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 3ekr_1_A DATA FIRST_RESID 10 DATA SEQUENCE QPMEEEEVET FAFQAEIAQL MSLIINTFYS NKEIFLRELI SNSSDALDKI DATA SEQUENCE RYESLTDPSK LDSGKELHIN LIPNKQDRTL TIVDTGIGMT KADLINNLGT DATA SEQUENCE IAKSGTKAFM EALQAGADIS MIGQFGVGFY SAYLVAEKVT VITKHNDDEQ DATA SEQUENCE YAWESSAGGS FTVRTDTGEP MGRGTKVILH LKEDQTEYLE ERRIKEIVKK DATA SEQUENCE HSQFIGYPIT LFVEKEL 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.001 176.000 0.001 0.000 1.003 10 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 10 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 11 P HA 0.127 nan 4.420 nan 0.000 0.271 11 P C 0.212 177.513 177.300 0.003 0.000 1.216 11 P CA 0.168 63.269 63.100 0.002 0.000 0.776 11 P CB 0.702 32.403 31.700 0.002 0.000 0.881 12 M N 0.377 119.979 119.600 0.003 0.000 2.080 12 M HA -0.118 4.363 4.480 0.001 0.000 0.260 12 M C 0.629 176.931 176.300 0.004 0.000 1.068 12 M CA 1.845 57.147 55.300 0.004 0.000 1.109 12 M CB -0.250 32.353 32.600 0.005 0.000 1.342 12 M HN 0.489 nan 8.290 nan 0.000 0.405 13 E N -0.502 119.701 120.200 0.005 0.000 2.367 13 E HA 0.429 4.780 4.350 0.001 0.000 0.273 13 E C -1.018 175.585 176.600 0.006 0.000 0.903 13 E CA -0.550 55.853 56.400 0.006 0.000 0.764 13 E CB 2.601 32.305 29.700 0.008 0.000 1.252 13 E HN 0.066 nan 8.360 nan 0.000 0.446 14 E N 2.116 122.320 120.200 0.007 0.000 2.291 14 E HA 0.183 4.533 4.350 0.001 0.000 0.276 14 E C -1.789 174.817 176.600 0.011 0.000 0.896 14 E CA -0.482 55.922 56.400 0.007 0.000 0.774 14 E CB 1.415 31.118 29.700 0.005 0.000 1.227 14 E HN 0.534 nan 8.360 nan 0.000 0.413 15 E N 3.389 123.597 120.200 0.014 0.000 2.292 15 E HA 0.337 4.688 4.350 0.001 0.000 0.272 15 E C -0.949 175.664 176.600 0.021 0.000 0.881 15 E CA -1.007 55.406 56.400 0.022 0.000 0.754 15 E CB 1.892 31.609 29.700 0.029 0.000 1.201 15 E HN 0.292 nan 8.360 nan 0.000 0.425 16 E N 1.883 122.099 120.200 0.027 0.000 2.344 16 E HA 0.224 4.575 4.350 0.001 0.000 0.270 16 E C -1.307 175.311 176.600 0.030 0.000 1.021 16 E CA -0.341 56.071 56.400 0.021 0.000 0.887 16 E CB 1.228 30.943 29.700 0.025 0.000 0.997 16 E HN 0.385 nan 8.360 nan 0.000 0.429 17 V N 4.848 124.765 119.914 0.005 0.000 2.448 17 V HA 0.338 4.459 4.120 0.001 0.000 0.295 17 V C -0.483 175.584 176.094 -0.045 0.000 1.025 17 V CA -0.770 61.531 62.300 0.002 0.000 0.859 17 V CB 1.711 33.528 31.823 -0.010 0.000 0.988 17 V HN 0.716 nan 8.190 nan 0.000 0.431 18 E N 1.928 122.105 120.200 -0.039 0.000 2.179 18 E HA 0.612 4.963 4.350 0.001 0.000 0.275 18 E C -0.724 175.722 176.600 -0.256 0.000 0.945 18 E CA -0.455 55.843 56.400 -0.171 0.000 0.792 18 E CB 1.889 31.528 29.700 -0.101 0.000 1.125 18 E HN 0.653 nan 8.360 nan 0.000 0.397 19 T N 2.792 117.075 114.554 -0.451 0.000 2.779 19 T HA 0.497 4.848 4.350 0.001 0.000 0.280 19 T C -0.986 173.253 174.700 -0.769 0.000 0.987 19 T CA -0.531 61.283 62.100 -0.476 0.000 0.966 19 T CB 0.241 68.913 68.868 -0.327 0.000 0.933 19 T HN 0.202 nan 8.240 nan 0.000 0.442 20 F N 1.476 120.949 119.950 -0.796 0.000 2.508 20 F HA 0.672 5.199 4.527 0.001 0.000 0.325 20 F C 0.550 175.904 175.800 -0.744 0.000 1.090 20 F CA -1.190 56.326 58.000 -0.808 0.000 0.945 20 F CB 1.328 39.642 39.000 -1.142 0.000 1.156 20 F HN 0.606 nan 8.300 nan 0.000 0.463 21 A N 2.695 125.396 122.820 -0.199 0.000 2.363 21 A HA 0.519 4.840 4.320 0.001 0.000 0.270 21 A C -0.744 176.881 177.584 0.068 0.000 1.121 21 A CA -0.338 51.654 52.037 -0.075 0.000 0.800 21 A CB -0.143 18.858 19.000 0.002 0.000 1.052 21 A HN 0.531 nan 8.150 nan 0.000 0.493 22 F N 1.378 121.471 119.950 0.238 0.000 2.563 22 F HA 0.079 4.607 4.527 0.001 0.000 0.363 22 F C 1.455 177.353 175.800 0.164 0.000 1.123 22 F CA 0.754 58.926 58.000 0.288 0.000 1.307 22 F CB 0.543 39.677 39.000 0.223 0.000 1.115 22 F HN 0.614 nan 8.300 nan 0.000 0.592 23 Q N 2.276 122.298 119.800 0.371 0.000 2.369 23 Q HA 0.006 4.347 4.340 0.001 0.000 0.295 23 Q C 1.019 177.113 176.000 0.156 0.000 1.075 23 Q CA 0.440 56.369 55.803 0.209 0.000 0.941 23 Q CB 1.081 29.921 28.738 0.169 0.000 1.260 23 Q HN 0.906 nan 8.270 nan 0.000 0.417 24 A N 4.297 127.175 122.820 0.098 0.000 1.883 24 A HA -0.231 4.090 4.320 0.001 0.000 0.217 24 A C 1.669 179.266 177.584 0.022 0.000 1.186 24 A CA 1.990 54.064 52.037 0.061 0.000 0.624 24 A CB -0.325 18.700 19.000 0.043 0.000 0.822 24 A HN 0.822 nan 8.150 nan 0.000 0.444 25 E N -0.011 120.196 120.200 0.011 0.000 2.106 25 E HA -0.073 4.277 4.350 0.001 0.000 0.192 25 E C 1.795 178.346 176.600 -0.082 0.000 0.984 25 E CA 0.907 57.292 56.400 -0.024 0.000 0.806 25 E CB -0.352 29.343 29.700 -0.008 0.000 0.750 25 E HN 0.714 nan 8.360 nan 0.000 0.458 26 I N 0.367 120.881 120.570 -0.094 0.000 2.252 26 I HA -0.261 3.910 4.170 0.001 0.000 0.245 26 I C 2.234 178.137 176.117 -0.357 0.000 1.102 26 I CA 1.015 62.149 61.300 -0.277 0.000 1.385 26 I CB -0.359 37.512 38.000 -0.214 0.000 1.064 26 I HN 0.089 nan 8.210 nan 0.000 0.414 27 A N 0.440 123.157 122.820 -0.172 0.000 1.933 27 A HA -0.252 4.068 4.320 0.001 0.000 0.218 27 A C 2.251 179.748 177.584 -0.146 0.000 1.175 27 A CA 1.561 53.507 52.037 -0.151 0.000 0.628 27 A CB -0.570 18.450 19.000 0.034 0.000 0.814 27 A HN 0.480 nan 8.150 nan 0.000 0.444 28 Q N -1.101 118.636 119.800 -0.105 0.000 2.050 28 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 28 Q C 2.104 178.038 176.000 -0.111 0.000 0.980 28 Q CA 1.410 57.161 55.803 -0.086 0.000 0.840 28 Q CB -0.372 28.328 28.738 -0.063 0.000 0.898 28 Q HN 0.577 nan 8.270 nan 0.000 0.424 29 L N 0.470 121.603 121.223 -0.150 0.000 2.046 29 L HA -0.167 4.174 4.340 0.001 0.000 0.208 29 L C 2.086 178.872 176.870 -0.140 0.000 1.077 29 L CA 1.787 56.547 54.840 -0.134 0.000 0.747 29 L CB -0.337 41.623 42.059 -0.163 0.000 0.896 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 M N -1.546 117.900 119.600 -0.258 0.000 2.159 30 M HA -0.194 4.287 4.480 0.001 0.000 0.263 30 M C 2.486 178.690 176.300 -0.160 0.000 1.063 30 M CA 1.861 57.001 55.300 -0.267 0.000 1.110 30 M CB -0.497 31.812 32.600 -0.485 0.000 1.374 30 M HN 0.449 nan 8.290 nan 0.000 0.411 31 S N 0.765 116.390 115.700 -0.125 0.000 2.368 31 S HA -0.123 4.348 4.470 0.001 0.000 0.224 31 S C 1.785 176.378 174.600 -0.012 0.000 1.029 31 S CA 0.978 59.142 58.200 -0.060 0.000 0.988 31 S CB -0.219 62.951 63.200 -0.050 0.000 0.838 31 S HN 0.370 nan 8.310 nan 0.000 0.462 32 L N 1.716 122.933 121.223 -0.011 0.000 2.012 32 L HA 0.025 4.366 4.340 0.001 0.000 0.210 32 L C 2.083 179.030 176.870 0.129 0.000 1.073 32 L CA 1.819 56.681 54.840 0.037 0.000 0.748 32 L CB -0.646 41.417 42.059 0.006 0.000 0.891 32 L HN 0.430 nan 8.230 nan 0.000 0.431 33 I N -1.012 119.621 120.570 0.106 0.000 2.202 33 I HA -0.277 3.894 4.170 0.001 0.000 0.242 33 I C 2.425 178.653 176.117 0.186 0.000 1.091 33 I CA 1.558 62.952 61.300 0.156 0.000 1.368 33 I CB -0.158 37.899 38.000 0.095 0.000 1.058 33 I HN 0.270 nan 8.210 nan 0.000 0.410 34 I N 0.594 121.237 120.570 0.122 0.000 2.928 34 I HA -0.172 3.998 4.170 0.001 0.000 0.266 34 I C 1.736 177.926 176.117 0.121 0.000 1.234 34 I CA 1.034 62.414 61.300 0.134 0.000 1.483 34 I CB -0.126 37.934 38.000 0.099 0.000 1.097 34 I HN 0.292 nan 8.210 nan 0.000 0.455 35 N N -0.239 118.524 118.700 0.106 0.000 2.414 35 N HA 0.073 4.814 4.740 0.001 0.000 0.177 35 N C 0.354 175.913 175.510 0.082 0.000 1.062 35 N CA 0.341 53.440 53.050 0.081 0.000 0.890 35 N CB 0.307 38.821 38.487 0.046 0.000 1.070 35 N HN 0.140 nan 8.380 nan 0.000 0.454 36 T N 1.282 115.894 114.554 0.097 0.000 2.897 36 T HA 0.179 4.530 4.350 0.001 0.000 0.294 36 T C -0.220 174.414 174.700 -0.110 0.000 1.004 36 T CA -0.444 61.626 62.100 -0.051 0.000 1.106 36 T CB 0.829 69.587 68.868 -0.185 0.000 0.949 36 T HN 0.016 nan 8.240 nan 0.000 0.520 37 F N 3.871 123.648 119.950 -0.288 0.000 2.467 37 F HA 0.443 4.971 4.527 0.001 0.000 0.362 37 F C -1.071 174.455 175.800 -0.457 0.000 1.090 37 F CA -0.395 57.478 58.000 -0.211 0.000 1.202 37 F CB 0.172 39.097 39.000 -0.126 0.000 1.113 37 F HN 0.481 nan 8.300 nan 0.000 0.541 38 Y N 3.082 122.897 120.300 -0.810 0.000 2.477 38 Y HA 0.223 4.774 4.550 0.001 0.000 0.347 38 Y C 0.941 176.267 175.900 -0.957 0.000 0.981 38 Y CA -0.552 57.119 58.100 -0.716 0.000 1.033 38 Y CB 2.124 40.419 38.460 -0.275 0.000 1.245 38 Y HN 0.568 nan 8.280 nan 0.000 0.455 39 S N -0.544 114.866 115.700 -0.484 0.000 2.528 39 S HA -0.057 4.414 4.470 0.001 0.000 0.219 39 S C 0.337 174.920 174.600 -0.028 0.000 0.985 39 S CA 0.427 58.489 58.200 -0.230 0.000 0.914 39 S CB -0.274 62.920 63.200 -0.010 0.000 0.776 39 S HN 0.737 nan 8.310 nan 0.000 0.526 40 N N 0.963 119.662 118.700 -0.002 0.000 2.660 40 N HA 0.272 5.013 4.740 0.001 0.000 0.316 40 N C 0.089 175.615 175.510 0.027 0.000 1.774 40 N CA -0.587 52.486 53.050 0.038 0.000 0.946 40 N CB 0.263 38.769 38.487 0.032 0.000 1.322 40 N HN 0.244 nan 8.380 nan 0.000 0.492 41 K N 0.608 121.049 120.400 0.069 0.000 2.362 41 K HA -0.158 4.162 4.320 0.001 0.000 0.200 41 K C 1.335 178.001 176.600 0.110 0.000 1.046 41 K CA 1.149 57.480 56.287 0.073 0.000 0.952 41 K CB 0.177 32.745 32.500 0.113 0.000 0.753 41 K HN 0.619 nan 8.250 nan 0.000 0.466 42 E N 1.563 121.839 120.200 0.126 0.000 2.333 42 E HA -0.189 4.162 4.350 0.001 0.000 0.198 42 E C 1.675 178.106 176.600 -0.283 0.000 1.007 42 E CA 0.983 57.391 56.400 0.013 0.000 0.845 42 E CB -0.675 29.148 29.700 0.206 0.000 0.766 42 E HN 0.459 nan 8.360 nan 0.000 0.507 43 I N -0.359 120.073 120.570 -0.230 0.000 2.916 43 I HA -0.086 4.085 4.170 0.001 0.000 0.267 43 I C 2.133 178.064 176.117 -0.309 0.000 1.263 43 I CA 0.523 61.609 61.300 -0.356 0.000 1.471 43 I CB -0.905 36.930 38.000 -0.276 0.000 1.089 43 I HN 0.148 nan 8.210 nan 0.000 0.468 44 F N 0.736 120.527 119.950 -0.265 0.000 2.161 44 F HA -0.139 4.389 4.527 0.002 0.000 0.300 44 F C 1.923 177.590 175.800 -0.223 0.000 1.089 44 F CA 1.338 59.183 58.000 -0.257 0.000 1.282 44 F CB -1.075 37.741 39.000 -0.307 0.000 1.010 44 F HN 0.180 nan 8.300 nan 0.000 0.485 45 L N 1.179 121.545 121.223 -1.428 0.000 2.109 45 L HA -0.009 4.332 4.340 0.001 0.000 0.207 45 L C 2.737 179.360 176.870 -0.412 0.000 1.086 45 L CA 1.602 55.860 54.840 -0.971 0.000 0.760 45 L CB -1.013 40.429 42.059 -1.028 0.000 0.910 45 L HN 0.306 nan 8.230 nan 0.000 0.437 46 R N -0.661 119.622 120.500 -0.362 0.000 2.091 46 R HA -0.163 4.178 4.340 0.001 0.000 0.238 46 R C 1.972 178.189 176.300 -0.138 0.000 1.136 46 R CA 1.539 57.523 56.100 -0.194 0.000 0.959 46 R CB -0.087 30.090 30.300 -0.206 0.000 0.856 46 R HN 0.380 nan 8.270 nan 0.000 0.437 47 E N 0.744 120.851 120.200 -0.155 0.000 2.106 47 E HA -0.155 4.196 4.350 0.001 0.000 0.192 47 E C 2.114 178.674 176.600 -0.066 0.000 0.984 47 E CA 0.936 57.278 56.400 -0.097 0.000 0.806 47 E CB -0.172 29.470 29.700 -0.097 0.000 0.750 47 E HN 0.426 nan 8.360 nan 0.000 0.458 48 L N 0.278 121.458 121.223 -0.072 0.000 2.109 48 L HA -0.053 4.288 4.340 0.001 0.000 0.207 48 L C 2.508 179.361 176.870 -0.028 0.000 1.086 48 L CA 0.651 55.473 54.840 -0.030 0.000 0.760 48 L CB -0.310 41.743 42.059 -0.010 0.000 0.910 48 L HN 0.075 nan 8.230 nan 0.000 0.437 49 I N -0.856 119.686 120.570 -0.047 0.000 2.315 49 I HA -0.289 3.881 4.170 0.001 0.000 0.248 49 I C 2.829 178.946 176.117 -0.001 0.000 1.117 49 I CA 1.185 62.472 61.300 -0.020 0.000 1.404 49 I CB -0.200 37.784 38.000 -0.027 0.000 1.071 49 I HN 0.219 nan 8.210 nan 0.000 0.419 50 S N 1.134 116.827 115.700 -0.011 0.000 2.368 50 S HA -0.195 4.276 4.470 0.001 0.000 0.225 50 S C 1.857 176.457 174.600 -0.001 0.000 1.030 50 S CA 1.782 59.984 58.200 0.004 0.000 0.999 50 S CB -0.263 62.931 63.200 -0.010 0.000 0.844 50 S HN 0.401 nan 8.310 nan 0.000 0.459 51 N N 1.352 120.042 118.700 -0.016 0.000 2.084 51 N HA -0.014 4.727 4.740 0.001 0.000 0.190 51 N C 1.985 177.472 175.510 -0.038 0.000 1.030 51 N CA 1.545 54.578 53.050 -0.028 0.000 0.849 51 N CB -0.915 37.558 38.487 -0.023 0.000 1.012 51 N HN 0.350 nan 8.380 nan 0.000 0.423 52 S N 0.016 115.695 115.700 -0.035 0.000 2.359 52 S HA -0.141 4.330 4.470 0.001 0.000 0.224 52 S C 2.091 176.640 174.600 -0.086 0.000 1.035 52 S CA 1.277 59.441 58.200 -0.061 0.000 1.018 52 S CB -0.484 62.691 63.200 -0.042 0.000 0.876 52 S HN 0.410 nan 8.310 nan 0.000 0.448 53 S N 1.305 116.995 115.700 -0.017 0.000 2.370 53 S HA -0.184 4.287 4.470 0.001 0.000 0.226 53 S C 1.477 176.105 174.600 0.048 0.000 1.033 53 S CA 1.606 59.843 58.200 0.062 0.000 1.011 53 S CB -0.596 62.712 63.200 0.179 0.000 0.852 53 S HN 0.409 nan 8.310 nan 0.000 0.457 54 D N 1.308 121.720 120.400 0.019 0.000 2.117 54 D HA 0.007 4.648 4.640 0.001 0.000 0.197 54 D C 2.192 178.476 176.300 -0.027 0.000 0.987 54 D CA 1.317 55.320 54.000 0.006 0.000 0.829 54 D CB -0.674 40.117 40.800 -0.015 0.000 0.961 54 D HN 0.500 nan 8.370 nan 0.000 0.460 55 A N 0.341 123.123 122.820 -0.063 0.000 1.969 55 A HA -0.076 4.245 4.320 0.001 0.000 0.218 55 A C 2.330 179.844 177.584 -0.115 0.000 1.169 55 A CA 0.764 52.752 52.037 -0.082 0.000 0.635 55 A CB -0.625 18.318 19.000 -0.096 0.000 0.810 55 A HN 0.196 nan 8.150 nan 0.000 0.445 56 L N -0.633 120.470 121.223 -0.200 0.000 2.109 56 L HA -0.144 4.197 4.340 0.001 0.000 0.207 56 L C 1.981 178.785 176.870 -0.110 0.000 1.086 56 L CA 1.148 55.786 54.840 -0.336 0.000 0.760 56 L CB -0.553 40.941 42.059 -0.941 0.000 0.910 56 L HN 0.246 nan 8.230 nan 0.000 0.437 57 D N 0.370 120.796 120.400 0.043 0.000 2.149 57 D HA -0.183 4.458 4.640 0.001 0.000 0.198 57 D C 2.174 178.539 176.300 0.108 0.000 0.990 57 D CA 1.216 55.310 54.000 0.156 0.000 0.839 57 D CB -0.010 40.869 40.800 0.132 0.000 0.948 57 D HN 0.285 nan 8.370 nan 0.000 0.460 58 K N -0.062 120.365 120.400 0.046 0.000 2.001 58 K HA -0.093 4.227 4.320 0.001 0.000 0.208 58 K C 2.149 178.799 176.600 0.084 0.000 1.048 58 K CA 0.475 56.795 56.287 0.055 0.000 0.932 58 K CB -0.156 32.349 32.500 0.009 0.000 0.715 58 K HN 0.064 nan 8.250 nan 0.000 0.437 59 I N 1.671 122.249 120.570 0.014 0.000 2.315 59 I HA -0.222 3.949 4.170 0.001 0.000 0.248 59 I C 2.361 178.491 176.117 0.022 0.000 1.117 59 I CA 1.278 62.572 61.300 -0.011 0.000 1.404 59 I CB -0.190 37.762 38.000 -0.079 0.000 1.071 59 I HN 0.040 nan 8.210 nan 0.000 0.419 60 R N -0.831 119.700 120.500 0.051 0.000 2.073 60 R HA -0.271 4.069 4.340 0.001 0.000 0.234 60 R C 2.510 178.858 176.300 0.080 0.000 1.134 60 R CA 2.038 58.182 56.100 0.074 0.000 0.952 60 R CB -0.784 29.600 30.300 0.140 0.000 0.850 60 R HN 0.484 nan 8.270 nan 0.000 0.433 61 Y N 1.575 121.885 120.300 0.017 0.000 2.114 61 Y HA -0.263 4.288 4.550 0.001 0.000 0.282 61 Y C 1.908 177.809 175.900 0.003 0.000 1.165 61 Y CA 2.270 60.377 58.100 0.011 0.000 1.148 61 Y CB -0.080 38.386 38.460 0.010 0.000 0.972 61 Y HN 0.217 nan 8.280 nan 0.000 0.504 62 E N -0.481 119.764 120.200 0.075 0.000 2.110 62 E HA -0.210 4.140 4.350 0.001 0.000 0.193 62 E C 2.281 178.824 176.600 -0.094 0.000 0.988 62 E CA 1.539 57.930 56.400 -0.014 0.000 0.804 62 E CB -0.275 29.458 29.700 0.054 0.000 0.745 62 E HN 0.610 nan 8.360 nan 0.000 0.458 63 S N 0.642 116.301 115.700 -0.067 0.000 2.481 63 S HA -0.039 4.432 4.470 0.001 0.000 0.231 63 S C 2.000 176.546 174.600 -0.090 0.000 0.996 63 S CA 0.294 58.456 58.200 -0.064 0.000 0.942 63 S CB -0.327 62.851 63.200 -0.038 0.000 0.768 63 S HN 0.170 nan 8.310 nan 0.000 0.520 64 L N 1.715 122.850 121.223 -0.147 0.000 2.083 64 L HA -0.075 4.265 4.340 0.001 0.000 0.209 64 L C 2.870 179.654 176.870 -0.143 0.000 1.083 64 L CA 1.716 56.462 54.840 -0.157 0.000 0.752 64 L CB -0.968 40.942 42.059 -0.249 0.000 0.899 64 L HN 0.646 nan 8.230 nan 0.000 0.433 65 T N -6.154 108.300 114.554 -0.166 0.000 3.010 65 T HA 0.072 4.423 4.350 0.001 0.000 0.257 65 T C 0.304 174.958 174.700 -0.077 0.000 1.020 65 T CA -0.217 61.812 62.100 -0.118 0.000 0.938 65 T CB 0.367 69.154 68.868 -0.135 0.000 1.049 65 T HN 0.010 nan 8.240 nan 0.000 0.522 66 D N 1.421 121.777 120.400 -0.073 0.000 2.472 66 D HA 0.359 5.000 4.640 0.001 0.000 0.248 66 D C -2.426 173.849 176.300 -0.042 0.000 1.271 66 D CA -2.151 51.821 54.000 -0.047 0.000 0.888 66 D CB 1.828 42.607 40.800 -0.036 0.000 1.337 66 D HN -0.102 nan 8.370 nan 0.000 0.526 67 P HA -0.125 nan 4.420 nan 0.000 0.219 67 P C 1.372 178.656 177.300 -0.027 0.000 1.146 67 P CA 0.923 64.004 63.100 -0.031 0.000 0.808 67 P CB 0.176 31.861 31.700 -0.026 0.000 0.779 68 S N -1.054 114.632 115.700 -0.024 0.000 2.507 68 S HA -0.084 4.387 4.470 0.001 0.000 0.235 68 S C 1.730 176.314 174.600 -0.027 0.000 0.988 68 S CA 0.705 58.893 58.200 -0.021 0.000 0.944 68 S CB -0.812 62.379 63.200 -0.015 0.000 0.762 68 S HN 0.032 nan 8.310 nan 0.000 0.526 69 K N 1.252 121.633 120.400 -0.032 0.000 2.280 69 K HA 0.153 4.474 4.320 0.001 0.000 0.202 69 K C 1.382 177.950 176.600 -0.053 0.000 1.047 69 K CA 0.687 56.948 56.287 -0.043 0.000 0.942 69 K CB -0.423 32.051 32.500 -0.043 0.000 0.739 69 K HN 0.510 nan 8.250 nan 0.000 0.457 70 L N 0.662 121.859 121.223 -0.043 0.000 2.653 70 L HA 0.039 4.380 4.340 0.001 0.000 0.231 70 L C 0.767 177.615 176.870 -0.037 0.000 1.153 70 L CA -0.167 54.646 54.840 -0.044 0.000 0.933 70 L CB 0.011 42.049 42.059 -0.034 0.000 1.175 70 L HN -0.099 nan 8.230 nan 0.000 0.473 71 D N 0.394 120.775 120.400 -0.033 0.000 2.221 71 D HA -0.151 4.490 4.640 0.001 0.000 0.204 71 D C 2.079 178.361 176.300 -0.029 0.000 0.982 71 D CA 1.509 55.494 54.000 -0.026 0.000 0.857 71 D CB 0.117 40.905 40.800 -0.021 0.000 0.934 71 D HN 0.321 nan 8.370 nan 0.000 0.475 72 S N -0.827 114.849 115.700 -0.041 0.000 2.631 72 S HA 0.400 4.871 4.470 0.001 0.000 0.217 72 S C 0.917 175.487 174.600 -0.051 0.000 0.958 72 S CA 0.107 58.280 58.200 -0.046 0.000 0.920 72 S CB 0.352 63.516 63.200 -0.059 0.000 0.776 72 S HN 0.273 nan 8.310 nan 0.000 0.517 73 G N 0.739 109.511 108.800 -0.047 0.000 2.760 73 G HA2 0.060 4.021 3.960 0.001 0.000 0.540 73 G HA3 0.060 4.021 3.960 0.001 0.000 0.540 73 G C -0.230 174.638 174.900 -0.054 0.000 1.476 73 G CA -0.813 44.258 45.100 -0.048 0.000 0.949 73 G HN 0.102 nan 8.290 nan 0.000 0.633 74 K N 0.213 120.594 120.400 -0.032 0.000 2.284 74 K HA 0.080 4.401 4.320 0.001 0.000 0.198 74 K C 0.788 177.376 176.600 -0.020 0.000 1.048 74 K CA 0.327 56.601 56.287 -0.022 0.000 0.987 74 K CB 0.452 32.950 32.500 -0.003 0.000 0.800 74 K HN 0.650 nan 8.250 nan 0.000 0.486 75 E N 1.781 121.969 120.200 -0.020 0.000 2.366 75 E HA 0.070 4.421 4.350 0.001 0.000 0.266 75 E C -0.702 175.801 176.600 -0.162 0.000 1.015 75 E CA 0.127 56.526 56.400 -0.003 0.000 0.906 75 E CB 0.587 30.357 29.700 0.117 0.000 0.979 75 E HN 0.098 nan 8.360 nan 0.000 0.443 76 L N 6.026 127.209 121.223 -0.066 0.000 2.295 76 L HA 0.418 4.758 4.340 0.001 0.000 0.281 76 L C 0.094 176.941 176.870 -0.039 0.000 1.018 76 L CA -0.535 54.215 54.840 -0.151 0.000 0.841 76 L CB 0.037 42.082 42.059 -0.023 0.000 1.218 76 L HN 0.640 nan 8.230 nan 0.000 0.424 77 H N 2.605 121.646 119.070 -0.048 0.000 2.948 77 H HA 0.642 5.199 4.556 0.001 0.000 0.315 77 H C -1.496 173.823 175.328 -0.015 0.000 1.360 77 H CA -1.073 54.988 56.048 0.020 0.000 1.125 77 H CB 2.195 32.000 29.762 0.071 0.000 1.844 77 H HN 0.305 nan 8.280 nan 0.000 0.529 78 I N 1.798 122.541 120.570 0.288 0.000 2.498 78 I HA 0.239 4.410 4.170 0.001 0.000 0.290 78 I C -1.011 175.223 176.117 0.195 0.000 1.032 78 I CA -0.846 60.564 61.300 0.183 0.000 1.073 78 I CB 1.924 39.985 38.000 0.102 0.000 1.251 78 I HN 0.399 nan 8.210 nan 0.000 0.426 79 N N 6.987 125.801 118.700 0.190 0.000 2.321 79 N HA 0.619 5.360 4.740 0.001 0.000 0.299 79 N C -1.123 174.484 175.510 0.162 0.000 1.048 79 N CA -0.501 52.681 53.050 0.219 0.000 0.836 79 N CB 2.424 41.041 38.487 0.216 0.000 1.269 79 N HN 0.418 nan 8.380 nan 0.000 0.486 80 L N 2.321 123.649 121.223 0.175 0.000 2.313 80 L HA 0.617 4.958 4.340 0.001 0.000 0.283 80 L C -0.200 176.766 176.870 0.160 0.000 1.013 80 L CA -0.561 54.355 54.840 0.125 0.000 0.816 80 L CB 1.202 43.310 42.059 0.082 0.000 1.236 80 L HN 0.362 nan 8.230 nan 0.000 0.419 81 I N 4.936 125.578 120.570 0.119 0.000 2.563 81 I HA 0.282 4.453 4.170 0.001 0.000 0.276 81 I C -2.371 173.792 176.117 0.077 0.000 1.074 81 I CA -1.680 59.689 61.300 0.115 0.000 1.124 81 I CB 1.777 39.819 38.000 0.070 0.000 1.225 81 I HN 0.326 nan 8.210 nan 0.000 0.482 82 P HA 0.134 nan 4.420 nan 0.000 0.280 82 P C -0.913 176.417 177.300 0.050 0.000 1.244 82 P CA -0.292 62.847 63.100 0.065 0.000 0.784 82 P CB 1.207 32.951 31.700 0.073 0.000 0.913 83 N N 2.958 121.678 118.700 0.034 0.000 2.617 83 N HA 0.116 4.857 4.740 0.001 0.000 0.263 83 N C 0.613 176.138 175.510 0.026 0.000 1.074 83 N CA -0.376 52.690 53.050 0.027 0.000 0.841 83 N CB 0.865 39.360 38.487 0.014 0.000 1.221 83 N HN 0.149 nan 8.380 nan 0.000 0.529 84 K N 1.427 121.845 120.400 0.030 0.000 2.148 84 K HA -0.071 4.250 4.320 0.001 0.000 0.204 84 K C 1.232 177.849 176.600 0.028 0.000 1.050 84 K CA 1.194 57.498 56.287 0.029 0.000 0.942 84 K CB 0.373 32.889 32.500 0.026 0.000 0.724 84 K HN 0.580 nan 8.250 nan 0.000 0.446 85 Q N 0.502 120.318 119.800 0.027 0.000 2.119 85 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 85 Q C 1.041 177.060 176.000 0.033 0.000 0.972 85 Q CA 1.213 57.032 55.803 0.028 0.000 0.847 85 Q CB 0.133 28.887 28.738 0.026 0.000 0.903 85 Q HN 0.239 nan 8.270 nan 0.000 0.433 86 D N -0.412 120.007 120.400 0.032 0.000 2.354 86 D HA 0.020 4.661 4.640 0.001 0.000 0.209 86 D C -0.022 176.305 176.300 0.045 0.000 1.015 86 D CA 0.108 54.133 54.000 0.041 0.000 0.867 86 D CB 0.167 40.985 40.800 0.029 0.000 0.933 86 D HN 0.058 nan 8.370 nan 0.000 0.520 87 R N 0.744 121.264 120.500 0.033 0.000 3.422 87 R HA -0.161 4.180 4.340 0.001 0.000 0.267 87 R C -0.952 175.353 176.300 0.008 0.000 1.074 87 R CA 0.947 57.067 56.100 0.033 0.000 0.718 87 R CB -2.236 28.094 30.300 0.050 0.000 1.157 87 R HN 0.323 nan 8.270 nan 0.000 0.440 88 T N -1.808 112.730 114.554 -0.025 0.000 2.863 88 T HA 0.625 4.976 4.350 0.001 0.000 0.285 88 T C -0.383 174.293 174.700 -0.040 0.000 1.009 88 T CA -1.111 60.932 62.100 -0.094 0.000 0.989 88 T CB 2.280 71.030 68.868 -0.197 0.000 1.004 88 T HN 0.170 nan 8.240 nan 0.000 0.455 89 L N 2.258 123.458 121.223 -0.039 0.000 2.325 89 L HA 0.681 5.022 4.340 0.001 0.000 0.281 89 L C -0.527 176.341 176.870 -0.002 0.000 1.004 89 L CA -0.001 54.851 54.840 0.020 0.000 0.823 89 L CB 1.795 43.908 42.059 0.091 0.000 1.236 89 L HN 0.930 nan 8.230 nan 0.000 0.415 90 T N 6.111 120.673 114.554 0.013 0.000 2.797 90 T HA 0.632 4.983 4.350 0.001 0.000 0.279 90 T C -0.503 174.219 174.700 0.037 0.000 0.991 90 T CA -0.099 62.006 62.100 0.007 0.000 0.979 90 T CB 0.991 69.854 68.868 -0.008 0.000 0.943 90 T HN 0.328 nan 8.240 nan 0.000 0.444 91 I N 3.444 124.035 120.570 0.035 0.000 2.330 91 I HA 0.400 4.571 4.170 0.001 0.000 0.289 91 I C -0.283 175.852 176.117 0.030 0.000 1.001 91 I CA -0.542 60.783 61.300 0.041 0.000 1.193 91 I CB 1.434 39.456 38.000 0.036 0.000 1.345 91 I HN 0.305 nan 8.210 nan 0.000 0.461 92 V N 5.596 125.533 119.914 0.038 0.000 2.513 92 V HA 0.638 4.759 4.120 0.001 0.000 0.299 92 V C -0.650 175.465 176.094 0.035 0.000 1.035 92 V CA -0.555 61.760 62.300 0.026 0.000 0.889 92 V CB 1.863 33.697 31.823 0.018 0.000 0.988 92 V HN 0.884 nan 8.190 nan 0.000 0.440 93 D N 1.011 121.405 120.400 -0.010 0.000 2.581 93 D HA 0.466 5.106 4.640 0.001 0.000 0.232 93 D C 0.114 176.345 176.300 -0.116 0.000 1.143 93 D CA -0.424 53.543 54.000 -0.055 0.000 0.881 93 D CB 1.926 42.673 40.800 -0.088 0.000 1.500 93 D HN 0.492 nan 8.370 nan 0.000 0.458 94 T N -1.649 112.776 114.554 -0.215 0.000 3.260 94 T HA 0.514 4.865 4.350 0.001 0.000 0.254 94 T C 0.957 175.525 174.700 -0.218 0.000 0.951 94 T CA -0.447 61.511 62.100 -0.238 0.000 0.918 94 T CB -0.361 68.285 68.868 -0.369 0.000 1.098 94 T HN 0.542 nan 8.240 nan 0.000 0.563 95 G N 0.940 109.625 108.800 -0.191 0.000 2.486 95 G HA2 0.413 4.374 3.960 0.001 0.000 0.272 95 G HA3 0.413 4.374 3.960 0.001 0.000 0.272 95 G C 0.786 175.602 174.900 -0.140 0.000 1.426 95 G CA -0.654 44.341 45.100 -0.176 0.000 1.058 95 G HN 0.439 nan 8.290 nan 0.000 0.531 96 I N -0.353 120.149 120.570 -0.114 0.000 2.761 96 I HA 0.216 4.387 4.170 0.001 0.000 0.261 96 I C 1.401 177.454 176.117 -0.106 0.000 1.198 96 I CA 1.437 62.660 61.300 -0.129 0.000 1.482 96 I CB -0.518 37.446 38.000 -0.061 0.000 1.100 96 I HN 0.947 nan 8.210 nan 0.000 0.445 97 G N 1.137 109.916 108.800 -0.036 0.000 2.796 97 G HA2 -0.264 3.697 3.960 0.001 0.000 0.226 97 G HA3 -0.264 3.697 3.960 0.001 0.000 0.226 97 G C -0.462 174.518 174.900 0.134 0.000 1.381 97 G CA -0.188 44.927 45.100 0.025 0.000 0.867 97 G HN 0.241 nan 8.290 nan 0.000 0.552 98 M N 1.018 120.687 119.600 0.115 0.000 2.393 98 M HA 0.464 4.945 4.480 0.001 0.000 0.299 98 M C 0.840 177.169 176.300 0.049 0.000 1.103 98 M CA -0.352 54.973 55.300 0.043 0.000 0.910 98 M CB 2.480 35.038 32.600 -0.069 0.000 1.659 98 M HN 1.084 nan 8.290 nan 0.000 0.445 99 T N -1.592 112.894 114.554 -0.114 0.000 2.726 99 T HA 0.215 4.566 4.350 0.001 0.000 0.294 99 T C 0.961 175.521 174.700 -0.233 0.000 1.013 99 T CA -0.442 61.578 62.100 -0.133 0.000 0.996 99 T CB 1.179 69.899 68.868 -0.246 0.000 1.016 99 T HN 0.836 nan 8.240 nan 0.000 0.529 100 K N 0.220 120.346 120.400 -0.456 0.000 2.057 100 K HA -0.082 4.239 4.320 0.001 0.000 0.207 100 K C 2.471 178.869 176.600 -0.336 0.000 1.049 100 K CA 1.234 57.107 56.287 -0.691 0.000 0.931 100 K CB -0.853 31.105 32.500 -0.904 0.000 0.714 100 K HN 0.724 nan 8.250 nan 0.000 0.440 101 A N 1.470 124.147 122.820 -0.239 0.000 1.933 101 A HA -0.187 4.134 4.320 0.001 0.000 0.218 101 A C 1.645 179.131 177.584 -0.164 0.000 1.175 101 A CA 1.943 53.878 52.037 -0.170 0.000 0.628 101 A CB -0.542 18.382 19.000 -0.125 0.000 0.814 101 A HN 0.373 nan 8.150 nan 0.000 0.444 102 D N 0.110 120.406 120.400 -0.173 0.000 2.104 102 D HA -0.145 4.496 4.640 0.001 0.000 0.194 102 D C 1.960 178.152 176.300 -0.180 0.000 0.994 102 D CA 1.012 54.916 54.000 -0.160 0.000 0.830 102 D CB -0.411 40.296 40.800 -0.155 0.000 0.959 102 D HN 0.425 nan 8.370 nan 0.000 0.452 103 L N 0.409 121.520 121.223 -0.187 0.000 1.990 103 L HA -0.202 4.139 4.340 0.001 0.000 0.213 103 L C 2.547 179.329 176.870 -0.147 0.000 1.072 103 L CA 1.061 55.792 54.840 -0.181 0.000 0.755 103 L CB -0.313 41.704 42.059 -0.071 0.000 0.889 103 L HN 0.061 nan 8.230 nan 0.000 0.432 104 I N -0.522 119.967 120.570 -0.136 0.000 2.252 104 I HA -0.263 3.908 4.170 0.001 0.000 0.245 104 I C 2.152 178.209 176.117 -0.100 0.000 1.102 104 I CA 1.010 62.217 61.300 -0.156 0.000 1.385 104 I CB -0.383 37.368 38.000 -0.415 0.000 1.064 104 I HN 0.342 nan 8.210 nan 0.000 0.414 105 N N 0.918 119.553 118.700 -0.109 0.000 2.171 105 N HA -0.098 4.643 4.740 0.001 0.000 0.184 105 N C 1.402 176.883 175.510 -0.048 0.000 1.021 105 N CA 1.167 54.181 53.050 -0.061 0.000 0.854 105 N CB -0.348 38.099 38.487 -0.066 0.000 0.994 105 N HN 0.334 nan 8.380 nan 0.000 0.426 106 N N 0.025 118.663 118.700 -0.104 0.000 2.325 106 N HA 0.156 4.897 4.740 0.001 0.000 0.182 106 N C 0.254 175.661 175.510 -0.171 0.000 1.088 106 N CA 0.132 53.113 53.050 -0.115 0.000 0.879 106 N CB 0.867 39.267 38.487 -0.146 0.000 0.983 106 N HN 0.186 nan 8.380 nan 0.000 0.471 107 L N -0.205 120.871 121.223 -0.245 0.000 3.141 107 L HA 0.435 4.775 4.340 0.001 0.000 0.263 107 L C 0.837 177.674 176.870 -0.056 0.000 1.312 107 L CA -0.261 54.371 54.840 -0.345 0.000 1.012 107 L CB 0.531 42.024 42.059 -0.944 0.000 1.408 107 L HN 0.162 nan 8.230 nan 0.000 0.559 108 G N -0.541 108.349 108.800 0.151 0.000 3.758 108 G HA2 -0.204 3.757 3.960 0.001 0.000 0.206 108 G HA3 -0.204 3.757 3.960 0.001 0.000 0.206 108 G C 0.943 176.126 174.900 0.471 0.000 0.946 108 G CA 0.535 45.899 45.100 0.439 0.000 0.885 108 G HN 0.251 nan 8.290 nan 0.000 0.392 109 T N -0.662 114.070 114.554 0.297 0.000 3.037 109 T HA 0.489 4.840 4.350 0.001 0.000 0.252 109 T C 0.914 175.712 174.700 0.163 0.000 1.073 109 T CA 0.161 62.411 62.100 0.250 0.000 1.091 109 T CB 0.243 69.216 68.868 0.176 0.000 0.935 109 T HN 0.258 nan 8.240 nan 0.000 0.488 110 I N 2.333 122.978 120.570 0.126 0.000 2.330 110 I HA 0.577 4.748 4.170 0.001 0.000 0.289 110 I C 0.170 176.343 176.117 0.094 0.000 1.001 110 I CA -1.288 60.065 61.300 0.088 0.000 1.193 110 I CB 1.443 39.473 38.000 0.051 0.000 1.345 110 I HN 0.172 nan 8.210 nan 0.000 0.461 111 A N 6.804 129.675 122.820 0.084 0.000 2.366 111 A HA 0.472 4.793 4.320 0.001 0.000 0.272 111 A C -0.038 177.583 177.584 0.062 0.000 1.135 111 A CA -0.508 51.572 52.037 0.072 0.000 0.804 111 A CB 0.262 19.297 19.000 0.059 0.000 1.064 111 A HN 0.776 nan 8.150 nan 0.000 0.499 112 K N 1.336 121.776 120.400 0.067 0.000 2.087 112 K HA 0.451 4.772 4.320 0.001 0.000 0.255 112 K C 0.989 177.633 176.600 0.074 0.000 0.988 112 K CA 0.035 56.360 56.287 0.064 0.000 0.915 112 K CB 0.843 33.383 32.500 0.066 0.000 1.043 112 K HN 0.539 nan 8.250 nan 0.000 0.457 113 S N 0.295 116.038 115.700 0.071 0.000 2.419 113 S HA -0.140 4.331 4.470 0.001 0.000 0.235 113 S C 1.909 176.588 174.600 0.132 0.000 1.019 113 S CA 0.843 59.093 58.200 0.084 0.000 0.982 113 S CB -1.013 62.229 63.200 0.070 0.000 0.789 113 S HN 0.824 nan 8.310 nan 0.000 0.490 114 G N 0.879 109.775 108.800 0.159 0.000 2.509 114 G HA2 -0.025 3.935 3.960 0.001 0.000 0.218 114 G HA3 -0.025 3.935 3.960 0.001 0.000 0.218 114 G C 1.267 176.322 174.900 0.258 0.000 1.124 114 G CA 1.115 46.386 45.100 0.284 0.000 0.776 114 G HN 0.558 nan 8.290 nan 0.000 0.547 115 T N 0.352 114.995 114.554 0.148 0.000 2.698 115 T HA -0.056 4.295 4.350 0.001 0.000 0.260 115 T C 2.230 176.969 174.700 0.066 0.000 1.044 115 T CA 1.390 63.548 62.100 0.096 0.000 1.149 115 T CB -0.120 68.771 68.868 0.038 0.000 0.864 115 T HN 0.388 nan 8.240 nan 0.000 0.419 116 K N 1.155 121.585 120.400 0.050 0.000 2.057 116 K HA 0.003 4.324 4.320 0.001 0.000 0.207 116 K C 2.492 179.101 176.600 0.014 0.000 1.049 116 K CA 1.139 57.436 56.287 0.017 0.000 0.931 116 K CB -0.352 32.163 32.500 0.025 0.000 0.714 116 K HN 0.246 nan 8.250 nan 0.000 0.440 117 A N 1.043 123.919 122.820 0.093 0.000 1.883 117 A HA -0.202 4.118 4.320 0.001 0.000 0.217 117 A C 2.015 179.546 177.584 -0.090 0.000 1.186 117 A CA 1.591 53.722 52.037 0.156 0.000 0.624 117 A CB -0.929 18.314 19.000 0.406 0.000 0.822 117 A HN 0.546 nan 8.150 nan 0.000 0.444 118 F N 0.322 119.936 119.950 -0.559 0.000 2.102 118 F HA -0.151 4.377 4.527 0.001 0.000 0.298 118 F C 2.293 177.763 175.800 -0.550 0.000 1.105 118 F CA 1.905 59.196 58.000 -1.181 0.000 1.239 118 F CB -0.478 38.017 39.000 -0.841 0.000 0.991 118 F HN 0.165 nan 8.300 nan 0.000 0.474 119 M N -0.218 119.102 119.600 -0.466 0.000 2.213 119 M HA -0.194 4.287 4.480 0.001 0.000 0.263 119 M C 2.043 178.153 176.300 -0.316 0.000 1.062 119 M CA 1.653 56.687 55.300 -0.444 0.000 1.105 119 M CB -0.556 31.908 32.600 -0.227 0.000 1.385 119 M HN 0.205 nan 8.290 nan 0.000 0.417 120 E N 0.434 120.507 120.200 -0.213 0.000 2.072 120 E HA -0.149 4.202 4.350 0.001 0.000 0.191 120 E C 2.127 178.649 176.600 -0.131 0.000 0.985 120 E CA 1.219 57.545 56.400 -0.122 0.000 0.801 120 E CB -0.093 29.583 29.700 -0.041 0.000 0.750 120 E HN 0.506 nan 8.360 nan 0.000 0.452 121 A N 1.180 123.888 122.820 -0.188 0.000 1.902 121 A HA -0.157 4.164 4.320 0.001 0.000 0.217 121 A C 2.182 179.672 177.584 -0.156 0.000 1.181 121 A CA 0.991 52.967 52.037 -0.101 0.000 0.623 121 A CB -0.624 18.352 19.000 -0.040 0.000 0.818 121 A HN 0.129 nan 8.150 nan 0.000 0.443 122 L N -1.123 119.891 121.223 -0.349 0.000 2.046 122 L HA -0.251 4.089 4.340 0.001 0.000 0.208 122 L C 2.878 179.660 176.870 -0.146 0.000 1.077 122 L CA 1.924 56.595 54.840 -0.282 0.000 0.747 122 L CB -0.489 41.296 42.059 -0.456 0.000 0.896 122 L HN 0.553 nan 8.230 nan 0.000 0.432 123 Q N -0.173 119.540 119.800 -0.146 0.000 2.291 123 Q HA -0.117 4.224 4.340 0.001 0.000 0.205 123 Q C 1.932 177.902 176.000 -0.050 0.000 0.970 123 Q CA 1.224 56.977 55.803 -0.085 0.000 0.876 123 Q CB 0.053 28.742 28.738 -0.081 0.000 0.935 123 Q HN 0.495 nan 8.270 nan 0.000 0.455 124 A N -0.948 121.845 122.820 -0.045 0.000 2.251 124 A HA 0.350 4.671 4.320 0.001 0.000 0.209 124 A C 1.350 178.935 177.584 0.002 0.000 1.187 124 A CA 0.719 52.749 52.037 -0.012 0.000 0.823 124 A CB -0.143 18.860 19.000 0.005 0.000 0.846 124 A HN 0.549 nan 8.150 nan 0.000 0.486 125 G N -2.382 106.415 108.800 -0.006 0.000 2.192 125 G HA2 0.178 4.139 3.960 0.001 0.000 0.193 125 G HA3 0.178 4.139 3.960 0.001 0.000 0.193 125 G C 0.450 175.369 174.900 0.031 0.000 0.999 125 G CA 0.119 45.227 45.100 0.013 0.000 0.659 125 G HN 1.381 nan 8.290 nan 0.000 0.503 126 A N -0.340 122.499 122.820 0.031 0.000 2.310 126 A HA 0.640 4.961 4.320 0.001 0.000 0.260 126 A C 0.147 177.777 177.584 0.076 0.000 1.112 126 A CA 0.762 52.843 52.037 0.074 0.000 0.804 126 A CB 0.432 19.503 19.000 0.120 0.000 1.081 126 A HN 0.525 nan 8.150 nan 0.000 0.499 127 D N -1.199 119.275 120.400 0.123 0.000 2.198 127 D HA 0.383 5.024 4.640 0.001 0.000 0.247 127 D C 0.999 177.404 176.300 0.173 0.000 1.010 127 D CA -0.571 53.505 54.000 0.126 0.000 0.880 127 D CB 0.934 41.799 40.800 0.108 0.000 1.209 127 D HN 0.291 nan 8.370 nan 0.000 0.451 128 I N 2.375 123.021 120.570 0.126 0.000 2.335 128 I HA -0.215 3.956 4.170 0.001 0.000 0.251 128 I C 1.839 178.009 176.117 0.087 0.000 1.129 128 I CA 1.722 63.088 61.300 0.109 0.000 1.402 128 I CB -0.331 37.480 38.000 -0.314 0.000 1.069 128 I HN 0.518 nan 8.210 nan 0.000 0.424 129 S N -0.220 115.505 115.700 0.041 0.000 2.493 129 S HA -0.184 4.287 4.470 0.001 0.000 0.243 129 S C 1.760 176.376 174.600 0.027 0.000 0.991 129 S CA 1.308 59.507 58.200 -0.003 0.000 0.957 129 S CB -0.798 62.403 63.200 0.000 0.000 0.756 129 S HN 0.577 nan 8.310 nan 0.000 0.521 130 M N 0.511 120.183 119.600 0.120 0.000 2.561 130 M HA 0.332 4.813 4.480 0.001 0.000 0.238 130 M C 1.836 178.183 176.300 0.079 0.000 1.131 130 M CA 0.202 55.599 55.300 0.161 0.000 1.046 130 M CB -0.384 32.410 32.600 0.323 0.000 1.532 130 M HN 0.335 nan 8.290 nan 0.000 0.497 131 I N 0.763 121.216 120.570 -0.195 0.000 2.315 131 I HA -0.246 3.925 4.170 0.001 0.000 0.251 131 I C 2.086 178.014 176.117 -0.315 0.000 1.125 131 I CA 1.597 62.441 61.300 -0.761 0.000 1.392 131 I CB -0.121 37.462 38.000 -0.696 0.000 1.065 131 I HN 0.339 nan 8.210 nan 0.000 0.424 132 G N -0.370 108.344 108.800 -0.144 0.000 2.471 132 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 132 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 132 G C 1.434 176.298 174.900 -0.060 0.000 1.125 132 G CA 0.398 45.447 45.100 -0.085 0.000 0.775 132 G HN 0.528 nan 8.290 nan 0.000 0.548 133 Q N -0.852 118.915 119.800 -0.054 0.000 2.378 133 Q HA 0.103 4.444 4.340 0.001 0.000 0.205 133 Q C 1.278 177.119 176.000 -0.266 0.000 0.954 133 Q CA 0.465 56.175 55.803 -0.154 0.000 0.901 133 Q CB -0.014 28.603 28.738 -0.201 0.000 0.981 133 Q HN 0.581 nan 8.270 nan 0.000 0.483 134 F N -0.610 119.267 119.950 -0.121 0.000 2.727 134 F HA 0.267 4.795 4.527 0.001 0.000 0.302 134 F C 1.394 177.153 175.800 -0.068 0.000 1.097 134 F CA 0.404 58.358 58.000 -0.078 0.000 1.330 134 F CB 0.713 39.662 39.000 -0.085 0.000 1.084 134 F HN 0.094 nan 8.300 nan 0.000 0.578 135 G N 0.670 109.496 108.800 0.043 0.000 2.143 135 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 135 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 135 G C 0.506 175.442 174.900 0.060 0.000 0.991 135 G CA 0.502 45.620 45.100 0.030 0.000 0.689 135 G HN 0.604 nan 8.290 nan 0.000 0.522 136 V N -2.886 117.061 119.914 0.056 0.000 2.991 136 V HA 0.703 4.824 4.120 0.001 0.000 0.355 136 V C 1.774 177.940 176.094 0.119 0.000 1.384 136 V CA 0.944 63.339 62.300 0.158 0.000 1.171 136 V CB 0.112 32.050 31.823 0.192 0.000 1.190 136 V HN 0.790 nan 8.190 nan 0.000 0.540 137 G N 0.534 109.339 108.800 0.008 0.000 2.498 137 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 137 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 137 G C 1.095 175.982 174.900 -0.022 0.000 1.119 137 G CA 1.085 46.161 45.100 -0.041 0.000 0.766 137 G HN 0.634 nan 8.290 nan 0.000 0.552 138 F N 0.933 120.774 119.950 -0.181 0.000 2.161 138 F HA -0.114 4.413 4.527 0.001 0.000 0.300 138 F C 2.104 177.733 175.800 -0.285 0.000 1.089 138 F CA 1.044 58.855 58.000 -0.315 0.000 1.282 138 F CB -0.138 38.538 39.000 -0.540 0.000 1.010 138 F HN 0.213 nan 8.300 nan 0.000 0.485 139 Y N 0.480 120.737 120.300 -0.071 0.000 2.571 139 Y HA -0.081 4.470 4.550 0.001 0.000 0.294 139 Y C 2.786 178.651 175.900 -0.059 0.000 1.141 139 Y CA 0.876 58.941 58.100 -0.059 0.000 1.308 139 Y CB -1.141 37.358 38.460 0.065 0.000 1.002 139 Y HN 0.237 nan 8.280 nan 0.000 0.551 140 S N -0.293 115.394 115.700 -0.022 0.000 2.500 140 S HA -0.175 4.295 4.470 0.001 0.000 0.239 140 S C 2.216 176.745 174.600 -0.118 0.000 0.989 140 S CA 0.589 58.760 58.200 -0.048 0.000 0.951 140 S CB -0.542 62.619 63.200 -0.065 0.000 0.759 140 S HN 0.379 nan 8.310 nan 0.000 0.523 141 A N 0.778 123.426 122.820 -0.287 0.000 1.986 141 A HA -0.055 4.266 4.320 0.001 0.000 0.220 141 A C 1.750 179.032 177.584 -0.502 0.000 1.171 141 A CA 1.365 53.118 52.037 -0.472 0.000 0.640 141 A CB -1.059 17.477 19.000 -0.773 0.000 0.811 141 A HN 0.687 nan 8.150 nan 0.000 0.451 142 Y N -0.253 119.931 120.300 -0.194 0.000 2.529 142 Y HA 0.144 4.694 4.550 0.001 0.000 0.290 142 Y C 1.827 177.672 175.900 -0.091 0.000 1.177 142 Y CA 0.200 58.236 58.100 -0.106 0.000 1.305 142 Y CB -0.337 38.108 38.460 -0.025 0.000 1.047 142 Y HN 0.201 nan 8.280 nan 0.000 0.522 143 L N -0.639 120.564 121.223 -0.032 0.000 2.079 143 L HA -0.198 4.143 4.340 0.001 0.000 0.210 143 L C 1.978 178.787 176.870 -0.103 0.000 1.081 143 L CA 1.597 56.412 54.840 -0.042 0.000 0.752 143 L CB -0.435 41.575 42.059 -0.082 0.000 0.896 143 L HN 0.306 nan 8.230 nan 0.000 0.433 144 V N -5.331 114.403 119.914 -0.300 0.000 3.562 144 V HA 0.485 4.606 4.120 0.001 0.000 0.270 144 V C 0.711 176.655 176.094 -0.250 0.000 1.418 144 V CA 0.028 62.128 62.300 -0.333 0.000 1.033 144 V CB 0.049 31.410 31.823 -0.769 0.000 0.820 144 V HN 0.105 nan 8.190 nan 0.000 0.441 145 A N 1.495 124.150 122.820 -0.274 0.000 2.324 145 A HA 0.688 5.009 4.320 0.001 0.000 0.330 145 A C 0.907 178.479 177.584 -0.020 0.000 1.165 145 A CA 0.141 52.066 52.037 -0.187 0.000 0.813 145 A CB 1.145 19.948 19.000 -0.329 0.000 1.197 145 A HN 0.547 nan 8.150 nan 0.000 0.484 146 E N 1.353 121.591 120.200 0.063 0.000 2.250 146 E HA 0.091 4.442 4.350 0.001 0.000 0.192 146 E C 0.409 177.131 176.600 0.203 0.000 0.986 146 E CA 0.553 57.040 56.400 0.145 0.000 0.849 146 E CB 0.220 29.981 29.700 0.102 0.000 0.797 146 E HN 0.470 nan 8.360 nan 0.000 0.482 147 K N 0.791 121.284 120.400 0.155 0.000 2.501 147 K HA 0.403 4.724 4.320 0.001 0.000 0.252 147 K C -1.884 174.842 176.600 0.209 0.000 0.934 147 K CA -0.704 55.696 56.287 0.188 0.000 0.797 147 K CB 2.705 35.207 32.500 0.004 0.000 1.270 147 K HN -0.049 nan 8.250 nan 0.000 0.431 148 V N 2.590 122.659 119.914 0.259 0.000 2.495 148 V HA 0.446 4.567 4.120 0.001 0.000 0.298 148 V C -0.689 175.708 176.094 0.505 0.000 1.031 148 V CA -0.642 61.828 62.300 0.283 0.000 0.871 148 V CB 1.931 33.805 31.823 0.086 0.000 0.988 148 V HN 0.856 nan 8.190 nan 0.000 0.432 149 T N 4.092 118.912 114.554 0.444 0.000 2.792 149 T HA 0.590 4.941 4.350 0.001 0.000 0.280 149 T C -0.502 174.420 174.700 0.370 0.000 0.990 149 T CA -0.415 61.951 62.100 0.442 0.000 0.960 149 T CB 1.606 70.705 68.868 0.386 0.000 0.939 149 T HN 0.338 nan 8.240 nan 0.000 0.439 150 V N 5.239 125.413 119.914 0.434 0.000 2.378 150 V HA 0.443 4.564 4.120 0.001 0.000 0.288 150 V C -0.417 175.797 176.094 0.200 0.000 1.016 150 V CA -0.917 61.520 62.300 0.228 0.000 0.840 150 V CB 1.229 33.064 31.823 0.021 0.000 0.994 150 V HN 0.737 nan 8.190 nan 0.000 0.431 151 I N 3.921 124.568 120.570 0.129 0.000 2.359 151 I HA 0.602 4.773 4.170 0.001 0.000 0.294 151 I C 0.208 176.368 176.117 0.071 0.000 0.987 151 I CA 0.097 61.464 61.300 0.112 0.000 1.225 151 I CB 1.500 39.549 38.000 0.081 0.000 1.366 151 I HN 0.629 nan 8.210 nan 0.000 0.466 152 T N 5.328 119.937 114.554 0.092 0.000 2.923 152 T HA 0.555 4.906 4.350 0.001 0.000 0.311 152 T C -1.185 173.575 174.700 0.099 0.000 1.183 152 T CA -0.648 61.495 62.100 0.071 0.000 1.020 152 T CB 1.734 70.635 68.868 0.054 0.000 1.165 152 T HN 0.597 nan 8.240 nan 0.000 0.482 153 K N 2.767 123.209 120.400 0.070 0.000 2.601 153 K HA 0.446 4.767 4.320 0.001 0.000 0.249 153 K C -1.543 175.109 176.600 0.086 0.000 0.966 153 K CA -0.729 55.600 56.287 0.070 0.000 0.827 153 K CB 0.782 33.288 32.500 0.011 0.000 1.178 153 K HN 0.700 nan 8.250 nan 0.000 0.437 154 H N 3.184 122.278 119.070 0.039 0.000 2.499 154 H HA 0.436 4.993 4.556 0.001 0.000 0.340 154 H C -0.581 174.758 175.328 0.019 0.000 1.148 154 H CA -0.561 55.500 56.048 0.023 0.000 1.215 154 H CB 1.293 31.076 29.762 0.035 0.000 1.529 154 H HN 0.647 nan 8.280 nan 0.000 0.510 155 N N 2.623 121.181 118.700 -0.236 0.000 2.353 155 N HA -0.101 4.640 4.740 0.001 0.000 0.248 155 N C 0.212 175.822 175.510 0.166 0.000 1.240 155 N CA 1.015 54.035 53.050 -0.049 0.000 0.862 155 N CB 0.146 38.545 38.487 -0.146 0.000 1.086 155 N HN 0.650 nan 8.380 nan 0.000 0.453 156 D N -0.983 119.472 120.400 0.091 0.000 2.946 156 D HA -0.170 4.471 4.640 0.001 0.000 0.202 156 D C -0.749 175.614 176.300 0.105 0.000 1.068 156 D CA 1.291 55.346 54.000 0.092 0.000 1.011 156 D CB -0.651 40.209 40.800 0.101 0.000 1.105 156 D HN 0.581 nan 8.370 nan 0.000 0.425 157 D N 0.243 120.725 120.400 0.137 0.000 2.450 157 D HA 0.358 4.999 4.640 0.001 0.000 0.238 157 D C 0.300 176.642 176.300 0.070 0.000 1.020 157 D CA -0.508 53.577 54.000 0.141 0.000 1.010 157 D CB 1.472 42.405 40.800 0.222 0.000 1.342 157 D HN -0.037 nan 8.370 nan 0.000 0.530 158 E N 0.098 120.301 120.200 0.005 0.000 2.369 158 E HA 0.063 4.414 4.350 0.001 0.000 0.255 158 E C -0.485 175.873 176.600 -0.404 0.000 1.172 158 E CA -0.334 55.924 56.400 -0.236 0.000 0.932 158 E CB 0.951 30.419 29.700 -0.386 0.000 1.040 158 E HN 0.231 nan 8.360 nan 0.000 0.454 159 Q N 1.580 121.144 119.800 -0.392 0.000 2.267 159 Q HA 0.204 4.545 4.340 0.001 0.000 0.255 159 Q C -1.688 174.031 176.000 -0.468 0.000 0.923 159 Q CA -0.284 55.353 55.803 -0.277 0.000 0.925 159 Q CB 0.540 29.203 28.738 -0.125 0.000 1.195 159 Q HN 0.387 nan 8.270 nan 0.000 0.417 160 Y N 0.848 121.185 120.300 0.061 0.000 2.524 160 Y HA 0.689 5.240 4.550 0.002 0.000 0.344 160 Y C -0.299 175.667 175.900 0.110 0.000 1.012 160 Y CA -1.032 57.119 58.100 0.085 0.000 1.068 160 Y CB 2.203 40.718 38.460 0.092 0.000 1.249 160 Y HN 0.671 nan 8.280 nan 0.000 0.468 161 A N 1.947 124.948 122.820 0.301 0.000 2.304 161 A HA 0.521 4.842 4.320 0.001 0.000 0.314 161 A C -1.777 176.021 177.584 0.356 0.000 1.187 161 A CA -0.566 51.636 52.037 0.276 0.000 0.810 161 A CB 0.302 19.421 19.000 0.198 0.000 1.183 161 A HN 0.867 nan 8.150 nan 0.000 0.487 162 W N 2.106 123.500 121.300 0.157 0.000 2.512 162 W HA 0.658 5.319 4.660 0.002 0.000 0.335 162 W C -0.208 176.434 176.519 0.205 0.000 1.088 162 W CA -0.194 57.257 57.345 0.176 0.000 1.236 162 W CB 0.954 30.460 29.460 0.077 0.000 1.307 162 W HN 0.750 nan 8.180 nan 0.000 0.567 163 E N 3.637 123.779 120.200 -0.098 0.000 2.352 163 E HA 0.442 4.793 4.350 0.001 0.000 0.280 163 E C -1.843 174.493 176.600 -0.439 0.000 0.930 163 E CA -0.609 55.740 56.400 -0.085 0.000 0.765 163 E CB 2.083 31.820 29.700 0.062 0.000 1.219 163 E HN 0.265 nan 8.360 nan 0.000 0.434 164 S N 1.602 117.211 115.700 -0.151 0.000 2.543 164 S HA 0.324 4.795 4.470 0.001 0.000 0.273 164 S C -0.797 173.988 174.600 0.309 0.000 1.152 164 S CA -0.535 57.699 58.200 0.056 0.000 0.910 164 S CB 1.678 64.978 63.200 0.167 0.000 1.105 164 S HN 0.350 nan 8.310 nan 0.000 0.465 165 S N 2.861 118.690 115.700 0.215 0.000 2.622 165 S HA 0.613 5.084 4.470 0.001 0.000 0.236 165 S C 0.852 175.555 174.600 0.171 0.000 0.956 165 S CA 0.262 58.603 58.200 0.235 0.000 0.971 165 S CB -0.510 62.762 63.200 0.121 0.000 0.782 165 S HN 1.564 nan 8.310 nan 0.000 0.468 166 A N 1.044 123.940 122.820 0.127 0.000 5.950 166 A HA 0.150 4.471 4.320 0.001 0.000 0.259 166 A C 1.323 178.964 177.584 0.095 0.000 2.176 166 A CA 0.405 52.434 52.037 -0.013 0.000 0.709 166 A CB -1.811 17.048 19.000 -0.236 0.000 1.054 166 A HN 1.761 nan 8.150 nan 0.000 0.357 167 G N -2.221 106.604 108.800 0.042 0.000 2.168 167 G HA2 0.344 4.305 3.960 0.001 0.000 0.257 167 G HA3 0.344 4.305 3.960 0.001 0.000 0.257 167 G C 1.313 176.279 174.900 0.110 0.000 0.997 167 G CA 1.119 46.256 45.100 0.061 0.000 0.708 167 G HN 3.203 nan 8.290 nan 0.000 0.520 168 G N -2.407 106.526 108.800 0.221 0.000 2.231 168 G HA2 0.278 4.239 3.960 0.001 0.000 0.206 168 G HA3 0.278 4.239 3.960 0.001 0.000 0.206 168 G C 0.467 175.567 174.900 0.333 0.000 0.996 168 G CA 1.181 46.447 45.100 0.277 0.000 0.645 168 G HN 2.545 nan 8.290 nan 0.000 0.498 169 S N -0.497 115.341 115.700 0.230 0.000 2.607 169 S HA 0.905 5.376 4.470 0.001 0.000 0.273 169 S C -0.753 173.733 174.600 -0.189 0.000 1.148 169 S CA -0.316 57.815 58.200 -0.117 0.000 0.833 169 S CB 2.465 65.569 63.200 -0.158 0.000 1.130 169 S HN 1.719 nan 8.310 nan 0.000 0.470 170 F N -0.946 118.669 119.950 -0.557 0.000 2.629 170 F HA 0.892 5.419 4.527 0.001 0.000 0.316 170 F C -0.427 175.135 175.800 -0.397 0.000 1.081 170 F CA -0.700 56.928 58.000 -0.620 0.000 0.954 170 F CB 1.340 39.682 39.000 -1.097 0.000 1.337 170 F HN 0.809 nan 8.300 nan 0.000 0.474 171 T N -0.277 114.140 114.554 -0.228 0.000 2.918 171 T HA 0.827 5.178 4.350 0.001 0.000 0.286 171 T C -1.182 173.553 174.700 0.059 0.000 1.026 171 T CA -0.771 61.260 62.100 -0.115 0.000 1.031 171 T CB 1.690 70.511 68.868 -0.079 0.000 1.046 171 T HN 0.724 nan 8.240 nan 0.000 0.479 172 V N 2.688 122.693 119.914 0.153 0.000 2.656 172 V HA 0.841 4.962 4.120 0.001 0.000 0.307 172 V C -0.193 176.020 176.094 0.199 0.000 1.051 172 V CA -1.036 61.410 62.300 0.243 0.000 0.893 172 V CB 1.768 33.775 31.823 0.307 0.000 0.999 172 V HN 1.217 nan 8.190 nan 0.000 0.426 173 R N 0.970 121.611 120.500 0.235 0.000 2.716 173 R HA 0.577 4.918 4.340 0.001 0.000 0.271 173 R C -1.081 175.376 176.300 0.262 0.000 1.028 173 R CA -0.725 55.499 56.100 0.206 0.000 0.883 173 R CB 1.540 31.915 30.300 0.125 0.000 1.250 173 R HN 0.458 nan 8.270 nan 0.000 0.465 174 T N 1.231 115.895 114.554 0.183 0.000 2.901 174 T HA 0.077 4.428 4.350 0.001 0.000 0.301 174 T C -0.665 174.043 174.700 0.013 0.000 1.012 174 T CA 0.466 62.587 62.100 0.036 0.000 1.135 174 T CB 0.613 69.469 68.868 -0.020 0.000 0.936 174 T HN 0.513 nan 8.240 nan 0.000 0.539 175 D N 0.843 121.216 120.400 -0.043 0.000 2.308 175 D HA 0.412 5.053 4.640 0.001 0.000 0.242 175 D C 0.361 176.639 176.300 -0.037 0.000 1.059 175 D CA -0.561 53.434 54.000 -0.007 0.000 0.830 175 D CB 1.091 41.907 40.800 0.026 0.000 1.161 175 D HN 0.400 nan 8.370 nan 0.000 0.494 176 T N 1.736 116.281 114.554 -0.016 0.000 3.040 176 T HA 0.258 4.609 4.350 0.001 0.000 0.266 176 T C 1.559 176.253 174.700 -0.009 0.000 1.005 176 T CA -0.012 62.076 62.100 -0.021 0.000 0.906 176 T CB 0.751 69.609 68.868 -0.017 0.000 1.082 176 T HN 0.452 nan 8.240 nan 0.000 0.531 177 G N 2.163 110.964 108.800 0.002 0.000 2.844 177 G HA2 -0.144 3.817 3.960 0.001 0.000 0.211 177 G HA3 -0.144 3.817 3.960 0.001 0.000 0.211 177 G C 0.279 175.179 174.900 -0.000 0.000 1.368 177 G CA 0.457 45.561 45.100 0.007 0.000 0.815 177 G HN 0.518 nan 8.290 nan 0.000 0.649 178 E N 0.908 121.107 120.200 -0.002 0.000 2.185 178 E HA 0.419 4.770 4.350 0.001 0.000 0.261 178 E C -2.679 173.912 176.600 -0.014 0.000 0.879 178 E CA -2.153 54.242 56.400 -0.009 0.000 0.756 178 E CB 2.096 31.789 29.700 -0.011 0.000 1.152 178 E HN 0.048 nan 8.360 nan 0.000 0.416 179 P HA 0.035 nan 4.420 nan 0.000 0.267 179 P C -0.782 176.503 177.300 -0.024 0.000 1.205 179 P CA 0.522 63.608 63.100 -0.023 0.000 0.765 179 P CB 0.476 32.162 31.700 -0.024 0.000 0.828 180 M N 1.597 121.182 119.600 -0.024 0.000 2.314 180 M HA 0.307 4.788 4.480 0.001 0.000 0.342 180 M C 1.770 178.052 176.300 -0.030 0.000 1.171 180 M CA -0.263 55.021 55.300 -0.027 0.000 1.098 180 M CB 1.366 33.952 32.600 -0.024 0.000 1.559 180 M HN 0.422 nan 8.290 nan 0.000 0.459 181 G N 1.273 110.053 108.800 -0.034 0.000 2.414 181 G HA2 -0.047 3.913 3.960 0.001 0.000 0.215 181 G HA3 -0.047 3.913 3.960 0.001 0.000 0.215 181 G C 0.518 175.389 174.900 -0.049 0.000 1.188 181 G CA 0.564 45.641 45.100 -0.039 0.000 0.783 181 G HN 0.646 nan 8.290 nan 0.000 0.537 182 R N -2.111 118.353 120.500 -0.061 0.000 2.725 182 R HA 0.488 4.829 4.340 0.001 0.000 0.254 182 R C -0.394 175.857 176.300 -0.083 0.000 1.076 182 R CA 0.283 56.338 56.100 -0.075 0.000 0.940 182 R CB 0.473 30.710 30.300 -0.104 0.000 1.260 182 R HN 0.988 nan 8.270 nan 0.000 0.466 183 G N 0.820 109.578 108.800 -0.071 0.000 2.280 183 G HA2 0.014 3.974 3.960 0.001 0.000 0.277 183 G HA3 0.014 3.974 3.960 0.001 0.000 0.277 183 G C -1.485 173.389 174.900 -0.044 0.000 1.288 183 G CA -0.306 44.749 45.100 -0.075 0.000 1.075 183 G HN 0.612 nan 8.290 nan 0.000 0.480 184 T N 0.314 114.839 114.554 -0.048 0.000 2.952 184 T HA 0.620 4.971 4.350 0.001 0.000 0.305 184 T C -0.695 173.992 174.700 -0.020 0.000 1.064 184 T CA -0.479 61.600 62.100 -0.034 0.000 1.008 184 T CB 1.916 70.747 68.868 -0.061 0.000 1.078 184 T HN 0.756 nan 8.240 nan 0.000 0.459 185 K N 2.581 122.981 120.400 0.000 0.000 2.450 185 K HA 0.655 4.976 4.320 0.001 0.000 0.257 185 K C -1.389 175.232 176.600 0.035 0.000 0.953 185 K CA -0.615 55.681 56.287 0.014 0.000 0.844 185 K CB 1.071 33.581 32.500 0.016 0.000 1.103 185 K HN 0.348 nan 8.250 nan 0.000 0.429 186 V N 6.791 126.726 119.914 0.036 0.000 2.333 186 V HA 0.340 4.461 4.120 0.001 0.000 0.274 186 V C -0.158 175.955 176.094 0.032 0.000 1.028 186 V CA -0.652 61.684 62.300 0.060 0.000 0.851 186 V CB 0.835 32.699 31.823 0.068 0.000 1.000 186 V HN 0.714 nan 8.190 nan 0.000 0.456 187 I N 6.413 127.008 120.570 0.041 0.000 2.297 187 I HA 0.340 4.511 4.170 0.001 0.000 0.291 187 I C -0.275 175.786 176.117 -0.095 0.000 1.033 187 I CA -0.216 61.056 61.300 -0.047 0.000 1.253 187 I CB 0.969 38.937 38.000 -0.054 0.000 1.396 187 I HN 0.366 nan 8.210 nan 0.000 0.476 188 L N 6.483 127.618 121.223 -0.147 0.000 2.261 188 L HA 0.312 4.653 4.340 0.001 0.000 0.289 188 L C 0.150 176.898 176.870 -0.202 0.000 1.059 188 L CA -0.496 54.247 54.840 -0.161 0.000 0.816 188 L CB -0.007 41.936 42.059 -0.192 0.000 1.191 188 L HN 0.512 nan 8.230 nan 0.000 0.431 189 H N 5.473 124.517 119.070 -0.044 0.000 2.911 189 H HA 0.254 4.811 4.556 0.001 0.000 0.273 189 H C -0.040 175.266 175.328 -0.036 0.000 1.157 189 H CA -0.413 55.626 56.048 -0.014 0.000 1.402 189 H CB 0.708 30.481 29.762 0.018 0.000 1.463 189 H HN 0.447 nan 8.280 nan 0.000 0.475 190 L N 3.091 124.336 121.223 0.036 0.000 2.439 190 L HA 0.098 4.439 4.340 0.001 0.000 0.269 190 L C 0.925 177.818 176.870 0.037 0.000 1.179 190 L CA -0.238 54.602 54.840 -0.000 0.000 0.828 190 L CB 0.642 42.707 42.059 0.010 0.000 1.106 190 L HN 0.409 nan 8.230 nan 0.000 0.467 191 K N 1.437 121.852 120.400 0.026 0.000 2.380 191 K HA -0.065 4.256 4.320 0.001 0.000 0.267 191 K C 0.988 177.621 176.600 0.054 0.000 0.990 191 K CA -0.025 56.291 56.287 0.048 0.000 0.946 191 K CB 0.615 33.146 32.500 0.052 0.000 0.937 191 K HN 0.559 nan 8.250 nan 0.000 0.491 192 E N 1.614 121.845 120.200 0.053 0.000 2.118 192 E HA -0.239 4.112 4.350 0.001 0.000 0.195 192 E C 0.730 177.359 176.600 0.048 0.000 0.992 192 E CA 1.778 58.207 56.400 0.048 0.000 0.804 192 E CB 0.149 29.874 29.700 0.042 0.000 0.741 192 E HN 0.640 nan 8.360 nan 0.000 0.458 193 D N -0.697 119.737 120.400 0.056 0.000 2.325 193 D HA -0.063 4.578 4.640 0.001 0.000 0.225 193 D C 0.667 177.010 176.300 0.071 0.000 1.096 193 D CA 0.126 54.161 54.000 0.058 0.000 0.844 193 D CB 0.268 41.108 40.800 0.068 0.000 0.925 193 D HN 0.086 nan 8.370 nan 0.000 0.513 194 Q N 0.056 119.906 119.800 0.083 0.000 2.157 194 Q HA 0.093 4.434 4.340 0.001 0.000 0.229 194 Q C 1.056 177.130 176.000 0.123 0.000 0.827 194 Q CA 0.236 56.123 55.803 0.140 0.000 1.055 194 Q CB 0.711 29.553 28.738 0.173 0.000 1.157 194 Q HN 0.464 nan 8.270 nan 0.000 0.482 195 T N -2.400 112.184 114.554 0.049 0.000 3.163 195 T HA -0.106 4.244 4.350 0.001 0.000 0.260 195 T C 1.458 176.148 174.700 -0.016 0.000 1.156 195 T CA 0.860 62.982 62.100 0.037 0.000 1.072 195 T CB -0.013 68.871 68.868 0.026 0.000 0.937 195 T HN 0.491 nan 8.240 nan 0.000 0.528 196 E N 0.404 120.527 120.200 -0.128 0.000 2.204 196 E HA -0.217 4.134 4.350 0.001 0.000 0.195 196 E C 0.978 177.425 176.600 -0.256 0.000 0.990 196 E CA 0.947 57.204 56.400 -0.238 0.000 0.821 196 E CB -0.743 28.728 29.700 -0.381 0.000 0.750 196 E HN 0.640 nan 8.360 nan 0.000 0.477 197 Y N 0.867 121.220 120.300 0.089 0.000 2.632 197 Y HA 0.127 4.678 4.550 0.001 0.000 0.301 197 Y C 1.662 177.621 175.900 0.098 0.000 1.172 197 Y CA 0.389 58.569 58.100 0.134 0.000 1.328 197 Y CB 0.003 38.611 38.460 0.248 0.000 1.016 197 Y HN 0.055 nan 8.280 nan 0.000 0.529 198 L N -0.694 120.607 121.223 0.129 0.000 2.567 198 L HA 0.077 4.418 4.340 0.001 0.000 0.225 198 L C 0.487 177.392 176.870 0.057 0.000 1.119 198 L CA 0.178 55.073 54.840 0.092 0.000 0.871 198 L CB 0.042 42.138 42.059 0.063 0.000 1.036 198 L HN -0.006 nan 8.230 nan 0.000 0.459 199 E N 0.655 120.875 120.200 0.034 0.000 2.283 199 E HA 0.003 4.353 4.350 0.001 0.000 0.278 199 E C 0.529 177.142 176.600 0.022 0.000 1.027 199 E CA -0.031 56.378 56.400 0.014 0.000 0.843 199 E CB 1.814 31.506 29.700 -0.014 0.000 1.062 199 E HN 0.120 nan 8.360 nan 0.000 0.401 200 E N 3.248 123.456 120.200 0.015 0.000 2.077 200 E HA -0.233 4.118 4.350 0.001 0.000 0.193 200 E C 1.796 178.399 176.600 0.005 0.000 0.989 200 E CA 1.036 57.443 56.400 0.011 0.000 0.800 200 E CB 0.197 29.897 29.700 -0.000 0.000 0.746 200 E HN 0.346 nan 8.360 nan 0.000 0.452 201 R N 1.027 121.526 120.500 -0.002 0.000 2.115 201 R HA -0.145 4.196 4.340 0.001 0.000 0.230 201 R C 2.058 178.358 176.300 0.000 0.000 1.111 201 R CA 1.604 57.701 56.100 -0.006 0.000 0.976 201 R CB -0.553 29.741 30.300 -0.011 0.000 0.870 201 R HN 0.055 nan 8.270 nan 0.000 0.445 202 R N 0.988 121.490 120.500 0.004 0.000 2.062 202 R HA 0.133 4.473 4.340 0.001 0.000 0.229 202 R C 2.463 178.801 176.300 0.063 0.000 1.128 202 R CA 1.443 57.553 56.100 0.016 0.000 0.960 202 R CB -0.509 29.774 30.300 -0.029 0.000 0.855 202 R HN 0.332 nan 8.270 nan 0.000 0.432 203 I N 0.626 121.239 120.570 0.070 0.000 2.179 203 I HA -0.305 3.866 4.170 0.001 0.000 0.242 203 I C 2.108 178.241 176.117 0.027 0.000 1.088 203 I CA 1.549 62.891 61.300 0.071 0.000 1.357 203 I CB -0.270 37.769 38.000 0.066 0.000 1.051 203 I HN 0.188 nan 8.210 nan 0.000 0.409 204 K N 0.810 121.216 120.400 0.009 0.000 2.057 204 K HA -0.220 4.100 4.320 0.001 0.000 0.207 204 K C 1.994 178.582 176.600 -0.020 0.000 1.049 204 K CA 1.903 58.182 56.287 -0.012 0.000 0.931 204 K CB -0.211 32.277 32.500 -0.020 0.000 0.714 204 K HN 0.534 nan 8.250 nan 0.000 0.440 205 E N 0.832 121.026 120.200 -0.010 0.000 2.152 205 E HA -0.141 4.209 4.350 0.001 0.000 0.192 205 E C 1.913 178.499 176.600 -0.023 0.000 0.983 205 E CA 0.901 57.287 56.400 -0.022 0.000 0.818 205 E CB -0.259 29.433 29.700 -0.012 0.000 0.758 205 E HN 0.284 nan 8.360 nan 0.000 0.467 206 I N 1.285 121.867 120.570 0.020 0.000 2.353 206 I HA -0.178 3.993 4.170 0.001 0.000 0.248 206 I C 2.324 178.454 176.117 0.022 0.000 1.119 206 I CA 0.471 61.809 61.300 0.062 0.000 1.417 206 I CB 0.020 38.069 38.000 0.082 0.000 1.078 206 I HN 0.006 nan 8.210 nan 0.000 0.421 207 V N 1.084 120.987 119.914 -0.019 0.000 2.358 207 V HA -0.286 3.835 4.120 0.001 0.000 0.246 207 V C 2.523 178.571 176.094 -0.076 0.000 1.047 207 V CA 1.860 64.136 62.300 -0.040 0.000 1.035 207 V CB -0.661 31.139 31.823 -0.038 0.000 0.658 207 V HN 0.405 nan 8.190 nan 0.000 0.452 208 K N 0.424 120.771 120.400 -0.087 0.000 2.057 208 K HA -0.249 4.072 4.320 0.001 0.000 0.207 208 K C 2.283 178.774 176.600 -0.182 0.000 1.049 208 K CA 1.898 58.110 56.287 -0.124 0.000 0.931 208 K CB -0.132 32.307 32.500 -0.101 0.000 0.714 208 K HN 0.391 nan 8.250 nan 0.000 0.440 209 K N -0.908 119.365 120.400 -0.211 0.000 2.062 209 K HA -0.121 4.200 4.320 0.001 0.000 0.205 209 K C 1.523 177.841 176.600 -0.470 0.000 1.051 209 K CA 1.259 57.321 56.287 -0.376 0.000 0.941 209 K CB 0.124 32.322 32.500 -0.502 0.000 0.719 209 K HN 0.330 nan 8.250 nan 0.000 0.440 210 H N -1.698 117.311 119.070 -0.102 0.000 2.885 210 H HA 0.232 4.789 4.556 0.001 0.000 0.260 210 H C 0.594 175.863 175.328 -0.100 0.000 0.985 210 H CA 0.238 56.232 56.048 -0.090 0.000 1.210 210 H CB 1.210 30.921 29.762 -0.085 0.000 1.466 210 H HN 0.024 nan 8.280 nan 0.000 0.493 211 S N 1.112 116.793 115.700 -0.031 0.000 2.601 211 S HA 0.020 4.491 4.470 0.001 0.000 0.244 211 S C 1.733 176.252 174.600 -0.136 0.000 1.001 211 S CA -0.145 58.028 58.200 -0.046 0.000 0.984 211 S CB 1.035 64.220 63.200 -0.025 0.000 0.842 211 S HN 0.231 nan 8.310 nan 0.000 0.474 212 Q N 1.110 120.721 119.800 -0.315 0.000 2.173 212 Q HA -0.092 4.249 4.340 0.001 0.000 0.208 212 Q C 0.289 175.997 176.000 -0.486 0.000 0.989 212 Q CA 1.942 57.416 55.803 -0.548 0.000 0.872 212 Q CB -0.200 27.929 28.738 -1.016 0.000 0.909 212 Q HN 0.564 nan 8.270 nan 0.000 0.420 213 F N -0.346 119.598 119.950 -0.009 0.000 2.647 213 F HA 0.297 4.825 4.527 0.002 0.000 0.300 213 F C -0.104 175.686 175.800 -0.017 0.000 1.106 213 F CA -0.805 57.185 58.000 -0.016 0.000 1.313 213 F CB 0.289 39.280 39.000 -0.016 0.000 1.007 213 F HN -0.050 nan 8.300 nan 0.000 0.536 214 I N 0.810 121.441 120.570 0.102 0.000 2.556 214 I HA 0.104 4.274 4.170 0.001 0.000 0.284 214 I C 1.486 177.621 176.117 0.030 0.000 1.114 214 I CA 0.143 61.495 61.300 0.087 0.000 1.418 214 I CB 0.562 38.619 38.000 0.094 0.000 1.394 214 I HN 0.235 nan 8.210 nan 0.000 0.552 215 G N 6.625 115.379 108.800 -0.077 0.000 3.496 215 G HA2 0.188 4.149 3.960 0.001 0.000 0.273 215 G HA3 0.188 4.149 3.960 0.001 0.000 0.273 215 G C -0.272 174.298 174.900 -0.550 0.000 1.279 215 G CA 0.081 45.011 45.100 -0.282 0.000 1.041 215 G HN 0.473 nan 8.290 nan 0.000 0.539 216 Y N -1.070 119.254 120.300 0.040 0.000 2.553 216 Y HA 0.440 4.991 4.550 0.002 0.000 0.347 216 Y C -2.262 173.669 175.900 0.053 0.000 1.019 216 Y CA -2.716 55.413 58.100 0.049 0.000 1.032 216 Y CB 1.649 40.140 38.460 0.052 0.000 1.284 216 Y HN -0.086 nan 8.280 nan 0.000 0.466 217 P HA 0.179 nan 4.420 nan 0.000 0.265 217 P C -0.876 176.509 177.300 0.142 0.000 1.193 217 P CA 0.471 63.656 63.100 0.142 0.000 0.765 217 P CB 0.446 32.226 31.700 0.132 0.000 0.823 218 I N 2.347 122.961 120.570 0.074 0.000 2.418 218 I HA 0.297 4.468 4.170 0.001 0.000 0.287 218 I C -0.057 176.065 176.117 0.008 0.000 1.008 218 I CA -0.255 61.081 61.300 0.059 0.000 1.104 218 I CB 1.910 39.934 38.000 0.041 0.000 1.264 218 I HN 0.175 nan 8.210 nan 0.000 0.438 219 T N 6.534 121.094 114.554 0.011 0.000 2.841 219 T HA 0.454 4.805 4.350 0.001 0.000 0.283 219 T C -0.637 174.015 174.700 -0.080 0.000 1.000 219 T CA -0.472 61.571 62.100 -0.094 0.000 0.977 219 T CB 1.981 70.751 68.868 -0.163 0.000 0.979 219 T HN 0.245 nan 8.240 nan 0.000 0.446 220 L N 3.525 124.634 121.223 -0.190 0.000 2.292 220 L HA 0.642 4.983 4.340 0.001 0.000 0.284 220 L C -1.542 175.144 176.870 -0.306 0.000 1.065 220 L CA -0.256 54.514 54.840 -0.117 0.000 0.806 220 L CB -0.073 41.935 42.059 -0.085 0.000 1.175 220 L HN 0.576 nan 8.230 nan 0.000 0.431 221 F N 5.038 124.982 119.950 -0.010 0.000 2.434 221 F HA 0.390 4.918 4.527 0.002 0.000 0.355 221 F C -0.154 175.646 175.800 -0.001 0.000 1.115 221 F CA -0.884 57.110 58.000 -0.009 0.000 1.010 221 F CB 1.562 40.555 39.000 -0.011 0.000 1.234 221 F HN 0.081 nan 8.300 nan 0.000 0.439 222 V N 3.083 123.067 119.914 0.117 0.000 2.439 222 V HA 0.078 4.199 4.120 0.001 0.000 0.271 222 V C 0.206 176.354 176.094 0.091 0.000 1.040 222 V CA -0.397 61.952 62.300 0.082 0.000 1.002 222 V CB 0.874 32.721 31.823 0.039 0.000 1.000 222 V HN 0.705 nan 8.190 nan 0.000 0.477 223 E N 5.873 126.120 120.200 0.080 0.000 2.174 223 E HA 0.466 4.817 4.350 0.001 0.000 0.282 223 E C -0.821 175.805 176.600 0.043 0.000 0.992 223 E CA -0.726 55.711 56.400 0.062 0.000 0.803 223 E CB 0.789 30.519 29.700 0.049 0.000 1.090 223 E HN 0.655 nan 8.360 nan 0.000 0.396 224 K N 4.039 124.462 120.400 0.038 0.000 2.541 224 K HA 0.213 4.534 4.320 0.001 0.000 0.250 224 K C -0.982 175.633 176.600 0.025 0.000 0.950 224 K CA -0.685 55.619 56.287 0.029 0.000 0.805 224 K CB 2.100 34.615 32.500 0.027 0.000 1.166 224 K HN 0.482 nan 8.250 nan 0.000 0.430 225 E N 4.560 124.773 120.200 0.022 0.000 2.289 225 E HA 0.182 4.533 4.350 0.001 0.000 0.278 225 E C -0.525 176.085 176.600 0.018 0.000 1.032 225 E CA -0.351 56.061 56.400 0.019 0.000 0.854 225 E CB 0.671 30.382 29.700 0.019 0.000 1.046 225 E HN 0.398 nan 8.360 nan 0.000 0.409 226 L N 0.000 121.233 121.223 0.016 0.000 2.949 226 L HA 0.000 4.341 4.340 0.001 0.000 0.249 226 L CA 0.000 54.849 54.840 0.015 0.000 0.813 226 L CB 0.000 42.068 42.059 0.014 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502