A CB -1.325 17.784 19.000 0.181 0.000 0.979 297 A HN 2.181 nan 8.150 nan 0.000 0.508 298 G N 2.341 111.166 108.800 0.041 0.000 2.232 298 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.226 298 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.226 298 G C 0.208 175.111 174.900 0.005 0.000 0.996 298 G CA 0.192 45.306 45.100 0.022 0.000 0.626 298 G HN 0.916 nan 8.290 nan 0.000 0.509 299 N N 1.245 119.948 118.700 0.005 0.000 2.479 299 N HA 0.352 5.090 4.740 -0.003 0.000 0.257 299 N C -0.067 175.433 175.510 -0.016 0.000 1.232 299 N CA 0.000 53.052 53.050 0.003 0.000 0.920 299 N CB 0.299 38.797 38.487 0.018 0.000 1.105 299 N HN 0.196 nan 8.380 nan 0.000 0.444 300 Q N 1.782 121.572 119.800 -0.016 0.000 2.241 300 Q HA 0.434 4.772 4.340 -0.003 0.000 0.254 300 Q C -0.429 175.627 176.000 0.094 0.000 0.917 300 Q CA -0.074 55.712 55.803 -0.028 0.000 0.919 300 Q CB 1.893 30.516 28.738 -0.192 0.000 1.237 300 Q HN 0.511 nan 8.270 nan 0.000 0.434 301 I N 1.256 121.889 120.570 0.105 0.000 2.439 301 I HA 0.365 4.533 4.170 -0.003 0.000 0.285 301 I C 0.259 176.418 176.117 0.069 0.000 1.021 301 I CA -0.773 60.598 61.300 0.118 0.000 1.091 301 I CB 2.043 40.030 38.000 -0.022 0.000 1.242 301 I HN 0.530 nan 8.210 nan 0.000 0.439 302 G N 6.659 115.502 108.800 0.072 0.000 2.377 302 G HA2 0.671 4.629 3.960 -0.003 0.000 0.299 302 G HA3 0.671 4.629 3.960 -0.003 0.000 0.299 302 G C -1.034 173.463 174.900 -0.672 0.000 1.150 302 G CA -0.317 44.505 45.100 -0.463 0.000 0.847 302 G HN 0.348 nan 8.290 nan 0.000 0.501 303 L N 1.482 122.038 121.223 -1.112 0.000 2.362 303 L HA 0.508 4.846 4.340 -0.003 0.000 0.275 303 L C -0.827 175.632 176.870 -0.685 0.000 0.998 303 L CA -0.685 53.608 54.840 -0.911 0.000 0.820 303 L CB 2.086 43.394 42.059 -1.252 0.000 1.270 303 L HN 0.512 nan 8.230 nan 0.000 0.415 304 F N 2.635 122.291 119.950 -0.490 0.000 2.427 304 F HA 0.681 5.206 4.527 -0.003 0.000 0.348 304 F C -0.075 175.772 175.800 0.078 0.000 1.125 304 F CA -0.415 57.532 58.000 -0.088 0.000 0.989 304 F CB 1.634 40.583 39.000 -0.086 0.000 1.165 304 F HN 0.399 nan 8.300 nan 0.000 0.442 305 S N 6.548 122.032 115.700 -0.360 0.000 2.454 305 S HA 0.554 5.022 4.470 -0.003 0.000 0.306 305 S C -1.678 172.656 174.600 -0.443 0.000 1.100 305 S CA -0.307 57.787 58.200 -0.176 0.000 1.087 305 S CB 0.515 63.865 63.200 0.250 0.000 1.019 305 S HN 0.687 nan 8.310 nan 0.000 0.480 306 Y N 2.619 122.672 120.300 -0.411 0.000 2.477 306 Y HA 0.674 5.222 4.550 -0.003 0.000 0.347 306 Y C -0.123 175.624 175.900 -0.254 0.000 0.981 306 Y CA -0.360 57.550 58.100 -0.316 0.000 1.033 306 Y CB 1.883 40.318 38.460 -0.042 0.000 1.245 306 Y HN 0.825 nan 8.280 nan 0.000 0.455 307 G N 2.490 110.839 108.800 -0.750 0.000 2.638 307 G HA2 0.477 4.436 3.960 -0.003 0.000 0.302 307 G HA3 0.477 4.436 3.960 -0.003 0.000 0.302 307 G C -1.462 173.052 174.900 -0.643 0.000 1.365 307 G CA -0.973 43.855 45.100 -0.453 0.000 0.987 307 G HN 0.680 nan 8.290 nan 0.000 0.495 308 S N -0.590 114.930 115.700 -0.300 0.000 2.573 308 S HA 0.465 4.933 4.470 -0.003 0.000 0.277 308 S C 1.513 176.049 174.600 -0.106 0.000 1.346 308 S CA 1.118 59.240 58.200 -0.130 0.000 1.034 308 S CB 1.195 64.446 63.200 0.084 0.000 0.879 308 S HN 2.156 nan 8.310 nan 0.000 0.528 309 G N -0.056 108.728 108.800 -0.027 0.000 2.238 309 G HA2 0.130 4.088 3.960 -0.003 0.000 0.217 309 G HA3 0.130 4.088 3.960 -0.003 0.000 0.217 309 G C -0.073 174.697 174.900 -0.217 0.000 0.996 309 G CA -0.072 44.930 45.100 -0.163 0.000 0.632 309 G HN 1.498 nan 8.290 nan 0.000 0.503 310 A N -0.876 121.838 122.820 -0.177 0.000 2.547 310 A HA 0.843 5.161 4.320 -0.003 0.000 0.297 310 A C -0.831 176.565 177.584 -0.313 0.000 1.056 310 A CA 0.085 51.968 52.037 -0.257 0.000 0.688 310 A CB 2.057 20.943 19.000 -0.191 0.000 1.282 310 A HN 1.327 nan 8.150 nan 0.000 0.400 311 V N 0.380 119.995 119.914 -0.498 0.000 2.960 311 V HA 0.968 5.086 4.120 -0.003 0.000 0.315 311 V C 0.395 176.115 176.094 -0.623 0.000 1.087 311 V CA 0.170 62.157 62.300 -0.522 0.000 0.982 311 V CB 1.873 33.305 31.823 -0.652 0.000 1.039 311 V HN 1.838 nan 8.190 nan 0.000 0.437 312 A N 2.218 124.792 122.820 -0.408 0.000 2.602 312 A HA 0.933 5.251 4.320 -0.003 0.000 0.290 312 A C -1.145 176.369 177.584 -0.116 0.000 1.114 312 A CA -0.531 51.362 52.037 -0.241 0.000 0.683 312 A CB 2.207 21.335 19.000 0.214 0.000 1.281 312 A HN 0.838 nan 8.150 nan 0.000 0.416 313 E N -0.319 119.910 120.200 0.049 0.000 2.363 313 E HA 0.535 4.883 4.350 -0.003 0.000 0.281 313 E C -2.249 174.617 176.600 0.442 0.000 0.953 313 E CA -0.455 56.091 56.400 0.243 0.000 0.778 313 E CB 1.653 31.529 29.700 0.293 0.000 1.220 313 E HN 0.724 nan 8.360 nan 0.000 0.431 314 F N 5.847 125.987 119.950 0.316 0.000 2.493 314 F HA 0.675 5.200 4.527 -0.003 0.000 0.329 314 F C -1.654 174.308 175.800 0.269 0.000 1.126 314 F CA -0.546 57.605 58.000 0.253 0.000 0.937 314 F CB 0.748 39.810 39.000 0.104 0.000 1.146 314 F HN 0.422 nan 8.300 nan 0.000 0.442 315 F N 1.703 121.326 119.950 -0.546 0.000 2.643 315 F HA 0.858 5.383 4.527 -0.004 0.000 0.314 315 F C -1.301 174.212 175.800 -0.478 0.000 1.096 315 F CA -1.213 56.604 58.000 -0.306 0.000 0.953 315 F CB 1.192 40.145 39.000 -0.077 0.000 1.345 315 F HN 0.272 nan 8.300 nan 0.000 0.468 316 T N 0.268 114.767 114.554 -0.093 0.000 2.912 316 T HA 0.822 5.170 4.350 -0.003 0.000 0.288 316 T C -0.351 174.362 174.700 0.021 0.000 1.030 316 T CA -0.604 61.449 62.100 -0.077 0.000 1.020 316 T CB 1.673 70.637 68.868 0.161 0.000 1.056 316 T HN 1.118 nan 8.240 nan 0.000 0.480 317 G N 0.420 109.208 108.800 -0.020 0.000 2.659 317 G HA2 0.633 4.591 3.960 -0.003 0.000 0.296 317 G HA3 0.633 4.591 3.960 -0.003 0.000 0.296 317 G C -1.770 173.127 174.900 -0.006 0.000 1.369 317 G CA -0.570 44.539 45.100 0.014 0.000 0.937 317 G HN 0.685 nan 8.290 nan 0.000 0.485 318 E N 1.047 121.244 120.200 -0.004 0.000 2.199 318 E HA 0.431 4.779 4.350 -0.003 0.000 0.269 318 E C -0.271 176.295 176.600 -0.057 0.000 0.899 318 E CA -0.702 55.683 56.400 -0.026 0.000 0.772 318 E CB 1.445 31.140 29.700 -0.007 0.000 1.155 318 E HN 0.339 nan 8.360 nan 0.000 0.408 319 L N 4.034 125.188 121.223 -0.116 0.000 2.410 319 L HA 0.164 4.502 4.340 -0.003 0.000 0.273 319 L C -0.088 176.755 176.870 -0.045 0.000 1.144 319 L CA -0.422 54.281 54.840 -0.228 0.000 0.863 319 L CB 0.724 42.496 42.059 -0.478 0.000 1.140 319 L HN 0.382 nan 8.230 nan 0.000 0.463 320 V N 3.060 122.988 119.914 0.023 0.000 2.649 320 V HA 0.228 4.346 4.120 -0.003 0.000 0.292 320 V C 0.841 177.063 176.094 0.213 0.000 1.055 320 V CA -0.744 61.619 62.300 0.105 0.000 1.023 320 V CB 1.505 33.377 31.823 0.082 0.000 0.992 320 V HN 0.917 nan 8.190 nan 0.000 0.480 321 A N 3.703 126.615 122.820 0.155 0.000 2.537 321 A HA 0.475 4.793 4.320 -0.003 0.000 0.260 321 A C 1.424 179.107 177.584 0.166 0.000 1.082 321 A CA 0.699 52.831 52.037 0.159 0.000 0.765 321 A CB -0.946 18.113 19.000 0.098 0.000 1.019 321 A HN 2.153 nan 8.150 nan 0.000 0.507 322 G N 1.831 110.730 108.800 0.165 0.000 2.159 322 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.227 322 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.227 322 G C 0.652 175.664 174.900 0.186 0.000 0.986 322 G CA 0.800 45.975 45.100 0.125 0.000 0.651 322 G HN 1.965 nan 8.290 nan 0.000 0.523 323 Y N 0.781 121.182 120.300 0.168 0.000 2.365 323 Y HA -0.051 4.497 4.550 -0.003 0.000 0.287 323 Y C 2.265 178.263 175.900 0.163 0.000 1.162 323 Y CA 2.117 60.331 58.100 0.191 0.000 1.260 323 Y CB -0.506 38.026 38.460 0.120 0.000 0.976 323 Y HN 0.408 nan 8.280 nan 0.000 0.548 324 Q N 0.818 120.207 119.800 -0.685 0.000 2.364 324 Q HA -0.089 4.249 4.340 -0.003 0.000 0.207 324 Q C 0.808 176.674 176.000 -0.222 0.000 0.970 324 Q CA 1.606 57.102 55.803 -0.511 0.000 0.888 324 Q CB -0.333 28.084 28.738 -0.534 0.000 0.951 324 Q HN 0.683 nan 8.270 nan 0.000 0.469 325 N N -0.368 118.207 118.700 -0.209 0.000 2.230 325 N HA 0.031 4.769 4.740 -0.003 0.000 0.202 325 N C -0.399 174.756 175.510 -0.590 0.000 1.119 325 N CA 0.099 52.930 53.050 -0.364 0.000 0.851 325 N CB 0.611 38.844 38.487 -0.424 0.000 0.990 325 N HN 0.233 nan 8.380 nan 0.000 0.497 326 H N -0.170 118.909 119.070 0.015 0.000 2.651 326 H HA 0.269 4.823 4.556 -0.003 0.000 0.241 326 H C -0.400 174.969 175.328 0.068 0.000 1.225 326 H CA -0.131 55.943 56.048 0.044 0.000 0.942 326 H CB 0.703 30.506 29.762 0.068 0.000 1.996 326 H HN 0.057 nan 8.280 nan 0.000 0.600 327 L N 0.284 121.568 121.223 0.101 0.000 2.260 327 L HA 0.403 4.741 4.340 -0.003 0.000 0.265 327 L C 0.479 177.349 176.870 -0.000 0.000 1.015 327 L CA -0.967 53.940 54.840 0.111 0.000 0.826 327 L CB 1.310 43.459 42.059 0.150 0.000 1.373 327 L HN -0.035 nan 8.230 nan 0.000 0.450 328 Q N 0.295 120.042 119.800 -0.089 0.000 2.318 328 Q HA 0.149 4.488 4.340 -0.003 0.000 0.371 328 Q C 0.506 176.272 176.000 -0.391 0.000 0.896 328 Q CA -0.132 55.472 55.803 -0.332 0.000 1.134 328 Q CB 1.104 29.453 28.738 -0.648 0.000 1.329 328 Q HN 0.518 nan 8.270 nan 0.000 0.413 329 K N 1.251 121.602 120.400 -0.081 0.000 2.074 329 K HA -0.218 4.100 4.320 -0.003 0.000 0.209 329 K C 1.169 177.774 176.600 0.009 0.000 1.048 329 K CA 1.892 58.211 56.287 0.053 0.000 0.926 329 K CB 0.442 33.009 32.500 0.112 0.000 0.713 329 K HN 0.269 nan 8.250 nan 0.000 0.444 330 E N -0.796 119.374 120.200 -0.049 0.000 2.047 330 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 330 E C 2.031 178.584 176.600 -0.077 0.000 0.987 330 E CA 1.741 58.116 56.400 -0.042 0.000 0.799 330 E CB -0.167 29.506 29.700 -0.045 0.000 0.752 330 E HN 0.237 nan 8.360 nan 0.000 0.449 331 T N 0.163 114.626 114.554 -0.152 0.000 2.720 331 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 331 T C 1.548 176.145 174.700 -0.172 0.000 1.037 331 T CA 1.626 63.626 62.100 -0.167 0.000 1.144 331 T CB -0.427 68.303 68.868 -0.230 0.000 0.864 331 T HN 0.339 nan 8.240 nan 0.000 0.444 332 H N 0.082 119.003 119.070 -0.249 0.000 2.290 332 H HA -0.021 4.533 4.556 -0.003 0.000 0.298 332 H C 2.280 177.449 175.328 -0.265 0.000 1.087 332 H CA 0.974 56.755 56.048 -0.445 0.000 1.291 332 H CB -0.187 29.307 29.762 -0.447 0.000 1.369 332 H HN 0.125 nan 8.280 nan 0.000 0.492 333 L N 0.512 121.755 121.223 0.032 0.000 2.042 333 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 333 L C 2.743 179.604 176.870 -0.014 0.000 1.076 333 L CA 1.416 56.284 54.840 0.046 0.000 0.749 333 L CB -0.513 41.596 42.059 0.083 0.000 0.893 333 L HN 0.308 nan 8.230 nan 0.000 0.432 334 A N -1.003 121.797 122.820 -0.032 0.000 1.940 334 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 334 A C 2.263 179.808 177.584 -0.065 0.000 1.176 334 A CA 1.812 53.825 52.037 -0.040 0.000 0.631 334 A CB -0.806 18.170 19.000 -0.041 0.000 0.814 334 A HN 0.331 nan 8.150 nan 0.000 0.446 335 L N -0.566 120.595 121.223 -0.103 0.000 2.046 335 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 335 L C 2.434 179.216 176.870 -0.148 0.000 1.077 335 L CA 1.484 56.230 54.840 -0.156 0.000 0.747 335 L CB -0.234 41.669 42.059 -0.261 0.000 0.896 335 L HN 0.420 nan 8.230 nan 0.000 0.432 336 L N -1.408 119.748 121.223 -0.111 0.000 2.068 336 L HA -0.124 4.214 4.340 -0.003 0.000 0.204 336 L C 2.026 178.821 176.870 -0.124 0.000 1.076 336 L CA 0.843 55.616 54.840 -0.112 0.000 0.753 336 L CB -0.683 41.337 42.059 -0.065 0.000 0.910 336 L HN 0.195 nan 8.230 nan 0.000 0.439 337 D N 0.156 120.511 120.400 -0.076 0.000 2.219 337 D HA -0.134 4.504 4.640 -0.003 0.000 0.205 337 D C 1.242 177.521 176.300 -0.035 0.000 0.970 337 D CA 1.054 55.019 54.000 -0.058 0.000 0.851 337 D CB -0.326 40.459 40.800 -0.025 0.000 0.943 337 D HN 0.444 nan 8.370 nan 0.000 0.488 338 N N 0.238 118.915 118.700 -0.038 0.000 2.314 338 N HA 0.074 4.812 4.740 -0.003 0.000 0.200 338 N C 0.097 175.597 175.510 -0.016 0.000 1.135 338 N CA -0.214 52.824 53.050 -0.020 0.000 0.835 338 N CB 0.662 39.133 38.487 -0.027 0.000 0.989 338 N HN 0.019 nan 8.380 nan 0.000 0.478 339 R N 0.636 121.134 120.500 -0.002 0.000 2.560 339 R HA 0.233 4.571 4.340 -0.003 0.000 0.270 339 R C -0.047 176.357 176.300 0.173 0.000 1.074 339 R CA 0.047 56.174 56.100 0.044 0.000 1.140 339 R CB 0.695 31.058 30.300 0.105 0.000 1.073 339 R HN -0.059 nan 8.270 nan 0.000 0.527 340 T N 1.500 116.118 114.554 0.108 0.000 2.806 340 T HA 0.075 4.423 4.350 -0.003 0.000 0.290 340 T C -0.086 174.662 174.700 0.081 0.000 0.966 340 T CA -0.511 61.669 62.100 0.133 0.000 1.060 340 T CB 1.040 69.990 68.868 0.137 0.000 0.927 340 T HN 0.424 nan 8.240 nan 0.000 0.485 341 E N 3.559 123.701 120.200 -0.095 0.000 2.259 341 E HA 0.278 4.626 4.350 -0.003 0.000 0.281 341 E C -0.654 175.804 176.600 -0.237 0.000 1.037 341 E CA -0.407 55.661 56.400 -0.552 0.000 0.854 341 E CB 0.491 29.906 29.700 -0.476 0.000 1.051 341 E HN 0.508 nan 8.360 nan 0.000 0.409 342 L N 3.005 124.087 121.223 -0.235 0.000 2.360 342 L HA 0.302 4.640 4.340 -0.003 0.000 0.271 342 L C 0.643 177.469 176.870 -0.073 0.000 1.057 342 L CA -0.765 54.032 54.840 -0.072 0.000 0.803 342 L CB 1.570 43.628 42.059 -0.001 0.000 1.207 342 L HN 0.584 nan 8.230 nan 0.000 0.445 343 S N 0.789 116.480 115.700 -0.014 0.000 2.681 343 S HA 0.326 4.795 4.470 -0.003 0.000 0.270 343 S C 1.120 175.752 174.600 0.054 0.000 1.209 343 S CA -0.842 57.358 58.200 0.000 0.000 0.988 343 S CB 1.343 64.550 63.200 0.011 0.000 1.006 343 S HN 0.445 nan 8.310 nan 0.000 0.558 344 I N 0.795 121.406 120.570 0.069 0.000 2.394 344 I HA -0.093 4.075 4.170 -0.003 0.000 0.251 344 I C 2.721 178.913 176.117 0.125 0.000 1.136 344 I CA 1.443 62.838 61.300 0.158 0.000 1.425 344 I CB -1.968 36.101 38.000 0.115 0.000 1.079 344 I HN 0.866 nan 8.210 nan 0.000 0.425 345 A N 0.459 123.312 122.820 0.056 0.000 1.933 345 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 345 A C 2.242 179.833 177.584 0.013 0.000 1.175 345 A CA 1.481 53.530 52.037 0.021 0.000 0.628 345 A CB -0.452 18.555 19.000 0.012 0.000 0.814 345 A HN 0.439 nan 8.150 nan 0.000 0.444 346 E N -1.596 118.624 120.200 0.033 0.000 2.046 346 E HA -0.160 4.188 4.350 -0.003 0.000 0.190 346 E C 1.891 178.514 176.600 0.038 0.000 0.982 346 E CA 1.288 57.699 56.400 0.019 0.000 0.800 346 E CB -0.352 29.357 29.700 0.015 0.000 0.756 346 E HN 0.780 nan 8.360 nan 0.000 0.449 347 Y N 2.246 122.527 120.300 -0.032 0.000 2.128 347 Y HA -0.239 4.309 4.550 -0.004 0.000 0.284 347 Y C 1.733 177.653 175.900 0.033 0.000 1.154 347 Y CA 1.800 59.894 58.100 -0.010 0.000 1.149 347 Y CB -0.308 38.136 38.460 -0.026 0.000 0.976 347 Y HN -0.019 nan 8.280 nan 0.000 0.505 348 E N 0.134 120.091 120.200 -0.406 0.000 2.204 348 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 348 E C 2.312 178.806 176.600 -0.178 0.000 0.990 348 E CA 0.884 57.021 56.400 -0.439 0.000 0.821 348 E CB -0.265 29.279 29.700 -0.259 0.000 0.750 348 E HN 0.633 nan 8.360 nan 0.000 0.477 349 A N 1.088 123.850 122.820 -0.096 0.000 1.872 349 A HA -0.131 4.187 4.320 -0.003 0.000 0.214 349 A C 2.102 179.667 177.584 -0.033 0.000 1.187 349 A CA 0.946 52.955 52.037 -0.047 0.000 0.614 349 A CB -0.380 18.599 19.000 -0.035 0.000 0.826 349 A HN 0.168 nan 8.150 nan 0.000 0.442 350 M N -1.724 117.855 119.600 -0.034 0.000 2.084 350 M HA -0.141 4.337 4.480 -0.003 0.000 0.259 350 M C 2.039 178.356 176.300 0.028 0.000 1.072 350 M CA 2.344 57.635 55.300 -0.015 0.000 1.107 350 M CB -0.366 32.224 32.600 -0.016 0.000 1.299 350 M HN 0.451 nan 8.290 nan 0.000 0.413 351 F N 0.688 120.570 119.950 -0.113 0.000 2.085 351 F HA -0.323 4.202 4.527 -0.003 0.000 0.299 351 F C 2.177 177.955 175.800 -0.038 0.000 1.096 351 F CA 2.205 60.155 58.000 -0.084 0.000 1.227 351 F CB -0.580 38.267 39.000 -0.256 0.000 0.983 351 F HN 0.251 nan 8.300 nan 0.000 0.482 352 A N -0.669 122.255 122.820 0.173 0.000 1.968 352 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 352 A C 1.226 178.812 177.584 0.003 0.000 1.169 352 A CA 0.338 52.442 52.037 0.112 0.000 0.638 352 A CB -0.758 18.304 19.000 0.104 0.000 0.812 352 A HN 0.429 nan 8.150 nan 0.000 0.446 353 E N 0.916 121.106 120.200 -0.016 0.000 2.568 353 E HA 0.087 4.435 4.350 -0.003 0.000 0.262 353 E C -0.613 175.953 176.600 -0.056 0.000 0.961 353 E CA 0.542 56.923 56.400 -0.032 0.000 0.945 353 E CB 0.337 30.019 29.700 -0.029 0.000 0.924 353 E HN 0.372 nan 8.360 nan 0.000 0.467 354 T N 3.619 118.144 114.554 -0.049 0.000 2.912 354 T HA 0.393 4.741 4.350 -0.003 0.000 0.288 354 T C -0.692 173.977 174.700 -0.052 0.000 1.030 354 T CA -0.750 61.313 62.100 -0.062 0.000 1.020 354 T CB 1.121 69.954 68.868 -0.059 0.000 1.056 354 T HN 0.301 nan 8.240 nan 0.000 0.480 355 L N 2.796 123.984 121.223 -0.058 0.000 2.262 355 L HA 0.448 4.786 4.340 -0.003 0.000 0.288 355 L C -0.600 176.240 176.870 -0.050 0.000 1.035 355 L CA -0.395 54.414 54.840 -0.052 0.000 0.820 355 L CB 0.655 42.682 42.059 -0.054 0.000 1.204 355 L HN 0.500 nan 8.230 nan 0.000 0.424 356 D N 2.872 123.246 120.400 -0.043 0.000 2.380 356 D HA 0.102 4.740 4.640 -0.003 0.000 0.230 356 D C 0.836 177.112 176.300 -0.040 0.000 1.154 356 D CA 0.050 54.026 54.000 -0.040 0.000 0.859 356 D CB 1.643 42.423 40.800 -0.034 0.000 1.045 356 D HN 0.639 nan 8.370 nan 0.000 0.495 357 T N 2.507 117.037 114.554 -0.041 0.000 2.962 357 T HA -0.103 4.245 4.350 -0.003 0.000 0.270 357 T C 0.790 175.470 174.700 -0.034 0.000 1.088 357 T CA 0.839 62.915 62.100 -0.040 0.000 1.127 357 T CB 0.151 68.996 68.868 -0.037 0.000 0.883 357 T HN 0.350 nan 8.240 nan 0.000 0.493 358 D N 0.506 120.888 120.400 -0.030 0.000 2.234 358 D HA 0.118 4.756 4.640 -0.003 0.000 0.205 358 D C 0.513 176.797 176.300 -0.025 0.000 0.962 358 D CA 0.468 54.453 54.000 -0.025 0.000 0.855 358 D CB 0.036 40.823 40.800 -0.023 0.000 0.951 358 D HN 0.423 nan 8.370 nan 0.000 0.500 359 I N 2.063 122.616 120.570 -0.028 0.000 2.342 359 I HA 0.059 4.227 4.170 -0.003 0.000 0.291 359 I C 0.053 176.152 176.117 -0.030 0.000 1.010 359 I CA -0.615 60.669 61.300 -0.026 0.000 1.308 359 I CB 0.967 38.952 38.000 -0.026 0.000 1.400 359 I HN -0.276 nan 8.210 nan 0.000 0.488 360 D N 7.716 128.100 120.400 -0.027 0.000 2.350 360 D HA 0.260 4.898 4.640 -0.003 0.000 0.249 360 D C -0.101 176.181 176.300 -0.030 0.000 1.119 360 D CA 0.147 54.129 54.000 -0.030 0.000 0.886 360 D CB 1.196 41.981 40.800 -0.025 0.000 1.195 360 D HN 0.575 nan 8.370 nan 0.000 0.437 361 Q N -0.387 119.392 119.800 -0.035 0.000 2.841 361 Q HA 0.480 4.818 4.340 -0.003 0.000 0.309 361 Q C -1.333 174.645 176.000 -0.037 0.000 0.868 361 Q CA -0.921 54.863 55.803 -0.032 0.000 0.760 361 Q CB 0.898 29.617 28.738 -0.033 0.000 1.454 361 Q HN 0.229 nan 8.270 nan 0.000 0.449 362 T N 0.405 114.940 114.554 -0.032 0.000 2.940 362 T HA 0.809 5.157 4.350 -0.003 0.000 0.288 362 T C -1.029 173.652 174.700 -0.031 0.000 1.045 362 T CA -0.593 61.487 62.100 -0.033 0.000 1.018 362 T CB 0.937 69.790 68.868 -0.024 0.000 1.151 362 T HN 0.402 nan 8.240 nan 0.000 0.529 363 L N 1.406 122.611 121.223 -0.031 0.000 2.482 363 L HA 0.510 4.848 4.340 -0.003 0.000 0.263 363 L C -0.910 175.954 176.870 -0.009 0.000 0.957 363 L CA -0.657 54.170 54.840 -0.022 0.000 0.836 363 L CB 2.369 44.409 42.059 -0.032 0.000 1.324 363 L HN 0.501 nan 8.230 nan 0.000 0.406 364 E N 1.899 122.102 120.200 0.005 0.000 2.171 364 E HA 0.686 5.034 4.350 -0.003 0.000 0.271 364 E C -1.385 175.237 176.600 0.037 0.000 0.916 364 E CA -0.476 55.933 56.400 0.016 0.000 0.774 364 E CB 1.784 31.494 29.700 0.017 0.000 1.128 364 E HN 0.378 nan 8.360 nan 0.000 0.403 365 D N 1.829 122.256 120.400 0.045 0.000 2.878 365 D HA 0.054 4.692 4.640 -0.003 0.000 0.211 365 D C -0.100 176.240 176.300 0.067 0.000 1.271 365 D CA -0.306 53.741 54.000 0.078 0.000 0.845 365 D CB 1.248 42.105 40.800 0.096 0.000 1.679 365 D HN 0.413 nan 8.370 nan 0.000 0.536 366 E N 1.266 121.513 120.200 0.078 0.000 2.208 366 E HA -0.072 4.276 4.350 -0.003 0.000 0.193 366 E C 0.908 177.538 176.600 0.050 0.000 0.988 366 E CA 0.163 56.595 56.400 0.054 0.000 0.828 366 E CB 0.306 30.039 29.700 0.055 0.000 0.763 366 E HN 0.283 nan 8.360 nan 0.000 0.478 367 L N 2.236 123.514 121.223 0.091 0.000 2.540 367 L HA -0.034 4.304 4.340 -0.003 0.000 0.276 367 L C 0.242 177.128 176.870 0.027 0.000 1.212 367 L CA 0.668 55.567 54.840 0.099 0.000 0.893 367 L CB 0.358 42.540 42.059 0.205 0.000 1.138 367 L HN -0.223 nan 8.230 nan 0.000 0.491 368 K N 4.537 124.905 120.400 -0.055 0.000 2.401 368 K HA 0.033 4.351 4.320 -0.003 0.000 0.278 368 K C -0.613 175.878 176.600 -0.181 0.000 1.018 368 K CA -0.020 56.115 56.287 -0.254 0.000 0.981 368 K CB 0.123 32.379 32.500 -0.408 0.000 0.933 368 K HN 0.646 nan 8.250 nan 0.000 0.477 369 Y N -0.372 119.932 120.300 0.007 0.000 4.786 369 Y HA -0.306 4.244 4.550 0.001 0.000 0.243 369 Y C 0.244 176.222 175.900 0.129 0.000 1.027 369 Y CA 0.785 58.901 58.100 0.026 0.000 2.052 369 Y CB -2.744 35.652 38.460 -0.107 0.000 1.578 369 Y HN 0.626 nan 8.280 nan 0.000 0.655 370 S N -0.572 115.259 115.700 0.218 0.000 2.669 370 S HA 0.715 5.183 4.470 -0.003 0.000 0.270 370 S C 0.274 174.968 174.600 0.157 0.000 1.225 370 S CA -1.018 57.291 58.200 0.182 0.000 0.991 370 S CB 1.729 65.003 63.200 0.124 0.000 0.987 370 S HN 0.235 nan 8.310 nan 0.000 0.552 371 I N 2.317 122.898 120.570 0.018 0.000 2.533 371 I HA 0.041 4.209 4.170 -0.003 0.000 0.284 371 I C 1.424 177.467 176.117 -0.123 0.000 1.109 371 I CA -0.112 61.064 61.300 -0.206 0.000 1.412 371 I CB 0.961 38.828 38.000 -0.222 0.000 1.396 371 I HN 0.934 nan 8.210 nan 0.000 0.543 372 S N 4.476 120.085 115.700 -0.153 0.000 2.475 372 S HA 0.505 4.973 4.470 -0.003 0.000 0.224 372 S C 0.581 175.127 174.600 -0.090 0.000 1.042 372 S CA 0.216 58.367 58.200 -0.082 0.000 0.935 372 S CB 0.434 63.604 63.200 -0.049 0.000 0.801 372 S HN 0.764 nan 8.310 nan 0.000 0.509 373 A N 0.255 122.996 122.820 -0.131 0.000 2.601 373 A HA 0.731 5.049 4.320 -0.003 0.000 0.291 373 A C -1.772 175.736 177.584 -0.128 0.000 1.075 373 A CA -0.871 51.104 52.037 -0.103 0.000 0.671 373 A CB 0.648 19.606 19.000 -0.070 0.000 1.277 373 A HN 0.319 nan 8.150 nan 0.000 0.417 374 I N 1.735 122.249 120.570 -0.093 0.000 2.466 374 I HA 0.432 4.600 4.170 -0.003 0.000 0.289 374 I C -0.690 175.392 176.117 -0.059 0.000 1.026 374 I CA -0.530 60.718 61.300 -0.086 0.000 1.078 374 I CB 2.023 39.978 38.000 -0.075 0.000 1.249 374 I HN 0.678 nan 8.210 nan 0.000 0.429 375 N N 6.794 125.464 118.700 -0.051 0.000 2.533 375 N HA 0.178 4.916 4.740 -0.003 0.000 0.289 375 N C -0.411 175.082 175.510 -0.029 0.000 1.103 375 N CA -0.141 52.887 53.050 -0.036 0.000 0.877 375 N CB 1.553 40.021 38.487 -0.032 0.000 1.419 375 N HN 0.832 nan 8.380 nan 0.000 0.517 376 N N 2.664 121.349 118.700 -0.025 0.000 2.776 376 N HA -0.251 4.487 4.740 -0.003 0.000 0.249 376 N C -0.112 175.386 175.510 -0.020 0.000 1.111 376 N CA 1.163 54.201 53.050 -0.019 0.000 0.711 376 N CB -1.017 37.461 38.487 -0.015 0.000 1.065 376 N HN 0.919 nan 8.380 nan 0.000 0.556 377 T N -6.700 107.838 114.554 -0.027 0.000 6.412 377 T HA -0.213 4.135 4.350 -0.003 0.000 0.279 377 T C -0.046 174.636 174.700 -0.031 0.000 2.177 377 T CA 1.111 63.194 62.100 -0.028 0.000 3.599 377 T CB -1.961 66.896 68.868 -0.020 0.000 1.259 377 T HN 0.195 nan 8.240 nan 0.000 1.146 378 V N 3.077 122.972 119.914 -0.032 0.000 2.432 378 V HA 0.439 4.557 4.120 -0.003 0.000 0.271 378 V C 1.074 177.125 176.094 -0.072 0.000 1.046 378 V CA -0.672 61.608 62.300 -0.033 0.000 0.945 378 V CB 0.879 32.692 31.823 -0.017 0.000 0.992 378 V HN 0.440 nan 8.190 nan 0.000 0.471 379 R N 3.083 123.523 120.500 -0.100 0.000 2.340 379 R HA 0.494 4.832 4.340 -0.003 0.000 0.300 379 R C -0.085 176.020 176.300 -0.324 0.000 1.069 379 R CA -0.173 55.771 56.100 -0.260 0.000 0.984 379 R CB 0.962 31.035 30.300 -0.378 0.000 1.003 379 R HN 0.622 nan 8.270 nan 0.000 0.459 380 S N 1.584 117.060 115.700 -0.374 0.000 2.537 380 S HA 0.505 4.973 4.470 -0.003 0.000 0.301 380 S C -1.218 173.122 174.600 -0.434 0.000 1.092 380 S CA -0.580 57.485 58.200 -0.225 0.000 1.048 380 S CB 0.718 63.857 63.200 -0.101 0.000 1.053 380 S HN 0.346 nan 8.310 nan 0.000 0.501 381 Y N 0.695 121.007 120.300 0.021 0.000 2.509 381 Y HA 0.500 5.047 4.550 -0.005 0.000 0.341 381 Y C 0.482 176.403 175.900 0.035 0.000 1.038 381 Y CA -0.996 57.130 58.100 0.043 0.000 1.089 381 Y CB 1.037 39.550 38.460 0.089 0.000 1.241 381 Y HN 0.489 nan 8.280 nan 0.000 0.468 382 R N 3.346 123.945 120.500 0.165 0.000 2.419 382 R HA 0.176 4.514 4.340 -0.003 0.000 0.305 382 R C -0.815 175.446 176.300 -0.066 0.000 1.242 382 R CA -0.351 55.770 56.100 0.036 0.000 1.105 382 R CB -0.647 29.655 30.300 0.004 0.000 1.116 382 R HN 0.797 nan 8.270 nan 0.000 0.523 383 N N 0.000 118.673 118.700 -0.045 0.000 1.763 383 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 383 N CA 0.000 52.944 53.050 -0.177 0.000 0.885 383 N CB 0.000 38.529 38.487 0.069 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667