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 2ier_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.985 174.900 0.141 0.000 0.946 2 G CA 0.000 45.235 45.100 0.225 0.000 0.502 3 L N 0.817 122.092 121.223 0.087 0.000 2.375 3 L HA 0.396 4.735 4.340 -0.001 0.000 0.271 3 L C 0.832 177.715 176.870 0.021 0.000 1.107 3 L CA -0.829 54.038 54.840 0.046 0.000 0.806 3 L CB 1.091 43.174 42.059 0.040 0.000 1.146 3 L HN 0.532 nan 8.230 nan 0.000 0.447 4 E N 2.152 122.351 120.200 -0.002 0.000 2.415 4 E HA 0.130 4.479 4.350 -0.001 0.000 0.262 4 E C -0.853 175.751 176.600 0.006 0.000 1.038 4 E CA 0.252 56.645 56.400 -0.012 0.000 0.921 4 E CB 0.696 30.385 29.700 -0.019 0.000 0.950 4 E HN 0.412 nan 8.360 nan 0.000 0.438 5 K N 0.724 121.131 120.400 0.011 0.000 2.482 5 K HA 0.510 4.829 4.320 -0.001 0.000 0.257 5 K C -0.437 176.169 176.600 0.009 0.000 0.969 5 K CA -0.646 55.650 56.287 0.015 0.000 0.842 5 K CB 2.392 34.908 32.500 0.027 0.000 1.359 5 K HN 0.369 nan 8.250 nan 0.000 0.441 6 T N -0.516 114.041 114.554 0.004 0.000 2.696 6 T HA 0.523 4.873 4.350 -0.001 0.000 0.291 6 T C -1.372 173.327 174.700 -0.001 0.000 1.095 6 T CA -0.693 61.405 62.100 -0.002 0.000 1.026 6 T CB 1.340 70.203 68.868 -0.007 0.000 1.390 6 T HN 0.395 nan 8.240 nan 0.000 0.513 7 V N 1.450 121.361 119.914 -0.005 0.000 2.716 7 V HA 0.610 4.730 4.120 -0.001 0.000 0.304 7 V C 1.307 177.396 176.094 -0.008 0.000 1.053 7 V CA -0.471 61.825 62.300 -0.007 0.000 0.984 7 V CB 1.174 32.990 31.823 -0.010 0.000 1.021 7 V HN 0.944 nan 8.190 nan 0.000 0.467 8 K N 1.352 121.745 120.400 -0.011 0.000 2.097 8 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 8 K C 0.591 177.184 176.600 -0.011 0.000 1.049 8 K CA 1.990 58.270 56.287 -0.011 0.000 0.933 8 K CB 0.116 32.608 32.500 -0.014 0.000 0.717 8 K HN 1.000 nan 8.250 nan 0.000 0.442 9 E N -0.389 119.800 120.200 -0.019 0.000 2.430 9 E HA 0.244 4.593 4.350 -0.001 0.000 0.279 9 E C -1.447 175.127 176.600 -0.043 0.000 1.003 9 E CA -1.010 55.377 56.400 -0.021 0.000 0.801 9 E CB 1.060 30.745 29.700 -0.025 0.000 1.313 9 E HN -0.213 nan 8.360 nan 0.000 0.459 10 K N 1.146 121.516 120.400 -0.051 0.000 2.524 10 K HA 0.102 4.421 4.320 -0.001 0.000 0.279 10 K C -0.418 176.094 176.600 -0.147 0.000 0.993 10 K CA 0.535 56.744 56.287 -0.130 0.000 1.030 10 K CB 0.177 32.594 32.500 -0.139 0.000 0.891 10 K HN 0.320 nan 8.250 nan 0.000 0.488 11 L N 2.028 123.143 121.223 -0.181 0.000 2.385 11 L HA 0.313 4.653 4.340 -0.001 0.000 0.273 11 L C -0.275 176.389 176.870 -0.343 0.000 0.990 11 L CA -0.688 54.005 54.840 -0.245 0.000 0.821 11 L CB 2.054 44.037 42.059 -0.127 0.000 1.279 11 L HN 0.731 nan 8.230 nan 0.000 0.412 12 S N 1.367 116.750 115.700 -0.528 0.000 2.542 12 S HA 0.864 5.334 4.470 -0.001 0.000 0.293 12 S C -1.027 173.173 174.600 -0.666 0.000 1.089 12 S CA -0.681 57.276 58.200 -0.405 0.000 0.961 12 S CB 1.842 64.935 63.200 -0.178 0.000 1.062 12 S HN 0.302 nan 8.310 nan 0.000 0.483 13 F N 0.300 120.299 119.950 0.080 0.000 2.588 13 F HA 0.704 5.231 4.527 -0.000 0.000 0.310 13 F C -0.048 175.802 175.800 0.083 0.000 1.082 13 F CA -0.623 57.455 58.000 0.129 0.000 0.929 13 F CB 2.200 41.380 39.000 0.300 0.000 1.254 13 F HN 0.904 nan 8.300 nan 0.000 0.455 14 E N 0.536 120.878 120.200 0.237 0.000 2.433 14 E HA 0.900 5.250 4.350 -0.001 0.000 0.278 14 E C -0.718 175.934 176.600 0.087 0.000 0.976 14 E CA -1.354 55.099 56.400 0.088 0.000 0.793 14 E CB 2.756 32.542 29.700 0.144 0.000 1.311 14 E HN 0.959 nan 8.360 nan 0.000 0.460 15 G N -0.147 108.630 108.800 -0.040 0.000 2.343 15 G HA2 0.280 4.240 3.960 -0.001 0.000 0.289 15 G HA3 0.280 4.240 3.960 -0.001 0.000 0.289 15 G C -1.493 173.397 174.900 -0.018 0.000 1.295 15 G CA -0.360 44.774 45.100 0.056 0.000 0.869 15 G HN 0.740 nan 8.290 nan 0.000 0.522 16 V N 0.174 120.110 119.914 0.038 0.000 2.953 16 V HA 0.709 4.829 4.120 -0.001 0.000 0.304 16 V C 1.096 177.177 176.094 -0.021 0.000 1.073 16 V CA 0.702 63.013 62.300 0.019 0.000 1.064 16 V CB 1.326 33.168 31.823 0.032 0.000 1.047 16 V HN 1.777 nan 8.190 nan 0.000 0.478 17 G N 3.998 112.780 108.800 -0.030 0.000 2.356 17 G HA2 0.392 4.352 3.960 -0.001 0.000 0.298 17 G HA3 0.392 4.352 3.960 -0.001 0.000 0.298 17 G C 0.584 175.444 174.900 -0.067 0.000 1.145 17 G CA -0.311 44.764 45.100 -0.043 0.000 0.850 17 G HN 0.938 nan 8.290 nan 0.000 0.487 18 I N 0.846 121.338 120.570 -0.131 0.000 2.361 18 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 18 I C 1.896 177.855 176.117 -0.264 0.000 1.133 18 I CA 1.050 62.212 61.300 -0.229 0.000 1.413 18 I CB 0.195 37.987 38.000 -0.347 0.000 1.073 18 I HN 0.554 nan 8.210 nan 0.000 0.424 19 H N -0.597 118.444 119.070 -0.050 0.000 2.418 19 H HA 0.014 4.570 4.556 -0.001 0.000 0.300 19 H C 2.335 177.629 175.328 -0.057 0.000 1.041 19 H CA 1.897 57.910 56.048 -0.057 0.000 1.364 19 H CB -0.427 29.302 29.762 -0.054 0.000 1.439 19 H HN 0.404 nan 8.280 nan 0.000 0.540 20 T N -2.528 112.066 114.554 0.067 0.000 3.014 20 T HA 0.121 4.471 4.350 -0.001 0.000 0.263 20 T C 1.891 176.596 174.700 0.008 0.000 1.078 20 T CA 1.100 63.212 62.100 0.021 0.000 1.135 20 T CB -0.187 68.683 68.868 0.002 0.000 0.895 20 T HN 0.489 nan 8.240 nan 0.000 0.480 21 G N 1.405 110.206 108.800 0.002 0.000 2.184 21 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 21 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 21 G C -0.161 174.753 174.900 0.022 0.000 0.975 21 G CA 0.379 45.480 45.100 0.003 0.000 0.642 21 G HN 0.705 nan 8.290 nan 0.000 0.536 22 E N -0.797 119.418 120.200 0.024 0.000 2.318 22 E HA 0.537 4.886 4.350 -0.001 0.000 0.265 22 E C -0.163 176.482 176.600 0.074 0.000 1.069 22 E CA -0.987 55.444 56.400 0.053 0.000 0.893 22 E CB 1.056 30.776 29.700 0.035 0.000 1.076 22 E HN 0.361 nan 8.360 nan 0.000 0.414 23 Y N 1.400 121.704 120.300 0.008 0.000 2.304 23 Y HA 0.288 4.838 4.550 -0.001 0.000 0.327 23 Y C -0.370 175.545 175.900 0.025 0.000 1.209 23 Y CA -0.089 58.021 58.100 0.018 0.000 1.299 23 Y CB 0.799 39.269 38.460 0.017 0.000 1.249 23 Y HN 0.551 nan 8.280 nan 0.000 0.519 24 S N 5.056 120.152 115.700 -1.006 0.000 2.625 24 S HA 0.599 5.068 4.470 -0.001 0.000 0.271 24 S C -1.632 172.522 174.600 -0.742 0.000 1.161 24 S CA -1.270 56.510 58.200 -0.699 0.000 0.820 24 S CB 2.156 65.202 63.200 -0.256 0.000 1.137 24 S HN 0.842 nan 8.310 nan 0.000 0.470 25 K N 0.450 120.660 120.400 -0.316 0.000 2.508 25 K HA 0.715 5.035 4.320 -0.001 0.000 0.260 25 K C -1.940 174.678 176.600 0.030 0.000 0.949 25 K CA -0.915 55.310 56.287 -0.103 0.000 0.834 25 K CB 1.571 34.069 32.500 -0.003 0.000 1.365 25 K HN 0.780 nan 8.250 nan 0.000 0.437 26 L N 3.388 124.681 121.223 0.116 0.000 2.354 26 L HA 0.600 4.940 4.340 -0.001 0.000 0.269 26 L C -0.999 175.934 176.870 0.105 0.000 1.005 26 L CA -1.267 53.659 54.840 0.143 0.000 0.819 26 L CB 1.871 44.059 42.059 0.215 0.000 1.311 26 L HN 0.527 nan 8.230 nan 0.000 0.423 27 I N 2.928 123.518 120.570 0.034 0.000 2.503 27 I HA 0.335 4.504 4.170 -0.001 0.000 0.282 27 I C -0.337 175.638 176.117 -0.237 0.000 1.059 27 I CA 0.025 61.247 61.300 -0.130 0.000 1.081 27 I CB 1.646 39.547 38.000 -0.166 0.000 1.210 27 I HN 0.340 nan 8.210 nan 0.000 0.450 28 I N 5.597 126.053 120.570 -0.190 0.000 2.337 28 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 28 I C -0.012 175.945 176.117 -0.266 0.000 1.046 28 I CA -0.266 60.941 61.300 -0.155 0.000 1.324 28 I CB 0.104 38.085 38.000 -0.032 0.000 1.409 28 I HN 0.437 nan 8.210 nan 0.000 0.494 29 H N 6.864 125.915 119.070 -0.030 0.000 2.463 29 H HA 0.374 4.930 4.556 -0.001 0.000 0.332 29 H C -2.301 173.001 175.328 -0.043 0.000 1.127 29 H CA -2.122 53.904 56.048 -0.038 0.000 1.238 29 H CB 1.649 31.383 29.762 -0.047 0.000 1.478 29 H HN 0.251 nan 8.280 nan 0.000 0.499 30 P HA 0.082 nan 4.420 nan 0.000 0.272 30 P C -0.103 177.208 177.300 0.018 0.000 1.223 30 P CA 0.060 63.179 63.100 0.032 0.000 0.784 30 P CB 1.108 32.822 31.700 0.024 0.000 0.923 31 E N 0.802 120.997 120.200 -0.008 0.000 2.429 31 E HA 0.264 4.613 4.350 -0.001 0.000 0.276 31 E C -0.562 176.019 176.600 -0.031 0.000 0.953 31 E CA -0.807 55.577 56.400 -0.028 0.000 0.787 31 E CB 1.823 31.498 29.700 -0.042 0.000 1.307 31 E HN 0.412 nan 8.360 nan 0.000 0.458 32 K N 0.156 120.533 120.400 -0.039 0.000 2.109 32 K HA 0.486 4.806 4.320 -0.001 0.000 0.243 32 K C -0.355 176.223 176.600 -0.035 0.000 1.006 32 K CA -0.716 55.551 56.287 -0.033 0.000 0.917 32 K CB 0.690 33.169 32.500 -0.034 0.000 1.081 32 K HN 0.076 nan 8.250 nan 0.000 0.468 33 E N 0.019 120.202 120.200 -0.028 0.000 2.653 33 E HA 0.014 4.364 4.350 -0.001 0.000 0.264 33 E C 0.980 177.560 176.600 -0.033 0.000 0.949 33 E CA 2.029 58.413 56.400 -0.027 0.000 0.953 33 E CB -0.121 29.568 29.700 -0.019 0.000 0.925 33 E HN 0.876 nan 8.360 nan 0.000 0.475 34 G N 2.013 110.791 108.800 -0.035 0.000 2.225 34 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.254 34 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.254 34 G C 1.290 176.158 174.900 -0.054 0.000 0.988 34 G CA 0.575 45.651 45.100 -0.039 0.000 0.625 34 G HN 0.546 nan 8.290 nan 0.000 0.527 35 T N 0.559 115.075 114.554 -0.062 0.000 2.674 35 T HA 0.352 4.702 4.350 -0.001 0.000 0.265 35 T C 1.993 176.637 174.700 -0.094 0.000 1.039 35 T CA 2.420 64.471 62.100 -0.083 0.000 1.150 35 T CB -0.608 68.210 68.868 -0.083 0.000 0.864 35 T HN 2.336 nan 8.240 nan 0.000 0.427 36 G N 0.839 109.583 108.800 -0.093 0.000 2.685 36 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.387 36 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.387 36 G C -0.959 173.843 174.900 -0.165 0.000 1.324 36 G CA -0.830 44.196 45.100 -0.123 0.000 0.878 36 G HN 0.335 nan 8.290 nan 0.000 0.527 37 I N 1.631 122.054 120.570 -0.246 0.000 2.331 37 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 37 I C 0.909 176.841 176.117 -0.309 0.000 0.998 37 I CA -0.129 60.982 61.300 -0.315 0.000 1.267 37 I CB 0.975 38.698 38.000 -0.462 0.000 1.386 37 I HN 0.890 nan 8.210 nan 0.000 0.476 38 R N 4.498 124.811 120.500 -0.311 0.000 2.707 38 R HA 0.658 4.997 4.340 -0.001 0.000 0.272 38 R C -1.904 174.230 176.300 -0.276 0.000 1.011 38 R CA -0.741 55.230 56.100 -0.215 0.000 0.893 38 R CB 1.457 31.731 30.300 -0.044 0.000 1.233 38 R HN 0.113 nan 8.270 nan 0.000 0.464 39 F N 0.911 120.849 119.950 -0.019 0.000 2.440 39 F HA 0.589 5.116 4.527 -0.001 0.000 0.328 39 F C -0.374 175.453 175.800 0.045 0.000 1.070 39 F CA -0.835 57.167 58.000 0.004 0.000 1.011 39 F CB 1.518 40.480 39.000 -0.063 0.000 1.226 39 F HN 0.435 nan 8.300 nan 0.000 0.491 40 F N 2.785 122.756 119.950 0.035 0.000 2.536 40 F HA 0.511 5.038 4.527 -0.000 0.000 0.322 40 F C -0.976 174.759 175.800 -0.107 0.000 1.144 40 F CA -0.767 57.108 58.000 -0.208 0.000 0.924 40 F CB 1.153 39.948 39.000 -0.341 0.000 1.181 40 F HN 0.384 nan 8.300 nan 0.000 0.438 41 K N 5.387 125.308 120.400 -0.798 0.000 2.565 41 K HA 0.294 4.614 4.320 -0.001 0.000 0.249 41 K C -0.673 175.520 176.600 -0.678 0.000 0.958 41 K CA -0.539 55.414 56.287 -0.557 0.000 0.806 41 K CB 0.974 33.318 32.500 -0.260 0.000 1.194 41 K HN 0.753 nan 8.250 nan 0.000 0.434 42 N N 2.775 121.155 118.700 -0.533 0.000 2.714 42 N HA -0.210 4.529 4.740 -0.001 0.000 0.252 42 N C 0.406 175.660 175.510 -0.426 0.000 1.014 42 N CA 1.623 54.457 53.050 -0.359 0.000 0.735 42 N CB -1.150 37.208 38.487 -0.216 0.000 0.924 42 N HN 1.123 nan 8.380 nan 0.000 0.540 43 G N -2.565 105.806 108.800 -0.715 0.000 2.153 43 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 43 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 43 G C -0.048 174.664 174.900 -0.314 0.000 0.994 43 G CA 0.448 45.364 45.100 -0.307 0.000 0.698 43 G HN 0.528 nan 8.290 nan 0.000 0.521 44 V N 0.080 119.598 119.914 -0.659 0.000 2.540 44 V HA 0.598 4.718 4.120 -0.001 0.000 0.302 44 V C -0.388 175.535 176.094 -0.284 0.000 1.035 44 V CA -1.285 60.852 62.300 -0.271 0.000 0.873 44 V CB 1.639 33.355 31.823 -0.179 0.000 0.992 44 V HN 0.218 nan 8.190 nan 0.000 0.428 45 Y N 4.511 124.892 120.300 0.135 0.000 2.326 45 Y HA 0.597 5.146 4.550 -0.001 0.000 0.337 45 Y C 0.314 176.218 175.900 0.006 0.000 1.023 45 Y CA -0.451 57.729 58.100 0.135 0.000 1.143 45 Y CB 1.280 39.816 38.460 0.128 0.000 1.183 45 Y HN 0.443 nan 8.280 nan 0.000 0.485 46 I N 6.658 127.254 120.570 0.043 0.000 2.405 46 I HA 0.312 4.482 4.170 -0.001 0.000 0.280 46 I C -2.562 173.376 176.117 -0.300 0.000 1.027 46 I CA -2.362 58.789 61.300 -0.249 0.000 1.161 46 I CB 1.319 39.263 38.000 -0.095 0.000 1.300 46 I HN 0.334 nan 8.210 nan 0.000 0.463 47 P HA 0.017 nan 4.420 nan 0.000 0.269 47 P C -0.039 177.140 177.300 -0.202 0.000 1.209 47 P CA -0.246 62.597 63.100 -0.428 0.000 0.776 47 P CB 0.763 32.171 31.700 -0.487 0.000 0.876 48 A N 4.221 126.993 122.820 -0.081 0.000 3.074 48 A HA 0.145 4.465 4.320 -0.001 0.000 0.251 48 A C 0.341 177.895 177.584 -0.050 0.000 1.695 48 A CA 0.104 52.151 52.037 0.017 0.000 1.343 48 A CB -0.893 18.052 19.000 -0.092 0.000 1.078 48 A HN 0.425 nan 8.150 nan 0.000 0.644 49 R N -0.904 119.622 120.500 0.043 0.000 2.807 49 R HA 0.394 4.733 4.340 -0.001 0.000 0.276 49 R C 0.887 177.184 176.300 -0.006 0.000 0.979 49 R CA -0.552 55.546 56.100 -0.004 0.000 0.928 49 R CB 0.844 31.127 30.300 -0.029 0.000 1.191 49 R HN 0.732 nan 8.270 nan 0.000 0.471 50 H N 0.128 119.208 119.070 0.017 0.000 2.457 50 H HA -0.102 4.453 4.556 -0.001 0.000 0.297 50 H C 0.662 175.944 175.328 -0.078 0.000 1.092 50 H CA 1.717 57.752 56.048 -0.023 0.000 1.309 50 H CB 0.031 29.763 29.762 -0.050 0.000 1.382 50 H HN 0.622 nan 8.280 nan 0.000 0.535 51 E N 0.190 120.043 120.200 -0.578 0.000 2.265 51 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 51 E C 0.593 176.823 176.600 -0.617 0.000 0.996 51 E CA 1.114 57.181 56.400 -0.554 0.000 0.832 51 E CB -0.229 28.958 29.700 -0.856 0.000 0.756 51 E HN 0.675 nan 8.360 nan 0.000 0.491 52 F N -0.400 119.468 119.950 -0.137 0.000 2.693 52 F HA 0.147 4.674 4.527 -0.001 0.000 0.303 52 F C 0.405 176.179 175.800 -0.044 0.000 1.097 52 F CA -0.414 57.532 58.000 -0.090 0.000 1.330 52 F CB 0.297 39.213 39.000 -0.140 0.000 1.067 52 F HN -0.253 nan 8.300 nan 0.000 0.565 53 V N 1.703 121.661 119.914 0.073 0.000 2.655 53 V HA 0.027 4.146 4.120 -0.001 0.000 0.300 53 V C 1.060 177.180 176.094 0.043 0.000 1.044 53 V CA 0.337 62.665 62.300 0.048 0.000 1.095 53 V CB 1.253 33.096 31.823 0.033 0.000 0.952 53 V HN 0.240 nan 8.190 nan 0.000 0.485 54 V N 0.751 120.694 119.914 0.048 0.000 3.451 54 V HA 0.470 4.590 4.120 -0.001 0.000 0.288 54 V C 0.082 176.242 176.094 0.110 0.000 1.502 54 V CA 0.238 62.575 62.300 0.062 0.000 1.026 54 V CB -0.309 31.549 31.823 0.058 0.000 0.840 54 V HN 0.924 nan 8.190 nan 0.000 0.437 55 H N 0.436 119.480 119.070 -0.044 0.000 3.086 55 H HA 0.610 5.166 4.556 -0.001 0.000 0.353 55 H C -0.036 175.250 175.328 -0.069 0.000 1.134 55 H CA 0.640 56.654 56.048 -0.057 0.000 1.248 55 H CB 2.282 32.000 29.762 -0.073 0.000 1.878 55 H HN 0.143 nan 8.280 nan 0.000 0.527 56 T N 0.514 114.768 114.554 -0.500 0.000 3.399 56 T HA 0.269 4.619 4.350 -0.001 0.000 0.305 56 T C -0.440 174.046 174.700 -0.355 0.000 0.983 56 T CA -0.718 61.203 62.100 -0.299 0.000 0.967 56 T CB -0.324 68.461 68.868 -0.139 0.000 1.186 56 T HN 0.444 nan 8.240 nan 0.000 0.504 57 N N 3.110 121.394 118.700 -0.692 0.000 2.457 57 N HA 0.266 5.005 4.740 -0.001 0.000 0.250 57 N C -0.069 175.282 175.510 -0.266 0.000 0.982 57 N CA -0.346 52.398 53.050 -0.511 0.000 0.941 57 N CB 0.378 38.591 38.487 -0.456 0.000 1.120 57 N HN 0.281 nan 8.380 nan 0.000 0.505 58 H N -1.350 117.771 119.070 0.085 0.000 3.415 58 H HA -0.189 4.366 4.556 -0.001 0.000 0.213 58 H C -0.239 175.234 175.328 0.242 0.000 1.091 58 H CA 1.185 57.326 56.048 0.155 0.000 1.182 58 H CB -1.635 28.172 29.762 0.076 0.000 1.160 58 H HN 0.725 nan 8.280 nan 0.000 0.319 59 S N -2.135 113.663 115.700 0.163 0.000 2.710 59 S HA 0.371 4.841 4.470 -0.001 0.000 0.274 59 S C -0.678 173.730 174.600 -0.320 0.000 1.029 59 S CA -0.410 57.725 58.200 -0.109 0.000 0.864 59 S CB 2.135 65.399 63.200 0.106 0.000 1.103 59 S HN 0.149 nan 8.310 nan 0.000 0.460 60 T N 2.518 116.796 114.554 -0.461 0.000 2.756 60 T HA 0.622 4.972 4.350 -0.001 0.000 0.290 60 T C -1.479 173.118 174.700 -0.172 0.000 0.985 60 T CA -0.494 61.427 62.100 -0.299 0.000 0.955 60 T CB 0.673 69.350 68.868 -0.318 0.000 0.930 60 T HN 0.555 nan 8.240 nan 0.000 0.451 61 D N 2.919 123.269 120.400 -0.084 0.000 2.248 61 D HA 0.532 5.172 4.640 -0.001 0.000 0.246 61 D C -0.183 176.073 176.300 -0.072 0.000 1.027 61 D CA -0.479 53.471 54.000 -0.084 0.000 0.853 61 D CB 1.983 42.766 40.800 -0.028 0.000 1.243 61 D HN 0.315 nan 8.370 nan 0.000 0.462 62 L N 0.521 121.665 121.223 -0.132 0.000 2.330 62 L HA 0.850 5.190 4.340 -0.001 0.000 0.271 62 L C 0.740 177.585 176.870 -0.042 0.000 1.013 62 L CA -0.731 54.063 54.840 -0.076 0.000 0.816 62 L CB 2.147 44.105 42.059 -0.170 0.000 1.287 62 L HN 0.483 nan 8.230 nan 0.000 0.435 70 K N 3.883 124.012 120.400 -0.452 0.000 3.035 70 K HA -0.163 4.156 4.320 -0.001 0.000 0.262 70 K C 0.855 177.339 176.600 -0.194 0.000 1.024 70 K CA 1.322 57.357 56.287 -0.419 0.000 0.748 70 K CB -1.805 30.351 32.500 -0.574 0.000 1.247 70 K HN 1.931 nan 8.250 nan 0.000 0.482 71 G N -0.679 108.056 108.800 -0.109 0.000 2.179 71 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 71 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 71 G C -0.216 174.639 174.900 -0.074 0.000 0.977 71 G CA 0.390 45.443 45.100 -0.078 0.000 0.641 71 G HN 0.284 nan 8.290 nan 0.000 0.533 72 Q N 0.276 120.034 119.800 -0.071 0.000 2.333 72 Q HA 0.613 4.952 4.340 -0.001 0.000 0.265 72 Q C 0.413 176.380 176.000 -0.056 0.000 0.989 72 Q CA -0.198 55.556 55.803 -0.081 0.000 0.842 72 Q CB 1.384 30.052 28.738 -0.117 0.000 1.262 72 Q HN 0.612 nan 8.270 nan 0.000 0.451 73 R N 1.937 122.392 120.500 -0.075 0.000 2.778 73 R HA 0.751 5.090 4.340 -0.001 0.000 0.277 73 R C -0.245 175.982 176.300 -0.122 0.000 0.977 73 R CA -0.683 55.368 56.100 -0.082 0.000 0.950 73 R CB 1.806 32.062 30.300 -0.073 0.000 1.165 73 R HN 0.472 nan 8.270 nan 0.000 0.474 74 I N 1.951 122.422 120.570 -0.165 0.000 2.512 74 I HA 0.308 4.478 4.170 -0.001 0.000 0.287 74 I C -0.552 175.435 176.117 -0.217 0.000 1.069 74 I CA -0.772 60.395 61.300 -0.221 0.000 1.056 74 I CB 2.133 39.907 38.000 -0.378 0.000 1.229 74 I HN 0.349 nan 8.210 nan 0.000 0.429 75 K N 3.332 123.638 120.400 -0.157 0.000 2.098 75 K HA 0.542 4.861 4.320 -0.001 0.000 0.258 75 K C -0.182 176.348 176.600 -0.117 0.000 0.973 75 K CA -0.503 55.714 56.287 -0.116 0.000 0.898 75 K CB 1.212 33.676 32.500 -0.059 0.000 1.057 75 K HN 0.669 nan 8.250 nan 0.000 0.447 76 T N -0.482 114.007 114.554 -0.108 0.000 3.655 76 T HA -0.100 4.250 4.350 -0.001 0.000 0.396 76 T C 0.588 175.187 174.700 -0.169 0.000 0.764 76 T CA 0.702 62.718 62.100 -0.140 0.000 2.058 76 T CB -1.840 66.975 68.868 -0.088 0.000 1.737 76 T HN 0.583 nan 8.240 nan 0.000 0.746 77 V N -0.938 118.859 119.914 -0.194 0.000 3.649 77 V HA 0.053 4.172 4.120 -0.001 0.000 0.275 77 V C 2.370 178.436 176.094 -0.047 0.000 1.281 77 V CA 0.910 63.133 62.300 -0.128 0.000 1.143 77 V CB 0.028 31.710 31.823 -0.236 0.000 0.892 77 V HN 0.770 nan 8.190 nan 0.000 0.441 78 E N 1.382 121.504 120.200 -0.130 0.000 2.085 78 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 78 E C 1.826 178.430 176.600 0.008 0.000 0.994 78 E CA 2.343 58.696 56.400 -0.079 0.000 0.801 78 E CB -0.869 28.776 29.700 -0.091 0.000 0.743 78 E HN 0.845 nan 8.360 nan 0.000 0.453 79 H N -0.083 119.008 119.070 0.036 0.000 2.372 79 H HA 0.022 4.577 4.556 -0.001 0.000 0.301 79 H C 2.230 177.685 175.328 0.212 0.000 1.065 79 H CA 0.716 56.860 56.048 0.160 0.000 1.364 79 H CB 0.143 30.213 29.762 0.512 0.000 1.406 79 H HN 0.121 nan 8.280 nan 0.000 0.521 80 I N 1.183 121.894 120.570 0.235 0.000 2.315 80 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 80 I C 1.871 177.975 176.117 -0.021 0.000 1.117 80 I CA 1.151 62.370 61.300 -0.135 0.000 1.404 80 I CB -0.252 37.508 38.000 -0.401 0.000 1.071 80 I HN 0.189 nan 8.210 nan 0.000 0.419 81 L N -0.748 120.511 121.223 0.061 0.000 2.141 81 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 81 L C 2.615 179.582 176.870 0.161 0.000 1.094 81 L CA 1.388 56.308 54.840 0.134 0.000 0.763 81 L CB -0.757 41.385 42.059 0.137 0.000 0.908 81 L HN 0.283 nan 8.230 nan 0.000 0.437 82 S N -0.219 115.463 115.700 -0.030 0.000 2.356 82 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 82 S C 1.997 176.589 174.600 -0.013 0.000 1.032 82 S CA 1.282 59.368 58.200 -0.190 0.000 1.005 82 S CB -0.101 62.584 63.200 -0.860 0.000 0.867 82 S HN 0.167 nan 8.310 nan 0.000 0.449 83 V N 2.290 122.283 119.914 0.131 0.000 2.287 83 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 83 V C 2.424 178.633 176.094 0.191 0.000 1.053 83 V CA 1.937 64.401 62.300 0.273 0.000 1.027 83 V CB -0.724 31.314 31.823 0.358 0.000 0.646 83 V HN 0.475 nan 8.190 nan 0.000 0.447 84 L N -0.825 120.489 121.223 0.151 0.000 2.046 84 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 84 L C 2.525 179.494 176.870 0.165 0.000 1.077 84 L CA 2.224 57.172 54.840 0.179 0.000 0.747 84 L CB -0.829 41.358 42.059 0.215 0.000 0.896 84 L HN 0.477 nan 8.230 nan 0.000 0.432 85 H N 0.172 119.162 119.070 -0.134 0.000 2.321 85 H HA -0.167 4.388 4.556 -0.001 0.000 0.300 85 H C 2.413 177.575 175.328 -0.277 0.000 1.087 85 H CA 1.346 56.983 56.048 -0.685 0.000 1.319 85 H CB 0.190 29.528 29.762 -0.707 0.000 1.379 85 H HN 0.210 nan 8.280 nan 0.000 0.501 86 L N 0.398 121.595 121.223 -0.043 0.000 2.083 86 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 86 L C 2.153 179.100 176.870 0.130 0.000 1.083 86 L CA 0.772 55.608 54.840 -0.007 0.000 0.752 86 L CB -0.099 41.981 42.059 0.034 0.000 0.899 86 L HN 0.357 nan 8.230 nan 0.000 0.433 87 L N -0.959 120.354 121.223 0.151 0.000 2.591 87 L HA 0.028 4.367 4.340 -0.001 0.000 0.228 87 L C 0.673 177.606 176.870 0.105 0.000 1.133 87 L CA 0.107 55.030 54.840 0.137 0.000 0.880 87 L CB -0.131 41.987 42.059 0.098 0.000 1.033 87 L HN 0.270 nan 8.230 nan 0.000 0.450 88 E N 0.667 120.925 120.200 0.097 0.000 2.637 88 E HA -0.214 4.135 4.350 -0.001 0.000 0.265 88 E C -0.129 176.526 176.600 0.092 0.000 1.073 88 E CA -0.119 56.337 56.400 0.092 0.000 0.778 88 E CB -0.467 29.305 29.700 0.120 0.000 1.362 88 E HN 0.211 nan 8.360 nan 0.000 0.413 89 I N 1.365 122.002 120.570 0.112 0.000 2.436 89 I HA -0.004 4.166 4.170 -0.001 0.000 0.289 89 I C 1.939 178.140 176.117 0.140 0.000 1.083 89 I CA 1.154 62.511 61.300 0.094 0.000 1.372 89 I CB 0.610 38.655 38.000 0.074 0.000 1.408 89 I HN 0.200 nan 8.210 nan 0.000 0.516 90 T N 1.778 116.378 114.554 0.076 0.000 2.990 90 T HA 0.194 4.543 4.350 -0.001 0.000 0.250 90 T C 0.592 175.278 174.700 -0.023 0.000 1.041 90 T CA -0.079 62.055 62.100 0.058 0.000 1.010 90 T CB 0.284 69.167 68.868 0.025 0.000 1.003 90 T HN 0.469 nan 8.240 nan 0.000 0.499 91 N N 1.939 120.622 118.700 -0.028 0.000 2.576 91 N HA 0.536 5.276 4.740 -0.001 0.000 0.269 91 N C -1.160 174.319 175.510 -0.052 0.000 1.058 91 N CA -0.271 52.748 53.050 -0.051 0.000 0.860 91 N CB 2.537 41.000 38.487 -0.040 0.000 1.249 91 N HN 0.442 nan 8.380 nan 0.000 0.525 92 V N -1.110 118.756 119.914 -0.080 0.000 3.204 92 V HA 0.656 4.776 4.120 -0.001 0.000 0.298 92 V C -0.631 175.408 176.094 -0.091 0.000 1.328 92 V CA -0.623 61.635 62.300 -0.070 0.000 1.035 92 V CB 2.079 33.852 31.823 -0.083 0.000 1.095 92 V HN 0.306 nan 8.190 nan 0.000 0.442 93 T N 3.687 118.226 114.554 -0.024 0.000 2.786 93 T HA 0.646 4.995 4.350 -0.001 0.000 0.283 93 T C -0.235 174.466 174.700 0.001 0.000 0.992 93 T CA -0.044 62.064 62.100 0.014 0.000 0.954 93 T CB 0.851 69.793 68.868 0.123 0.000 0.934 93 T HN 0.658 nan 8.240 nan 0.000 0.440 94 I N 3.382 123.877 120.570 -0.124 0.000 2.276 94 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 94 I C 0.806 176.997 176.117 0.123 0.000 1.109 94 I CA -0.421 60.823 61.300 -0.093 0.000 1.229 94 I CB 0.305 38.086 38.000 -0.364 0.000 1.452 94 I HN 0.515 nan 8.210 nan 0.000 0.497 95 E N 4.501 124.812 120.200 0.186 0.000 2.417 95 E HA 0.179 4.528 4.350 -0.001 0.000 0.261 95 E C -0.833 175.884 176.600 0.195 0.000 1.000 95 E CA -0.020 56.543 56.400 0.272 0.000 0.919 95 E CB 1.183 31.065 29.700 0.303 0.000 0.955 95 E HN 0.292 nan 8.360 nan 0.000 0.455 96 V N 6.063 126.079 119.914 0.171 0.000 2.409 96 V HA 0.277 4.397 4.120 -0.001 0.000 0.291 96 V C -0.013 176.109 176.094 0.046 0.000 1.020 96 V CA -0.562 61.796 62.300 0.097 0.000 0.848 96 V CB 1.346 33.213 31.823 0.073 0.000 0.990 96 V HN 0.579 nan 8.190 nan 0.000 0.430 97 I N 5.283 125.876 120.570 0.038 0.000 2.313 97 I HA 0.708 4.878 4.170 -0.001 0.000 0.286 97 I C 0.845 176.954 176.117 -0.014 0.000 1.091 97 I CA 0.366 61.684 61.300 0.030 0.000 1.216 97 I CB 0.568 38.609 38.000 0.068 0.000 1.434 97 I HN 0.906 nan 8.210 nan 0.000 0.487 98 G N 4.560 113.347 108.800 -0.022 0.000 2.340 98 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.282 98 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.282 98 G C -0.483 174.386 174.900 -0.051 0.000 1.312 98 G CA -0.693 44.386 45.100 -0.036 0.000 0.942 98 G HN 0.368 nan 8.290 nan 0.000 0.495 99 N N 0.661 119.328 118.700 -0.055 0.000 2.187 99 N HA 0.208 4.947 4.740 -0.001 0.000 0.212 99 N C 0.107 175.570 175.510 -0.079 0.000 1.152 99 N CA 0.705 53.714 53.050 -0.069 0.000 0.872 99 N CB 1.917 40.369 38.487 -0.058 0.000 1.025 99 N HN 0.777 nan 8.380 nan 0.000 0.514 100 E N 0.373 120.529 120.200 -0.073 0.000 2.388 100 E HA 0.213 4.562 4.350 -0.001 0.000 0.280 100 E C -1.209 175.359 176.600 -0.054 0.000 1.019 100 E CA -0.636 55.722 56.400 -0.070 0.000 0.806 100 E CB 1.566 31.242 29.700 -0.041 0.000 1.246 100 E HN -0.238 nan 8.360 nan 0.000 0.443 101 I N 2.910 123.456 120.570 -0.040 0.000 2.588 101 I HA 0.215 4.385 4.170 -0.001 0.000 0.283 101 I C -2.064 174.083 176.117 0.051 0.000 1.119 101 I CA -2.257 59.061 61.300 0.030 0.000 1.419 101 I CB -0.056 37.980 38.000 0.060 0.000 1.394 101 I HN 0.419 nan 8.210 nan 0.000 0.562 102 P HA 0.060 nan 4.420 nan 0.000 0.268 102 P C 0.841 178.190 177.300 0.080 0.000 1.204 102 P CA -0.022 63.112 63.100 0.056 0.000 0.768 102 P CB 0.762 32.509 31.700 0.079 0.000 0.842 103 I N 4.646 125.229 120.570 0.021 0.000 2.761 103 I HA -0.104 4.065 4.170 -0.001 0.000 0.261 103 I C 1.178 177.289 176.117 -0.011 0.000 1.198 103 I CA 1.067 62.384 61.300 0.028 0.000 1.482 103 I CB -0.610 37.378 38.000 -0.020 0.000 1.100 103 I HN 0.375 nan 8.210 nan 0.000 0.445 104 L N -0.172 121.027 121.223 -0.041 0.000 6.223 104 L HA -0.419 3.920 4.340 -0.001 0.000 0.053 104 L C 1.199 178.038 176.870 -0.051 0.000 2.244 104 L CA 1.592 56.390 54.840 -0.069 0.000 1.647 104 L CB -1.614 40.324 42.059 -0.202 0.000 2.769 104 L HN 0.401 nan 8.230 nan 0.000 1.016 105 D N 0.923 121.286 120.400 -0.062 0.000 2.328 105 D HA 0.158 4.798 4.640 -0.001 0.000 0.226 105 D C 1.257 177.519 176.300 -0.063 0.000 1.066 105 D CA 0.977 54.948 54.000 -0.048 0.000 0.861 105 D CB 0.677 41.458 40.800 -0.030 0.000 0.912 105 D HN 0.954 nan 8.370 nan 0.000 0.521 106 G N 0.019 108.792 108.800 -0.044 0.000 2.194 106 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 106 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 106 G C 0.462 175.324 174.900 -0.063 0.000 0.987 106 G CA 0.529 45.616 45.100 -0.022 0.000 0.635 106 G HN 0.833 nan 8.290 nan 0.000 0.520 107 S N -1.326 114.298 115.700 -0.128 0.000 2.786 107 S HA 0.750 5.220 4.470 -0.001 0.000 0.302 107 S C 1.142 175.593 174.600 -0.248 0.000 1.080 107 S CA 0.412 58.446 58.200 -0.277 0.000 0.925 107 S CB 1.530 64.582 63.200 -0.247 0.000 1.325 107 S HN 1.460 nan 8.310 nan 0.000 0.576 108 G N -0.880 107.705 108.800 -0.358 0.000 3.453 108 G HA2 0.124 4.084 3.960 -0.001 0.000 0.263 108 G HA3 0.124 4.084 3.960 -0.001 0.000 0.263 108 G C 0.789 175.744 174.900 0.093 0.000 1.060 108 G CA -0.394 44.724 45.100 0.030 0.000 0.793 108 G HN 0.695 nan 8.290 nan 0.000 0.532 109 W N 1.167 122.378 121.300 -0.147 0.000 2.317 109 W HA -0.160 4.500 4.660 -0.000 0.000 0.318 109 W C 1.727 178.286 176.519 0.066 0.000 1.227 109 W CA 1.650 58.982 57.345 -0.021 0.000 1.269 109 W CB 0.066 29.488 29.460 -0.064 0.000 1.155 109 W HN 0.421 nan 8.180 nan 0.000 0.484 110 E N -0.304 119.801 120.200 -0.158 0.000 2.077 110 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 110 E C 2.246 178.829 176.600 -0.029 0.000 0.989 110 E CA 1.871 58.157 56.400 -0.190 0.000 0.800 110 E CB -0.862 28.779 29.700 -0.098 0.000 0.746 110 E HN 0.311 nan 8.360 nan 0.000 0.452 111 F N -0.609 119.256 119.950 -0.143 0.000 2.075 111 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 111 F C 2.435 178.213 175.800 -0.038 0.000 1.113 111 F CA 0.871 58.721 58.000 -0.250 0.000 1.218 111 F CB -0.478 38.382 39.000 -0.233 0.000 0.984 111 F HN 0.160 nan 8.300 nan 0.000 0.472 112 Y N 1.589 121.934 120.300 0.075 0.000 2.081 112 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 112 Y C 2.465 178.279 175.900 -0.143 0.000 1.163 112 Y CA 1.810 59.901 58.100 -0.013 0.000 1.135 112 Y CB -0.509 37.947 38.460 -0.007 0.000 0.970 112 Y HN -0.015 nan 8.280 nan 0.000 0.498 113 E N 0.082 120.052 120.200 -0.384 0.000 2.051 113 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 113 E C 2.400 178.858 176.600 -0.237 0.000 0.991 113 E CA 1.175 57.289 56.400 -0.477 0.000 0.799 113 E CB -0.781 28.493 29.700 -0.711 0.000 0.748 113 E HN 0.567 nan 8.360 nan 0.000 0.449 114 A N 1.350 124.129 122.820 -0.068 0.000 1.841 114 A HA -0.140 4.179 4.320 -0.001 0.000 0.214 114 A C 2.383 179.977 177.584 0.016 0.000 1.195 114 A CA 1.301 53.361 52.037 0.038 0.000 0.611 114 A CB -0.786 18.366 19.000 0.252 0.000 0.835 114 A HN 0.166 nan 8.150 nan 0.000 0.443 115 I N -0.940 119.667 120.570 0.062 0.000 2.208 115 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 115 I C 2.708 178.774 176.117 -0.084 0.000 1.097 115 I CA 1.727 63.035 61.300 0.015 0.000 1.363 115 I CB -0.399 37.626 38.000 0.041 0.000 1.051 115 I HN 0.378 nan 8.210 nan 0.000 0.413 116 R N 2.224 122.595 120.500 -0.215 0.000 2.119 116 R HA -0.217 4.123 4.340 -0.001 0.000 0.246 116 R C 1.689 177.898 176.300 -0.153 0.000 1.146 116 R CA 1.947 57.879 56.100 -0.280 0.000 0.962 116 R CB -0.155 29.814 30.300 -0.553 0.000 0.863 116 R HN 0.433 nan 8.270 nan 0.000 0.442 117 K N -0.317 120.008 120.400 -0.125 0.000 2.596 117 K HA 0.165 4.485 4.320 -0.001 0.000 0.211 117 K C -0.369 176.202 176.600 -0.049 0.000 1.046 117 K CA -0.158 56.084 56.287 -0.074 0.000 1.202 117 K CB 0.166 32.626 32.500 -0.066 0.000 0.925 117 K HN 0.055 nan 8.250 nan 0.000 0.486 121 L N 5.594 126.818 121.223 0.001 0.000 2.372 121 L HA 0.565 4.904 4.340 -0.001 0.000 0.273 121 L C -0.688 176.186 176.870 0.007 0.000 0.989 121 L CA -0.035 54.806 54.840 0.002 0.000 0.841 121 L CB 1.181 43.239 42.059 -0.001 0.000 1.225 121 L HN 0.465 nan 8.230 nan 0.000 0.414 122 N N 3.069 121.776 118.700 0.010 0.000 2.479 122 N HA 0.360 5.100 4.740 -0.001 0.000 0.257 122 N C -0.620 174.896 175.510 0.010 0.000 1.232 122 N CA -0.007 53.052 53.050 0.014 0.000 0.920 122 N CB 0.602 39.101 38.487 0.020 0.000 1.105 122 N HN 0.650 nan 8.380 nan 0.000 0.444 123 Q N 0.274 120.080 119.800 0.009 0.000 2.814 123 Q HA 0.426 4.765 4.340 -0.001 0.000 0.283 123 Q C -0.656 175.348 176.000 0.007 0.000 1.071 123 Q CA -0.934 54.872 55.803 0.004 0.000 0.849 123 Q CB 1.029 29.766 28.738 -0.002 0.000 1.437 123 Q HN 0.481 nan 8.270 nan 0.000 0.492 124 N N 1.570 120.272 118.700 0.003 0.000 3.209 124 N HA 0.182 4.921 4.740 -0.001 0.000 0.309 124 N C -1.007 174.506 175.510 0.005 0.000 1.384 124 N CA 0.111 53.164 53.050 0.005 0.000 1.173 124 N CB 0.162 38.651 38.487 0.003 0.000 1.460 124 N HN 0.357 nan 8.380 nan 0.000 0.534 125 R N 0.437 120.941 120.500 0.007 0.000 2.579 125 R HA 0.096 4.436 4.340 -0.001 0.000 0.260 125 R C -1.360 174.946 176.300 0.010 0.000 1.103 125 R CA -0.606 55.498 56.100 0.006 0.000 0.942 125 R CB 1.648 31.946 30.300 -0.004 0.000 1.251 125 R HN 0.024 nan 8.270 nan 0.000 0.450 126 E N 3.777 123.990 120.200 0.020 0.000 2.338 126 E HA 0.163 4.512 4.350 -0.001 0.000 0.272 126 E C -0.462 176.141 176.600 0.004 0.000 1.029 126 E CA -0.180 56.242 56.400 0.037 0.000 0.872 126 E CB 0.653 30.390 29.700 0.061 0.000 1.015 126 E HN 0.446 nan 8.360 nan 0.000 0.417 127 I N 3.510 124.058 120.570 -0.038 0.000 2.648 127 I HA -0.017 4.153 4.170 -0.001 0.000 0.284 127 I C 0.523 176.545 176.117 -0.159 0.000 1.153 127 I CA 0.498 61.662 61.300 -0.225 0.000 1.426 127 I CB 0.518 38.131 38.000 -0.644 0.000 1.381 127 I HN 0.534 nan 8.210 nan 0.000 0.571 128 D N 7.484 127.812 120.400 -0.121 0.000 2.518 128 D HA 0.127 4.767 4.640 -0.001 0.000 0.230 128 D C -0.565 175.759 176.300 0.040 0.000 1.138 128 D CA -0.423 53.587 54.000 0.016 0.000 0.964 128 D CB 0.191 41.007 40.800 0.027 0.000 1.011 128 D HN 0.189 nan 8.370 nan 0.000 0.517 129 Y N 1.238 121.602 120.300 0.106 0.000 2.550 129 Y HA 0.045 4.595 4.550 -0.001 0.000 0.343 129 Y C 0.619 176.620 175.900 0.168 0.000 1.245 129 Y CA -0.172 58.022 58.100 0.155 0.000 1.462 129 Y CB 0.356 38.903 38.460 0.145 0.000 1.340 129 Y HN 0.257 nan 8.280 nan 0.000 0.604 130 F N 2.884 123.003 119.950 0.282 0.000 2.421 130 F HA 0.484 5.011 4.527 -0.001 0.000 0.358 130 F C -0.785 175.150 175.800 0.225 0.000 1.115 130 F CA -0.707 57.420 58.000 0.212 0.000 1.160 130 F CB 0.191 39.309 39.000 0.196 0.000 1.123 130 F HN 0.103 nan 8.300 nan 0.000 0.508 131 V N 7.345 127.163 119.914 -0.159 0.000 2.384 131 V HA 0.213 4.333 4.120 -0.001 0.000 0.287 131 V C -0.275 175.758 176.094 -0.101 0.000 1.020 131 V CA -1.010 61.280 62.300 -0.017 0.000 0.850 131 V CB 1.360 33.169 31.823 -0.023 0.000 0.987 131 V HN 0.514 nan 8.190 nan 0.000 0.436 132 V N 5.384 125.361 119.914 0.105 0.000 2.458 132 V HA 0.042 4.162 4.120 -0.001 0.000 0.287 132 V C 1.190 177.280 176.094 -0.007 0.000 1.009 132 V CA 0.468 62.824 62.300 0.093 0.000 1.091 132 V CB 0.240 32.094 31.823 0.051 0.000 0.960 132 V HN 1.009 nan 8.190 nan 0.000 0.476 133 E N 3.271 123.456 120.200 -0.026 0.000 2.140 133 E HA 0.037 4.387 4.350 -0.001 0.000 0.191 133 E C 0.445 177.032 176.600 -0.021 0.000 0.973 133 E CA 0.508 56.887 56.400 -0.035 0.000 0.829 133 E CB 0.407 30.079 29.700 -0.048 0.000 0.781 133 E HN 0.941 nan 8.360 nan 0.000 0.466 134 E N 0.429 120.625 120.200 -0.008 0.000 2.393 134 E HA 0.412 4.761 4.350 -0.001 0.000 0.273 134 E C -2.902 173.694 176.600 -0.008 0.000 0.918 134 E CA -2.746 53.649 56.400 -0.009 0.000 0.773 134 E CB 1.638 31.336 29.700 -0.002 0.000 1.275 134 E HN -0.283 nan 8.360 nan 0.000 0.451 135 P HA 0.121 nan 4.420 nan 0.000 0.267 135 P C -0.814 176.488 177.300 0.003 0.000 1.200 135 P CA 0.195 63.284 63.100 -0.017 0.000 0.772 135 P CB 0.437 32.125 31.700 -0.019 0.000 0.855 136 I N 1.881 122.458 120.570 0.012 0.000 2.842 136 I HA 0.459 4.628 4.170 -0.001 0.000 0.297 136 I C -1.748 174.399 176.117 0.050 0.000 1.380 136 I CA -0.790 60.531 61.300 0.035 0.000 1.018 136 I CB 1.432 39.464 38.000 0.054 0.000 1.311 136 I HN 0.169 nan 8.210 nan 0.000 0.439 137 I N 6.979 127.581 120.570 0.054 0.000 2.686 137 I HA 0.555 4.725 4.170 -0.001 0.000 0.295 137 I C -0.999 175.156 176.117 0.064 0.000 1.114 137 I CA -0.968 60.373 61.300 0.068 0.000 1.038 137 I CB 2.189 40.223 38.000 0.057 0.000 1.238 137 I HN 0.345 nan 8.210 nan 0.000 0.420 138 V N 1.331 121.291 119.914 0.076 0.000 2.656 138 V HA 0.691 4.811 4.120 -0.001 0.000 0.307 138 V C -0.808 175.324 176.094 0.064 0.000 1.051 138 V CA -0.427 61.910 62.300 0.061 0.000 0.893 138 V CB 1.855 33.713 31.823 0.058 0.000 0.999 138 V HN 0.813 nan 8.190 nan 0.000 0.426 139 E N 2.115 122.346 120.200 0.051 0.000 2.359 139 E HA 0.679 5.029 4.350 -0.001 0.000 0.266 139 E C -1.637 174.986 176.600 0.039 0.000 0.920 139 E CA -0.709 55.723 56.400 0.054 0.000 0.788 139 E CB 2.497 32.229 29.700 0.054 0.000 1.279 139 E HN 0.864 nan 8.360 nan 0.000 0.438 140 D N 1.817 122.240 120.400 0.039 0.000 2.296 140 D HA 0.030 4.669 4.640 -0.001 0.000 0.224 140 D C -1.318 174.995 176.300 0.023 0.000 1.324 140 D CA -0.144 53.870 54.000 0.024 0.000 0.940 140 D CB 0.485 41.293 40.800 0.014 0.000 1.492 140 D HN 0.626 nan 8.370 nan 0.000 0.531 141 E N 1.534 121.749 120.200 0.025 0.000 2.202 141 E HA -0.224 4.126 4.350 -0.001 0.000 0.169 141 E C 1.018 177.637 176.600 0.031 0.000 1.536 141 E CA 0.987 57.401 56.400 0.023 0.000 0.664 141 E CB -1.063 28.644 29.700 0.012 0.000 1.064 141 E HN 0.908 nan 8.360 nan 0.000 0.327 142 G N 0.995 109.831 108.800 0.061 0.000 2.579 142 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.222 142 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.222 142 G C 0.384 175.365 174.900 0.134 0.000 1.201 142 G CA 0.178 45.341 45.100 0.105 0.000 0.710 142 G HN 0.388 nan 8.290 nan 0.000 0.516 143 R N 0.450 120.972 120.500 0.038 0.000 2.590 143 R HA 0.671 5.010 4.340 -0.001 0.000 0.274 143 R C -0.055 176.299 176.300 0.090 0.000 1.061 143 R CA 0.458 56.560 56.100 0.003 0.000 1.081 143 R CB 0.954 31.234 30.300 -0.034 0.000 0.984 143 R HN 0.572 nan 8.270 nan 0.000 0.448 144 L N 3.095 124.389 121.223 0.118 0.000 2.549 144 L HA 0.531 4.870 4.340 -0.001 0.000 0.259 144 L C -1.642 175.298 176.870 0.117 0.000 0.934 144 L CA -0.598 54.328 54.840 0.145 0.000 0.865 144 L CB 1.659 43.848 42.059 0.216 0.000 1.352 144 L HN 0.601 nan 8.230 nan 0.000 0.410 145 I N 4.214 124.854 120.570 0.117 0.000 2.498 145 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 145 I C -0.943 175.282 176.117 0.181 0.000 1.032 145 I CA -0.644 60.736 61.300 0.133 0.000 1.073 145 I CB 2.171 40.247 38.000 0.127 0.000 1.251 145 I HN 0.531 nan 8.210 nan 0.000 0.426 146 K N 5.082 125.625 120.400 0.238 0.000 2.324 146 K HA 0.871 5.191 4.320 -0.001 0.000 0.253 146 K C -1.559 175.128 176.600 0.144 0.000 0.932 146 K CA -0.444 55.956 56.287 0.188 0.000 0.799 146 K CB 2.268 34.887 32.500 0.198 0.000 1.154 146 K HN 0.745 nan 8.250 nan 0.000 0.425 147 A N 3.516 126.352 122.820 0.028 0.000 2.414 147 A HA 0.582 4.901 4.320 -0.001 0.000 0.306 147 A C -1.486 175.987 177.584 -0.186 0.000 1.054 147 A CA -0.683 51.224 52.037 -0.217 0.000 0.724 147 A CB 1.145 20.030 19.000 -0.192 0.000 1.267 147 A HN 0.899 nan 8.150 nan 0.000 0.418 148 E N 1.470 121.506 120.200 -0.273 0.000 2.412 148 E HA 0.584 4.934 4.350 -0.001 0.000 0.279 148 E C -3.105 173.397 176.600 -0.164 0.000 0.984 148 E CA -2.250 54.058 56.400 -0.154 0.000 0.788 148 E CB 1.510 31.153 29.700 -0.095 0.000 1.277 148 E HN 0.251 nan 8.360 nan 0.000 0.455 149 P HA 0.007 nan 4.420 nan 0.000 0.266 149 P C -0.854 176.410 177.300 -0.060 0.000 1.193 149 P CA 0.331 63.392 63.100 -0.065 0.000 0.770 149 P CB 0.617 32.291 31.700 -0.044 0.000 0.836 150 S N 1.107 116.785 115.700 -0.037 0.000 2.556 150 S HA 0.158 4.627 4.470 -0.001 0.000 0.280 150 S C 0.101 174.693 174.600 -0.014 0.000 1.141 150 S CA -0.665 57.520 58.200 -0.024 0.000 0.883 150 S CB 0.627 63.818 63.200 -0.016 0.000 1.103 150 S HN 0.279 nan 8.310 nan 0.000 0.453 151 D N 1.997 122.382 120.400 -0.025 0.000 2.312 151 D HA 0.074 4.713 4.640 -0.001 0.000 0.211 151 D C 1.069 177.340 176.300 -0.049 0.000 0.964 151 D CA 1.343 55.318 54.000 -0.042 0.000 0.877 151 D CB 0.154 40.927 40.800 -0.044 0.000 0.924 151 D HN 0.751 nan 8.370 nan 0.000 0.515 152 T N -1.957 112.587 114.554 -0.016 0.000 2.887 152 T HA 0.471 4.821 4.350 -0.001 0.000 0.292 152 T C -0.490 174.258 174.700 0.079 0.000 1.087 152 T CA -1.050 61.051 62.100 0.003 0.000 1.009 152 T CB 2.211 71.068 68.868 -0.017 0.000 1.203 152 T HN -0.141 nan 8.240 nan 0.000 0.518 153 L N 1.445 122.748 121.223 0.132 0.000 2.283 153 L HA 0.562 4.901 4.340 -0.001 0.000 0.287 153 L C -0.021 177.007 176.870 0.263 0.000 1.073 153 L CA 0.106 55.100 54.840 0.257 0.000 0.822 153 L CB -0.083 42.136 42.059 0.267 0.000 1.186 153 L HN 0.898 nan 8.230 nan 0.000 0.436 154 E N 4.101 124.475 120.200 0.289 0.000 2.218 154 E HA 0.569 4.919 4.350 -0.001 0.000 0.263 154 E C -1.855 174.974 176.600 0.381 0.000 0.879 154 E CA -0.684 55.854 56.400 0.230 0.000 0.762 154 E CB 1.687 31.445 29.700 0.096 0.000 1.166 154 E HN 0.467 nan 8.360 nan 0.000 0.415 155 V N 3.781 123.947 119.914 0.420 0.000 2.483 155 V HA 0.405 4.525 4.120 -0.001 0.000 0.297 155 V C -0.345 175.948 176.094 0.332 0.000 1.027 155 V CA -0.615 61.922 62.300 0.395 0.000 0.855 155 V CB 1.946 33.956 31.823 0.311 0.000 0.995 155 V HN 0.721 nan 8.190 nan 0.000 0.424 156 T N 4.618 119.353 114.554 0.302 0.000 2.807 156 T HA 0.577 4.926 4.350 -0.001 0.000 0.279 156 T C -1.372 173.461 174.700 0.222 0.000 0.993 156 T CA -0.319 61.943 62.100 0.271 0.000 0.970 156 T CB 1.181 70.228 68.868 0.298 0.000 0.950 156 T HN 0.558 nan 8.240 nan 0.000 0.441 157 Y N 1.937 122.316 120.300 0.132 0.000 2.376 157 Y HA 0.514 5.063 4.550 -0.001 0.000 0.340 157 Y C -0.272 175.680 175.900 0.088 0.000 0.965 157 Y CA -0.823 57.303 58.100 0.043 0.000 1.078 157 Y CB 1.376 39.900 38.460 0.106 0.000 1.193 157 Y HN 0.586 nan 8.280 nan 0.000 0.452 158 E N 4.034 123.990 120.200 -0.407 0.000 2.185 158 E HA 0.497 4.846 4.350 -0.001 0.000 0.261 158 E C -0.869 175.602 176.600 -0.215 0.000 0.879 158 E CA -0.735 55.645 56.400 -0.033 0.000 0.756 158 E CB 1.041 30.879 29.700 0.231 0.000 1.152 158 E HN 0.923 nan 8.360 nan 0.000 0.416 159 G N 2.916 111.765 108.800 0.081 0.000 2.389 159 G HA2 0.317 4.276 3.960 -0.001 0.000 0.328 159 G HA3 0.317 4.276 3.960 -0.001 0.000 0.328 159 G C -0.926 173.806 174.900 -0.279 0.000 1.133 159 G CA -0.441 44.561 45.100 -0.163 0.000 0.891 159 G HN 0.536 nan 8.290 nan 0.000 0.485 160 E N 1.585 121.396 120.200 -0.648 0.000 2.402 160 E HA 0.391 4.740 4.350 -0.001 0.000 0.244 160 E C -1.310 174.995 176.600 -0.491 0.000 0.945 160 E CA -0.580 55.629 56.400 -0.318 0.000 0.774 160 E CB 0.617 30.241 29.700 -0.127 0.000 1.296 160 E HN 0.251 nan 8.360 nan 0.000 0.414 161 F N 2.074 122.041 119.950 0.028 0.000 2.397 161 F HA 0.391 4.918 4.527 -0.001 0.000 0.331 161 F C 1.096 176.861 175.800 -0.058 0.000 1.090 161 F CA -0.898 57.093 58.000 -0.014 0.000 1.065 161 F CB 1.304 40.293 39.000 -0.018 0.000 1.184 161 F HN 0.234 nan 8.300 nan 0.000 0.499 162 K N 2.673 123.107 120.400 0.056 0.000 3.173 162 K HA 0.136 4.456 4.320 -0.001 0.000 0.255 162 K C -0.495 176.077 176.600 -0.047 0.000 1.235 162 K CA -0.187 56.074 56.287 -0.044 0.000 1.250 162 K CB -0.668 31.734 32.500 -0.163 0.000 1.382 162 K HN 0.669 nan 8.250 nan 0.000 0.421 168 L N 1.932 122.926 121.223 -0.382 0.000 2.127 168 L HA 0.147 4.486 4.340 -0.001 0.000 0.211 168 L C 2.138 179.085 176.870 0.129 0.000 1.089 168 L CA 1.811 56.562 54.840 -0.149 0.000 0.757 168 L CB -1.387 40.378 42.059 -0.491 0.000 0.899 168 L HN 0.746 nan 8.230 nan 0.000 0.434 169 G N -0.140 108.762 108.800 0.170 0.000 2.583 169 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.292 169 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.292 169 G C 0.214 175.273 174.900 0.266 0.000 1.203 169 G CA 0.343 45.561 45.100 0.196 0.000 0.987 169 G HN 0.338 nan 8.290 nan 0.000 0.554 170 R N 1.411 122.036 120.500 0.209 0.000 2.246 170 R HA 0.495 4.835 4.340 -0.001 0.000 0.332 170 R C -0.356 176.083 176.300 0.231 0.000 0.974 170 R CA -0.173 56.054 56.100 0.211 0.000 0.837 170 R CB 0.466 30.864 30.300 0.164 0.000 1.145 170 R HN 0.633 nan 8.270 nan 0.000 0.467 171 Q N 3.131 123.108 119.800 0.296 0.000 2.413 171 Q HA 0.423 4.763 4.340 -0.001 0.000 0.276 171 Q C -1.177 175.007 176.000 0.307 0.000 1.099 171 Q CA -1.077 54.894 55.803 0.281 0.000 0.814 171 Q CB 3.141 32.047 28.738 0.280 0.000 1.379 171 Q HN 0.507 nan 8.270 nan 0.000 0.436 172 K N 0.523 121.093 120.400 0.284 0.000 2.502 172 K HA 0.705 5.024 4.320 -0.001 0.000 0.257 172 K C -1.730 175.074 176.600 0.340 0.000 0.938 172 K CA -0.739 55.732 56.287 0.307 0.000 0.819 172 K CB 2.051 34.702 32.500 0.252 0.000 1.333 172 K HN 0.536 nan 8.250 nan 0.000 0.434 173 F N 0.696 120.763 119.950 0.195 0.000 2.591 173 F HA 0.463 4.990 4.527 -0.001 0.000 0.309 173 F C -1.514 174.387 175.800 0.168 0.000 1.098 173 F CA -0.199 57.889 58.000 0.147 0.000 0.937 173 F CB 2.762 41.830 39.000 0.113 0.000 1.250 173 F HN 0.600 nan 8.300 nan 0.000 0.447 174 T N 6.475 120.613 114.554 -0.694 0.000 2.812 174 T HA 0.408 4.758 4.350 -0.001 0.000 0.282 174 T C -1.065 173.369 174.700 -0.444 0.000 0.990 174 T CA -0.275 61.626 62.100 -0.332 0.000 0.960 174 T CB 0.883 69.631 68.868 -0.201 0.000 0.948 174 T HN 0.483 nan 8.240 nan 0.000 0.438 180 E N 1.783 121.574 120.200 -0.681 0.000 2.765 180 E HA 0.357 4.707 4.350 -0.001 0.000 0.256 180 E C 1.275 177.775 176.600 -0.168 0.000 0.935 180 E CA 1.858 58.119 56.400 -0.233 0.000 0.954 180 E CB 0.432 30.114 29.700 -0.031 0.000 0.908 180 E HN 1.815 nan 8.360 nan 0.000 0.500 181 G N 3.706 112.507 108.800 0.001 0.000 2.238 181 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 181 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 181 G C 0.505 175.447 174.900 0.070 0.000 0.996 181 G CA -0.188 44.936 45.100 0.040 0.000 0.632 181 G HN 0.516 nan 8.290 nan 0.000 0.503 182 N N 1.166 119.885 118.700 0.033 0.000 2.320 182 N HA 0.367 5.107 4.740 -0.001 0.000 0.237 182 N C 1.377 177.107 175.510 0.367 0.000 1.129 182 N CA 0.447 53.578 53.050 0.135 0.000 0.854 182 N CB 0.497 38.999 38.487 0.025 0.000 1.083 182 N HN 0.461 nan 8.380 nan 0.000 0.504 183 E N 1.077 121.528 120.200 0.419 0.000 2.086 183 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 183 E C 1.114 177.713 176.600 -0.003 0.000 1.012 183 E CA 1.261 57.816 56.400 0.258 0.000 0.812 183 E CB -0.117 29.698 29.700 0.193 0.000 0.743 183 E HN 0.484 nan 8.360 nan 0.000 0.453 184 E N 0.330 120.544 120.200 0.023 0.000 2.463 184 E HA -0.174 4.176 4.350 -0.001 0.000 0.201 184 E C 1.200 177.805 176.600 0.008 0.000 1.045 184 E CA 0.528 56.927 56.400 -0.002 0.000 0.872 184 E CB -0.069 29.721 29.700 0.150 0.000 0.797 184 E HN 0.445 nan 8.360 nan 0.000 0.538 185 E N 0.028 120.249 120.200 0.035 0.000 2.447 185 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 185 E C 1.929 178.371 176.600 -0.264 0.000 1.028 185 E CA 0.440 56.807 56.400 -0.054 0.000 0.876 185 E CB 0.260 30.045 29.700 0.143 0.000 0.885 185 E HN 0.429 nan 8.360 nan 0.000 0.500 186 I N -2.608 117.865 120.570 -0.163 0.000 4.456 186 I HA 0.068 4.238 4.170 -0.001 0.000 0.329 186 I C 1.851 177.743 176.117 -0.375 0.000 1.313 186 I CA -0.038 61.107 61.300 -0.258 0.000 1.205 186 I CB 0.333 38.279 38.000 -0.090 0.000 1.179 186 I HN -0.142 nan 8.210 nan 0.000 0.419 187 V N -0.738 118.974 119.914 -0.338 0.000 3.305 187 V HA 0.109 4.228 4.120 -0.001 0.000 0.269 187 V C 1.715 177.621 176.094 -0.313 0.000 1.157 187 V CA 1.041 63.069 62.300 -0.453 0.000 1.157 187 V CB -0.614 30.983 31.823 -0.376 0.000 0.772 187 V HN 0.495 nan 8.190 nan 0.000 0.498 188 L N 0.491 121.595 121.223 -0.198 0.000 2.638 188 L HA 0.571 4.910 4.340 -0.001 0.000 0.232 188 L C 1.598 178.405 176.870 -0.105 0.000 1.099 188 L CA 0.397 55.162 54.840 -0.126 0.000 0.883 188 L CB -0.056 41.927 42.059 -0.128 0.000 1.136 188 L HN 0.277 nan 8.230 nan 0.000 0.492 189 A N 1.274 124.027 122.820 -0.112 0.000 2.491 189 A HA 0.321 4.641 4.320 -0.001 0.000 0.261 189 A C 0.238 177.801 177.584 -0.035 0.000 1.101 189 A CA 0.016 52.038 52.037 -0.024 0.000 0.772 189 A CB -0.042 18.910 19.000 -0.080 0.000 1.043 189 A HN 0.267 nan 8.150 nan 0.000 0.501 190 R N 0.947 121.393 120.500 -0.090 0.000 2.543 190 R HA 0.460 4.799 4.340 -0.001 0.000 0.268 190 R C 0.714 176.692 176.300 -0.537 0.000 1.067 190 R CA 0.058 56.029 56.100 -0.216 0.000 1.142 190 R CB 0.637 30.837 30.300 -0.167 0.000 1.110 190 R HN 0.801 nan 8.270 nan 0.000 0.549 191 T N -0.344 113.789 114.554 -0.701 0.000 2.918 191 T HA 0.337 4.687 4.350 -0.001 0.000 0.302 191 T C -0.141 174.360 174.700 -0.331 0.000 1.045 191 T CA -0.495 61.133 62.100 -0.788 0.000 1.114 191 T CB 0.189 68.857 68.868 -0.333 0.000 0.965 191 T HN 0.437 nan 8.240 nan 0.000 0.540 192 F N -0.045 119.664 119.950 -0.401 0.000 2.593 192 F HA 0.925 5.452 4.527 -0.001 0.000 0.320 192 F C -0.585 174.942 175.800 -0.454 0.000 1.060 192 F CA -1.564 56.194 58.000 -0.402 0.000 0.940 192 F CB 1.305 40.038 39.000 -0.445 0.000 1.268 192 F HN 0.904 nan 8.300 nan 0.000 0.475 193 A N 1.465 124.009 122.820 -0.461 0.000 2.574 193 A HA 0.752 5.071 4.320 -0.001 0.000 0.297 193 A C -1.999 175.177 177.584 -0.681 0.000 1.062 193 A CA -0.757 50.929 52.037 -0.585 0.000 0.686 193 A CB 0.890 19.668 19.000 -0.369 0.000 1.285 193 A HN 0.714 nan 8.150 nan 0.000 0.403 194 F N 1.286 120.997 119.950 -0.398 0.000 2.404 194 F HA 0.301 4.827 4.527 -0.001 0.000 0.339 194 F C 1.497 176.936 175.800 -0.600 0.000 1.105 194 F CA -0.160 57.401 58.000 -0.733 0.000 1.087 194 F CB 1.467 39.424 39.000 -1.737 0.000 1.143 194 F HN 0.816 nan 8.300 nan 0.000 0.491 195 D N 1.046 121.335 120.400 -0.184 0.000 2.190 195 D HA -0.288 4.351 4.640 -0.001 0.000 0.200 195 D C 1.580 177.901 176.300 0.034 0.000 0.992 195 D CA 1.337 55.285 54.000 -0.086 0.000 0.854 195 D CB -0.953 39.870 40.800 0.037 0.000 0.936 195 D HN 0.722 nan 8.370 nan 0.000 0.462 196 W N 1.638 123.039 121.300 0.169 0.000 2.825 196 W HA 0.173 4.833 4.660 -0.001 0.000 0.243 196 W C 0.954 177.549 176.519 0.127 0.000 1.293 196 W CA 0.490 57.911 57.345 0.127 0.000 1.403 196 W CB -0.668 28.858 29.460 0.109 0.000 1.134 196 W HN 0.224 nan 8.180 nan 0.000 0.666 197 E N -0.203 119.984 120.200 -0.021 0.000 2.526 197 E HA 0.050 4.400 4.350 -0.001 0.000 0.208 197 E C 1.711 178.339 176.600 0.047 0.000 0.997 197 E CA -0.135 56.319 56.400 0.091 0.000 0.961 197 E CB -0.305 29.430 29.700 0.058 0.000 1.030 197 E HN 0.180 nan 8.360 nan 0.000 0.483 198 I N 2.204 122.763 120.570 -0.019 0.000 2.226 198 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 198 I C 2.051 178.160 176.117 -0.014 0.000 1.100 198 I CA 1.497 62.765 61.300 -0.053 0.000 1.374 198 I CB -0.930 37.019 38.000 -0.085 0.000 1.057 198 I HN 0.234 nan 8.210 nan 0.000 0.413 199 E N -0.227 119.997 120.200 0.041 0.000 2.077 199 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 199 E C 2.134 178.770 176.600 0.060 0.000 0.989 199 E CA 1.357 57.785 56.400 0.048 0.000 0.800 199 E CB -0.306 29.440 29.700 0.077 0.000 0.746 199 E HN 0.563 nan 8.360 nan 0.000 0.452 200 H N 1.154 120.237 119.070 0.021 0.000 2.270 200 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 200 H C 1.964 177.280 175.328 -0.020 0.000 1.077 200 H CA 1.914 57.977 56.048 0.025 0.000 1.294 200 H CB -0.333 29.466 29.762 0.061 0.000 1.371 200 H HN 0.043 nan 8.280 nan 0.000 0.491 201 I N 0.471 120.874 120.570 -0.278 0.000 2.151 201 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 201 I C 2.399 178.365 176.117 -0.251 0.000 1.080 201 I CA 1.553 62.620 61.300 -0.389 0.000 1.339 201 I CB -0.333 37.497 38.000 -0.283 0.000 1.039 201 I HN 0.274 nan 8.210 nan 0.000 0.409 202 K N 0.688 121.000 120.400 -0.147 0.000 2.057 202 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 202 K C 2.115 178.658 176.600 -0.095 0.000 1.049 202 K CA 1.237 57.468 56.287 -0.094 0.000 0.931 202 K CB -0.390 32.075 32.500 -0.059 0.000 0.714 202 K HN 0.095 nan 8.250 nan 0.000 0.440 203 K N 1.307 121.649 120.400 -0.097 0.000 2.063 203 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 203 K C 1.617 178.162 176.600 -0.092 0.000 1.048 203 K CA 1.022 57.269 56.287 -0.067 0.000 0.928 203 K CB -0.247 32.241 32.500 -0.020 0.000 0.713 203 K HN 0.114 nan 8.250 nan 0.000 0.442 204 V N -2.317 117.489 119.914 -0.180 0.000 3.544 204 V HA 0.333 4.452 4.120 -0.001 0.000 0.304 204 V C 0.941 176.967 176.094 -0.113 0.000 1.256 204 V CA 0.445 62.657 62.300 -0.146 0.000 1.232 204 V CB -0.821 30.874 31.823 -0.214 0.000 1.065 204 V HN 0.392 nan 8.190 nan 0.000 0.423 205 G N 0.055 108.797 108.800 -0.097 0.000 2.184 205 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 205 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 205 G C -0.014 174.836 174.900 -0.083 0.000 0.975 205 G CA 0.760 45.811 45.100 -0.081 0.000 0.642 205 G HN 0.602 nan 8.290 nan 0.000 0.536 206 L N -1.284 119.880 121.223 -0.098 0.000 2.421 206 L HA 0.691 5.030 4.340 -0.001 0.000 0.267 206 L C 1.992 178.902 176.870 0.066 0.000 1.036 206 L CA -0.325 54.490 54.840 -0.041 0.000 0.829 206 L CB 0.714 42.661 42.059 -0.187 0.000 1.437 206 L HN 0.867 nan 8.230 nan 0.000 0.488 207 G N -0.260 108.728 108.800 0.314 0.000 2.200 207 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.267 207 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.267 207 G C 0.921 175.814 174.900 -0.012 0.000 0.993 207 G CA 0.937 46.081 45.100 0.073 0.000 0.701 207 G HN 0.709 nan 8.290 nan 0.000 0.524 208 K N -0.280 120.125 120.400 0.009 0.000 2.360 208 K HA 0.006 4.325 4.320 -0.001 0.000 0.201 208 K C 2.238 178.821 176.600 -0.027 0.000 1.046 208 K CA 1.058 57.336 56.287 -0.014 0.000 0.940 208 K CB -0.051 32.446 32.500 -0.005 0.000 0.748 208 K HN 0.441 nan 8.250 nan 0.000 0.465 209 G N 0.793 109.567 108.800 -0.044 0.000 3.453 209 G HA2 0.149 4.109 3.960 -0.001 0.000 0.263 209 G HA3 0.149 4.109 3.960 -0.001 0.000 0.263 209 G C 0.278 175.132 174.900 -0.077 0.000 1.060 209 G CA -0.273 44.797 45.100 -0.051 0.000 0.793 209 G HN 0.225 nan 8.290 nan 0.000 0.532 210 G N 0.436 109.178 108.800 -0.097 0.000 2.467 210 G HA2 0.489 4.448 3.960 -0.001 0.000 0.257 210 G HA3 0.489 4.448 3.960 -0.001 0.000 0.257 210 G C 0.047 174.893 174.900 -0.090 0.000 1.227 210 G CA 0.660 45.692 45.100 -0.114 0.000 0.835 210 G HN 0.987 nan 8.290 nan 0.000 0.556 211 S N 0.466 116.112 115.700 -0.090 0.000 2.611 211 S HA 0.273 4.743 4.470 -0.001 0.000 0.268 211 S C 0.662 175.217 174.600 -0.075 0.000 1.156 211 S CA -0.849 57.306 58.200 -0.074 0.000 0.817 211 S CB 0.681 63.850 63.200 -0.052 0.000 1.122 211 S HN 0.383 nan 8.310 nan 0.000 0.466 212 L N 0.835 122.021 121.223 -0.061 0.000 2.450 212 L HA 0.038 4.377 4.340 -0.001 0.000 0.224 212 L C 2.177 179.018 176.870 -0.048 0.000 1.149 212 L CA 0.899 55.709 54.840 -0.050 0.000 0.816 212 L CB -0.514 41.530 42.059 -0.025 0.000 0.932 212 L HN 0.703 nan 8.230 nan 0.000 0.449 213 K N 0.532 120.904 120.400 -0.046 0.000 2.365 213 K HA -0.038 4.282 4.320 -0.001 0.000 0.197 213 K C 0.988 177.558 176.600 -0.051 0.000 1.042 213 K CA 1.082 57.344 56.287 -0.042 0.000 0.987 213 K CB 0.093 32.575 32.500 -0.029 0.000 0.779 213 K HN 0.452 nan 8.250 nan 0.000 0.484 214 N N -1.166 117.497 118.700 -0.063 0.000 2.118 214 N HA 0.015 4.754 4.740 -0.001 0.000 0.226 214 N C -0.688 174.765 175.510 -0.094 0.000 1.305 214 N CA -0.250 52.758 53.050 -0.070 0.000 0.890 214 N CB 1.009 39.459 38.487 -0.062 0.000 1.118 214 N HN -0.265 nan 8.380 nan 0.000 0.511 215 T N 0.712 115.204 114.554 -0.103 0.000 2.933 215 T HA 0.373 4.723 4.350 -0.001 0.000 0.305 215 T C -1.511 173.122 174.700 -0.111 0.000 1.092 215 T CA -0.611 61.411 62.100 -0.130 0.000 1.008 215 T CB 2.169 70.945 68.868 -0.154 0.000 1.102 215 T HN 0.094 nan 8.240 nan 0.000 0.469 216 L N 4.098 125.255 121.223 -0.109 0.000 2.261 216 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 216 L C -0.813 176.009 176.870 -0.080 0.000 1.059 216 L CA -0.252 54.546 54.840 -0.070 0.000 0.816 216 L CB 0.333 42.358 42.059 -0.057 0.000 1.191 216 L HN 0.478 nan 8.230 nan 0.000 0.431 217 V N 6.945 126.834 119.914 -0.042 0.000 2.364 217 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 217 V C 0.201 176.390 176.094 0.158 0.000 1.036 217 V CA -0.481 61.787 62.300 -0.053 0.000 0.880 217 V CB 1.006 32.734 31.823 -0.158 0.000 0.991 217 V HN 0.578 nan 8.190 nan 0.000 0.460 218 L N 4.447 125.723 121.223 0.089 0.000 2.334 218 L HA 0.837 5.177 4.340 -0.001 0.000 0.276 218 L C 0.781 177.914 176.870 0.438 0.000 1.014 218 L CA -0.333 54.684 54.840 0.295 0.000 0.815 218 L CB 1.772 43.938 42.059 0.177 0.000 1.268 218 L HN 0.715 nan 8.230 nan 0.000 0.428 219 G N 0.341 109.466 108.800 0.542 0.000 2.705 219 G HA2 0.249 4.209 3.960 -0.001 0.000 0.299 219 G HA3 0.249 4.209 3.960 -0.001 0.000 0.299 219 G C 0.385 175.631 174.900 0.576 0.000 1.315 219 G CA -0.500 44.931 45.100 0.553 0.000 1.045 219 G HN 0.716 nan 8.290 nan 0.000 0.517 220 K N -0.797 119.936 120.400 0.554 0.000 2.211 220 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 220 K C 0.324 177.174 176.600 0.417 0.000 1.047 220 K CA 2.064 58.606 56.287 0.425 0.000 0.935 220 K CB 0.101 32.743 32.500 0.236 0.000 0.728 220 K HN 0.565 nan 8.250 nan 0.000 0.452 221 D N -1.225 119.435 120.400 0.433 0.000 2.848 221 D HA 0.048 4.688 4.640 -0.001 0.000 0.303 221 D C -1.017 175.350 176.300 0.113 0.000 1.665 221 D CA -0.540 53.705 54.000 0.408 0.000 0.807 221 D CB -0.289 40.626 40.800 0.192 0.000 1.288 221 D HN 0.257 nan 8.370 nan 0.000 0.441 222 K N -0.930 119.588 120.400 0.197 0.000 2.512 222 K HA 0.758 5.078 4.320 -0.001 0.000 0.263 222 K C -1.422 175.197 176.600 0.032 0.000 0.966 222 K CA -1.147 55.099 56.287 -0.068 0.000 0.851 222 K CB 2.507 34.868 32.500 -0.231 0.000 1.395 222 K HN -0.141 nan 8.250 nan 0.000 0.440 223 V N 3.034 122.881 119.914 -0.111 0.000 2.325 223 V HA 0.154 4.273 4.120 -0.001 0.000 0.280 223 V C -0.166 175.902 176.094 -0.042 0.000 1.016 223 V CA -0.656 61.656 62.300 0.020 0.000 0.818 223 V CB 0.318 32.140 31.823 -0.001 0.000 1.019 223 V HN 0.774 nan 8.190 nan 0.000 0.434 224 Y N 1.782 122.096 120.300 0.022 0.000 2.274 224 Y HA -0.104 4.445 4.550 -0.001 0.000 0.290 224 Y C 1.399 177.288 175.900 -0.020 0.000 1.145 224 Y CA 0.546 58.646 58.100 0.001 0.000 1.203 224 Y CB -0.350 38.111 38.460 0.002 0.000 0.984 224 Y HN 0.576 nan 8.280 nan 0.000 0.533 225 N N 2.885 121.661 118.700 0.126 0.000 2.411 225 N HA -0.039 4.700 4.740 -0.001 0.000 0.261 225 N C -1.636 173.877 175.510 0.005 0.000 1.248 225 N CA -0.577 52.497 53.050 0.041 0.000 0.885 225 N CB 0.240 38.729 38.487 0.002 0.000 1.062 225 N HN 0.106 nan 8.380 nan 0.000 0.471 226 P HA -0.221 nan 4.420 nan 0.000 0.218 226 P C 0.792 178.067 177.300 -0.042 0.000 1.148 226 P CA 1.269 64.355 63.100 -0.023 0.000 0.822 226 P CB 0.282 31.971 31.700 -0.018 0.000 0.784 227 E N 0.593 120.764 120.200 -0.049 0.000 2.347 227 E HA 0.013 4.362 4.350 -0.001 0.000 0.196 227 E C 1.177 177.728 176.600 -0.083 0.000 1.008 227 E CA 1.012 57.370 56.400 -0.070 0.000 0.852 227 E CB -0.961 28.690 29.700 -0.081 0.000 0.783 227 E HN 0.220 nan 8.360 nan 0.000 0.505 228 G N 1.249 110.007 108.800 -0.070 0.000 2.645 228 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.239 228 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.239 228 G C -0.350 174.496 174.900 -0.089 0.000 1.331 228 G CA -0.018 45.037 45.100 -0.075 0.000 0.890 228 G HN 0.233 nan 8.290 nan 0.000 0.572 229 L N 0.457 121.626 121.223 -0.089 0.000 2.395 229 L HA 0.392 4.732 4.340 -0.001 0.000 0.269 229 L C 2.036 178.787 176.870 -0.198 0.000 1.133 229 L CA -0.542 54.233 54.840 -0.108 0.000 0.812 229 L CB 1.122 43.149 42.059 -0.054 0.000 1.125 229 L HN 0.710 nan 8.230 nan 0.000 0.452 230 R N 1.580 121.898 120.500 -0.304 0.000 2.200 230 R HA 0.076 4.416 4.340 -0.001 0.000 0.208 230 R C -0.779 174.966 176.300 -0.925 0.000 1.033 230 R CA 0.829 56.552 56.100 -0.627 0.000 1.000 230 R CB 0.166 30.003 30.300 -0.772 0.000 0.906 230 R HN 0.447 nan 8.270 nan 0.000 0.462 231 Y N -0.785 119.449 120.300 -0.110 0.000 2.552 231 Y HA 0.047 4.597 4.550 -0.001 0.000 0.337 231 Y C 0.833 176.691 175.900 -0.070 0.000 1.094 231 Y CA -1.222 56.825 58.100 -0.090 0.000 1.028 231 Y CB 1.098 39.484 38.460 -0.123 0.000 1.321 231 Y HN -0.148 nan 8.280 nan 0.000 0.456 232 E N 0.878 121.148 120.200 0.117 0.000 2.209 232 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 232 E C -0.018 176.623 176.600 0.069 0.000 0.993 232 E CA 2.003 58.452 56.400 0.082 0.000 0.819 232 E CB -0.211 29.540 29.700 0.085 0.000 0.745 232 E HN 0.794 nan 8.360 nan 0.000 0.477 233 N N 0.525 119.265 118.700 0.068 0.000 2.328 233 N HA 0.017 4.756 4.740 -0.001 0.000 0.247 233 N C 1.043 176.502 175.510 -0.085 0.000 1.165 233 N CA 0.206 53.258 53.050 0.003 0.000 0.873 233 N CB 0.426 38.957 38.487 0.073 0.000 1.125 233 N HN 0.280 nan 8.380 nan 0.000 0.513 234 E N 1.023 121.205 120.200 -0.031 0.000 2.114 234 E HA -0.161 4.189 4.350 -0.001 0.000 0.199 234 E C -0.908 175.590 176.600 -0.170 0.000 1.008 234 E CA 1.520 57.909 56.400 -0.019 0.000 0.810 234 E CB -0.475 29.253 29.700 0.046 0.000 0.739 234 E HN 0.297 nan 8.360 nan 0.000 0.456 235 P HA -0.168 nan 4.420 nan 0.000 0.215 235 P C 1.623 178.751 177.300 -0.287 0.000 1.153 235 P CA 2.037 64.704 63.100 -0.722 0.000 0.853 235 P CB -0.132 30.671 31.700 -1.495 0.000 0.788 236 V N -2.522 117.313 119.914 -0.131 0.000 2.809 236 V HA -0.063 4.056 4.120 -0.001 0.000 0.256 236 V C 2.124 178.188 176.094 -0.051 0.000 1.080 236 V CA 1.232 63.559 62.300 0.045 0.000 1.102 236 V CB -1.228 30.797 31.823 0.336 0.000 0.705 236 V HN -0.026 nan 8.190 nan 0.000 0.475 237 R N -0.203 120.175 120.500 -0.202 0.000 2.092 237 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 237 R C 2.377 178.583 176.300 -0.157 0.000 1.119 237 R CA 1.817 57.676 56.100 -0.401 0.000 0.970 237 R CB -0.572 29.296 30.300 -0.719 0.000 0.864 237 R HN 0.700 nan 8.270 nan 0.000 0.440 238 H N 1.191 120.187 119.070 -0.123 0.000 2.357 238 H HA -0.020 4.536 4.556 -0.001 0.000 0.301 238 H C 1.785 177.148 175.328 0.059 0.000 1.082 238 H CA 1.440 57.502 56.048 0.023 0.000 1.342 238 H CB 0.272 30.111 29.762 0.128 0.000 1.389 238 H HN -0.143 nan 8.280 nan 0.000 0.511 239 K N 0.037 120.383 120.400 -0.089 0.000 2.057 239 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 239 K C 2.314 178.736 176.600 -0.297 0.000 1.049 239 K CA 1.052 57.101 56.287 -0.395 0.000 0.931 239 K CB -0.643 31.099 32.500 -1.263 0.000 0.714 239 K HN 0.230 nan 8.250 nan 0.000 0.440 240 V N 1.182 121.011 119.914 -0.141 0.000 2.295 240 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 240 V C 2.147 178.214 176.094 -0.045 0.000 1.049 240 V CA 1.704 64.022 62.300 0.030 0.000 1.024 240 V CB -0.551 31.398 31.823 0.210 0.000 0.648 240 V HN 0.137 nan 8.190 nan 0.000 0.447 241 F N 1.540 121.341 119.950 -0.249 0.000 2.091 241 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 241 F C 2.233 177.893 175.800 -0.234 0.000 1.103 241 F CA 2.169 59.991 58.000 -0.295 0.000 1.228 241 F CB -0.521 38.246 39.000 -0.387 0.000 0.984 241 F HN 0.229 nan 8.300 nan 0.000 0.477 242 D N 0.270 120.495 120.400 -0.292 0.000 2.104 242 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 242 D C 2.289 178.511 176.300 -0.130 0.000 0.994 242 D CA 1.425 55.314 54.000 -0.185 0.000 0.830 242 D CB -0.672 40.069 40.800 -0.097 0.000 0.959 242 D HN 0.327 nan 8.370 nan 0.000 0.452 243 L N 1.024 122.169 121.223 -0.129 0.000 2.083 243 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 243 L C 1.997 178.776 176.870 -0.150 0.000 1.083 243 L CA 1.212 55.995 54.840 -0.096 0.000 0.752 243 L CB -0.481 41.550 42.059 -0.046 0.000 0.899 243 L HN -0.020 nan 8.230 nan 0.000 0.433 244 I N -0.270 120.174 120.570 -0.210 0.000 2.226 244 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 244 I C 2.520 178.596 176.117 -0.068 0.000 1.100 244 I CA 1.393 62.556 61.300 -0.229 0.000 1.374 244 I CB -2.091 35.677 38.000 -0.387 0.000 1.057 244 I HN 0.396 nan 8.210 nan 0.000 0.413 245 G N 0.679 109.378 108.800 -0.169 0.000 2.402 245 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 245 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 245 G C 1.300 176.217 174.900 0.027 0.000 1.162 245 G CA 0.591 45.652 45.100 -0.065 0.000 0.777 245 G HN 0.298 nan 8.290 nan 0.000 0.539 246 D N 0.469 120.869 120.400 0.000 0.000 2.144 246 D HA -0.035 4.605 4.640 -0.001 0.000 0.200 246 D C 2.591 178.892 176.300 0.001 0.000 0.978 246 D CA 0.326 54.338 54.000 0.019 0.000 0.833 246 D CB -0.158 40.670 40.800 0.046 0.000 0.961 246 D HN 0.270 nan 8.370 nan 0.000 0.470 247 L N -0.077 121.131 121.223 -0.025 0.000 2.191 247 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 247 L C 2.252 179.119 176.870 -0.005 0.000 1.103 247 L CA 0.646 55.450 54.840 -0.059 0.000 0.769 247 L CB -0.317 41.660 42.059 -0.137 0.000 0.908 247 L HN 0.075 nan 8.230 nan 0.000 0.438 248 Y N 0.659 120.855 120.300 -0.174 0.000 2.574 248 Y HA -0.115 4.435 4.550 -0.001 0.000 0.294 248 Y C 2.106 177.892 175.900 -0.190 0.000 1.142 248 Y CA 0.604 58.483 58.100 -0.367 0.000 1.314 248 Y CB -0.394 37.864 38.460 -0.336 0.000 0.991 248 Y HN 0.148 nan 8.280 nan 0.000 0.555 249 L N -0.643 120.591 121.223 0.017 0.000 2.633 249 L HA -0.181 4.159 4.340 -0.001 0.000 0.235 249 L C 1.922 178.805 176.870 0.021 0.000 1.163 249 L CA 0.404 55.243 54.840 -0.001 0.000 0.859 249 L CB -0.404 41.685 42.059 0.050 0.000 0.973 249 L HN 0.166 nan 8.230 nan 0.000 0.451 250 L N -0.435 120.763 121.223 -0.041 0.000 2.551 250 L HA -0.020 4.320 4.340 -0.001 0.000 0.228 250 L C 1.698 178.560 176.870 -0.013 0.000 1.153 250 L CA 0.860 55.626 54.840 -0.124 0.000 0.851 250 L CB -0.299 41.445 42.059 -0.525 0.000 0.959 250 L HN 0.528 nan 8.230 nan 0.000 0.451 251 G N -0.734 108.049 108.800 -0.029 0.000 2.254 251 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.225 251 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.225 251 G C 0.215 175.114 174.900 -0.003 0.000 1.003 251 G CA 0.126 45.204 45.100 -0.036 0.000 0.622 251 G HN 0.451 nan 8.290 nan 0.000 0.507 252 S N -0.870 114.913 115.700 0.138 0.000 2.615 252 S HA 0.705 5.174 4.470 -0.001 0.000 0.269 252 S C -3.488 171.283 174.600 0.285 0.000 1.161 252 S CA -1.161 57.184 58.200 0.242 0.000 0.817 252 S CB 2.242 65.533 63.200 0.152 0.000 1.131 252 S HN 0.127 nan 8.310 nan 0.000 0.467 253 P HA 0.188 nan 4.420 nan 0.000 0.263 253 P C -0.887 176.694 177.300 0.469 0.000 1.175 253 P CA -0.042 63.154 63.100 0.161 0.000 0.761 253 P CB 0.282 32.074 31.700 0.153 0.000 0.794 254 V N 4.972 125.267 119.914 0.634 0.000 2.612 254 V HA 0.373 4.492 4.120 -0.001 0.000 0.301 254 V C 0.308 176.695 176.094 0.488 0.000 1.046 254 V CA -0.265 62.377 62.300 0.571 0.000 0.946 254 V CB 1.535 33.658 31.823 0.501 0.000 1.003 254 V HN 0.366 nan 8.190 nan 0.000 0.459 255 K N 3.035 123.690 120.400 0.425 0.000 2.535 255 K HA 0.773 5.092 4.320 -0.001 0.000 0.253 255 K C -0.105 176.650 176.600 0.259 0.000 0.953 255 K CA -0.168 56.269 56.287 0.250 0.000 0.863 255 K CB 1.652 34.199 32.500 0.078 0.000 1.111 255 K HN 1.051 nan 8.250 nan 0.000 0.431 256 G N 1.330 110.285 108.800 0.259 0.000 2.368 256 G HA2 0.194 4.154 3.960 -0.001 0.000 0.293 256 G HA3 0.194 4.154 3.960 -0.001 0.000 0.293 256 G C -1.726 173.157 174.900 -0.027 0.000 1.467 256 G CA -0.808 44.313 45.100 0.036 0.000 0.804 256 G HN 0.252 nan 8.290 nan 0.000 0.535 257 K N 0.460 120.695 120.400 -0.274 0.000 2.293 257 K HA 0.675 4.995 4.320 -0.001 0.000 0.267 257 K C -1.247 175.179 176.600 -0.290 0.000 1.010 257 K CA -0.593 55.625 56.287 -0.114 0.000 0.875 257 K CB 0.550 33.014 32.500 -0.059 0.000 1.106 257 K HN 0.237 nan 8.250 nan 0.000 0.450 258 F N 3.370 123.409 119.950 0.147 0.000 2.508 258 F HA 0.355 4.882 4.527 -0.001 0.000 0.325 258 F C -0.638 175.286 175.800 0.206 0.000 1.090 258 F CA -0.946 57.151 58.000 0.162 0.000 0.945 258 F CB 1.247 40.333 39.000 0.143 0.000 1.156 258 F HN 0.387 nan 8.300 nan 0.000 0.463 259 Y N 1.711 122.158 120.300 0.245 0.000 2.327 259 Y HA 0.545 5.094 4.550 -0.001 0.000 0.325 259 Y C -0.946 175.043 175.900 0.149 0.000 0.999 259 Y CA -0.710 57.488 58.100 0.164 0.000 1.195 259 Y CB 1.573 40.085 38.460 0.086 0.000 1.132 259 Y HN 0.537 nan 8.280 nan 0.000 0.455 260 S N 7.263 122.639 115.700 -0.541 0.000 2.456 260 S HA 0.515 4.984 4.470 -0.001 0.000 0.316 260 S C -1.624 172.433 174.600 -0.905 0.000 1.089 260 S CA -0.458 57.449 58.200 -0.487 0.000 1.101 260 S CB 0.216 63.343 63.200 -0.122 0.000 0.995 260 S HN 0.558 nan 8.310 nan 0.000 0.468 261 F N 6.113 125.619 119.950 -0.741 0.000 2.347 261 F HA 0.547 5.074 4.527 -0.001 0.000 0.366 261 F C 0.901 176.459 175.800 -0.402 0.000 1.107 261 F CA -0.626 57.028 58.000 -0.577 0.000 1.058 261 F CB 0.159 39.053 39.000 -0.176 0.000 1.236 261 F HN 0.924 nan 8.300 nan 0.000 0.456 262 R N 2.254 122.131 120.500 -1.038 0.000 3.951 262 R HA -0.178 4.161 4.340 -0.001 0.000 0.352 262 R C 0.719 176.892 176.300 -0.211 0.000 1.178 262 R CA 0.589 56.297 56.100 -0.652 0.000 0.949 262 R CB -2.061 27.737 30.300 -0.837 0.000 1.452 262 R HN 0.844 nan 8.270 nan 0.000 0.540 263 G N 0.018 108.741 108.800 -0.129 0.000 2.636 263 G HA2 0.476 4.435 3.960 -0.001 0.000 0.246 263 G HA3 0.476 4.435 3.960 -0.001 0.000 0.246 263 G C 0.436 175.427 174.900 0.152 0.000 1.216 263 G CA 0.318 45.459 45.100 0.068 0.000 0.854 263 G HN 0.279 nan 8.290 nan 0.000 0.572 264 G N -1.812 107.009 108.800 0.035 0.000 2.766 264 G HA2 0.453 4.413 3.960 -0.001 0.000 0.288 264 G HA3 0.453 4.413 3.960 -0.001 0.000 0.288 264 G C 0.478 175.328 174.900 -0.083 0.000 1.408 264 G CA -0.439 44.621 45.100 -0.066 0.000 0.852 264 G HN 0.500 nan 8.290 nan 0.000 0.487 265 H N -0.058 119.009 119.070 -0.006 0.000 2.390 265 H HA -0.119 4.437 4.556 -0.001 0.000 0.298 265 H C 2.768 178.070 175.328 -0.044 0.000 1.106 265 H CA 1.878 57.908 56.048 -0.029 0.000 1.297 265 H CB -0.267 29.467 29.762 -0.047 0.000 1.375 265 H HN 0.379 nan 8.280 nan 0.000 0.509 266 S N 0.204 115.936 115.700 0.054 0.000 2.370 266 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 266 S C 2.149 176.751 174.600 0.004 0.000 1.033 266 S CA 1.026 59.223 58.200 -0.006 0.000 1.011 266 S CB -0.255 62.918 63.200 -0.046 0.000 0.852 266 S HN 0.209 nan 8.310 nan 0.000 0.457 267 L N 2.213 123.443 121.223 0.010 0.000 2.131 267 L HA 0.125 4.465 4.340 -0.001 0.000 0.206 267 L C 1.768 178.655 176.870 0.029 0.000 1.087 267 L CA 1.505 56.355 54.840 0.018 0.000 0.767 267 L CB -0.961 41.110 42.059 0.021 0.000 0.917 267 L HN 0.212 nan 8.230 nan 0.000 0.441 268 N N -0.464 118.257 118.700 0.035 0.000 2.069 268 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 268 N C 1.889 177.411 175.510 0.021 0.000 1.031 268 N CA 1.804 54.874 53.050 0.034 0.000 0.852 268 N CB -0.688 37.824 38.487 0.043 0.000 1.018 268 N HN 0.241 nan 8.380 nan 0.000 0.423 269 V N 1.433 121.361 119.914 0.024 0.000 2.343 269 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 269 V C 2.415 178.499 176.094 -0.016 0.000 1.051 269 V CA 1.440 63.743 62.300 0.006 0.000 1.036 269 V CB -0.482 31.348 31.823 0.010 0.000 0.654 269 V HN 0.357 nan 8.190 nan 0.000 0.451 270 K N -0.047 120.349 120.400 -0.006 0.000 2.063 270 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 270 K C 2.167 178.761 176.600 -0.011 0.000 1.048 270 K CA 1.861 58.141 56.287 -0.011 0.000 0.928 270 K CB -0.253 32.248 32.500 0.001 0.000 0.713 270 K HN 0.366 nan 8.250 nan 0.000 0.442 271 L N 0.827 122.059 121.223 0.014 0.000 2.046 271 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 271 L C 1.985 178.858 176.870 0.006 0.000 1.077 271 L CA 1.385 56.250 54.840 0.041 0.000 0.747 271 L CB -0.404 41.711 42.059 0.093 0.000 0.896 271 L HN -0.005 nan 8.230 nan 0.000 0.432 272 V N 0.009 119.899 119.914 -0.039 0.000 2.287 272 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 272 V C 2.608 178.554 176.094 -0.247 0.000 1.053 272 V CA 2.293 64.520 62.300 -0.121 0.000 1.027 272 V CB -0.685 31.077 31.823 -0.101 0.000 0.646 272 V HN 0.487 nan 8.190 nan 0.000 0.447 273 K N -0.590 119.652 120.400 -0.263 0.000 2.211 273 K HA -0.196 4.124 4.320 -0.001 0.000 0.203 273 K C 2.149 178.636 176.600 -0.188 0.000 1.050 273 K CA 1.290 57.355 56.287 -0.370 0.000 0.945 273 K CB -0.091 32.278 32.500 -0.220 0.000 0.732 273 K HN 0.373 nan 8.250 nan 0.000 0.451 274 E N 1.039 121.188 120.200 -0.086 0.000 2.046 274 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 274 E C 1.751 178.365 176.600 0.024 0.000 0.982 274 E CA 0.869 57.260 56.400 -0.016 0.000 0.800 274 E CB -0.002 29.708 29.700 0.017 0.000 0.756 274 E HN 0.147 nan 8.360 nan 0.000 0.449 275 L N -0.281 120.969 121.223 0.045 0.000 2.056 275 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 275 L C 2.383 179.389 176.870 0.227 0.000 1.078 275 L CA 1.090 56.031 54.840 0.169 0.000 0.749 275 L CB -0.461 41.716 42.059 0.197 0.000 0.901 275 L HN 0.167 nan 8.230 nan 0.000 0.433 276 A N -0.095 122.752 122.820 0.045 0.000 1.877 276 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 276 A C 2.383 180.027 177.584 0.099 0.000 1.186 276 A CA 1.819 53.908 52.037 0.088 0.000 0.620 276 A CB -0.457 18.437 19.000 -0.177 0.000 0.822 276 A HN 0.280 nan 8.150 nan 0.000 0.443 277 K N 0.093 120.506 120.400 0.023 0.000 2.113 277 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 277 K C 0.805 177.441 176.600 0.060 0.000 1.047 277 K CA 1.540 57.848 56.287 0.035 0.000 0.928 277 K CB -0.160 32.346 32.500 0.009 0.000 0.716 277 K HN 0.388 nan 8.250 nan 0.000 0.446 278 K N 2.216 122.663 120.400 0.079 0.000 3.025 278 K HA -0.042 4.277 4.320 -0.001 0.000 0.260 278 K C -0.298 176.350 176.600 0.080 0.000 1.023 278 K CA 0.142 56.473 56.287 0.073 0.000 1.194 278 K CB -0.230 32.317 32.500 0.078 0.000 1.094 278 K HN 0.270 nan 8.250 nan 0.000 0.460 279 Q N 0.041 119.895 119.800 0.089 0.000 2.300 279 Q HA -0.284 4.056 4.340 -0.001 0.000 0.352 279 Q C -0.632 175.397 176.000 0.048 0.000 1.238 279 Q CA 1.152 57.005 55.803 0.084 0.000 1.080 279 Q CB -1.160 27.609 28.738 0.052 0.000 1.325 279 Q HN 0.337 nan 8.270 nan 0.000 0.423 280 K N 0.000 120.437 120.400 0.062 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 280 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 280 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543