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 1bsl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNANIV KYHS 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 0.000 176.061 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.123 55.300 -0.295 0.000 0.988 1 M CB 0.000 32.208 32.600 -0.653 0.000 1.302 2 K N 0.906 120.993 120.400 -0.523 0.000 2.207 2 K HA 0.783 5.120 4.320 0.028 0.000 0.255 2 K C -1.763 174.471 176.600 -0.610 0.000 0.941 2 K CA -0.401 55.683 56.287 -0.338 0.000 0.825 2 K CB 1.709 34.122 32.500 -0.145 0.000 1.119 2 K HN 0.304 nan 8.250 nan 0.000 0.430 3 F N 0.596 120.549 119.950 0.005 0.000 2.507 3 F HA 0.548 5.088 4.527 0.021 0.000 0.328 3 F C 0.641 176.616 175.800 0.292 0.000 1.136 3 F CA -0.616 57.454 58.000 0.118 0.000 0.930 3 F CB 2.194 41.283 39.000 0.149 0.000 1.166 3 F HN 0.646 nan 8.300 nan 0.000 0.436 4 G N 2.035 111.051 108.800 0.359 0.000 3.105 4 G HA2 0.800 4.777 3.960 0.028 0.000 0.277 4 G HA3 0.800 4.777 3.960 0.028 0.000 0.277 4 G C -2.081 172.904 174.900 0.142 0.000 1.375 4 G CA -0.869 44.411 45.100 0.301 0.000 0.962 4 G HN 0.400 nan 8.290 nan 0.000 0.541 5 L N -0.049 121.190 121.223 0.026 0.000 2.381 5 L HA 0.694 5.051 4.340 0.028 0.000 0.268 5 L C -0.876 175.891 176.870 -0.171 0.000 0.997 5 L CA -0.710 54.011 54.840 -0.198 0.000 0.818 5 L CB 2.091 43.935 42.059 -0.360 0.000 1.310 5 L HN 0.618 nan 8.230 nan 0.000 0.416 6 F N 0.857 120.548 119.950 -0.431 0.000 2.538 6 F HA 0.835 5.377 4.527 0.026 0.000 0.325 6 F C -1.445 173.997 175.800 -0.596 0.000 1.066 6 F CA -1.242 56.568 58.000 -0.316 0.000 0.946 6 F CB 1.171 40.123 39.000 -0.079 0.000 1.199 6 F HN 0.111 nan 8.300 nan 0.000 0.473 7 F N 3.516 123.522 119.950 0.095 0.000 2.477 7 F HA 0.492 5.036 4.527 0.028 0.000 0.335 7 F C 0.359 176.260 175.800 0.167 0.000 1.130 7 F CA -0.706 57.292 58.000 -0.004 0.000 0.948 7 F CB 1.913 40.949 39.000 0.060 0.000 1.154 7 F HN 0.500 nan 8.300 nan 0.000 0.439 8 L N 1.615 122.936 121.223 0.164 0.000 2.249 8 L HA 0.094 4.451 4.340 0.028 0.000 0.207 8 L C 0.380 177.472 176.870 0.371 0.000 1.090 8 L CA 0.368 55.302 54.840 0.157 0.000 0.802 8 L CB -0.409 41.378 42.059 -0.454 0.000 0.947 8 L HN 0.732 nan 8.230 nan 0.000 0.453 9 N N -1.005 117.855 118.700 0.267 0.000 2.735 9 N HA -0.202 4.555 4.740 0.028 0.000 0.248 9 N C -0.631 175.113 175.510 0.391 0.000 1.083 9 N CA -0.019 53.205 53.050 0.290 0.000 0.703 9 N CB -1.154 37.477 38.487 0.239 0.000 1.005 9 N HN 0.043 nan 8.380 nan 0.000 0.550 10 F N 0.971 120.977 119.950 0.094 0.000 2.572 10 F HA 0.196 4.741 4.527 0.029 0.000 0.370 10 F C 1.129 176.920 175.800 -0.015 0.000 1.103 10 F CA -0.129 57.853 58.000 -0.030 0.000 1.286 10 F CB 0.302 39.085 39.000 -0.361 0.000 1.105 10 F HN 0.123 nan 8.300 nan 0.000 0.583 11 M N 3.097 122.796 119.600 0.166 0.000 2.777 11 M HA 0.410 4.907 4.480 0.028 0.000 0.307 11 M C -0.876 175.455 176.300 0.052 0.000 1.228 11 M CA -0.553 54.806 55.300 0.098 0.000 0.871 11 M CB 2.301 34.944 32.600 0.071 0.000 1.721 11 M HN 0.842 nan 8.290 nan 0.000 0.487 12 N N -1.293 117.437 118.700 0.051 0.000 3.277 12 N HA 0.199 4.956 4.740 0.028 0.000 0.278 12 N C -0.155 175.376 175.510 0.035 0.000 1.544 12 N CA -0.086 52.986 53.050 0.037 0.000 0.869 12 N CB 0.514 39.025 38.487 0.040 0.000 1.584 12 N HN 0.518 nan 8.380 nan 0.000 0.564 13 S N -0.252 115.465 115.700 0.030 0.000 2.380 13 S HA -0.273 4.215 4.470 0.028 0.000 0.229 13 S C 0.985 175.602 174.600 0.028 0.000 1.043 13 S CA 2.183 60.398 58.200 0.026 0.000 1.038 13 S CB -0.341 62.872 63.200 0.023 0.000 0.872 13 S HN 0.649 nan 8.310 nan 0.000 0.456 14 K N 0.692 121.113 120.400 0.034 0.000 2.161 14 K HA 0.256 4.593 4.320 0.028 0.000 0.205 14 K C 1.259 177.881 176.600 0.037 0.000 1.035 14 K CA 0.177 56.483 56.287 0.033 0.000 0.970 14 K CB -0.265 32.254 32.500 0.032 0.000 0.866 14 K HN 0.147 nan 8.250 nan 0.000 0.461 15 R N 2.887 123.415 120.500 0.048 0.000 2.413 15 R HA 0.049 4.406 4.340 0.028 0.000 0.333 15 R C -0.479 175.853 176.300 0.053 0.000 1.074 15 R CA -0.033 56.100 56.100 0.055 0.000 0.982 15 R CB -0.047 30.301 30.300 0.079 0.000 0.981 15 R HN 0.384 nan 8.270 nan 0.000 0.452 16 S N 1.942 117.667 115.700 0.042 0.000 2.632 16 S HA 0.026 4.513 4.470 0.028 0.000 0.267 16 S C 1.438 176.062 174.600 0.040 0.000 1.276 16 S CA -0.167 58.055 58.200 0.036 0.000 0.998 16 S CB 1.752 64.968 63.200 0.026 0.000 0.953 16 S HN 0.669 nan 8.310 nan 0.000 0.547 17 S N 0.918 116.639 115.700 0.035 0.000 2.399 17 S HA -0.171 4.316 4.470 0.028 0.000 0.231 17 S C 0.931 175.541 174.600 0.015 0.000 1.022 17 S CA 1.464 59.684 58.200 0.032 0.000 0.983 17 S CB -1.050 62.166 63.200 0.028 0.000 0.803 17 S HN 0.808 nan 8.310 nan 0.000 0.480 18 D N 2.081 122.487 120.400 0.010 0.000 2.078 18 D HA -0.108 4.549 4.640 0.028 0.000 0.193 18 D C 2.397 178.696 176.300 -0.001 0.000 0.990 18 D CA 1.751 55.749 54.000 -0.002 0.000 0.827 18 D CB -0.436 40.364 40.800 0.001 0.000 0.975 18 D HN 0.597 nan 8.370 nan 0.000 0.451 19 Q N 0.496 120.303 119.800 0.012 0.000 2.014 19 Q HA -0.192 4.165 4.340 0.028 0.000 0.207 19 Q C 2.569 178.580 176.000 0.019 0.000 0.993 19 Q CA 2.001 57.813 55.803 0.015 0.000 0.850 19 Q CB -0.658 28.094 28.738 0.023 0.000 0.916 19 Q HN 0.404 nan 8.270 nan 0.000 0.417 20 V N -0.739 119.198 119.914 0.037 0.000 2.278 20 V HA -0.311 3.826 4.120 0.028 0.000 0.251 20 V C 2.085 178.188 176.094 0.015 0.000 1.062 20 V CA 2.037 64.368 62.300 0.052 0.000 1.038 20 V CB -0.856 31.026 31.823 0.098 0.000 0.646 20 V HN 0.317 nan 8.190 nan 0.000 0.447 21 I N 0.784 121.345 120.570 -0.015 0.000 2.163 21 I HA -0.258 3.929 4.170 0.028 0.000 0.243 21 I C 2.846 178.911 176.117 -0.087 0.000 1.085 21 I CA 2.414 63.671 61.300 -0.071 0.000 1.347 21 I CB -0.473 37.476 38.000 -0.085 0.000 1.044 21 I HN 0.524 nan 8.210 nan 0.000 0.408 22 E N 1.105 121.274 120.200 -0.052 0.000 2.058 22 E HA -0.282 4.085 4.350 0.028 0.000 0.194 22 E C 2.023 178.611 176.600 -0.020 0.000 0.997 22 E CA 1.605 57.983 56.400 -0.036 0.000 0.801 22 E CB -0.015 29.673 29.700 -0.019 0.000 0.746 22 E HN 0.480 nan 8.360 nan 0.000 0.450 23 E N 0.244 120.440 120.200 -0.006 0.000 2.110 23 E HA -0.224 4.143 4.350 0.028 0.000 0.193 23 E C 2.109 178.725 176.600 0.027 0.000 0.988 23 E CA 1.468 57.877 56.400 0.016 0.000 0.804 23 E CB -0.202 29.518 29.700 0.034 0.000 0.745 23 E HN 0.425 nan 8.360 nan 0.000 0.458 24 M N 0.673 120.247 119.600 -0.044 0.000 2.117 24 M HA -0.195 4.302 4.480 0.028 0.000 0.262 24 M C 1.916 178.070 176.300 -0.244 0.000 1.065 24 M CA 1.561 56.706 55.300 -0.257 0.000 1.114 24 M CB -0.008 32.261 32.600 -0.552 0.000 1.361 24 M HN 0.093 nan 8.290 nan 0.000 0.408 25 L N 0.108 121.256 121.223 -0.125 0.000 2.017 25 L HA -0.224 4.133 4.340 0.028 0.000 0.208 25 L C 2.144 179.071 176.870 0.094 0.000 1.073 25 L CA 1.305 56.140 54.840 -0.010 0.000 0.745 25 L CB -1.158 40.910 42.059 0.016 0.000 0.894 25 L HN 0.326 nan 8.230 nan 0.000 0.432 26 D N -0.354 120.093 120.400 0.077 0.000 2.117 26 D HA -0.146 4.511 4.640 0.028 0.000 0.197 26 D C 2.177 178.577 176.300 0.167 0.000 0.987 26 D CA 1.733 55.797 54.000 0.108 0.000 0.829 26 D CB -0.252 40.575 40.800 0.045 0.000 0.961 26 D HN 0.263 nan 8.370 nan 0.000 0.460 27 T N 0.743 115.388 114.554 0.153 0.000 2.777 27 T HA -0.078 4.289 4.350 0.028 0.000 0.266 27 T C 2.044 176.921 174.700 0.296 0.000 1.040 27 T CA 1.381 63.609 62.100 0.214 0.000 1.141 27 T CB -0.302 68.728 68.868 0.271 0.000 0.868 27 T HN 0.186 nan 8.240 nan 0.000 0.444 28 A N 1.177 124.162 122.820 0.276 0.000 1.883 28 A HA -0.227 4.110 4.320 0.028 0.000 0.217 28 A C 2.021 179.717 177.584 0.187 0.000 1.186 28 A CA 2.289 54.474 52.037 0.247 0.000 0.624 28 A CB -1.134 17.946 19.000 0.134 0.000 0.822 28 A HN 0.682 nan 8.150 nan 0.000 0.444 29 H N -2.875 116.286 119.070 0.152 0.000 2.352 29 H HA -0.212 4.362 4.556 0.030 0.000 0.299 29 H C 1.913 177.332 175.328 0.151 0.000 1.097 29 H CA 2.174 58.301 56.048 0.132 0.000 1.311 29 H CB -0.260 29.569 29.762 0.111 0.000 1.377 29 H HN 0.613 nan 8.280 nan 0.000 0.504 30 Y N 0.713 121.154 120.300 0.235 0.000 2.128 30 Y HA -0.238 4.330 4.550 0.030 0.000 0.284 30 Y C 2.334 178.306 175.900 0.120 0.000 1.154 30 Y CA 1.894 60.086 58.100 0.154 0.000 1.149 30 Y CB -0.354 38.151 38.460 0.076 0.000 0.976 30 Y HN 0.211 nan 8.280 nan 0.000 0.505 31 V N -2.045 117.978 119.914 0.182 0.000 3.623 31 V HA 0.014 4.151 4.120 0.028 0.000 0.271 31 V C 1.660 177.822 176.094 0.113 0.000 1.248 31 V CA 1.325 63.710 62.300 0.141 0.000 1.156 31 V CB -0.592 31.354 31.823 0.205 0.000 0.870 31 V HN 0.363 nan 8.190 nan 0.000 0.453 32 D N 1.633 122.055 120.400 0.037 0.000 2.116 32 D HA -0.321 4.336 4.640 0.028 0.000 0.193 32 D C 2.173 178.464 176.300 -0.016 0.000 0.998 32 D CA 2.297 56.281 54.000 -0.026 0.000 0.836 32 D CB -0.204 40.469 40.800 -0.210 0.000 0.951 32 D HN 0.724 nan 8.370 nan 0.000 0.449 33 Q N -0.072 119.706 119.800 -0.037 0.000 2.167 33 Q HA -0.090 4.268 4.340 0.028 0.000 0.202 33 Q C 1.105 177.074 176.000 -0.053 0.000 0.970 33 Q CA 0.465 56.240 55.803 -0.047 0.000 0.855 33 Q CB -0.145 28.553 28.738 -0.066 0.000 0.911 33 Q HN 0.359 nan 8.270 nan 0.000 0.438 34 L N 0.772 121.972 121.223 -0.039 0.000 2.506 34 L HA 0.070 4.427 4.340 0.028 0.000 0.199 34 L C 1.464 178.284 176.870 -0.082 0.000 1.178 34 L CA -0.368 54.437 54.840 -0.058 0.000 0.868 34 L CB -0.170 41.907 42.059 0.030 0.000 1.451 34 L HN 0.032 nan 8.230 nan 0.000 0.526 35 K N -0.031 120.217 120.400 -0.252 0.000 2.444 35 K HA 0.187 4.524 4.320 0.028 0.000 0.193 35 K C -0.143 176.289 176.600 -0.279 0.000 1.024 35 K CA 0.035 56.154 56.287 -0.279 0.000 1.077 35 K CB -0.184 32.142 32.500 -0.289 0.000 0.833 35 K HN 0.166 nan 8.250 nan 0.000 0.517 36 F N 1.484 121.469 119.950 0.058 0.000 2.572 36 F HA -0.060 4.487 4.527 0.033 0.000 0.370 36 F C 1.715 177.570 175.800 0.090 0.000 1.103 36 F CA 0.015 58.077 58.000 0.103 0.000 1.286 36 F CB 0.438 39.505 39.000 0.111 0.000 1.105 36 F HN 0.039 nan 8.300 nan 0.000 0.583 37 D N 0.203 120.767 120.400 0.274 0.000 2.216 37 D HA 0.026 4.683 4.640 0.028 0.000 0.208 37 D C 0.065 176.456 176.300 0.152 0.000 0.960 37 D CA 1.088 55.187 54.000 0.164 0.000 0.861 37 D CB 0.451 41.318 40.800 0.111 0.000 0.985 37 D HN 0.519 nan 8.370 nan 0.000 0.493 38 T N -0.679 113.983 114.554 0.180 0.000 2.868 38 T HA 0.487 4.854 4.350 0.028 0.000 0.306 38 T C -1.186 173.627 174.700 0.189 0.000 1.224 38 T CA -0.690 61.506 62.100 0.159 0.000 1.012 38 T CB 1.740 70.675 68.868 0.111 0.000 1.221 38 T HN -0.091 nan 8.240 nan 0.000 0.499 39 L N 2.102 123.457 121.223 0.220 0.000 2.353 39 L HA 0.733 5.090 4.340 0.028 0.000 0.270 39 L C 0.073 177.149 176.870 0.343 0.000 1.003 39 L CA -0.852 54.170 54.840 0.303 0.000 0.862 39 L CB 1.141 43.414 42.059 0.357 0.000 1.221 39 L HN 0.742 nan 8.230 nan 0.000 0.430 40 A N 3.507 126.540 122.820 0.355 0.000 2.303 40 A HA 0.819 5.156 4.320 0.028 0.000 0.317 40 A C -0.433 177.448 177.584 0.495 0.000 1.149 40 A CA -0.478 51.790 52.037 0.385 0.000 0.822 40 A CB 1.432 20.633 19.000 0.335 0.000 1.131 40 A HN 0.370 nan 8.150 nan 0.000 0.493 41 V N 2.399 122.565 119.914 0.420 0.000 2.384 41 V HA 0.239 4.376 4.120 0.028 0.000 0.287 41 V C -0.813 175.520 176.094 0.398 0.000 1.020 41 V CA -0.442 62.103 62.300 0.410 0.000 0.850 41 V CB 1.037 33.034 31.823 0.290 0.000 0.987 41 V HN 0.788 nan 8.190 nan 0.000 0.436 42 Y N 4.085 124.568 120.300 0.305 0.000 2.316 42 Y HA 0.434 5.001 4.550 0.028 0.000 0.331 42 Y C 0.373 176.390 175.900 0.195 0.000 1.083 42 Y CA -0.466 57.796 58.100 0.271 0.000 1.206 42 Y CB 1.006 39.682 38.460 0.360 0.000 1.195 42 Y HN 0.777 nan 8.280 nan 0.000 0.497 43 E N 4.805 124.799 120.200 -0.344 0.000 2.231 43 E HA 0.331 4.698 4.350 0.028 0.000 0.277 43 E C -1.515 174.699 176.600 -0.642 0.000 0.999 43 E CA -0.670 55.518 56.400 -0.354 0.000 0.827 43 E CB 0.894 30.520 29.700 -0.124 0.000 1.101 43 E HN 0.782 nan 8.360 nan 0.000 0.393 44 N N 1.730 120.114 118.700 -0.526 0.000 2.405 44 N HA 0.241 4.998 4.740 0.028 0.000 0.274 44 N C -2.023 173.076 175.510 -0.685 0.000 1.170 44 N CA -0.509 52.272 53.050 -0.449 0.000 0.848 44 N CB 1.259 39.663 38.487 -0.138 0.000 1.629 44 N HN 0.432 nan 8.380 nan 0.000 0.481 45 H N 2.696 121.559 119.070 -0.344 0.000 2.600 45 H HA 0.374 4.947 4.556 0.028 0.000 0.357 45 H C -0.354 174.568 175.328 -0.676 0.000 1.106 45 H CA -0.240 55.367 56.048 -0.735 0.000 1.193 45 H CB 0.800 29.772 29.762 -1.317 0.000 1.594 45 H HN 0.673 nan 8.280 nan 0.000 0.526 46 F N -0.256 119.703 119.950 0.016 0.000 3.057 46 F HA -0.266 4.279 4.527 0.029 0.000 0.287 46 F C 0.628 176.401 175.800 -0.046 0.000 0.834 46 F CA 0.825 58.795 58.000 -0.050 0.000 1.147 46 F CB -2.544 36.371 39.000 -0.142 0.000 1.245 46 F HN 0.470 nan 8.300 nan 0.000 0.509 47 S N -2.266 113.467 115.700 0.055 0.000 2.643 47 S HA 0.633 5.120 4.470 0.028 0.000 0.270 47 S C 0.564 175.157 174.600 -0.011 0.000 1.166 47 S CA -0.488 57.725 58.200 0.021 0.000 0.815 47 S CB 1.539 64.740 63.200 0.001 0.000 1.139 47 S HN -0.110 nan 8.310 nan 0.000 0.472 48 N N 1.262 119.940 118.700 -0.036 0.000 2.244 48 N HA -0.012 4.745 4.740 0.028 0.000 0.183 48 N C 0.168 175.601 175.510 -0.127 0.000 1.016 48 N CA 1.111 54.130 53.050 -0.050 0.000 0.866 48 N CB -0.896 37.554 38.487 -0.062 0.000 0.980 48 N HN 0.738 nan 8.380 nan 0.000 0.430 49 N N 0.530 119.080 118.700 -0.251 0.000 3.115 49 N HA 0.330 5.087 4.740 0.028 0.000 0.305 49 N C -0.173 175.270 175.510 -0.111 0.000 1.305 49 N CA 0.017 52.686 53.050 -0.635 0.000 1.154 49 N CB 0.034 38.034 38.487 -0.811 0.000 1.454 49 N HN 0.103 nan 8.380 nan 0.000 0.551 50 G N -0.505 108.397 108.800 0.171 0.000 3.160 50 G HA2 -0.059 3.918 3.960 0.028 0.000 0.573 50 G HA3 -0.059 3.918 3.960 0.028 0.000 0.573 50 G C 0.088 175.067 174.900 0.132 0.000 1.286 50 G CA -0.502 44.820 45.100 0.370 0.000 1.151 50 G HN 0.325 nan 8.290 nan 0.000 0.555 51 V N -0.183 119.809 119.914 0.129 0.000 3.647 51 V HA 0.479 4.616 4.120 0.028 0.000 0.279 51 V C 0.826 176.914 176.094 -0.011 0.000 1.314 51 V CA 0.307 62.631 62.300 0.040 0.000 1.125 51 V CB 0.615 32.471 31.823 0.055 0.000 0.907 51 V HN 0.846 nan 8.190 nan 0.000 0.434 52 V N 2.347 122.259 119.914 -0.003 0.000 2.334 52 V HA 0.619 4.756 4.120 0.028 0.000 0.267 52 V C 1.589 177.560 176.094 -0.206 0.000 1.040 52 V CA 0.773 63.041 62.300 -0.052 0.000 0.866 52 V CB 0.420 32.256 31.823 0.022 0.000 1.019 52 V HN 0.425 nan 8.190 nan 0.000 0.468 53 G N 3.709 112.362 108.800 -0.245 0.000 2.539 53 G HA2 0.233 4.210 3.960 0.028 0.000 0.215 53 G HA3 0.233 4.210 3.960 0.028 0.000 0.215 53 G C 0.676 175.488 174.900 -0.147 0.000 1.141 53 G CA 0.714 45.538 45.100 -0.461 0.000 0.806 53 G HN 0.821 nan 8.290 nan 0.000 0.533 54 A N 1.084 123.867 122.820 -0.063 0.000 2.923 54 A HA 0.648 4.985 4.320 0.028 0.000 0.343 54 A C -1.105 176.455 177.584 -0.039 0.000 1.199 54 A CA -1.149 50.866 52.037 -0.036 0.000 0.878 54 A CB 1.157 20.150 19.000 -0.011 0.000 1.104 54 A HN 0.065 nan 8.150 nan 0.000 0.483 55 P HA -0.186 nan 4.420 nan 0.000 0.217 55 P C 1.302 178.625 177.300 0.038 0.000 1.148 55 P CA 0.890 64.006 63.100 0.027 0.000 0.828 55 P CB 0.249 31.993 31.700 0.073 0.000 0.783 56 L N -0.683 120.504 121.223 -0.059 0.000 2.093 56 L HA -0.074 4.283 4.340 0.028 0.000 0.208 56 L C 2.573 179.426 176.870 -0.028 0.000 1.085 56 L CA 1.954 56.762 54.840 -0.054 0.000 0.755 56 L CB -1.844 40.132 42.059 -0.138 0.000 0.904 56 L HN -0.022 nan 8.230 nan 0.000 0.435 57 T N -1.420 113.126 114.554 -0.014 0.000 2.777 57 T HA -0.121 4.247 4.350 0.028 0.000 0.266 57 T C 2.027 176.756 174.700 0.048 0.000 1.040 57 T CA 1.293 63.401 62.100 0.013 0.000 1.141 57 T CB -0.141 68.733 68.868 0.010 0.000 0.868 57 T HN 0.055 nan 8.240 nan 0.000 0.444 58 V N 1.816 121.755 119.914 0.042 0.000 2.343 58 V HA -0.172 3.965 4.120 0.028 0.000 0.247 58 V C 2.874 179.043 176.094 0.125 0.000 1.051 58 V CA 1.699 64.034 62.300 0.057 0.000 1.036 58 V CB -1.152 30.692 31.823 0.034 0.000 0.654 58 V HN 0.518 nan 8.190 nan 0.000 0.451 59 A N 0.413 123.314 122.820 0.135 0.000 1.978 59 A HA -0.099 4.238 4.320 0.028 0.000 0.220 59 A C 2.380 180.047 177.584 0.139 0.000 1.170 59 A CA 1.882 54.031 52.037 0.187 0.000 0.636 59 A CB -1.066 18.098 19.000 0.273 0.000 0.810 59 A HN 0.540 nan 8.150 nan 0.000 0.448 60 G N -1.341 107.512 108.800 0.088 0.000 2.404 60 G HA2 -0.193 3.784 3.960 0.028 0.000 0.215 60 G HA3 -0.193 3.784 3.960 0.028 0.000 0.215 60 G C 1.451 176.411 174.900 0.099 0.000 1.174 60 G CA 1.074 46.207 45.100 0.056 0.000 0.780 60 G HN 0.464 nan 8.290 nan 0.000 0.537 61 F N 1.098 121.048 119.950 -0.001 0.000 2.102 61 F HA 0.056 4.600 4.527 0.028 0.000 0.298 61 F C 2.575 178.381 175.800 0.010 0.000 1.105 61 F CA 1.104 59.105 58.000 0.002 0.000 1.239 61 F CB -0.176 38.822 39.000 -0.003 0.000 0.991 61 F HN 0.003 nan 8.300 nan 0.000 0.474 62 L N -0.248 121.165 121.223 0.315 0.000 2.043 62 L HA -0.290 4.067 4.340 0.028 0.000 0.212 62 L C 2.398 179.320 176.870 0.086 0.000 1.075 62 L CA 1.507 56.463 54.840 0.194 0.000 0.752 62 L CB -0.839 41.323 42.059 0.173 0.000 0.891 62 L HN 0.253 nan 8.230 nan 0.000 0.432 63 L N -0.945 120.324 121.223 0.076 0.000 2.109 63 L HA -0.067 4.290 4.340 0.028 0.000 0.207 63 L C 2.678 179.524 176.870 -0.039 0.000 1.086 63 L CA 1.163 56.024 54.840 0.036 0.000 0.760 63 L CB -0.995 41.094 42.059 0.051 0.000 0.910 63 L HN 0.256 nan 8.230 nan 0.000 0.437 64 G N 1.089 109.832 108.800 -0.094 0.000 2.421 64 G HA2 -0.284 3.693 3.960 0.028 0.000 0.216 64 G HA3 -0.284 3.693 3.960 0.028 0.000 0.216 64 G C 1.553 176.332 174.900 -0.201 0.000 1.171 64 G CA 1.020 46.015 45.100 -0.176 0.000 0.775 64 G HN 0.498 nan 8.290 nan 0.000 0.543 65 M N 1.001 120.455 119.600 -0.244 0.000 2.659 65 M HA 0.228 4.725 4.480 0.028 0.000 0.243 65 M C 0.809 177.058 176.300 -0.085 0.000 1.111 65 M CA 0.963 56.160 55.300 -0.172 0.000 1.070 65 M CB -0.303 32.205 32.600 -0.153 0.000 1.525 65 M HN 0.148 nan 8.290 nan 0.000 0.517 66 T N -1.074 113.436 114.554 -0.073 0.000 2.910 66 T HA 0.609 4.976 4.350 0.028 0.000 0.287 66 T C 0.259 174.932 174.700 -0.046 0.000 1.050 66 T CA -0.650 61.412 62.100 -0.063 0.000 1.011 66 T CB 2.349 71.197 68.868 -0.034 0.000 1.195 66 T HN 0.484 nan 8.240 nan 0.000 0.540 67 K N -0.166 120.211 120.400 -0.039 0.000 2.603 67 K HA 0.296 4.633 4.320 0.028 0.000 0.205 67 K C 1.105 177.699 176.600 -0.009 0.000 1.500 67 K CA -0.506 55.767 56.287 -0.024 0.000 1.059 67 K CB 0.062 32.547 32.500 -0.025 0.000 1.416 67 K HN 0.292 nan 8.250 nan 0.000 0.562 68 N N 2.578 121.272 118.700 -0.009 0.000 2.187 68 N HA 0.053 4.810 4.740 0.028 0.000 0.191 68 N C 0.857 176.386 175.510 0.032 0.000 1.057 68 N CA 1.022 54.077 53.050 0.009 0.000 0.913 68 N CB -0.863 37.626 38.487 0.003 0.000 1.089 68 N HN 0.293 nan 8.380 nan 0.000 0.472 69 A N 1.269 124.119 122.820 0.049 0.000 2.536 69 A HA 0.052 4.389 4.320 0.028 0.000 0.234 69 A C 0.198 177.835 177.584 0.089 0.000 1.076 69 A CA 0.305 52.390 52.037 0.081 0.000 0.769 69 A CB -0.115 18.956 19.000 0.117 0.000 1.020 69 A HN 0.330 nan 8.150 nan 0.000 0.508 70 K N -0.156 120.306 120.400 0.103 0.000 2.144 70 K HA 0.532 4.869 4.320 0.028 0.000 0.270 70 K C -0.996 175.690 176.600 0.143 0.000 1.005 70 K CA -0.386 55.967 56.287 0.110 0.000 0.932 70 K CB 1.460 34.017 32.500 0.094 0.000 1.021 70 K HN 0.386 nan 8.250 nan 0.000 0.462 71 V N 1.273 121.287 119.914 0.166 0.000 2.604 71 V HA 0.746 4.883 4.120 0.028 0.000 0.305 71 V C -0.676 175.524 176.094 0.176 0.000 1.043 71 V CA -0.932 61.499 62.300 0.219 0.000 0.888 71 V CB 1.586 33.572 31.823 0.271 0.000 0.995 71 V HN 0.927 nan 8.190 nan 0.000 0.429 72 A N 2.505 125.442 122.820 0.195 0.000 2.498 72 A HA 0.867 5.204 4.320 0.028 0.000 0.298 72 A C -0.204 177.521 177.584 0.234 0.000 1.075 72 A CA -0.494 51.603 52.037 0.100 0.000 0.714 72 A CB 1.926 21.063 19.000 0.228 0.000 1.299 72 A HN 1.112 nan 8.150 nan 0.000 0.407 73 S N 0.952 116.759 115.700 0.178 0.000 2.513 73 S HA 0.400 4.887 4.470 0.028 0.000 0.276 73 S C 0.614 175.291 174.600 0.127 0.000 1.254 73 S CA -0.454 57.881 58.200 0.225 0.000 1.053 73 S CB 1.108 64.487 63.200 0.298 0.000 0.958 73 S HN 1.024 nan 8.310 nan 0.000 0.491 74 L N 2.227 123.575 121.223 0.209 0.000 2.102 74 L HA 0.239 4.596 4.340 0.028 0.000 0.202 74 L C 0.806 177.746 176.870 0.117 0.000 1.076 74 L CA 1.525 56.507 54.840 0.236 0.000 0.761 74 L CB -0.559 41.680 42.059 0.300 0.000 0.921 74 L HN 0.990 nan 8.230 nan 0.000 0.444 75 N N -1.632 117.125 118.700 0.096 0.000 2.646 75 N HA -0.002 4.755 4.740 0.028 0.000 0.296 75 N C -0.596 174.947 175.510 0.054 0.000 1.886 75 N CA -0.489 52.579 53.050 0.029 0.000 0.855 75 N CB -1.087 37.442 38.487 0.071 0.000 1.336 75 N HN 0.159 nan 8.380 nan 0.000 0.496 76 H N 1.032 120.079 119.070 -0.038 0.000 3.217 76 H HA 0.069 4.642 4.556 0.028 0.000 0.272 76 H C -0.245 175.143 175.328 0.099 0.000 0.929 76 H CA 0.154 56.230 56.048 0.048 0.000 1.425 76 H CB 0.335 30.170 29.762 0.122 0.000 1.505 76 H HN 0.079 nan 8.280 nan 0.000 0.542 77 V N 9.190 128.939 119.914 -0.275 0.000 2.364 77 V HA -0.041 4.097 4.120 0.028 0.000 0.252 77 V C 1.989 177.923 176.094 -0.267 0.000 1.075 77 V CA 0.389 62.579 62.300 -0.184 0.000 1.033 77 V CB -1.118 30.664 31.823 -0.068 0.000 1.116 77 V HN 0.818 nan 8.190 nan 0.000 0.488 78 I N 1.671 122.172 120.570 -0.114 0.000 2.252 78 I HA -0.097 4.090 4.170 0.028 0.000 0.245 78 I C 2.089 178.200 176.117 -0.009 0.000 1.102 78 I CA 1.513 62.785 61.300 -0.046 0.000 1.385 78 I CB -0.854 37.148 38.000 0.003 0.000 1.064 78 I HN 0.474 nan 8.210 nan 0.000 0.414 79 T N 0.885 115.470 114.554 0.052 0.000 2.869 79 T HA -0.138 4.229 4.350 0.028 0.000 0.270 79 T C 1.521 176.235 174.700 0.023 0.000 1.082 79 T CA 2.035 64.158 62.100 0.039 0.000 1.123 79 T CB -0.691 68.219 68.868 0.069 0.000 0.856 79 T HN 0.729 nan 8.240 nan 0.000 0.499 80 T N -1.578 112.976 114.554 0.001 0.000 3.182 80 T HA 0.262 4.629 4.350 0.028 0.000 0.277 80 T C -0.068 174.581 174.700 -0.086 0.000 1.013 80 T CA -0.611 61.480 62.100 -0.015 0.000 0.900 80 T CB -0.024 68.815 68.868 -0.048 0.000 1.098 80 T HN 0.546 nan 8.240 nan 0.000 0.543 81 H N 0.232 119.223 119.070 -0.131 0.000 2.821 81 H HA 0.291 4.864 4.556 0.028 0.000 0.373 81 H C -1.072 174.269 175.328 0.022 0.000 1.165 81 H CA -0.811 55.189 56.048 -0.081 0.000 1.154 81 H CB 1.626 31.342 29.762 -0.076 0.000 1.765 81 H HN 0.181 nan 8.280 nan 0.000 0.549 82 H N 5.255 124.192 119.070 -0.221 0.000 2.955 82 H HA 0.028 4.601 4.556 0.028 0.000 0.290 82 H C -1.718 173.411 175.328 -0.332 0.000 1.047 82 H CA -1.662 54.273 56.048 -0.189 0.000 1.484 82 H CB 1.407 31.101 29.762 -0.114 0.000 1.501 82 H HN 0.536 nan 8.280 nan 0.000 0.521 83 P HA -0.222 nan 4.420 nan 0.000 0.218 83 P C 1.644 178.853 177.300 -0.151 0.000 1.152 83 P CA 0.888 63.801 63.100 -0.312 0.000 0.857 83 P CB 0.331 31.745 31.700 -0.478 0.000 0.787 84 V N 0.199 120.184 119.914 0.117 0.000 2.343 84 V HA -0.193 3.944 4.120 0.028 0.000 0.247 84 V C 2.914 178.985 176.094 -0.039 0.000 1.051 84 V CA 1.804 64.157 62.300 0.087 0.000 1.036 84 V CB -1.077 30.834 31.823 0.147 0.000 0.654 84 V HN 0.059 nan 8.190 nan 0.000 0.451 85 R N -0.522 119.942 120.500 -0.060 0.000 2.075 85 R HA -0.112 4.245 4.340 0.028 0.000 0.232 85 R C 2.249 178.487 176.300 -0.104 0.000 1.126 85 R CA 1.378 57.388 56.100 -0.150 0.000 0.963 85 R CB -0.390 29.762 30.300 -0.247 0.000 0.858 85 R HN 0.417 nan 8.270 nan 0.000 0.435 86 V N 0.875 120.712 119.914 -0.129 0.000 2.255 86 V HA -0.286 3.851 4.120 0.028 0.000 0.247 86 V C 2.454 178.509 176.094 -0.064 0.000 1.051 86 V CA 2.052 64.360 62.300 0.014 0.000 1.018 86 V CB -0.858 31.003 31.823 0.063 0.000 0.641 86 V HN 0.436 nan 8.190 nan 0.000 0.445 87 A N -0.505 122.236 122.820 -0.131 0.000 1.873 87 A HA -0.314 4.023 4.320 0.028 0.000 0.218 87 A C 2.195 179.780 177.584 0.001 0.000 1.193 87 A CA 2.303 54.294 52.037 -0.077 0.000 0.629 87 A CB -0.641 18.275 19.000 -0.140 0.000 0.826 87 A HN 0.639 nan 8.150 nan 0.000 0.447 88 E N -0.536 119.640 120.200 -0.040 0.000 2.058 88 E HA -0.227 4.141 4.350 0.028 0.000 0.194 88 E C 2.095 178.666 176.600 -0.048 0.000 0.997 88 E CA 1.537 57.912 56.400 -0.041 0.000 0.801 88 E CB -0.202 29.462 29.700 -0.060 0.000 0.746 88 E HN 0.778 nan 8.360 nan 0.000 0.450 89 E N 0.580 120.749 120.200 -0.051 0.000 2.031 89 E HA -0.196 4.171 4.350 0.028 0.000 0.193 89 E C 2.106 178.609 176.600 -0.163 0.000 0.994 89 E CA 1.035 57.388 56.400 -0.078 0.000 0.800 89 E CB -0.185 29.498 29.700 -0.028 0.000 0.752 89 E HN 0.221 nan 8.360 nan 0.000 0.447 90 A N 0.909 123.641 122.820 -0.147 0.000 1.940 90 A HA -0.208 4.129 4.320 0.028 0.000 0.219 90 A C 2.432 179.897 177.584 -0.199 0.000 1.176 90 A CA 1.323 53.215 52.037 -0.242 0.000 0.631 90 A CB -0.934 17.998 19.000 -0.113 0.000 0.814 90 A HN 0.383 nan 8.150 nan 0.000 0.446 91 C N -0.890 118.362 119.300 -0.081 0.000 2.429 91 C HA -0.068 4.409 4.460 0.028 0.000 0.277 91 C C 2.629 177.579 174.990 -0.066 0.000 1.262 91 C CA 1.020 60.003 59.018 -0.057 0.000 1.733 91 C CB -1.571 26.177 27.740 0.013 0.000 2.010 91 C HN 0.640 nan 8.230 nan 0.000 0.483 92 L N 0.339 121.510 121.223 -0.085 0.000 2.012 92 L HA -0.191 4.166 4.340 0.028 0.000 0.210 92 L C 2.556 179.349 176.870 -0.129 0.000 1.073 92 L CA 1.486 56.274 54.840 -0.087 0.000 0.748 92 L CB -0.628 41.381 42.059 -0.083 0.000 0.891 92 L HN 0.382 nan 8.230 nan 0.000 0.431 93 L N -0.569 120.522 121.223 -0.221 0.000 2.012 93 L HA -0.262 4.095 4.340 0.028 0.000 0.210 93 L C 2.336 179.119 176.870 -0.145 0.000 1.073 93 L CA 1.419 56.097 54.840 -0.270 0.000 0.748 93 L CB -0.691 40.964 42.059 -0.672 0.000 0.891 93 L HN 0.295 nan 8.230 nan 0.000 0.431 94 D N -0.626 119.716 120.400 -0.096 0.000 2.116 94 D HA -0.216 4.441 4.640 0.028 0.000 0.193 94 D C 2.281 178.502 176.300 -0.132 0.000 0.998 94 D CA 1.347 55.344 54.000 -0.005 0.000 0.836 94 D CB 0.104 40.923 40.800 0.032 0.000 0.951 94 D HN 0.164 nan 8.370 nan 0.000 0.449 95 Q N -0.557 119.186 119.800 -0.095 0.000 2.020 95 Q HA -0.018 4.339 4.340 0.028 0.000 0.198 95 Q C 2.494 178.335 176.000 -0.265 0.000 0.974 95 Q CA 0.829 56.553 55.803 -0.132 0.000 0.829 95 Q CB -0.400 28.347 28.738 0.015 0.000 0.894 95 Q HN 0.444 nan 8.270 nan 0.000 0.433 96 M N 0.402 119.901 119.600 -0.168 0.000 2.202 96 M HA -0.136 4.361 4.480 0.028 0.000 0.262 96 M C 1.825 178.016 176.300 -0.181 0.000 1.063 96 M CA 1.732 56.944 55.300 -0.146 0.000 1.097 96 M CB -0.108 32.431 32.600 -0.102 0.000 1.382 96 M HN 0.104 nan 8.290 nan 0.000 0.413 97 S N -1.047 114.527 115.700 -0.209 0.000 2.568 97 S HA 0.126 4.613 4.470 0.028 0.000 0.232 97 S C 0.091 174.506 174.600 -0.308 0.000 0.975 97 S CA -0.423 57.670 58.200 -0.179 0.000 0.949 97 S CB -0.261 62.900 63.200 -0.065 0.000 0.829 97 S HN 0.496 nan 8.310 nan 0.000 0.479 98 E N 0.802 120.609 120.200 -0.655 0.000 2.228 98 E HA -0.212 4.156 4.350 0.028 0.000 0.213 98 E C 0.764 176.980 176.600 -0.641 0.000 1.282 98 E CA 0.395 56.045 56.400 -1.251 0.000 0.707 98 E CB -2.107 27.243 29.700 -0.583 0.000 1.150 98 E HN 1.138 nan 8.360 nan 0.000 0.362 99 G N 0.168 108.741 108.800 -0.379 0.000 2.136 99 G HA2 -0.376 3.601 3.960 0.028 0.000 0.242 99 G HA3 -0.376 3.601 3.960 0.028 0.000 0.242 99 G C 0.594 175.547 174.900 0.088 0.000 0.989 99 G CA 0.483 45.635 45.100 0.085 0.000 0.682 99 G HN 0.404 nan 8.290 nan 0.000 0.522 100 R N -1.128 119.406 120.500 0.056 0.000 2.317 100 R HA 0.348 4.705 4.340 0.028 0.000 0.208 100 R C 0.790 177.188 176.300 0.162 0.000 0.914 100 R CA -0.135 56.021 56.100 0.093 0.000 1.060 100 R CB 0.194 30.533 30.300 0.066 0.000 1.015 100 R HN 0.424 nan 8.270 nan 0.000 0.498 101 F N 0.747 120.728 119.950 0.052 0.000 2.385 101 F HA 0.559 5.105 4.527 0.031 0.000 0.336 101 F C -0.506 175.385 175.800 0.152 0.000 1.100 101 F CA -1.054 57.005 58.000 0.098 0.000 1.116 101 F CB 0.888 39.930 39.000 0.069 0.000 1.166 101 F HN -0.156 nan 8.300 nan 0.000 0.511 102 A N 5.955 128.241 122.820 -0.889 0.000 2.371 102 A HA 0.574 4.911 4.320 0.028 0.000 0.311 102 A C -1.915 175.169 177.584 -0.833 0.000 1.068 102 A CA -0.528 51.217 52.037 -0.486 0.000 0.744 102 A CB 0.584 19.604 19.000 0.034 0.000 1.239 102 A HN 0.792 nan 8.150 nan 0.000 0.435 103 F N 3.034 122.687 119.950 -0.496 0.000 2.303 103 F HA 0.576 5.119 4.527 0.027 0.000 0.368 103 F C 0.638 176.239 175.800 -0.330 0.000 1.105 103 F CA -0.469 57.394 58.000 -0.229 0.000 1.153 103 F CB 0.640 39.833 39.000 0.321 0.000 1.362 103 F HN 0.591 nan 8.300 nan 0.000 0.511 104 G N 6.556 114.748 108.800 -1.013 0.000 2.320 104 G HA2 0.456 4.433 3.960 0.028 0.000 0.300 104 G HA3 0.456 4.433 3.960 0.028 0.000 0.300 104 G C -1.317 173.127 174.900 -0.761 0.000 1.126 104 G CA -0.416 43.809 45.100 -1.459 0.000 0.896 104 G HN 0.664 nan 8.290 nan 0.000 0.436 105 F N 0.863 120.364 119.950 -0.748 0.000 2.640 105 F HA 0.894 5.437 4.527 0.028 0.000 0.324 105 F C -0.291 175.398 175.800 -0.185 0.000 1.077 105 F CA -1.562 56.160 58.000 -0.464 0.000 0.965 105 F CB 2.110 40.758 39.000 -0.588 0.000 1.351 105 F HN 0.551 nan 8.300 nan 0.000 0.487 106 S N 0.232 115.998 115.700 0.109 0.000 2.570 106 S HA 0.360 4.847 4.470 0.028 0.000 0.270 106 S C -1.893 172.730 174.600 0.038 0.000 1.149 106 S CA -0.691 57.510 58.200 0.001 0.000 0.837 106 S CB 1.519 64.678 63.200 -0.069 0.000 1.124 106 S HN 0.991 nan 8.310 nan 0.000 0.465 107 D N 0.729 120.975 120.400 -0.257 0.000 2.377 107 D HA 0.203 4.861 4.640 0.028 0.000 0.245 107 D C -0.028 176.173 176.300 -0.165 0.000 1.196 107 D CA -0.358 53.412 54.000 -0.384 0.000 0.962 107 D CB 1.184 41.454 40.800 -0.882 0.000 1.127 107 D HN 0.570 nan 8.370 nan 0.000 0.471 108 C N 2.409 121.646 119.300 -0.104 0.000 2.651 108 C HA 0.128 4.605 4.460 0.028 0.000 0.410 108 C C 1.387 176.342 174.990 -0.058 0.000 1.372 108 C CA -0.177 58.817 59.018 -0.041 0.000 1.707 108 C CB -1.410 26.339 27.740 0.016 0.000 2.501 108 C HN 0.572 nan 8.230 nan 0.000 0.598 109 E N 2.978 123.154 120.200 -0.040 0.000 2.140 109 E HA 0.056 4.423 4.350 0.028 0.000 0.191 109 E C -0.011 176.564 176.600 -0.042 0.000 0.973 109 E CA 0.881 57.251 56.400 -0.051 0.000 0.829 109 E CB 0.001 29.676 29.700 -0.041 0.000 0.781 109 E HN 0.691 nan 8.360 nan 0.000 0.466 110 K N 1.262 121.656 120.400 -0.010 0.000 2.235 110 K HA 0.310 4.647 4.320 0.028 0.000 0.266 110 K C 0.511 177.130 176.600 0.032 0.000 0.980 110 K CA 0.119 56.405 56.287 -0.001 0.000 0.849 110 K CB 1.860 34.365 32.500 0.008 0.000 1.098 110 K HN 0.047 nan 8.250 nan 0.000 0.445 111 S N 2.255 117.965 115.700 0.017 0.000 2.387 111 S HA -0.282 4.205 4.470 0.028 0.000 0.230 111 S C 2.073 176.708 174.600 0.060 0.000 1.035 111 S CA 1.324 59.543 58.200 0.033 0.000 1.014 111 S CB -0.384 62.825 63.200 0.015 0.000 0.836 111 S HN 0.680 nan 8.310 nan 0.000 0.466 112 A N 2.429 125.284 122.820 0.058 0.000 1.883 112 A HA -0.145 4.193 4.320 0.028 0.000 0.217 112 A C 1.995 179.666 177.584 0.145 0.000 1.186 112 A CA 1.861 53.945 52.037 0.079 0.000 0.624 112 A CB -1.133 17.902 19.000 0.059 0.000 0.822 112 A HN 0.518 nan 8.150 nan 0.000 0.444 113 D N -0.614 119.886 120.400 0.166 0.000 2.104 113 D HA -0.153 4.504 4.640 0.028 0.000 0.194 113 D C 2.039 178.540 176.300 0.335 0.000 0.994 113 D CA 1.224 55.382 54.000 0.263 0.000 0.830 113 D CB -0.321 40.623 40.800 0.241 0.000 0.959 113 D HN 0.254 nan 8.370 nan 0.000 0.452 114 M N 0.208 119.945 119.600 0.229 0.000 2.065 114 M HA -0.135 4.362 4.480 0.028 0.000 0.259 114 M C 2.208 178.616 176.300 0.179 0.000 1.069 114 M CA 1.436 56.859 55.300 0.206 0.000 1.110 114 M CB -0.762 31.909 32.600 0.118 0.000 1.328 114 M HN 0.018 nan 8.290 nan 0.000 0.405 115 R N -1.283 119.291 120.500 0.123 0.000 2.096 115 R HA -0.160 4.197 4.340 0.028 0.000 0.235 115 R C 2.096 178.406 176.300 0.017 0.000 1.127 115 R CA 1.329 57.467 56.100 0.063 0.000 0.968 115 R CB -0.496 29.829 30.300 0.042 0.000 0.861 115 R HN 0.254 nan 8.270 nan 0.000 0.440 116 F N -0.059 119.818 119.950 -0.121 0.000 2.234 116 F HA -0.111 4.433 4.527 0.028 0.000 0.299 116 F C 0.903 176.431 175.800 -0.453 0.000 1.087 116 F CA 1.184 58.988 58.000 -0.326 0.000 1.340 116 F CB 0.156 38.896 39.000 -0.434 0.000 1.031 116 F HN -0.129 nan 8.300 nan 0.000 0.500 117 F N 1.022 121.084 119.950 0.186 0.000 2.660 117 F HA 0.230 4.775 4.527 0.029 0.000 0.297 117 F C 0.944 176.762 175.800 0.030 0.000 1.132 117 F CA -0.353 57.713 58.000 0.110 0.000 1.372 117 F CB -1.317 37.795 39.000 0.186 0.000 1.003 117 F HN -0.045 nan 8.300 nan 0.000 0.524 118 N N 2.102 120.839 118.700 0.062 0.000 2.699 118 N HA -0.223 4.534 4.740 0.028 0.000 0.256 118 N C -0.564 175.002 175.510 0.094 0.000 0.993 118 N CA 0.285 53.361 53.050 0.044 0.000 0.759 118 N CB -0.298 38.196 38.487 0.011 0.000 0.906 118 N HN 0.194 nan 8.380 nan 0.000 0.541 119 R N 0.832 121.402 120.500 0.116 0.000 2.445 119 R HA 0.406 4.763 4.340 0.028 0.000 0.308 119 R C -2.338 174.013 176.300 0.085 0.000 0.961 119 R CA -1.614 54.550 56.100 0.108 0.000 0.862 119 R CB 1.043 31.424 30.300 0.134 0.000 1.144 119 R HN 0.075 nan 8.270 nan 0.000 0.447 120 P HA 0.041 nan 4.420 nan 0.000 0.264 120 P C 0.469 177.822 177.300 0.088 0.000 1.229 120 P CA 0.124 63.280 63.100 0.093 0.000 0.780 120 P CB 0.430 32.219 31.700 0.149 0.000 0.808 121 T N 0.604 115.199 114.554 0.068 0.000 2.812 121 T HA -0.141 4.227 4.350 0.028 0.000 0.264 121 T C 1.084 175.820 174.700 0.061 0.000 1.042 121 T CA 1.281 63.415 62.100 0.057 0.000 1.140 121 T CB -0.638 68.257 68.868 0.045 0.000 0.870 121 T HN 0.376 nan 8.240 nan 0.000 0.445 122 D N 1.327 121.765 120.400 0.064 0.000 2.351 122 D HA -0.005 4.652 4.640 0.028 0.000 0.216 122 D C 1.225 177.582 176.300 0.095 0.000 0.968 122 D CA 0.533 54.572 54.000 0.065 0.000 0.899 122 D CB -0.276 40.556 40.800 0.053 0.000 0.907 122 D HN 0.364 nan 8.370 nan 0.000 0.514 123 S N -0.730 115.048 115.700 0.130 0.000 3.021 123 S HA 0.056 4.543 4.470 0.028 0.000 0.252 123 S C 1.158 175.843 174.600 0.142 0.000 0.996 123 S CA -0.524 57.789 58.200 0.189 0.000 1.084 123 S CB 0.363 63.739 63.200 0.294 0.000 1.021 123 S HN 0.094 nan 8.310 nan 0.000 0.566 124 Q N 0.209 120.060 119.800 0.085 0.000 2.062 124 Q HA -0.216 4.141 4.340 0.028 0.000 0.209 124 Q C 1.549 177.564 176.000 0.025 0.000 0.996 124 Q CA 2.067 57.887 55.803 0.029 0.000 0.859 124 Q CB -0.205 28.553 28.738 0.033 0.000 0.920 124 Q HN 0.675 nan 8.270 nan 0.000 0.415 125 F N 1.153 121.078 119.950 -0.042 0.000 2.126 125 F HA -0.236 4.307 4.527 0.027 0.000 0.299 125 F C 2.282 178.083 175.800 0.002 0.000 1.096 125 F CA 1.775 59.753 58.000 -0.037 0.000 1.255 125 F CB -0.103 38.860 39.000 -0.062 0.000 0.997 125 F HN 0.148 nan 8.300 nan 0.000 0.479 126 Q N -0.423 119.390 119.800 0.021 0.000 2.084 126 Q HA -0.214 4.143 4.340 0.028 0.000 0.202 126 Q C 2.186 177.943 176.000 -0.405 0.000 0.978 126 Q CA 1.755 57.546 55.803 -0.020 0.000 0.844 126 Q CB -0.433 28.499 28.738 0.322 0.000 0.898 126 Q HN 0.495 nan 8.270 nan 0.000 0.426 127 L N 0.007 120.775 121.223 -0.759 0.000 2.056 127 L HA -0.128 4.229 4.340 0.028 0.000 0.207 127 L C 2.030 178.558 176.870 -0.569 0.000 1.078 127 L CA 1.532 55.639 54.840 -1.221 0.000 0.749 127 L CB -0.615 40.822 42.059 -1.037 0.000 0.901 127 L HN 0.197 nan 8.230 nan 0.000 0.433 128 F N 0.299 119.925 119.950 -0.540 0.000 2.095 128 F HA -0.222 4.321 4.527 0.027 0.000 0.298 128 F C 2.352 177.828 175.800 -0.540 0.000 1.104 128 F CA 1.954 59.653 58.000 -0.501 0.000 1.232 128 F CB -0.738 37.934 39.000 -0.546 0.000 0.987 128 F HN 0.185 nan 8.300 nan 0.000 0.475 129 S N 0.278 115.470 115.700 -0.847 0.000 2.382 129 S HA -0.171 4.316 4.470 0.028 0.000 0.228 129 S C 1.709 176.138 174.600 -0.285 0.000 1.027 129 S CA 1.263 59.082 58.200 -0.635 0.000 0.991 129 S CB -0.432 62.565 63.200 -0.339 0.000 0.823 129 S HN 0.406 nan 8.310 nan 0.000 0.469 130 E N 1.126 121.158 120.200 -0.280 0.000 2.047 130 E HA -0.044 4.323 4.350 0.028 0.000 0.191 130 E C 2.307 178.777 176.600 -0.217 0.000 0.987 130 E CA 0.598 56.908 56.400 -0.149 0.000 0.799 130 E CB -1.075 28.623 29.700 -0.003 0.000 0.752 130 E HN 0.477 nan 8.360 nan 0.000 0.449 131 C N 0.691 119.809 119.300 -0.304 0.000 2.413 131 C HA -0.146 4.331 4.460 0.028 0.000 0.276 131 C C 2.622 177.390 174.990 -0.370 0.000 1.248 131 C CA 0.920 59.737 59.018 -0.336 0.000 1.742 131 C CB -1.150 26.406 27.740 -0.307 0.000 2.017 131 C HN 0.541 nan 8.230 nan 0.000 0.481 132 H N 0.781 119.553 119.070 -0.496 0.000 2.321 132 H HA -0.135 4.438 4.556 0.028 0.000 0.300 132 H C 2.369 177.521 175.328 -0.294 0.000 1.087 132 H CA 1.720 57.505 56.048 -0.439 0.000 1.319 132 H CB -0.253 29.323 29.762 -0.310 0.000 1.379 132 H HN 0.409 nan 8.280 nan 0.000 0.501 133 K N 0.425 120.663 120.400 -0.270 0.000 2.044 133 K HA -0.153 4.184 4.320 0.028 0.000 0.210 133 K C 2.453 178.860 176.600 -0.322 0.000 1.049 133 K CA 1.598 57.729 56.287 -0.260 0.000 0.927 133 K CB -0.170 32.263 32.500 -0.112 0.000 0.713 133 K HN 0.281 nan 8.250 nan 0.000 0.443 134 I N 0.824 121.208 120.570 -0.311 0.000 2.163 134 I HA -0.322 3.866 4.170 0.028 0.000 0.243 134 I C 2.255 178.151 176.117 -0.368 0.000 1.085 134 I CA 1.263 62.389 61.300 -0.290 0.000 1.347 134 I CB -0.198 37.608 38.000 -0.324 0.000 1.044 134 I HN 0.130 nan 8.210 nan 0.000 0.408 135 I N 0.439 120.693 120.570 -0.527 0.000 2.142 135 I HA -0.333 3.855 4.170 0.028 0.000 0.240 135 I C 2.313 177.837 176.117 -0.988 0.000 1.078 135 I CA 1.802 62.643 61.300 -0.766 0.000 1.343 135 I CB -0.500 36.995 38.000 -0.843 0.000 1.046 135 I HN 0.282 nan 8.210 nan 0.000 0.405 136 N N 0.738 118.888 118.700 -0.917 0.000 2.223 136 N HA -0.218 4.540 4.740 0.028 0.000 0.185 136 N C 1.441 176.788 175.510 -0.272 0.000 1.016 136 N CA 1.428 54.105 53.050 -0.622 0.000 0.863 136 N CB -0.052 38.043 38.487 -0.652 0.000 0.983 136 N HN 0.208 nan 8.380 nan 0.000 0.429 137 D N -0.255 119.994 120.400 -0.252 0.000 2.097 137 D HA -0.071 4.586 4.640 0.028 0.000 0.195 137 D C 1.834 178.116 176.300 -0.031 0.000 0.989 137 D CA 1.308 55.253 54.000 -0.092 0.000 0.827 137 D CB -0.586 40.172 40.800 -0.071 0.000 0.966 137 D HN 0.393 nan 8.370 nan 0.000 0.456 138 A N 0.707 123.472 122.820 -0.092 0.000 1.865 138 A HA -0.196 4.141 4.320 0.028 0.000 0.217 138 A C 2.090 179.742 177.584 0.113 0.000 1.191 138 A CA 1.094 53.122 52.037 -0.015 0.000 0.623 138 A CB -0.989 17.973 19.000 -0.063 0.000 0.826 138 A HN 0.112 nan 8.150 nan 0.000 0.444 139 F N 1.092 120.989 119.950 -0.089 0.000 2.065 139 F HA -0.187 4.358 4.527 0.030 0.000 0.298 139 F C 3.044 178.819 175.800 -0.043 0.000 1.112 139 F CA 1.793 59.752 58.000 -0.068 0.000 1.212 139 F CB -1.526 37.432 39.000 -0.069 0.000 0.975 139 F HN 0.448 nan 8.300 nan 0.000 0.476 140 T N -3.928 110.743 114.554 0.195 0.000 3.023 140 T HA -0.049 4.318 4.350 0.028 0.000 0.266 140 T C 1.509 176.256 174.700 0.079 0.000 1.093 140 T CA 1.499 63.663 62.100 0.107 0.000 1.129 140 T CB -0.529 68.388 68.868 0.082 0.000 0.899 140 T HN 0.328 nan 8.240 nan 0.000 0.491 141 T N -3.876 110.732 114.554 0.089 0.000 2.986 141 T HA 0.527 4.894 4.350 0.028 0.000 0.264 141 T C 1.847 176.616 174.700 0.115 0.000 0.964 141 T CA 0.685 62.858 62.100 0.121 0.000 0.895 141 T CB 0.064 69.028 68.868 0.160 0.000 1.163 141 T HN 0.897 nan 8.240 nan 0.000 0.517 142 G N 0.603 109.422 108.800 0.032 0.000 2.176 142 G HA2 -0.211 3.766 3.960 0.028 0.000 0.253 142 G HA3 -0.211 3.766 3.960 0.028 0.000 0.253 142 G C -0.188 174.496 174.900 -0.361 0.000 0.979 142 G CA 0.403 45.420 45.100 -0.138 0.000 0.641 142 G HN 0.645 nan 8.290 nan 0.000 0.530 143 Y N -0.648 119.674 120.300 0.037 0.000 2.638 143 Y HA 0.671 5.238 4.550 0.029 0.000 0.339 143 Y C 0.632 176.549 175.900 0.028 0.000 1.084 143 Y CA -0.690 57.425 58.100 0.024 0.000 1.068 143 Y CB 1.811 40.284 38.460 0.022 0.000 1.294 143 Y HN 0.805 nan 8.280 nan 0.000 0.480 144 C N 0.197 119.644 119.300 0.245 0.000 2.783 144 C HA 0.761 5.238 4.460 0.028 0.000 0.312 144 C C -1.316 173.842 174.990 0.280 0.000 1.182 144 C CA -0.408 58.737 59.018 0.210 0.000 1.432 144 C CB 1.583 29.406 27.740 0.138 0.000 1.933 144 C HN 0.981 nan 8.230 nan 0.000 0.473 145 H N 3.020 122.160 119.070 0.117 0.000 2.643 145 H HA 0.495 5.068 4.556 0.028 0.000 0.229 145 H C -2.760 172.533 175.328 -0.058 0.000 1.410 145 H CA -0.939 55.153 56.048 0.073 0.000 1.458 145 H CB 1.015 30.801 29.762 0.042 0.000 1.792 145 H HN 0.802 nan 8.280 nan 0.000 0.563 146 P HA 0.298 nan 4.420 nan 0.000 0.282 146 P C -0.253 176.962 177.300 -0.142 0.000 1.249 146 P CA -0.475 62.512 63.100 -0.188 0.000 0.806 146 P CB 1.556 33.025 31.700 -0.385 0.000 0.984 147 N N 1.551 120.181 118.700 -0.117 0.000 2.697 147 N HA 0.148 4.905 4.740 0.028 0.000 0.253 147 N C -1.063 174.396 175.510 -0.084 0.000 1.604 147 N CA -0.449 52.542 53.050 -0.098 0.000 0.772 147 N CB 0.121 38.520 38.487 -0.146 0.000 1.267 147 N HN 0.477 nan 8.380 nan 0.000 0.510 148 N N -1.305 117.345 118.700 -0.082 0.000 3.243 148 N HA 0.217 4.974 4.740 0.028 0.000 0.280 148 N C -0.558 174.852 175.510 -0.167 0.000 1.545 148 N CA -0.466 52.518 53.050 -0.109 0.000 0.854 148 N CB 0.559 39.006 38.487 -0.067 0.000 1.612 148 N HN -0.226 nan 8.380 nan 0.000 0.577 149 D N -0.533 119.692 120.400 -0.291 0.000 2.312 149 D HA 0.101 4.758 4.640 0.028 0.000 0.211 149 D C 1.032 177.085 176.300 -0.411 0.000 0.964 149 D CA 0.966 54.746 54.000 -0.367 0.000 0.877 149 D CB -0.159 40.383 40.800 -0.432 0.000 0.924 149 D HN 0.354 nan 8.370 nan 0.000 0.515 150 F N -0.925 118.881 119.950 -0.240 0.000 2.188 150 F HA 0.126 4.670 4.527 0.029 0.000 0.289 150 F C 0.368 175.585 175.800 -0.972 0.000 1.082 150 F CA 0.435 58.149 58.000 -0.478 0.000 1.282 150 F CB -0.154 38.683 39.000 -0.272 0.000 1.060 150 F HN -0.188 nan 8.300 nan 0.000 0.493 151 Y N -1.431 118.872 120.300 0.004 0.000 2.470 151 Y HA 0.505 5.072 4.550 0.029 0.000 0.341 151 Y C -0.379 175.375 175.900 -0.243 0.000 1.021 151 Y CA -1.335 56.671 58.100 -0.158 0.000 1.025 151 Y CB 2.160 40.396 38.460 -0.374 0.000 1.266 151 Y HN -0.336 nan 8.280 nan 0.000 0.448 152 S N 4.480 120.139 115.700 -0.068 0.000 2.776 152 S HA 0.788 5.275 4.470 0.028 0.000 0.284 152 S C -1.812 172.841 174.600 0.090 0.000 1.160 152 S CA -0.496 57.669 58.200 -0.058 0.000 1.051 152 S CB -0.054 63.136 63.200 -0.017 0.000 1.037 152 S HN 0.518 nan 8.310 nan 0.000 0.485 153 F N 2.146 122.201 119.950 0.175 0.000 2.665 153 F HA 0.750 5.294 4.527 0.028 0.000 0.308 153 F C -3.219 172.656 175.800 0.124 0.000 1.112 153 F CA -2.783 55.300 58.000 0.138 0.000 0.972 153 F CB -0.323 38.756 39.000 0.132 0.000 1.295 153 F HN 0.233 nan 8.300 nan 0.000 0.440 154 P HA 0.008 nan 4.420 nan 0.000 0.264 154 P C -0.511 176.765 177.300 -0.040 0.000 1.179 154 P CA -0.056 63.117 63.100 0.121 0.000 0.763 154 P CB 0.523 32.258 31.700 0.060 0.000 0.806 155 K N 3.588 123.666 120.400 -0.536 0.000 2.550 155 K HA 0.090 4.427 4.320 0.028 0.000 0.280 155 K C -0.098 176.427 176.600 -0.125 0.000 0.987 155 K CA 0.292 56.254 56.287 -0.542 0.000 1.048 155 K CB -0.393 31.664 32.500 -0.739 0.000 0.879 155 K HN 0.457 nan 8.250 nan 0.000 0.491 156 I N -0.567 120.026 120.570 0.040 0.000 2.969 156 I HA 0.322 4.509 4.170 0.028 0.000 0.307 156 I C -0.703 175.586 176.117 0.286 0.000 1.149 156 I CA -0.990 60.366 61.300 0.094 0.000 1.008 156 I CB 2.190 40.157 38.000 -0.055 0.000 1.232 156 I HN 0.435 nan 8.210 nan 0.000 0.435 157 S N 2.716 118.524 115.700 0.180 0.000 2.452 157 S HA 0.584 5.071 4.470 0.028 0.000 0.284 157 S C -0.515 173.997 174.600 -0.146 0.000 1.171 157 S CA -0.456 57.692 58.200 -0.088 0.000 1.064 157 S CB 0.652 63.819 63.200 -0.055 0.000 0.967 157 S HN 0.451 nan 8.310 nan 0.000 0.484 158 V N 7.222 127.018 119.914 -0.196 0.000 2.318 158 V HA 0.394 4.531 4.120 0.028 0.000 0.271 158 V C -0.204 175.816 176.094 -0.124 0.000 1.030 158 V CA -0.990 61.235 62.300 -0.124 0.000 0.844 158 V CB 0.764 32.541 31.823 -0.077 0.000 1.015 158 V HN 0.781 nan 8.190 nan 0.000 0.460 159 N N 6.232 124.865 118.700 -0.112 0.000 2.473 159 N HA 0.545 5.302 4.740 0.028 0.000 0.291 159 N C -2.502 172.974 175.510 -0.057 0.000 1.083 159 N CA -1.345 51.647 53.050 -0.097 0.000 0.951 159 N CB 1.815 40.233 38.487 -0.115 0.000 1.164 159 N HN 0.357 nan 8.380 nan 0.000 0.480 160 P HA 0.159 nan 4.420 nan 0.000 0.276 160 P C -0.433 176.929 177.300 0.104 0.000 1.244 160 P CA -0.179 62.925 63.100 0.005 0.000 0.801 160 P CB 0.418 32.154 31.700 0.059 0.000 1.006 161 H N -0.148 118.888 119.070 -0.057 0.000 2.615 161 H HA 0.458 5.032 4.556 0.030 0.000 0.363 161 H C -0.058 175.260 175.328 -0.016 0.000 1.148 161 H CA -1.475 54.541 56.048 -0.054 0.000 1.401 161 H CB -0.673 29.040 29.762 -0.081 0.000 1.461 161 H HN 0.527 nan 8.280 nan 0.000 0.588 162 A N 2.578 125.370 122.820 -0.047 0.000 2.584 162 A HA 0.014 4.351 4.320 0.028 0.000 0.239 162 A C 0.833 178.324 177.584 -0.155 0.000 1.043 162 A CA 0.150 52.123 52.037 -0.106 0.000 0.756 162 A CB -0.794 18.119 19.000 -0.145 0.000 0.963 162 A HN 0.841 nan 8.150 nan 0.000 0.511 163 F N 2.517 122.372 119.950 -0.159 0.000 2.234 163 F HA 0.025 4.567 4.527 0.025 0.000 0.296 163 F C 1.224 176.953 175.800 -0.118 0.000 1.089 163 F CA 1.622 59.547 58.000 -0.125 0.000 1.343 163 F CB 0.073 39.037 39.000 -0.060 0.000 1.040 163 F HN 0.442 nan 8.300 nan 0.000 0.498 164 T N 1.720 116.292 114.554 0.030 0.000 2.743 164 T HA 0.141 4.508 4.350 0.028 0.000 0.293 164 T C -0.531 174.102 174.700 -0.112 0.000 0.945 164 T CA -0.547 61.526 62.100 -0.045 0.000 1.030 164 T CB 1.210 70.122 68.868 0.074 0.000 0.912 164 T HN 0.117 nan 8.240 nan 0.000 0.483 165 E N 2.189 122.311 120.200 -0.131 0.000 2.606 165 E HA 0.285 4.652 4.350 0.028 0.000 0.248 165 E C 1.326 177.898 176.600 -0.047 0.000 1.005 165 E CA 1.269 57.609 56.400 -0.099 0.000 0.946 165 E CB -0.674 28.975 29.700 -0.085 0.000 0.928 165 E HN 0.903 nan 8.360 nan 0.000 0.494 166 G N 2.626 111.408 108.800 -0.030 0.000 2.176 166 G HA2 -0.069 3.908 3.960 0.028 0.000 0.232 166 G HA3 -0.069 3.908 3.960 0.028 0.000 0.232 166 G C 0.725 175.629 174.900 0.007 0.000 0.986 166 G CA 0.046 45.162 45.100 0.026 0.000 0.643 166 G HN 1.678 nan 8.290 nan 0.000 0.522 167 G N -0.594 108.123 108.800 -0.138 0.000 2.746 167 G HA2 0.293 4.270 3.960 0.028 0.000 0.685 167 G HA3 0.293 4.270 3.960 0.028 0.000 0.685 167 G C -1.785 172.923 174.900 -0.320 0.000 1.350 167 G CA 0.085 44.899 45.100 -0.476 0.000 0.837 167 G HN 1.006 nan 8.290 nan 0.000 0.564 168 P HA 0.423 nan 4.420 nan 0.000 0.266 168 P C 0.566 177.890 177.300 0.040 0.000 1.195 168 P CA 0.801 63.858 63.100 -0.072 0.000 0.768 168 P CB 0.443 32.191 31.700 0.081 0.000 0.838 169 A N 3.862 126.745 122.820 0.106 0.000 2.561 169 A HA 0.008 4.345 4.320 0.028 0.000 0.234 169 A C 0.406 178.167 177.584 0.294 0.000 1.055 169 A CA 0.418 52.567 52.037 0.187 0.000 0.756 169 A CB -0.508 18.594 19.000 0.170 0.000 0.986 169 A HN 0.584 nan 8.150 nan 0.000 0.505 170 Q N -0.293 119.736 119.800 0.381 0.000 2.297 170 Q HA 0.751 5.109 4.340 0.028 0.000 0.268 170 Q C -1.056 175.153 176.000 0.348 0.000 1.045 170 Q CA -0.417 55.666 55.803 0.466 0.000 0.861 170 Q CB 2.227 31.420 28.738 0.757 0.000 1.344 170 Q HN 0.807 nan 8.270 nan 0.000 0.452 171 F N -2.492 117.510 119.950 0.088 0.000 2.650 171 F HA 0.662 5.208 4.527 0.032 0.000 0.310 171 F C -1.702 173.791 175.800 -0.510 0.000 1.112 171 F CA -1.238 56.679 58.000 -0.139 0.000 0.986 171 F CB 0.724 39.665 39.000 -0.099 0.000 1.285 171 F HN 0.197 nan 8.300 nan 0.000 0.440 172 V N 2.321 122.064 119.914 -0.284 0.000 2.398 172 V HA 0.322 4.459 4.120 0.028 0.000 0.286 172 V C -0.087 175.835 176.094 -0.286 0.000 1.026 172 V CA -0.852 61.146 62.300 -0.504 0.000 0.868 172 V CB 1.335 33.017 31.823 -0.235 0.000 0.982 172 V HN 0.928 nan 8.190 nan 0.000 0.443 173 N N 2.661 121.177 118.700 -0.307 0.000 2.468 173 N HA 0.265 5.022 4.740 0.028 0.000 0.265 173 N C 0.335 175.684 175.510 -0.268 0.000 1.199 173 N CA -0.191 52.732 53.050 -0.211 0.000 0.928 173 N CB 0.640 39.031 38.487 -0.161 0.000 1.059 173 N HN 0.945 nan 8.380 nan 0.000 0.467 174 A N 3.193 125.816 122.820 -0.327 0.000 2.805 174 A HA 0.105 4.442 4.320 0.028 0.000 0.301 174 A C 1.170 178.558 177.584 -0.327 0.000 1.557 174 A CA -0.402 51.369 52.037 -0.443 0.000 1.254 174 A CB -0.453 18.180 19.000 -0.610 0.000 1.114 174 A HN 0.833 nan 8.150 nan 0.000 0.553 175 T N -1.535 112.841 114.554 -0.296 0.000 3.014 175 T HA 0.341 4.708 4.350 0.028 0.000 0.250 175 T C 0.655 175.288 174.700 -0.110 0.000 1.060 175 T CA 0.598 62.606 62.100 -0.152 0.000 1.040 175 T CB -0.343 68.436 68.868 -0.148 0.000 0.971 175 T HN 1.376 nan 8.240 nan 0.000 0.497 176 S N -0.287 115.247 115.700 -0.276 0.000 2.615 176 S HA 0.396 4.883 4.470 0.028 0.000 0.268 176 S C 0.100 174.547 174.600 -0.255 0.000 1.146 176 S CA -1.054 57.060 58.200 -0.143 0.000 0.818 176 S CB 1.545 64.666 63.200 -0.132 0.000 1.111 176 S HN 0.101 nan 8.310 nan 0.000 0.465 177 K N 0.896 121.276 120.400 -0.033 0.000 2.025 177 K HA -0.053 4.285 4.320 0.028 0.000 0.207 177 K C 1.845 178.372 176.600 -0.122 0.000 1.049 177 K CA 1.429 57.709 56.287 -0.011 0.000 0.933 177 K CB -0.376 32.178 32.500 0.089 0.000 0.714 177 K HN 0.715 nan 8.250 nan 0.000 0.438 178 E N 1.093 121.158 120.200 -0.225 0.000 2.049 178 E HA -0.213 4.154 4.350 0.028 0.000 0.198 178 E C 2.028 178.384 176.600 -0.406 0.000 1.007 178 E CA 1.676 57.813 56.400 -0.439 0.000 0.809 178 E CB 0.039 29.323 29.700 -0.694 0.000 0.749 178 E HN 0.085 nan 8.360 nan 0.000 0.450 179 V N 0.278 120.010 119.914 -0.303 0.000 2.407 179 V HA -0.219 3.919 4.120 0.028 0.000 0.248 179 V C 2.326 178.497 176.094 0.128 0.000 1.055 179 V CA 1.229 63.516 62.300 -0.023 0.000 1.049 179 V CB -0.252 31.442 31.823 -0.214 0.000 0.662 179 V HN 0.183 nan 8.190 nan 0.000 0.455 180 V N -0.224 119.654 119.914 -0.061 0.000 2.307 180 V HA -0.234 3.903 4.120 0.028 0.000 0.245 180 V C 2.437 178.591 176.094 0.100 0.000 1.045 180 V CA 2.000 64.292 62.300 -0.013 0.000 1.024 180 V CB -0.497 31.222 31.823 -0.174 0.000 0.651 180 V HN 0.584 nan 8.190 nan 0.000 0.449 181 E N -1.371 118.864 120.200 0.059 0.000 2.150 181 E HA -0.261 4.106 4.350 0.028 0.000 0.193 181 E C 1.894 178.536 176.600 0.070 0.000 0.985 181 E CA 1.414 57.834 56.400 0.033 0.000 0.814 181 E CB -0.179 29.536 29.700 0.025 0.000 0.752 181 E HN 0.770 nan 8.360 nan 0.000 0.466 182 W N 1.511 122.822 121.300 0.018 0.000 2.333 182 W HA -0.240 4.437 4.660 0.029 0.000 0.316 182 W C 2.332 178.894 176.519 0.071 0.000 1.215 182 W CA 2.313 59.748 57.345 0.151 0.000 1.278 182 W CB -0.408 29.371 29.460 0.531 0.000 1.154 182 W HN 0.006 nan 8.180 nan 0.000 0.486 183 A N 0.651 123.659 122.820 0.314 0.000 1.933 183 A HA -0.063 4.274 4.320 0.028 0.000 0.218 183 A C 2.071 179.635 177.584 -0.033 0.000 1.175 183 A CA 2.491 54.613 52.037 0.142 0.000 0.628 183 A CB -1.526 17.685 19.000 0.352 0.000 0.814 183 A HN 0.473 nan 8.150 nan 0.000 0.444 184 A N 0.021 122.698 122.820 -0.238 0.000 1.902 184 A HA -0.174 4.163 4.320 0.028 0.000 0.217 184 A C 2.086 179.382 177.584 -0.480 0.000 1.181 184 A CA 1.939 53.521 52.037 -0.758 0.000 0.623 184 A CB -0.428 18.163 19.000 -0.682 0.000 0.818 184 A HN 0.538 nan 8.150 nan 0.000 0.443 185 K N -0.222 119.898 120.400 -0.466 0.000 2.097 185 K HA 0.019 4.356 4.320 0.028 0.000 0.206 185 K C 1.602 177.995 176.600 -0.345 0.000 1.049 185 K CA 1.320 57.251 56.287 -0.593 0.000 0.933 185 K CB -0.305 31.782 32.500 -0.688 0.000 0.717 185 K HN 0.476 nan 8.250 nan 0.000 0.442 186 L N -0.473 120.546 121.223 -0.339 0.000 2.418 186 L HA 0.099 4.456 4.340 0.028 0.000 0.218 186 L C 1.061 177.868 176.870 -0.105 0.000 1.125 186 L CA 0.440 55.127 54.840 -0.256 0.000 0.835 186 L CB -0.398 41.427 42.059 -0.391 0.000 0.953 186 L HN 0.465 nan 8.230 nan 0.000 0.454 187 G N 1.176 109.929 108.800 -0.079 0.000 2.198 187 G HA2 -0.273 3.704 3.960 0.028 0.000 0.257 187 G HA3 -0.273 3.704 3.960 0.028 0.000 0.257 187 G C 0.018 175.028 174.900 0.184 0.000 1.042 187 G CA -0.038 45.100 45.100 0.063 0.000 0.791 187 G HN 0.229 nan 8.290 nan 0.000 0.502 188 L N 0.651 121.997 121.223 0.206 0.000 2.379 188 L HA 0.545 4.902 4.340 0.028 0.000 0.269 188 L C -1.644 175.398 176.870 0.288 0.000 1.084 188 L CA -2.448 52.524 54.840 0.221 0.000 0.802 188 L CB 1.279 43.447 42.059 0.180 0.000 1.175 188 L HN -0.074 nan 8.230 nan 0.000 0.448 189 P HA 0.302 nan 4.420 nan 0.000 0.278 189 P C -0.886 176.478 177.300 0.107 0.000 1.238 189 P CA -0.288 62.876 63.100 0.106 0.000 0.794 189 P CB 0.919 32.654 31.700 0.058 0.000 0.955 190 L N 1.415 122.657 121.223 0.032 0.000 2.397 190 L HA 0.653 5.010 4.340 0.028 0.000 0.266 190 L C 0.316 176.982 176.870 -0.339 0.000 1.040 190 L CA -1.138 53.509 54.840 -0.320 0.000 0.800 190 L CB 1.036 42.555 42.059 -0.900 0.000 1.324 190 L HN 0.065 nan 8.230 nan 0.000 0.469 191 V N 1.049 120.726 119.914 -0.395 0.000 2.380 191 V HA 0.409 4.546 4.120 0.028 0.000 0.286 191 V C -0.877 175.006 176.094 -0.353 0.000 1.015 191 V CA -0.330 61.812 62.300 -0.263 0.000 0.834 191 V CB 0.801 32.617 31.823 -0.011 0.000 1.009 191 V HN 0.388 nan 8.190 nan 0.000 0.428 192 F N 5.891 125.782 119.950 -0.098 0.000 2.456 192 F HA 0.531 5.073 4.527 0.025 0.000 0.358 192 F C 1.135 176.901 175.800 -0.058 0.000 1.095 192 F CA -0.263 57.699 58.000 -0.063 0.000 1.216 192 F CB 0.640 39.607 39.000 -0.054 0.000 1.125 192 F HN 0.325 nan 8.300 nan 0.000 0.549 193 R N 4.290 124.852 120.500 0.103 0.000 2.340 193 R HA 0.042 4.399 4.340 0.028 0.000 0.300 193 R C 1.098 177.366 176.300 -0.054 0.000 1.069 193 R CA -0.482 55.587 56.100 -0.051 0.000 0.984 193 R CB 0.644 30.863 30.300 -0.134 0.000 1.003 193 R HN 0.938 nan 8.270 nan 0.000 0.459 194 W N 4.176 125.460 121.300 -0.026 0.000 2.468 194 W HA -0.125 4.551 4.660 0.027 0.000 0.262 194 W C 0.154 176.679 176.519 0.010 0.000 1.241 194 W CA 1.025 58.356 57.345 -0.023 0.000 1.232 194 W CB -0.180 29.254 29.460 -0.042 0.000 1.124 194 W HN 0.599 nan 8.180 nan 0.000 0.597 195 D N -0.054 119.876 120.400 -0.783 0.000 2.348 195 D HA -0.053 4.604 4.640 0.028 0.000 0.211 195 D C -0.094 176.084 176.300 -0.204 0.000 0.998 195 D CA 0.281 53.882 54.000 -0.665 0.000 0.873 195 D CB -0.514 39.717 40.800 -0.949 0.000 0.925 195 D HN -0.061 nan 8.370 nan 0.000 0.524 196 D N 0.736 121.062 120.400 -0.124 0.000 2.294 196 D HA 0.150 4.807 4.640 0.028 0.000 0.250 196 D C 0.351 176.605 176.300 -0.076 0.000 1.058 196 D CA -0.321 53.641 54.000 -0.064 0.000 0.950 196 D CB 1.880 42.692 40.800 0.020 0.000 1.158 196 D HN 0.096 nan 8.370 nan 0.000 0.453 197 S N 1.002 116.640 115.700 -0.103 0.000 2.600 197 S HA 0.076 4.563 4.470 0.028 0.000 0.265 197 S C 1.115 175.662 174.600 -0.088 0.000 1.325 197 S CA -0.364 57.778 58.200 -0.098 0.000 1.002 197 S CB 0.702 63.834 63.200 -0.114 0.000 0.921 197 S HN 0.325 nan 8.310 nan 0.000 0.554 198 N N 1.232 119.881 118.700 -0.084 0.000 2.244 198 N HA -0.066 4.692 4.740 0.028 0.000 0.183 198 N C 1.975 177.416 175.510 -0.115 0.000 1.016 198 N CA 1.349 54.342 53.050 -0.095 0.000 0.866 198 N CB -1.000 37.436 38.487 -0.085 0.000 0.980 198 N HN 0.786 nan 8.380 nan 0.000 0.430 199 A N 1.089 123.843 122.820 -0.110 0.000 1.877 199 A HA -0.214 4.123 4.320 0.028 0.000 0.216 199 A C 2.261 179.748 177.584 -0.162 0.000 1.186 199 A CA 1.620 53.587 52.037 -0.117 0.000 0.620 199 A CB -0.679 18.259 19.000 -0.103 0.000 0.822 199 A HN 0.219 nan 8.150 nan 0.000 0.443 200 Q N 0.021 119.704 119.800 -0.195 0.000 2.050 200 Q HA -0.144 4.213 4.340 0.028 0.000 0.202 200 Q C 2.181 177.949 176.000 -0.387 0.000 0.980 200 Q CA 2.063 57.661 55.803 -0.342 0.000 0.840 200 Q CB -0.358 28.218 28.738 -0.270 0.000 0.898 200 Q HN 0.660 nan 8.270 nan 0.000 0.424 201 R N -0.048 120.351 120.500 -0.168 0.000 2.091 201 R HA -0.147 4.210 4.340 0.028 0.000 0.238 201 R C 2.398 178.616 176.300 -0.136 0.000 1.136 201 R CA 1.632 57.702 56.100 -0.050 0.000 0.959 201 R CB -0.311 29.926 30.300 -0.106 0.000 0.856 201 R HN 0.225 nan 8.270 nan 0.000 0.437 202 K N 1.069 121.370 120.400 -0.165 0.000 2.062 202 K HA -0.197 4.140 4.320 0.028 0.000 0.205 202 K C 2.049 178.620 176.600 -0.048 0.000 1.051 202 K CA 1.477 57.683 56.287 -0.135 0.000 0.941 202 K CB 0.048 32.475 32.500 -0.121 0.000 0.719 202 K HN 0.136 nan 8.250 nan 0.000 0.440 203 E N -0.369 119.782 120.200 -0.081 0.000 2.058 203 E HA -0.242 4.125 4.350 0.028 0.000 0.194 203 E C 1.767 178.433 176.600 0.110 0.000 0.997 203 E CA 1.413 57.789 56.400 -0.039 0.000 0.801 203 E CB -0.174 29.424 29.700 -0.169 0.000 0.746 203 E HN 0.294 nan 8.360 nan 0.000 0.450 204 Y N 0.187 120.546 120.300 0.098 0.000 2.207 204 Y HA -0.154 4.412 4.550 0.028 0.000 0.287 204 Y C 2.365 178.410 175.900 0.242 0.000 1.156 204 Y CA 1.029 59.235 58.100 0.176 0.000 1.182 204 Y CB -1.039 37.578 38.460 0.263 0.000 0.979 204 Y HN 0.228 nan 8.280 nan 0.000 0.521 205 A N -0.479 122.565 122.820 0.375 0.000 1.968 205 A HA 0.012 4.349 4.320 0.028 0.000 0.217 205 A C 2.634 180.385 177.584 0.279 0.000 1.169 205 A CA 1.388 53.603 52.037 0.296 0.000 0.638 205 A CB -1.251 17.773 19.000 0.040 0.000 0.812 205 A HN 0.428 nan 8.150 nan 0.000 0.446 206 G N -0.249 108.666 108.800 0.191 0.000 2.422 206 G HA2 -0.073 3.904 3.960 0.028 0.000 0.218 206 G HA3 -0.073 3.904 3.960 0.028 0.000 0.218 206 G C 1.451 176.499 174.900 0.246 0.000 1.140 206 G CA 1.110 46.313 45.100 0.171 0.000 0.775 206 G HN 0.399 nan 8.290 nan 0.000 0.545 207 L N -0.454 120.922 121.223 0.255 0.000 1.961 207 L HA 0.003 4.360 4.340 0.028 0.000 0.210 207 L C 2.489 179.512 176.870 0.255 0.000 1.072 207 L CA 1.897 56.879 54.840 0.237 0.000 0.749 207 L CB -0.927 41.285 42.059 0.256 0.000 0.889 207 L HN 0.314 nan 8.230 nan 0.000 0.432 208 Y N -0.365 120.045 120.300 0.183 0.000 2.069 208 Y HA -0.406 4.162 4.550 0.029 0.000 0.278 208 Y C 2.916 178.941 175.900 0.207 0.000 1.175 208 Y CA 2.481 60.685 58.100 0.174 0.000 1.134 208 Y CB -0.626 37.952 38.460 0.195 0.000 0.965 208 Y HN 0.488 nan 8.280 nan 0.000 0.498 209 H N 0.248 119.565 119.070 0.411 0.000 2.319 209 H HA -0.211 4.361 4.556 0.027 0.000 0.297 209 H C 2.170 177.583 175.328 0.142 0.000 1.097 209 H CA 2.141 58.367 56.048 0.295 0.000 1.285 209 H CB -0.305 29.610 29.762 0.255 0.000 1.368 209 H HN 0.627 nan 8.280 nan 0.000 0.495 210 E N -0.078 120.234 120.200 0.186 0.000 2.017 210 E HA -0.125 4.242 4.350 0.028 0.000 0.193 210 E C 2.528 179.136 176.600 0.014 0.000 0.997 210 E CA 1.504 57.959 56.400 0.092 0.000 0.804 210 E CB 0.156 29.942 29.700 0.144 0.000 0.757 210 E HN 0.290 nan 8.360 nan 0.000 0.448 211 V N 1.457 121.390 119.914 0.031 0.000 2.233 211 V HA -0.315 3.823 4.120 0.028 0.000 0.247 211 V C 2.521 178.660 176.094 0.075 0.000 1.050 211 V CA 2.031 64.364 62.300 0.056 0.000 1.010 211 V CB -1.025 30.792 31.823 -0.009 0.000 0.637 211 V HN 0.457 nan 8.190 nan 0.000 0.444 212 A N -0.553 122.177 122.820 -0.150 0.000 1.948 212 A HA -0.313 4.024 4.320 0.028 0.000 0.220 212 A C 2.177 179.721 177.584 -0.066 0.000 1.177 212 A CA 2.200 54.132 52.037 -0.176 0.000 0.636 212 A CB -0.509 18.278 19.000 -0.354 0.000 0.815 212 A HN 0.704 nan 8.150 nan 0.000 0.449 213 Q N -0.892 118.834 119.800 -0.123 0.000 2.123 213 Q HA 0.002 4.359 4.340 0.028 0.000 0.199 213 Q C 2.293 178.240 176.000 -0.088 0.000 0.966 213 Q CA 1.066 56.795 55.803 -0.125 0.000 0.845 213 Q CB -0.377 28.241 28.738 -0.199 0.000 0.907 213 Q HN 0.669 nan 8.270 nan 0.000 0.439 214 A N 0.907 123.675 122.820 -0.087 0.000 2.125 214 A HA -0.158 4.179 4.320 0.028 0.000 0.219 214 A C 0.672 177.994 177.584 -0.437 0.000 1.156 214 A CA 1.201 53.120 52.037 -0.197 0.000 0.671 214 A CB -0.393 18.512 19.000 -0.157 0.000 0.794 214 A HN 0.356 nan 8.150 nan 0.000 0.459 215 H N -1.884 117.141 119.070 -0.075 0.000 2.486 215 H HA 0.407 4.979 4.556 0.028 0.000 0.284 215 H C 1.361 176.656 175.328 -0.055 0.000 1.103 215 H CA 0.125 56.134 56.048 -0.065 0.000 1.089 215 H CB 0.159 29.872 29.762 -0.081 0.000 1.603 215 H HN 0.458 nan 8.280 nan 0.000 0.557 216 G N 0.653 109.449 108.800 -0.007 0.000 2.168 216 G HA2 -0.308 3.669 3.960 0.028 0.000 0.257 216 G HA3 -0.308 3.669 3.960 0.028 0.000 0.257 216 G C 0.128 175.035 174.900 0.011 0.000 0.997 216 G CA 0.467 45.564 45.100 -0.004 0.000 0.708 216 G HN 0.294 nan 8.290 nan 0.000 0.520 217 V N 1.055 120.978 119.914 0.014 0.000 2.530 217 V HA 0.264 4.401 4.120 0.028 0.000 0.282 217 V C 0.670 176.776 176.094 0.019 0.000 1.048 217 V CA -0.257 62.052 62.300 0.017 0.000 0.997 217 V CB 1.682 33.510 31.823 0.008 0.000 0.987 217 V HN 0.334 nan 8.190 nan 0.000 0.477 218 D N 4.616 125.035 120.400 0.032 0.000 2.498 218 D HA 0.085 4.742 4.640 0.028 0.000 0.229 218 D C 1.060 177.394 176.300 0.057 0.000 1.188 218 D CA 0.118 54.140 54.000 0.036 0.000 1.028 218 D CB 1.039 41.857 40.800 0.030 0.000 1.087 218 D HN 0.305 nan 8.370 nan 0.000 0.510 219 V N 2.856 122.815 119.914 0.075 0.000 2.392 219 V HA -0.286 3.851 4.120 0.028 0.000 0.249 219 V C 2.559 178.702 176.094 0.082 0.000 1.059 219 V CA 2.133 64.509 62.300 0.127 0.000 1.051 219 V CB -0.651 31.269 31.823 0.162 0.000 0.658 219 V HN 0.646 nan 8.190 nan 0.000 0.455 220 S N -0.422 115.320 115.700 0.070 0.000 2.493 220 S HA -0.250 4.237 4.470 0.028 0.000 0.243 220 S C 1.610 176.222 174.600 0.019 0.000 0.991 220 S CA 1.554 59.782 58.200 0.048 0.000 0.957 220 S CB -0.368 62.860 63.200 0.047 0.000 0.756 220 S HN 0.752 nan 8.310 nan 0.000 0.521 221 Q N 0.229 120.039 119.800 0.017 0.000 2.198 221 Q HA 0.358 4.715 4.340 0.028 0.000 0.209 221 Q C -0.934 175.054 176.000 -0.020 0.000 0.848 221 Q CA -0.213 55.592 55.803 0.004 0.000 0.974 221 Q CB 1.207 29.955 28.738 0.017 0.000 1.115 221 Q HN 0.385 nan 8.270 nan 0.000 0.494 222 V N 1.764 121.644 119.914 -0.057 0.000 2.370 222 V HA 0.287 4.424 4.120 0.028 0.000 0.279 222 V C -0.011 175.914 176.094 -0.281 0.000 1.029 222 V CA -0.446 61.760 62.300 -0.155 0.000 0.870 222 V CB 1.311 33.030 31.823 -0.172 0.000 0.984 222 V HN 0.192 nan 8.190 nan 0.000 0.451 223 R N 4.515 124.883 120.500 -0.220 0.000 2.369 223 R HA 0.392 4.749 4.340 0.028 0.000 0.310 223 R C -0.428 175.764 176.300 -0.180 0.000 1.141 223 R CA -0.661 55.328 56.100 -0.186 0.000 1.116 223 R CB 0.337 30.570 30.300 -0.111 0.000 1.135 223 R HN 0.698 nan 8.270 nan 0.000 0.529 224 H N 1.889 120.911 119.070 -0.080 0.000 2.679 224 H HA 0.215 4.790 4.556 0.032 0.000 0.369 224 H C 0.235 175.509 175.328 -0.089 0.000 1.178 224 H CA 0.161 56.158 56.048 -0.085 0.000 1.419 224 H CB 0.967 30.810 29.762 0.134 0.000 1.458 224 H HN 0.230 nan 8.280 nan 0.000 0.605 225 K N 1.074 121.473 120.400 -0.002 0.000 2.281 225 K HA 0.499 4.836 4.320 0.028 0.000 0.242 225 K C -0.876 175.764 176.600 0.067 0.000 0.971 225 K CA -1.007 55.225 56.287 -0.092 0.000 0.834 225 K CB 2.347 34.647 32.500 -0.333 0.000 1.181 225 K HN 0.179 nan 8.250 nan 0.000 0.435 226 L N 0.609 121.847 121.223 0.025 0.000 2.408 226 L HA 0.441 4.798 4.340 0.028 0.000 0.268 226 L C -0.956 175.921 176.870 0.012 0.000 0.986 226 L CA -0.041 54.846 54.840 0.078 0.000 0.820 226 L CB 2.191 44.283 42.059 0.056 0.000 1.303 226 L HN 0.787 nan 8.230 nan 0.000 0.411 227 T N 2.939 117.506 114.554 0.021 0.000 2.823 227 T HA 0.810 5.178 4.350 0.028 0.000 0.279 227 T C -0.531 174.276 174.700 0.179 0.000 0.998 227 T CA -0.658 61.435 62.100 -0.010 0.000 0.994 227 T CB 1.117 69.720 68.868 -0.442 0.000 0.960 227 T HN 0.583 nan 8.240 nan 0.000 0.448 228 L N 2.188 123.560 121.223 0.249 0.000 2.466 228 L HA 0.488 4.845 4.340 0.028 0.000 0.258 228 L C -0.724 176.114 176.870 -0.053 0.000 0.973 228 L CA -1.253 53.665 54.840 0.131 0.000 0.826 228 L CB 2.397 44.466 42.059 0.018 0.000 1.372 228 L HN 0.569 nan 8.230 nan 0.000 0.409 229 L N 2.594 123.697 121.223 -0.200 0.000 2.349 229 L HA 0.471 4.828 4.340 0.028 0.000 0.275 229 L C -0.575 176.052 176.870 -0.406 0.000 1.115 229 L CA -0.594 53.973 54.840 -0.455 0.000 0.820 229 L CB 1.530 43.297 42.059 -0.487 0.000 1.135 229 L HN 0.236 nan 8.230 nan 0.000 0.445 230 V N 3.363 122.947 119.914 -0.550 0.000 2.448 230 V HA 0.432 4.569 4.120 0.028 0.000 0.295 230 V C -0.338 175.571 176.094 -0.308 0.000 1.025 230 V CA -0.553 61.484 62.300 -0.437 0.000 0.859 230 V CB 1.778 33.241 31.823 -0.601 0.000 0.988 230 V HN 0.753 nan 8.190 nan 0.000 0.431 231 N N 4.229 122.817 118.700 -0.186 0.000 2.629 231 N HA 0.273 5.030 4.740 0.028 0.000 0.277 231 N C -1.140 174.329 175.510 -0.068 0.000 1.188 231 N CA -0.370 52.601 53.050 -0.131 0.000 0.835 231 N CB 1.859 40.243 38.487 -0.171 0.000 1.420 231 N HN 0.714 nan 8.380 nan 0.000 0.542 232 Q N 1.770 121.562 119.800 -0.014 0.000 2.307 232 Q HA 0.464 4.821 4.340 0.028 0.000 0.262 232 Q C -0.849 175.164 176.000 0.021 0.000 0.961 232 Q CA -0.701 55.113 55.803 0.018 0.000 0.882 232 Q CB 2.054 30.835 28.738 0.072 0.000 1.264 232 Q HN 0.401 nan 8.270 nan 0.000 0.446 233 N N 1.136 119.848 118.700 0.019 0.000 2.287 233 N HA 0.108 4.866 4.740 0.028 0.000 0.289 233 N C 0.511 176.036 175.510 0.026 0.000 1.066 233 N CA -0.217 52.842 53.050 0.015 0.000 0.841 233 N CB 2.244 40.730 38.487 -0.000 0.000 1.599 233 N HN 0.398 nan 8.380 nan 0.000 0.476 234 V N -0.522 119.407 119.914 0.025 0.000 2.469 234 V HA -0.088 4.049 4.120 0.028 0.000 0.251 234 V C 0.769 176.875 176.094 0.019 0.000 1.064 234 V CA 1.512 63.827 62.300 0.026 0.000 1.066 234 V CB -0.576 31.256 31.823 0.016 0.000 0.667 234 V HN 0.648 nan 8.190 nan 0.000 0.461 235 D N 1.223 121.630 120.400 0.012 0.000 2.468 235 D HA 0.356 5.013 4.640 0.028 0.000 0.218 235 D C 1.405 177.709 176.300 0.007 0.000 1.155 235 D CA 0.390 54.395 54.000 0.008 0.000 0.924 235 D CB 0.722 41.525 40.800 0.006 0.000 1.029 235 D HN 0.195 nan 8.370 nan 0.000 0.515 236 G N 3.066 111.870 108.800 0.008 0.000 2.442 236 G HA2 -0.305 3.672 3.960 0.028 0.000 0.219 236 G HA3 -0.305 3.672 3.960 0.028 0.000 0.219 236 G C 1.307 176.207 174.900 -0.001 0.000 1.141 236 G CA 0.606 45.708 45.100 0.003 0.000 0.763 236 G HN 0.512 nan 8.290 nan 0.000 0.554 237 E N 0.490 120.691 120.200 0.002 0.000 2.204 237 E HA 0.065 4.432 4.350 0.028 0.000 0.195 237 E C 2.539 179.142 176.600 0.005 0.000 0.990 237 E CA 1.212 57.614 56.400 0.003 0.000 0.821 237 E CB -0.262 29.441 29.700 0.006 0.000 0.750 237 E HN 0.355 nan 8.360 nan 0.000 0.477 238 A N 0.164 122.986 122.820 0.003 0.000 1.975 238 A HA 0.232 4.569 4.320 0.028 0.000 0.215 238 A C 2.320 179.902 177.584 -0.003 0.000 1.170 238 A CA 1.041 53.080 52.037 0.003 0.000 0.656 238 A CB -0.539 18.463 19.000 0.003 0.000 0.821 238 A HN 0.340 nan 8.150 nan 0.000 0.449 239 A N 0.353 123.167 122.820 -0.010 0.000 1.883 239 A HA -0.197 4.140 4.320 0.028 0.000 0.217 239 A C 2.244 179.812 177.584 -0.027 0.000 1.186 239 A CA 1.676 53.698 52.037 -0.025 0.000 0.624 239 A CB -0.479 18.504 19.000 -0.028 0.000 0.822 239 A HN 0.517 nan 8.150 nan 0.000 0.444 240 R N -0.825 119.666 120.500 -0.015 0.000 2.075 240 R HA -0.056 4.301 4.340 0.028 0.000 0.232 240 R C 2.444 178.751 176.300 0.012 0.000 1.126 240 R CA 1.164 57.260 56.100 -0.008 0.000 0.963 240 R CB -0.399 29.899 30.300 -0.004 0.000 0.858 240 R HN 0.522 nan 8.270 nan 0.000 0.435 241 A N 0.702 123.533 122.820 0.017 0.000 1.969 241 A HA -0.189 4.148 4.320 0.028 0.000 0.218 241 A C 1.966 179.576 177.584 0.044 0.000 1.169 241 A CA 1.319 53.377 52.037 0.034 0.000 0.635 241 A CB -0.275 18.744 19.000 0.031 0.000 0.810 241 A HN 0.401 nan 8.150 nan 0.000 0.445 242 E N -0.165 120.050 120.200 0.026 0.000 2.051 242 E HA -0.017 4.350 4.350 0.028 0.000 0.189 242 E C 2.065 178.692 176.600 0.044 0.000 0.979 242 E CA 0.828 57.244 56.400 0.027 0.000 0.803 242 E CB -0.221 29.472 29.700 -0.012 0.000 0.761 242 E HN 0.495 nan 8.360 nan 0.000 0.451 243 A N 1.455 124.279 122.820 0.007 0.000 2.015 243 A HA -0.145 4.192 4.320 0.028 0.000 0.219 243 A C 2.138 179.797 177.584 0.125 0.000 1.163 243 A CA 1.275 53.322 52.037 0.017 0.000 0.646 243 A CB -0.506 18.458 19.000 -0.061 0.000 0.806 243 A HN 0.241 nan 8.150 nan 0.000 0.448 244 R N -0.274 120.288 120.500 0.103 0.000 2.073 244 R HA -0.105 4.252 4.340 0.028 0.000 0.234 244 R C 1.767 178.182 176.300 0.191 0.000 1.134 244 R CA 1.965 58.146 56.100 0.136 0.000 0.952 244 R CB -0.497 29.870 30.300 0.111 0.000 0.850 244 R HN 0.235 nan 8.270 nan 0.000 0.433 245 V N 0.407 120.424 119.914 0.171 0.000 2.490 245 V HA -0.235 3.902 4.120 0.028 0.000 0.250 245 V C 1.946 178.172 176.094 0.220 0.000 1.061 245 V CA 1.772 64.177 62.300 0.175 0.000 1.064 245 V CB -0.642 31.263 31.823 0.136 0.000 0.670 245 V HN 0.441 nan 8.190 nan 0.000 0.461 246 Y N 0.008 120.368 120.300 0.101 0.000 2.352 246 Y HA -0.060 4.507 4.550 0.029 0.000 0.292 246 Y C 1.820 177.863 175.900 0.238 0.000 1.136 246 Y CA 1.414 59.589 58.100 0.124 0.000 1.227 246 Y CB 0.156 38.623 38.460 0.011 0.000 0.991 246 Y HN 0.202 nan 8.280 nan 0.000 0.545 247 L N -0.405 121.018 121.223 0.333 0.000 2.728 247 L HA 0.091 4.448 4.340 0.028 0.000 0.238 247 L C 2.003 179.110 176.870 0.396 0.000 1.143 247 L CA -0.039 55.031 54.840 0.383 0.000 0.937 247 L CB -0.152 42.126 42.059 0.364 0.000 1.225 247 L HN 0.119 nan 8.230 nan 0.000 0.507 248 E N 1.303 121.697 120.200 0.323 0.000 2.021 248 E HA -0.269 4.098 4.350 0.028 0.000 0.200 248 E C 1.614 178.408 176.600 0.323 0.000 1.015 248 E CA 1.901 58.515 56.400 0.356 0.000 0.824 248 E CB 0.160 30.000 29.700 0.232 0.000 0.762 248 E HN 0.555 nan 8.360 nan 0.000 0.454 249 E N -0.400 119.920 120.200 0.200 0.000 2.077 249 E HA -0.176 4.191 4.350 0.028 0.000 0.193 249 E C 1.965 178.663 176.600 0.162 0.000 0.989 249 E CA 0.784 57.258 56.400 0.124 0.000 0.800 249 E CB -0.279 29.440 29.700 0.031 0.000 0.746 249 E HN 0.202 nan 8.360 nan 0.000 0.452 250 F N 1.127 121.117 119.950 0.068 0.000 2.126 250 F HA -0.238 4.307 4.527 0.029 0.000 0.299 250 F C 2.103 178.037 175.800 0.225 0.000 1.096 250 F CA 1.141 59.205 58.000 0.107 0.000 1.255 250 F CB -0.136 39.039 39.000 0.292 0.000 0.997 250 F HN -0.197 nan 8.300 nan 0.000 0.479 251 V N 0.799 121.008 119.914 0.491 0.000 2.515 251 V HA -0.196 3.941 4.120 0.028 0.000 0.250 251 V C 2.235 178.536 176.094 0.345 0.000 1.058 251 V CA 1.643 64.206 62.300 0.438 0.000 1.064 251 V CB -0.563 31.507 31.823 0.410 0.000 0.675 251 V HN 0.257 nan 8.190 nan 0.000 0.461 252 R N -0.207 120.473 120.500 0.300 0.000 2.313 252 R HA -0.021 4.336 4.340 0.028 0.000 0.199 252 R C 1.842 178.159 176.300 0.027 0.000 0.958 252 R CA 0.778 56.968 56.100 0.151 0.000 1.047 252 R CB 0.162 30.502 30.300 0.066 0.000 0.955 252 R HN 0.729 nan 8.270 nan 0.000 0.481 253 E N -0.970 119.201 120.200 -0.048 0.000 2.475 253 E HA 0.070 4.437 4.350 0.028 0.000 0.205 253 E C 1.066 177.534 176.600 -0.221 0.000 0.822 253 E CA 0.088 56.416 56.400 -0.120 0.000 1.240 253 E CB 0.126 29.750 29.700 -0.126 0.000 1.222 253 E HN -0.068 nan 8.360 nan 0.000 0.581 254 S N -0.193 115.265 115.700 -0.404 0.000 2.395 254 S HA 0.041 4.528 4.470 0.028 0.000 0.225 254 S C 0.021 174.210 174.600 -0.685 0.000 1.027 254 S CA 0.610 58.417 58.200 -0.656 0.000 0.965 254 S CB -0.063 62.424 63.200 -1.189 0.000 0.812 254 S HN 0.302 nan 8.310 nan 0.000 0.482 255 Y N 1.378 121.579 120.300 -0.164 0.000 2.726 255 Y HA 0.439 5.006 4.550 0.028 0.000 0.367 255 Y C 1.277 177.179 175.900 0.003 0.000 1.038 255 Y CA -0.686 57.380 58.100 -0.057 0.000 1.174 255 Y CB 0.298 38.745 38.460 -0.022 0.000 1.265 255 Y HN 0.036 nan 8.280 nan 0.000 0.622 256 S N 0.420 116.149 115.700 0.049 0.000 2.335 256 S HA -0.194 4.293 4.470 0.028 0.000 0.217 256 S C 2.092 176.734 174.600 0.070 0.000 1.032 256 S CA 1.274 59.504 58.200 0.050 0.000 0.985 256 S CB -0.181 63.015 63.200 -0.007 0.000 0.896 256 S HN 0.784 nan 8.310 nan 0.000 0.445 257 N N 0.582 119.314 118.700 0.054 0.000 2.104 257 N HA -0.113 4.644 4.740 0.028 0.000 0.190 257 N C 0.596 176.150 175.510 0.073 0.000 1.024 257 N CA 0.937 54.018 53.050 0.052 0.000 0.853 257 N CB -0.110 38.400 38.487 0.038 0.000 1.008 257 N HN 0.260 nan 8.380 nan 0.000 0.424 258 T N 1.128 115.745 114.554 0.105 0.000 2.867 258 T HA -0.098 4.269 4.350 0.028 0.000 0.297 258 T C -0.554 174.210 174.700 0.108 0.000 0.989 258 T CA -0.236 61.924 62.100 0.100 0.000 1.159 258 T CB 0.274 69.214 68.868 0.119 0.000 0.928 258 T HN 0.201 nan 8.240 nan 0.000 0.538 259 D N 4.491 124.940 120.400 0.081 0.000 2.487 259 D HA -0.041 4.616 4.640 0.028 0.000 0.243 259 D C 0.824 177.200 176.300 0.127 0.000 1.154 259 D CA -0.042 54.021 54.000 0.106 0.000 0.876 259 D CB 0.077 40.923 40.800 0.077 0.000 1.161 259 D HN 0.497 nan 8.370 nan 0.000 0.478 260 F N 3.763 123.736 119.950 0.039 0.000 2.025 260 F HA -0.289 4.255 4.527 0.029 0.000 0.297 260 F C 2.074 177.899 175.800 0.042 0.000 1.171 260 F CA 1.931 59.961 58.000 0.049 0.000 1.204 260 F CB -0.335 38.694 39.000 0.048 0.000 0.948 260 F HN 0.464 nan 8.300 nan 0.000 0.512 261 E N 0.256 120.491 120.200 0.058 0.000 2.136 261 E HA -0.338 4.029 4.350 0.028 0.000 0.202 261 E C 2.135 178.665 176.600 -0.117 0.000 1.019 261 E CA 1.798 58.174 56.400 -0.040 0.000 0.819 261 E CB -0.829 28.939 29.700 0.113 0.000 0.739 261 E HN 0.769 nan 8.360 nan 0.000 0.458 262 Q N 0.153 119.911 119.800 -0.071 0.000 2.079 262 Q HA -0.146 4.211 4.340 0.028 0.000 0.200 262 Q C 2.165 178.091 176.000 -0.124 0.000 0.974 262 Q CA 1.306 57.065 55.803 -0.073 0.000 0.840 262 Q CB 0.048 28.763 28.738 -0.039 0.000 0.898 262 Q HN -0.041 nan 8.270 nan 0.000 0.430 263 K N 0.199 120.498 120.400 -0.169 0.000 2.025 263 K HA -0.126 4.211 4.320 0.028 0.000 0.207 263 K C 2.078 178.542 176.600 -0.226 0.000 1.049 263 K CA 1.368 57.531 56.287 -0.207 0.000 0.933 263 K CB -0.225 32.136 32.500 -0.231 0.000 0.714 263 K HN 0.279 nan 8.250 nan 0.000 0.438 264 M N 0.388 119.773 119.600 -0.358 0.000 2.108 264 M HA -0.089 4.408 4.480 0.028 0.000 0.261 264 M C 1.861 178.060 176.300 -0.168 0.000 1.066 264 M CA 2.051 57.148 55.300 -0.337 0.000 1.107 264 M CB -0.964 31.221 32.600 -0.691 0.000 1.356 264 M HN 0.137 nan 8.290 nan 0.000 0.406 265 G N -0.884 107.825 108.800 -0.151 0.000 2.422 265 G HA2 -0.245 3.732 3.960 0.028 0.000 0.218 265 G HA3 -0.245 3.732 3.960 0.028 0.000 0.218 265 G C 1.490 176.348 174.900 -0.069 0.000 1.146 265 G CA 0.934 45.984 45.100 -0.083 0.000 0.769 265 G HN 0.643 nan 8.290 nan 0.000 0.547 266 E N -0.113 120.036 120.200 -0.086 0.000 2.106 266 E HA -0.014 4.353 4.350 0.028 0.000 0.192 266 E C 2.468 179.036 176.600 -0.054 0.000 0.984 266 E CA 0.324 56.680 56.400 -0.073 0.000 0.806 266 E CB -0.133 29.511 29.700 -0.093 0.000 0.750 266 E HN 0.452 nan 8.360 nan 0.000 0.458 267 L N 0.501 121.695 121.223 -0.047 0.000 2.056 267 L HA -0.159 4.198 4.340 0.028 0.000 0.207 267 L C 2.483 179.358 176.870 0.008 0.000 1.078 267 L CA 0.695 55.541 54.840 0.010 0.000 0.749 267 L CB -0.240 41.856 42.059 0.061 0.000 0.901 267 L HN 0.237 nan 8.230 nan 0.000 0.433 268 L N -0.692 120.523 121.223 -0.014 0.000 2.141 268 L HA -0.158 4.200 4.340 0.028 0.000 0.209 268 L C 2.691 179.544 176.870 -0.029 0.000 1.094 268 L CA 1.458 56.286 54.840 -0.020 0.000 0.763 268 L CB -0.500 41.547 42.059 -0.019 0.000 0.908 268 L HN 0.378 nan 8.230 nan 0.000 0.437 269 S N -1.622 114.060 115.700 -0.030 0.000 2.483 269 S HA -0.001 4.486 4.470 0.028 0.000 0.221 269 S C 1.642 176.222 174.600 -0.033 0.000 1.030 269 S CA -0.052 58.129 58.200 -0.032 0.000 0.925 269 S CB 0.052 63.233 63.200 -0.032 0.000 0.795 269 S HN 0.398 nan 8.310 nan 0.000 0.511 270 E N 1.251 121.434 120.200 -0.029 0.000 2.250 270 E HA 0.154 4.521 4.350 0.028 0.000 0.192 270 E C 0.144 176.733 176.600 -0.018 0.000 0.986 270 E CA -0.015 56.369 56.400 -0.026 0.000 0.849 270 E CB 0.038 29.723 29.700 -0.025 0.000 0.797 270 E HN 0.509 nan 8.360 nan 0.000 0.482 271 N N 0.638 119.331 118.700 -0.012 0.000 2.445 271 N HA 0.144 4.901 4.740 0.028 0.000 0.264 271 N C -0.333 175.140 175.510 -0.063 0.000 1.227 271 N CA 0.033 53.069 53.050 -0.023 0.000 0.963 271 N CB 1.187 39.661 38.487 -0.022 0.000 1.188 271 N HN -0.039 nan 8.380 nan 0.000 0.491 272 A N 2.244 125.008 122.820 -0.093 0.000 3.051 272 A HA 0.235 4.572 4.320 0.028 0.000 0.257 272 A C 0.332 177.842 177.584 -0.124 0.000 1.785 272 A CA 0.101 52.071 52.037 -0.110 0.000 1.420 272 A CB -1.048 17.878 19.000 -0.123 0.000 1.063 272 A HN 0.506 nan 8.150 nan 0.000 0.630 273 I N -0.048 120.463 120.570 -0.099 0.000 2.603 273 I HA 0.689 4.876 4.170 0.028 0.000 0.300 273 I C 0.862 176.942 176.117 -0.061 0.000 1.017 273 I CA 0.063 61.310 61.300 -0.089 0.000 1.098 273 I CB 2.121 40.069 38.000 -0.088 0.000 1.279 273 I HN 0.646 nan 8.210 nan 0.000 0.437 274 G N 3.402 112.173 108.800 -0.047 0.000 2.301 274 G HA2 -0.107 3.870 3.960 0.028 0.000 0.194 274 G HA3 -0.107 3.870 3.960 0.028 0.000 0.194 274 G C -0.213 174.681 174.900 -0.010 0.000 1.266 274 G CA -0.236 44.849 45.100 -0.027 0.000 1.210 274 G HN 0.741 nan 8.290 nan 0.000 0.524 275 T N -1.937 112.619 114.554 0.004 0.000 2.771 275 T HA 0.451 4.818 4.350 0.028 0.000 0.290 275 T C 1.276 176.003 174.700 0.045 0.000 1.005 275 T CA 0.921 63.045 62.100 0.040 0.000 0.944 275 T CB 0.916 69.815 68.868 0.052 0.000 1.147 275 T HN 1.258 nan 8.240 nan 0.000 0.534 276 Y N 0.896 121.195 120.300 -0.001 0.000 2.053 276 Y HA -0.157 4.409 4.550 0.027 0.000 0.277 276 Y C 2.615 178.518 175.900 0.005 0.000 1.159 276 Y CA 2.336 60.439 58.100 0.005 0.000 1.125 276 Y CB -0.493 37.970 38.460 0.006 0.000 0.969 276 Y HN 0.840 nan 8.280 nan 0.000 0.492 277 E N -0.229 119.986 120.200 0.025 0.000 2.051 277 E HA -0.226 4.141 4.350 0.028 0.000 0.192 277 E C 2.198 178.754 176.600 -0.074 0.000 0.991 277 E CA 1.392 57.779 56.400 -0.023 0.000 0.799 277 E CB -0.210 29.529 29.700 0.065 0.000 0.748 277 E HN 0.597 nan 8.360 nan 0.000 0.449 278 E N 0.368 120.543 120.200 -0.042 0.000 2.070 278 E HA -0.228 4.139 4.350 0.028 0.000 0.197 278 E C 2.195 178.747 176.600 -0.079 0.000 1.004 278 E CA 1.365 57.737 56.400 -0.046 0.000 0.805 278 E CB -0.113 29.570 29.700 -0.028 0.000 0.744 278 E HN 0.059 nan 8.360 nan 0.000 0.451 279 S N -0.303 115.331 115.700 -0.109 0.000 2.348 279 S HA -0.166 4.321 4.470 0.028 0.000 0.221 279 S C 2.124 176.623 174.600 -0.168 0.000 1.033 279 S CA 1.921 60.040 58.200 -0.136 0.000 1.010 279 S CB -0.403 62.719 63.200 -0.131 0.000 0.891 279 S HN 0.193 nan 8.310 nan 0.000 0.442 280 T N 1.363 115.759 114.554 -0.263 0.000 2.788 280 T HA -0.068 4.299 4.350 0.028 0.000 0.268 280 T C 1.978 176.601 174.700 -0.128 0.000 1.044 280 T CA 1.724 63.670 62.100 -0.258 0.000 1.139 280 T CB -0.330 68.260 68.868 -0.464 0.000 0.867 280 T HN 0.479 nan 8.240 nan 0.000 0.454 281 Q N 0.292 120.031 119.800 -0.102 0.000 2.137 281 Q HA 0.216 4.573 4.340 0.028 0.000 0.198 281 Q C 2.575 178.545 176.000 -0.050 0.000 0.960 281 Q CA 1.149 56.917 55.803 -0.058 0.000 0.847 281 Q CB -0.341 28.372 28.738 -0.042 0.000 0.915 281 Q HN 0.516 nan 8.270 nan 0.000 0.448 282 A N 0.874 123.660 122.820 -0.057 0.000 1.892 282 A HA -0.238 4.099 4.320 0.028 0.000 0.218 282 A C 2.266 179.824 177.584 -0.043 0.000 1.188 282 A CA 1.887 53.895 52.037 -0.049 0.000 0.631 282 A CB -1.156 17.811 19.000 -0.054 0.000 0.822 282 A HN 0.423 nan 8.150 nan 0.000 0.447 283 A N -0.536 122.257 122.820 -0.046 0.000 1.883 283 A HA -0.227 4.110 4.320 0.028 0.000 0.217 283 A C 2.258 179.835 177.584 -0.012 0.000 1.186 283 A CA 2.020 54.043 52.037 -0.024 0.000 0.624 283 A CB -0.520 18.469 19.000 -0.018 0.000 0.822 283 A HN 0.566 nan 8.150 nan 0.000 0.444 284 R N -0.608 119.884 120.500 -0.013 0.000 2.081 284 R HA -0.091 4.266 4.340 0.028 0.000 0.235 284 R C 1.991 178.277 176.300 -0.023 0.000 1.131 284 R CA 1.645 57.742 56.100 -0.005 0.000 0.960 284 R CB -0.417 29.879 30.300 -0.006 0.000 0.856 284 R HN 0.335 nan 8.270 nan 0.000 0.436 285 V N 0.938 120.832 119.914 -0.032 0.000 2.233 285 V HA -0.279 3.858 4.120 0.028 0.000 0.247 285 V C 2.467 178.526 176.094 -0.058 0.000 1.050 285 V CA 2.006 64.280 62.300 -0.043 0.000 1.010 285 V CB -0.985 30.812 31.823 -0.043 0.000 0.637 285 V HN 0.556 nan 8.190 nan 0.000 0.444 286 A N 0.424 123.211 122.820 -0.056 0.000 1.869 286 A HA -0.246 4.091 4.320 0.028 0.000 0.218 286 A C 2.159 179.683 177.584 -0.100 0.000 1.203 286 A CA 2.377 54.371 52.037 -0.071 0.000 0.638 286 A CB -0.696 18.278 19.000 -0.043 0.000 0.831 286 A HN 0.407 nan 8.150 nan 0.000 0.450 287 I N -0.359 120.168 120.570 -0.072 0.000 2.163 287 I HA -0.241 3.946 4.170 0.028 0.000 0.243 287 I C 2.409 178.466 176.117 -0.099 0.000 1.085 287 I CA 2.039 63.290 61.300 -0.082 0.000 1.347 287 I CB -1.605 36.370 38.000 -0.040 0.000 1.044 287 I HN 0.516 nan 8.210 nan 0.000 0.408 288 E N 0.383 120.539 120.200 -0.074 0.000 2.058 288 E HA -0.229 4.138 4.350 0.028 0.000 0.194 288 E C 2.288 178.827 176.600 -0.102 0.000 0.997 288 E CA 2.335 58.693 56.400 -0.071 0.000 0.801 288 E CB 0.046 29.715 29.700 -0.051 0.000 0.746 288 E HN 0.624 nan 8.360 nan 0.000 0.450 289 C N -0.240 118.988 119.300 -0.120 0.000 2.500 289 C HA 0.086 4.563 4.460 0.028 0.000 0.273 289 C C 2.540 177.397 174.990 -0.221 0.000 1.428 289 C CA -0.013 58.919 59.018 -0.142 0.000 1.766 289 C CB -1.653 26.013 27.740 -0.124 0.000 1.817 289 C HN 0.696 nan 8.230 nan 0.000 0.543 290 C N 0.136 119.249 119.300 -0.313 0.000 3.228 290 C HA 0.593 5.070 4.460 0.028 0.000 0.290 290 C C 2.028 176.737 174.990 -0.468 0.000 1.301 290 C CA 0.326 58.987 59.018 -0.595 0.000 1.703 290 C CB -1.326 25.809 27.740 -1.008 0.000 2.141 290 C HN 0.873 nan 8.230 nan 0.000 0.656 291 G N 1.511 110.182 108.800 -0.215 0.000 2.180 291 G HA2 -0.015 3.962 3.960 0.028 0.000 0.263 291 G HA3 -0.015 3.962 3.960 0.028 0.000 0.263 291 G C 0.420 175.326 174.900 0.009 0.000 0.989 291 G CA 0.618 45.674 45.100 -0.074 0.000 0.692 291 G HN 1.707 nan 8.290 nan 0.000 0.526 292 A N -0.377 122.431 122.820 -0.020 0.000 2.498 292 A HA 0.692 5.029 4.320 0.028 0.000 0.239 292 A C 1.571 179.148 177.584 -0.012 0.000 1.068 292 A CA 1.139 53.225 52.037 0.082 0.000 0.766 292 A CB 0.520 19.564 19.000 0.072 0.000 1.003 292 A HN 1.736 nan 8.150 nan 0.000 0.497 293 A N 1.659 124.460 122.820 -0.031 0.000 2.095 293 A HA 0.279 4.616 4.320 0.028 0.000 0.212 293 A C 0.351 177.824 177.584 -0.185 0.000 1.162 293 A CA 0.676 52.655 52.037 -0.096 0.000 0.753 293 A CB 0.102 19.049 19.000 -0.088 0.000 0.840 293 A HN 0.759 nan 8.150 nan 0.000 0.468 294 D N -1.134 119.149 120.400 -0.195 0.000 2.671 294 D HA 0.519 5.176 4.640 0.028 0.000 0.232 294 D C -1.562 174.577 176.300 -0.269 0.000 1.114 294 D CA -0.244 53.579 54.000 -0.295 0.000 0.858 294 D CB 2.133 42.791 40.800 -0.237 0.000 1.544 294 D HN 0.095 nan 8.370 nan 0.000 0.471 295 L N 1.252 122.258 121.223 -0.361 0.000 2.362 295 L HA 0.558 4.915 4.340 0.028 0.000 0.271 295 L C -1.685 175.163 176.870 -0.036 0.000 1.002 295 L CA -0.491 54.245 54.840 -0.172 0.000 0.818 295 L CB 1.550 43.540 42.059 -0.114 0.000 1.298 295 L HN 0.307 nan 8.230 nan 0.000 0.420 296 L N 5.457 126.703 121.223 0.038 0.000 2.356 296 L HA 0.635 4.992 4.340 0.028 0.000 0.277 296 L C -0.632 176.371 176.870 0.223 0.000 0.996 296 L CA -0.412 54.516 54.840 0.146 0.000 0.822 296 L CB 1.861 44.041 42.059 0.203 0.000 1.256 296 L HN 0.634 nan 8.230 nan 0.000 0.413 297 M N 1.749 121.347 119.600 -0.004 0.000 2.535 297 M HA 0.409 4.906 4.480 0.028 0.000 0.314 297 M C -0.413 175.292 176.300 -0.991 0.000 1.153 297 M CA -0.361 54.702 55.300 -0.395 0.000 0.924 297 M CB 2.488 34.682 32.600 -0.676 0.000 1.710 297 M HN 0.467 nan 8.290 nan 0.000 0.451 298 S N 1.113 115.989 115.700 -1.373 0.000 2.498 298 S HA 0.503 4.990 4.470 0.028 0.000 0.324 298 S C -0.346 173.594 174.600 -1.100 0.000 1.071 298 S CA -0.587 56.686 58.200 -1.546 0.000 1.113 298 S CB 0.210 62.260 63.200 -1.917 0.000 0.976 298 S HN 0.587 nan 8.310 nan 0.000 0.462 299 F N 2.510 122.070 119.950 -0.651 0.000 2.727 299 F HA 0.267 4.810 4.527 0.026 0.000 0.302 299 F C 1.792 177.310 175.800 -0.470 0.000 1.097 299 F CA -0.212 57.502 58.000 -0.477 0.000 1.330 299 F CB -0.002 38.781 39.000 -0.362 0.000 1.084 299 F HN 0.562 nan 8.300 nan 0.000 0.578 300 E N 0.458 120.399 120.200 -0.431 0.000 2.171 300 E HA -0.213 4.154 4.350 0.028 0.000 0.197 300 E C 2.164 178.451 176.600 -0.522 0.000 0.997 300 E CA 1.673 57.841 56.400 -0.387 0.000 0.810 300 E CB -0.294 29.219 29.700 -0.312 0.000 0.738 300 E HN 0.369 nan 8.360 nan 0.000 0.467 301 S N 1.138 116.298 115.700 -0.900 0.000 2.402 301 S HA -0.174 4.313 4.470 0.028 0.000 0.233 301 S C 1.139 175.515 174.600 -0.373 0.000 1.030 301 S CA 0.896 58.545 58.200 -0.918 0.000 1.003 301 S CB -0.357 62.372 63.200 -0.785 0.000 0.813 301 S HN 0.203 nan 8.310 nan 0.000 0.477 302 M N 2.243 121.682 119.600 -0.267 0.000 2.538 302 M HA 0.135 4.632 4.480 0.028 0.000 0.327 302 M C 1.277 177.516 176.300 -0.102 0.000 1.545 302 M CA 0.082 55.296 55.300 -0.142 0.000 1.380 302 M CB 0.179 32.719 32.600 -0.099 0.000 1.657 302 M HN 0.192 nan 8.290 nan 0.000 0.459 303 E N 1.467 121.627 120.200 -0.066 0.000 2.338 303 E HA -0.143 4.224 4.350 0.028 0.000 0.197 303 E C -0.293 176.287 176.600 -0.034 0.000 1.007 303 E CA 0.766 57.148 56.400 -0.030 0.000 0.849 303 E CB 0.252 29.953 29.700 0.001 0.000 0.774 303 E HN 0.633 nan 8.360 nan 0.000 0.506 304 D N -0.032 120.341 120.400 -0.045 0.000 2.347 304 D HA 0.010 4.667 4.640 0.028 0.000 0.235 304 D C 1.139 177.397 176.300 -0.069 0.000 1.149 304 D CA -0.168 53.804 54.000 -0.047 0.000 0.850 304 D CB 0.865 41.641 40.800 -0.040 0.000 1.061 304 D HN -0.014 nan 8.370 nan 0.000 0.487 305 K N 2.913 123.269 120.400 -0.073 0.000 2.057 305 K HA -0.138 4.199 4.320 0.028 0.000 0.207 305 K C 1.707 178.229 176.600 -0.131 0.000 1.049 305 K CA 1.115 57.338 56.287 -0.106 0.000 0.931 305 K CB -0.087 32.353 32.500 -0.100 0.000 0.714 305 K HN 0.274 nan 8.250 nan 0.000 0.440 306 A N 1.615 124.379 122.820 -0.094 0.000 1.873 306 A HA -0.228 4.109 4.320 0.028 0.000 0.215 306 A C 2.345 179.877 177.584 -0.086 0.000 1.186 306 A CA 1.646 53.630 52.037 -0.087 0.000 0.616 306 A CB -0.695 18.271 19.000 -0.056 0.000 0.823 306 A HN 0.563 nan 8.150 nan 0.000 0.442 307 Q N -0.711 119.047 119.800 -0.070 0.000 2.050 307 Q HA -0.273 4.084 4.340 0.028 0.000 0.202 307 Q C 2.315 178.265 176.000 -0.084 0.000 0.980 307 Q CA 1.906 57.673 55.803 -0.060 0.000 0.840 307 Q CB -0.239 28.472 28.738 -0.045 0.000 0.898 307 Q HN 0.793 nan 8.270 nan 0.000 0.424 308 Q N 0.144 119.876 119.800 -0.113 0.000 2.045 308 Q HA -0.220 4.137 4.340 0.028 0.000 0.206 308 Q C 2.176 178.026 176.000 -0.249 0.000 0.991 308 Q CA 1.748 57.458 55.803 -0.154 0.000 0.851 308 Q CB -0.005 28.643 28.738 -0.151 0.000 0.911 308 Q HN 0.365 nan 8.270 nan 0.000 0.418 309 R N -0.334 119.992 120.500 -0.290 0.000 2.127 309 R HA -0.150 4.207 4.340 0.028 0.000 0.238 309 R C 2.287 178.495 176.300 -0.154 0.000 1.134 309 R CA 0.991 56.870 56.100 -0.369 0.000 0.975 309 R CB -0.363 29.649 30.300 -0.479 0.000 0.865 309 R HN 0.306 nan 8.270 nan 0.000 0.447 310 A N 0.760 123.515 122.820 -0.108 0.000 1.865 310 A HA -0.147 4.190 4.320 0.028 0.000 0.217 310 A C 2.365 179.930 177.584 -0.031 0.000 1.191 310 A CA 1.673 53.685 52.037 -0.041 0.000 0.623 310 A CB -0.711 18.269 19.000 -0.034 0.000 0.826 310 A HN 0.115 nan 8.150 nan 0.000 0.444 311 V N 0.601 120.482 119.914 -0.056 0.000 2.287 311 V HA -0.324 3.813 4.120 0.028 0.000 0.248 311 V C 2.452 178.487 176.094 -0.099 0.000 1.053 311 V CA 2.157 64.448 62.300 -0.014 0.000 1.027 311 V CB -0.865 30.987 31.823 0.048 0.000 0.646 311 V HN 0.575 nan 8.190 nan 0.000 0.447 312 I N 0.176 120.525 120.570 -0.368 0.000 2.151 312 I HA -0.280 3.907 4.170 0.028 0.000 0.243 312 I C 2.369 178.496 176.117 0.016 0.000 1.080 312 I CA 1.869 62.900 61.300 -0.448 0.000 1.339 312 I CB -0.654 37.072 38.000 -0.456 0.000 1.039 312 I HN 0.354 nan 8.210 nan 0.000 0.409 313 D N 0.651 121.087 120.400 0.061 0.000 2.097 313 D HA -0.130 4.527 4.640 0.028 0.000 0.195 313 D C 2.314 178.648 176.300 0.057 0.000 0.989 313 D CA 1.515 55.566 54.000 0.086 0.000 0.827 313 D CB -0.381 40.469 40.800 0.084 0.000 0.966 313 D HN 0.256 nan 8.370 nan 0.000 0.456 314 V N 0.464 120.414 119.914 0.061 0.000 2.295 314 V HA -0.217 3.920 4.120 0.028 0.000 0.246 314 V C 2.734 178.901 176.094 0.122 0.000 1.049 314 V CA 1.144 63.489 62.300 0.075 0.000 1.024 314 V CB -1.188 30.695 31.823 0.100 0.000 0.648 314 V HN 0.004 nan 8.190 nan 0.000 0.447 315 V N 1.324 121.344 119.914 0.177 0.000 2.278 315 V HA -0.377 3.760 4.120 0.028 0.000 0.251 315 V C 2.550 178.665 176.094 0.035 0.000 1.062 315 V CA 2.785 65.193 62.300 0.180 0.000 1.038 315 V CB -1.132 30.885 31.823 0.323 0.000 0.646 315 V HN 0.757 nan 8.190 nan 0.000 0.447 316 N N 0.052 118.759 118.700 0.011 0.000 2.120 316 N HA -0.177 4.580 4.740 0.028 0.000 0.188 316 N C 1.889 177.267 175.510 -0.220 0.000 1.024 316 N CA 1.571 54.452 53.050 -0.281 0.000 0.852 316 N CB -0.041 38.283 38.487 -0.271 0.000 1.003 316 N HN 0.474 nan 8.380 nan 0.000 0.424 317 A N 1.215 123.972 122.820 -0.106 0.000 1.873 317 A HA -0.118 4.219 4.320 0.028 0.000 0.215 317 A C 1.821 179.384 177.584 -0.034 0.000 1.186 317 A CA 1.455 53.430 52.037 -0.103 0.000 0.616 317 A CB -0.416 18.554 19.000 -0.049 0.000 0.823 317 A HN 0.424 nan 8.150 nan 0.000 0.442 318 N N -0.974 117.779 118.700 0.089 0.000 2.395 318 N HA 0.125 4.882 4.740 0.028 0.000 0.175 318 N C 1.184 176.901 175.510 0.345 0.000 1.029 318 N CA 1.109 54.314 53.050 0.259 0.000 0.897 318 N CB -0.048 38.553 38.487 0.190 0.000 0.991 318 N HN 0.523 nan 8.380 nan 0.000 0.441 319 I N -0.874 119.781 120.570 0.143 0.000 3.744 319 I HA 0.028 4.215 4.170 0.028 0.000 0.240 319 I C 1.926 178.047 176.117 0.007 0.000 1.096 319 I CA 0.092 61.443 61.300 0.084 0.000 1.558 319 I CB -0.582 37.337 38.000 -0.134 0.000 1.531 319 I HN -0.274 nan 8.210 nan 0.000 0.459 320 V N 1.283 120.986 119.914 -0.351 0.000 2.226 320 V HA -0.440 3.697 4.120 0.028 0.000 0.254 320 V C 2.421 178.454 176.094 -0.103 0.000 1.065 320 V CA 2.507 64.593 62.300 -0.356 0.000 1.039 320 V CB -1.100 30.372 31.823 -0.586 0.000 0.653 320 V HN 0.362 nan 8.190 nan 0.000 0.450 321 K N -1.187 119.037 120.400 -0.294 0.000 2.189 321 K HA -0.245 4.092 4.320 0.028 0.000 0.207 321 K C 1.987 178.370 176.600 -0.362 0.000 1.046 321 K CA 2.212 58.266 56.287 -0.390 0.000 0.928 321 K CB -0.398 31.758 32.500 -0.573 0.000 0.720 321 K HN 0.623 nan 8.250 nan 0.000 0.458 322 Y N -0.331 119.943 120.300 -0.044 0.000 2.293 322 Y HA -0.153 4.410 4.550 0.021 0.000 0.291 322 Y C 2.114 177.938 175.900 -0.127 0.000 1.137 322 Y CA 1.129 59.159 58.100 -0.116 0.000 1.202 322 Y CB -0.341 37.999 38.460 -0.200 0.000 0.990 322 Y HN 0.248 nan 8.280 nan 0.000 0.537 323 H N -1.446 117.725 119.070 0.169 0.000 2.524 323 H HA 0.024 4.589 4.556 0.016 0.000 0.282 323 H C 1.507 176.892 175.328 0.096 0.000 1.016 323 H CA 0.653 56.802 56.048 0.168 0.000 1.270 323 H CB 0.130 30.065 29.762 0.289 0.000 1.394 323 H HN 0.158 nan 8.280 nan 0.000 0.568 324 S N 0.000 115.790 115.700 0.150 0.000 2.498 324 S HA 0.000 4.487 4.470 0.028 0.000 0.327 324 S CA 0.000 58.243 58.200 0.071 0.000 1.107 324 S CB 0.000 63.204 63.200 0.007 0.000 0.593 324 S HN 0.000 nan 8.310 nan 0.000 0.517