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 3k8o_1_S DATA FIRST_RESID 4 DATA SEQUENCE GYTYEDYKNT AEWLLSHTKH RPQVAIICGS GLGGLTDKLT QAQIFDYSEI DATA SEQUENCE PNFPRSTVPG HAGRLVFGFL NGRACVMMQG RFHMYEGYPL WKVTFPVRVF DATA SEQUENCE HLLGVDTLVV TNAAGGLNPK FEVGDIMLIR DHINLPGFSG QNPLRGPNDE DATA SEQUENCE RFGDRFPAMS DAYDRTMRQR ALSTWKQMGE QRELQEGTYV MVAGPSFETV DATA SEQUENCE AECRVLQKLG ADAVGMSTVP EVIVARHCGL RVFGFSLITN KVIMDYESLE DATA SEQUENCE KANHEEVLAA GKQAAQKLEQ FVSILMASIP LP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.405 174.900 -0.824 0.000 0.946 4 G CA 0.000 44.346 45.100 -1.257 0.000 0.502 5 Y N 3.087 123.094 120.300 -0.488 0.000 2.342 5 Y HA 0.559 5.110 4.550 0.001 0.000 0.338 5 Y C 0.960 176.868 175.900 0.015 0.000 0.965 5 Y CA -1.088 56.895 58.100 -0.195 0.000 1.159 5 Y CB 1.268 39.597 38.460 -0.217 0.000 1.157 5 Y HN 0.154 nan 8.280 nan 0.000 0.486 6 T N -0.720 113.968 114.554 0.224 0.000 2.868 6 T HA 0.004 4.355 4.350 0.001 0.000 0.292 6 T C 1.038 176.028 174.700 0.484 0.000 1.028 6 T CA -0.359 61.903 62.100 0.271 0.000 1.059 6 T CB 0.590 69.560 68.868 0.170 0.000 0.991 6 T HN 0.650 nan 8.240 nan 0.000 0.531 7 Y N 1.474 122.010 120.300 0.393 0.000 2.256 7 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 7 Y C 2.192 178.293 175.900 0.336 0.000 1.155 7 Y CA 1.991 60.346 58.100 0.426 0.000 1.203 7 Y CB -0.407 38.132 38.460 0.131 0.000 0.980 7 Y HN 0.781 nan 8.280 nan 0.000 0.530 8 E N 0.321 120.689 120.200 0.280 0.000 2.077 8 E HA -0.193 4.158 4.350 0.001 0.000 0.193 8 E C 1.887 178.541 176.600 0.090 0.000 0.989 8 E CA 1.564 58.056 56.400 0.154 0.000 0.800 8 E CB -0.390 29.400 29.700 0.151 0.000 0.746 8 E HN 0.536 nan 8.360 nan 0.000 0.452 9 D N -0.311 120.158 120.400 0.115 0.000 2.084 9 D HA -0.164 4.477 4.640 0.001 0.000 0.194 9 D C 1.966 178.278 176.300 0.019 0.000 0.990 9 D CA 1.122 55.150 54.000 0.047 0.000 0.826 9 D CB -0.445 40.368 40.800 0.022 0.000 0.971 9 D HN 0.289 nan 8.370 nan 0.000 0.453 10 Y N 1.323 121.617 120.300 -0.010 0.000 2.151 10 Y HA -0.173 4.377 4.550 0.002 0.000 0.284 10 Y C 2.546 178.342 175.900 -0.173 0.000 1.166 10 Y CA 1.136 59.126 58.100 -0.184 0.000 1.163 10 Y CB -0.249 38.104 38.460 -0.178 0.000 0.974 10 Y HN -0.102 nan 8.280 nan 0.000 0.511 11 K N 0.087 120.449 120.400 -0.063 0.000 2.147 11 K HA -0.186 4.135 4.320 0.001 0.000 0.205 11 K C 1.648 178.264 176.600 0.027 0.000 1.049 11 K CA 1.310 57.547 56.287 -0.083 0.000 0.936 11 K CB -0.068 32.353 32.500 -0.133 0.000 0.722 11 K HN 0.306 nan 8.250 nan 0.000 0.446 12 N N -0.024 118.709 118.700 0.055 0.000 2.062 12 N HA -0.109 4.631 4.740 0.001 0.000 0.191 12 N C 1.739 177.336 175.510 0.145 0.000 1.042 12 N CA 1.678 54.787 53.050 0.099 0.000 0.845 12 N CB -0.811 37.724 38.487 0.079 0.000 1.024 12 N HN 0.100 nan 8.380 nan 0.000 0.424 13 T N 1.475 116.108 114.554 0.132 0.000 2.635 13 T HA -0.143 4.207 4.350 0.001 0.000 0.267 13 T C 1.964 176.779 174.700 0.192 0.000 1.040 13 T CA 1.737 63.936 62.100 0.165 0.000 1.156 13 T CB -0.552 68.477 68.868 0.269 0.000 0.863 13 T HN 0.363 nan 8.240 nan 0.000 0.430 14 A N 1.390 124.292 122.820 0.137 0.000 1.883 14 A HA -0.197 4.123 4.320 0.001 0.000 0.217 14 A C 2.232 179.904 177.584 0.146 0.000 1.186 14 A CA 1.979 54.099 52.037 0.140 0.000 0.624 14 A CB -0.633 18.421 19.000 0.090 0.000 0.822 14 A HN 0.604 nan 8.150 nan 0.000 0.444 15 E N -1.906 118.375 120.200 0.136 0.000 2.047 15 E HA -0.207 4.144 4.350 0.001 0.000 0.191 15 E C 1.744 178.441 176.600 0.161 0.000 0.987 15 E CA 1.048 57.520 56.400 0.118 0.000 0.799 15 E CB -0.256 29.504 29.700 0.099 0.000 0.752 15 E HN 0.807 nan 8.360 nan 0.000 0.449 16 W N 1.731 123.055 121.300 0.041 0.000 2.301 16 W HA -0.288 4.372 4.660 0.001 0.000 0.325 16 W C 1.824 178.386 176.519 0.072 0.000 1.250 16 W CA 1.748 59.134 57.345 0.068 0.000 1.261 16 W CB -0.412 29.027 29.460 -0.035 0.000 1.157 16 W HN -0.003 nan 8.180 nan 0.000 0.473 17 L N -0.419 121.001 121.223 0.329 0.000 1.956 17 L HA -0.329 4.012 4.340 0.001 0.000 0.216 17 L C 2.490 179.309 176.870 -0.085 0.000 1.073 17 L CA 1.328 56.206 54.840 0.062 0.000 0.762 17 L CB -1.466 40.703 42.059 0.182 0.000 0.889 17 L HN 0.052 nan 8.230 nan 0.000 0.433 18 L N -0.286 120.937 121.223 0.001 0.000 2.103 18 L HA -0.276 4.065 4.340 0.001 0.000 0.215 18 L C 2.557 179.368 176.870 -0.099 0.000 1.080 18 L CA 1.758 56.577 54.840 -0.035 0.000 0.764 18 L CB -1.225 40.843 42.059 0.014 0.000 0.890 18 L HN 0.215 nan 8.230 nan 0.000 0.435 19 S N -2.372 113.251 115.700 -0.128 0.000 2.562 19 S HA -0.032 4.438 4.470 0.001 0.000 0.221 19 S C 1.034 175.347 174.600 -0.478 0.000 0.975 19 S CA 0.333 58.373 58.200 -0.265 0.000 0.918 19 S CB -0.219 62.803 63.200 -0.297 0.000 0.772 19 S HN 0.571 nan 8.310 nan 0.000 0.531 20 H N -0.027 118.803 119.070 -0.399 0.000 2.784 20 H HA 0.382 4.939 4.556 0.001 0.000 0.273 20 H C 0.125 175.417 175.328 -0.060 0.000 1.112 20 H CA 0.043 55.898 56.048 -0.321 0.000 1.162 20 H CB 0.935 30.325 29.762 -0.620 0.000 1.586 20 H HN 0.135 nan 8.280 nan 0.000 0.548 21 T N -0.785 113.732 114.554 -0.062 0.000 2.982 21 T HA 0.206 4.557 4.350 0.001 0.000 0.321 21 T C 0.059 174.680 174.700 -0.133 0.000 1.229 21 T CA -0.713 61.342 62.100 -0.075 0.000 1.044 21 T CB 1.076 69.853 68.868 -0.152 0.000 1.184 21 T HN -0.080 nan 8.240 nan 0.000 0.477 22 K N 1.587 121.902 120.400 -0.141 0.000 2.459 22 K HA 0.179 4.499 4.320 0.001 0.000 0.193 22 K C 0.670 177.164 176.600 -0.177 0.000 1.030 22 K CA 0.313 56.504 56.287 -0.160 0.000 1.026 22 K CB -0.145 32.254 32.500 -0.169 0.000 0.809 22 K HN 0.535 nan 8.250 nan 0.000 0.504 23 H N 1.288 120.299 119.070 -0.099 0.000 2.803 23 H HA 0.139 4.695 4.556 0.001 0.000 0.330 23 H C -0.023 175.296 175.328 -0.015 0.000 1.057 23 H CA 0.356 56.370 56.048 -0.057 0.000 1.458 23 H CB 0.718 30.468 29.762 -0.019 0.000 1.470 23 H HN -0.191 nan 8.280 nan 0.000 0.560 24 R N 4.020 124.594 120.500 0.124 0.000 2.443 24 R HA 0.242 4.583 4.340 0.001 0.000 0.287 24 R C -2.542 173.810 176.300 0.086 0.000 1.425 24 R CA -1.851 54.312 56.100 0.105 0.000 1.300 24 R CB 0.921 31.259 30.300 0.063 0.000 1.129 24 R HN 0.532 nan 8.270 nan 0.000 0.577 25 P HA 0.159 nan 4.420 nan 0.000 0.280 25 P C 0.092 177.387 177.300 -0.008 0.000 1.244 25 P CA -0.287 62.816 63.100 0.006 0.000 0.784 25 P CB 1.599 33.275 31.700 -0.040 0.000 0.913 26 Q N 1.690 121.476 119.800 -0.023 0.000 2.297 26 Q HA 0.088 4.429 4.340 0.001 0.000 0.203 26 Q C -0.163 175.820 176.000 -0.029 0.000 0.931 26 Q CA 0.794 56.593 55.803 -0.007 0.000 0.885 26 Q CB 0.482 29.227 28.738 0.012 0.000 0.991 26 Q HN 0.305 nan 8.270 nan 0.000 0.498 27 V N 1.380 121.254 119.914 -0.068 0.000 2.459 27 V HA 0.617 4.738 4.120 0.001 0.000 0.295 27 V C -0.501 175.490 176.094 -0.171 0.000 1.029 27 V CA -0.666 61.587 62.300 -0.078 0.000 0.874 27 V CB 1.348 33.138 31.823 -0.056 0.000 0.985 27 V HN 0.254 nan 8.190 nan 0.000 0.438 28 A N 6.097 128.810 122.820 -0.179 0.000 2.317 28 A HA 0.907 5.228 4.320 0.001 0.000 0.327 28 A C -0.688 176.811 177.584 -0.141 0.000 1.178 28 A CA -0.542 51.294 52.037 -0.336 0.000 0.817 28 A CB 0.674 19.282 19.000 -0.652 0.000 1.189 28 A HN 0.769 nan 8.150 nan 0.000 0.489 29 I N 2.699 123.183 120.570 -0.143 0.000 2.436 29 I HA 0.350 4.520 4.170 0.001 0.000 0.289 29 I C -0.940 175.182 176.117 0.008 0.000 1.010 29 I CA -0.321 60.962 61.300 -0.027 0.000 1.098 29 I CB 1.817 39.814 38.000 -0.005 0.000 1.266 29 I HN 0.482 nan 8.210 nan 0.000 0.434 30 I N 5.376 125.970 120.570 0.040 0.000 2.312 30 I HA 0.280 4.450 4.170 0.001 0.000 0.290 30 I C -0.384 175.736 176.117 0.005 0.000 1.008 30 I CA -0.309 61.019 61.300 0.047 0.000 1.226 30 I CB 1.172 39.200 38.000 0.047 0.000 1.371 30 I HN 0.559 nan 8.210 nan 0.000 0.468 31 C N 5.551 124.865 119.300 0.024 0.000 2.307 31 C HA 0.650 5.111 4.460 0.001 0.000 0.340 31 C C 1.192 176.206 174.990 0.041 0.000 1.275 31 C CA -0.579 58.445 59.018 0.010 0.000 1.811 31 C CB -0.050 27.699 27.740 0.015 0.000 2.372 31 C HN 0.948 nan 8.230 nan 0.000 0.531 32 G N 1.855 110.672 108.800 0.029 0.000 2.543 32 G HA2 0.400 4.361 3.960 0.001 0.000 0.267 32 G HA3 0.400 4.361 3.960 0.001 0.000 0.267 32 G C -0.193 174.678 174.900 -0.048 0.000 1.406 32 G CA -0.317 44.864 45.100 0.134 0.000 1.048 32 G HN 0.725 nan 8.290 nan 0.000 0.548 33 S N -0.285 115.425 115.700 0.016 0.000 2.571 33 S HA 0.370 4.840 4.470 0.001 0.000 0.297 33 S C 1.340 175.878 174.600 -0.103 0.000 1.234 33 S CA 1.042 59.169 58.200 -0.122 0.000 1.120 33 S CB 0.089 63.411 63.200 0.203 0.000 0.923 33 S HN 1.917 nan 8.310 nan 0.000 0.504 34 G N 2.758 111.463 108.800 -0.159 0.000 2.176 34 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 34 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 34 G C 0.368 175.241 174.900 -0.045 0.000 0.979 34 G CA 0.219 45.268 45.100 -0.085 0.000 0.641 34 G HN 0.662 nan 8.290 nan 0.000 0.530 35 L N 0.633 121.826 121.223 -0.050 0.000 2.700 35 L HA 0.395 4.736 4.340 0.001 0.000 0.234 35 L C 2.477 179.346 176.870 -0.002 0.000 1.156 35 L CA 0.403 55.243 54.840 -0.000 0.000 0.946 35 L CB 0.011 42.080 42.059 0.016 0.000 1.216 35 L HN 0.175 nan 8.230 nan 0.000 0.493 36 G N 0.810 109.591 108.800 -0.032 0.000 2.479 36 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 36 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 36 G C 1.521 176.421 174.900 0.000 0.000 1.115 36 G CA 0.771 45.859 45.100 -0.021 0.000 0.757 36 G HN 0.501 nan 8.290 nan 0.000 0.560 37 G N 0.746 109.552 108.800 0.010 0.000 2.498 37 G HA2 -0.067 3.893 3.960 0.001 0.000 0.219 37 G HA3 -0.067 3.893 3.960 0.001 0.000 0.219 37 G C 1.567 176.487 174.900 0.034 0.000 1.119 37 G CA 0.309 45.421 45.100 0.021 0.000 0.766 37 G HN 0.470 nan 8.290 nan 0.000 0.552 38 L N 1.348 122.598 121.223 0.045 0.000 2.549 38 L HA -0.009 4.332 4.340 0.001 0.000 0.229 38 L C 2.847 179.738 176.870 0.034 0.000 1.158 38 L CA 1.318 56.193 54.840 0.059 0.000 0.842 38 L CB -0.407 41.702 42.059 0.085 0.000 0.952 38 L HN 0.339 nan 8.230 nan 0.000 0.452 39 T N -6.080 108.485 114.554 0.018 0.000 3.081 39 T HA -0.016 4.335 4.350 0.001 0.000 0.250 39 T C 1.302 176.008 174.700 0.010 0.000 1.100 39 T CA 0.040 62.143 62.100 0.005 0.000 1.038 39 T CB -0.077 68.787 68.868 -0.006 0.000 0.962 39 T HN 0.127 nan 8.240 nan 0.000 0.516 40 D N 2.191 122.601 120.400 0.016 0.000 2.149 40 D HA -0.044 4.596 4.640 0.001 0.000 0.198 40 D C 1.805 178.118 176.300 0.021 0.000 0.990 40 D CA 1.078 55.089 54.000 0.017 0.000 0.839 40 D CB -0.029 40.782 40.800 0.019 0.000 0.948 40 D HN 0.446 nan 8.370 nan 0.000 0.460 41 K N -0.035 120.381 120.400 0.026 0.000 2.404 41 K HA 0.155 4.476 4.320 0.001 0.000 0.194 41 K C 0.386 177.010 176.600 0.040 0.000 1.023 41 K CA -0.199 56.106 56.287 0.030 0.000 1.094 41 K CB 0.451 32.968 32.500 0.029 0.000 0.841 41 K HN 0.111 nan 8.250 nan 0.000 0.523 42 L N 2.659 123.903 121.223 0.035 0.000 2.513 42 L HA 0.001 4.341 4.340 0.001 0.000 0.272 42 L C 0.766 177.679 176.870 0.072 0.000 1.187 42 L CA 0.260 55.127 54.840 0.045 0.000 0.895 42 L CB 0.356 42.418 42.059 0.005 0.000 1.147 42 L HN 0.193 nan 8.230 nan 0.000 0.483 43 T N -0.150 114.482 114.554 0.130 0.000 2.944 43 T HA 0.279 4.630 4.350 0.001 0.000 0.284 43 T C 0.164 174.996 174.700 0.220 0.000 1.010 43 T CA -0.790 61.398 62.100 0.146 0.000 1.025 43 T CB 1.488 70.435 68.868 0.132 0.000 1.079 43 T HN 0.604 nan 8.240 nan 0.000 0.516 44 Q N -0.384 119.530 119.800 0.190 0.000 2.416 44 Q HA -0.180 4.160 4.340 0.001 0.000 0.319 44 Q C 0.221 176.362 176.000 0.235 0.000 1.318 44 Q CA 0.354 56.298 55.803 0.235 0.000 0.915 44 Q CB -1.901 27.042 28.738 0.343 0.000 1.184 44 Q HN 1.002 nan 8.270 nan 0.000 0.444 45 A N 0.914 123.801 122.820 0.112 0.000 2.407 45 A HA 0.367 4.688 4.320 0.001 0.000 0.248 45 A C 0.127 177.725 177.584 0.023 0.000 1.082 45 A CA 0.088 52.140 52.037 0.024 0.000 0.785 45 A CB 0.758 19.763 19.000 0.009 0.000 1.020 45 A HN 0.392 nan 8.150 nan 0.000 0.489 46 Q N 1.641 121.422 119.800 -0.032 0.000 2.290 46 Q HA 0.577 4.918 4.340 0.001 0.000 0.269 46 Q C -1.626 174.326 176.000 -0.079 0.000 1.016 46 Q CA -0.384 55.383 55.803 -0.061 0.000 0.754 46 Q CB 1.079 29.800 28.738 -0.028 0.000 1.247 46 Q HN 0.711 nan 8.270 nan 0.000 0.451 47 I N 3.665 124.138 120.570 -0.162 0.000 2.385 47 I HA 0.397 4.568 4.170 0.001 0.000 0.294 47 I C -0.808 175.139 176.117 -0.283 0.000 0.988 47 I CA -0.483 60.755 61.300 -0.103 0.000 1.265 47 I CB 0.821 38.788 38.000 -0.055 0.000 1.388 47 I HN 0.486 nan 8.210 nan 0.000 0.480 48 F N 3.035 123.078 119.950 0.155 0.000 2.520 48 F HA 0.376 4.903 4.527 0.001 0.000 0.322 48 F C 0.251 176.103 175.800 0.087 0.000 1.103 48 F CA -0.932 57.161 58.000 0.156 0.000 0.926 48 F CB 1.157 40.300 39.000 0.238 0.000 1.154 48 F HN 0.373 nan 8.300 nan 0.000 0.453 49 D N 1.249 121.790 120.400 0.234 0.000 2.357 49 D HA 0.002 4.642 4.640 0.001 0.000 0.242 49 D C 0.854 177.287 176.300 0.223 0.000 1.153 49 D CA 0.028 54.104 54.000 0.127 0.000 0.918 49 D CB 0.694 41.551 40.800 0.096 0.000 1.181 49 D HN 0.412 nan 8.370 nan 0.000 0.435 50 Y N 0.885 121.266 120.300 0.135 0.000 2.181 50 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 50 Y C 2.653 178.585 175.900 0.053 0.000 1.146 50 Y CA 1.038 59.223 58.100 0.143 0.000 1.164 50 Y CB -1.149 37.517 38.460 0.344 0.000 0.982 50 Y HN 0.393 nan 8.280 nan 0.000 0.515 51 S N -0.004 115.827 115.700 0.218 0.000 2.420 51 S HA -0.252 4.219 4.470 0.001 0.000 0.237 51 S C 1.649 176.246 174.600 -0.004 0.000 1.023 51 S CA 1.649 59.904 58.200 0.092 0.000 0.991 51 S CB -0.524 62.728 63.200 0.086 0.000 0.792 51 S HN 0.607 nan 8.310 nan 0.000 0.488 52 E N 0.572 120.774 120.200 0.003 0.000 2.274 52 E HA 0.115 4.465 4.350 0.001 0.000 0.194 52 E C 0.117 176.404 176.600 -0.523 0.000 0.996 52 E CA 0.549 56.899 56.400 -0.083 0.000 0.840 52 E CB -0.117 29.682 29.700 0.165 0.000 0.772 52 E HN 0.662 nan 8.360 nan 0.000 0.491 53 I N 2.423 122.670 120.570 -0.538 0.000 2.321 53 I HA 0.199 4.370 4.170 0.001 0.000 0.291 53 I C -2.367 173.403 176.117 -0.577 0.000 0.998 53 I CA -2.685 58.078 61.300 -0.896 0.000 1.227 53 I CB 0.973 38.468 38.000 -0.841 0.000 1.368 53 I HN -0.335 nan 8.210 nan 0.000 0.466 54 P HA 0.006 nan 4.420 nan 0.000 0.262 54 P C -0.004 177.184 177.300 -0.188 0.000 1.182 54 P CA 0.515 63.392 63.100 -0.372 0.000 0.761 54 P CB 0.212 31.704 31.700 -0.347 0.000 0.795 55 N N -0.387 118.176 118.700 -0.228 0.000 2.936 55 N HA -0.207 4.534 4.740 0.001 0.000 0.236 55 N C -0.220 174.952 175.510 -0.564 0.000 0.930 55 N CA 0.928 53.723 53.050 -0.425 0.000 0.966 55 N CB -1.863 36.196 38.487 -0.714 0.000 1.090 55 N HN 0.329 nan 8.380 nan 0.000 0.592 56 F N 2.733 122.400 119.950 -0.471 0.000 2.543 56 F HA 0.224 4.751 4.527 0.001 0.000 0.375 56 F C -1.210 174.299 175.800 -0.485 0.000 1.075 56 F CA -1.398 56.337 58.000 -0.443 0.000 1.225 56 F CB 0.166 39.013 39.000 -0.255 0.000 1.099 56 F HN -0.066 nan 8.300 nan 0.000 0.561 57 P HA 0.123 nan 4.420 nan 0.000 0.272 57 P C -0.838 176.222 177.300 -0.401 0.000 1.254 57 P CA -0.388 62.136 63.100 -0.958 0.000 0.795 57 P CB 0.476 30.929 31.700 -2.078 0.000 1.022 58 R N -0.183 120.278 120.500 -0.066 0.000 2.407 58 R HA 0.444 4.785 4.340 0.001 0.000 0.303 58 R C -0.386 176.314 176.300 0.666 0.000 0.981 58 R CA -0.551 55.782 56.100 0.389 0.000 0.905 58 R CB 0.042 30.499 30.300 0.261 0.000 1.099 58 R HN 0.275 nan 8.270 nan 0.000 0.459 59 S N 1.466 117.582 115.700 0.692 0.000 2.455 59 S HA 0.078 4.549 4.470 0.001 0.000 0.278 59 S C 0.960 175.746 174.600 0.310 0.000 1.216 59 S CA -0.235 58.236 58.200 0.452 0.000 1.055 59 S CB 0.611 63.996 63.200 0.308 0.000 0.939 59 S HN 0.684 nan 8.310 nan 0.000 0.494 60 T N -0.261 114.448 114.554 0.260 0.000 3.085 60 T HA 0.276 4.627 4.350 0.001 0.000 0.264 60 T C 0.162 174.950 174.700 0.147 0.000 1.019 60 T CA -0.237 61.964 62.100 0.168 0.000 0.910 60 T CB -0.053 68.878 68.868 0.105 0.000 1.059 60 T HN 0.269 nan 8.240 nan 0.000 0.542 61 V N 3.196 123.225 119.914 0.192 0.000 2.435 61 V HA 0.449 4.570 4.120 0.001 0.000 0.290 61 V C -2.471 173.805 176.094 0.304 0.000 1.030 61 V CA -2.441 59.981 62.300 0.204 0.000 0.881 61 V CB 1.517 33.453 31.823 0.188 0.000 0.983 61 V HN 0.163 nan 8.190 nan 0.000 0.445 62 P HA 0.266 nan 4.420 nan 0.000 0.264 62 P C 0.838 178.336 177.300 0.329 0.000 1.193 62 P CA 1.089 64.342 63.100 0.256 0.000 0.763 62 P CB 0.585 32.432 31.700 0.246 0.000 0.810 63 G N 1.509 110.398 108.800 0.148 0.000 2.159 63 G HA2 -0.153 3.808 3.960 0.001 0.000 0.227 63 G HA3 -0.153 3.808 3.960 0.001 0.000 0.227 63 G C -0.131 174.609 174.900 -0.266 0.000 0.986 63 G CA -0.474 44.602 45.100 -0.039 0.000 0.651 63 G HN 0.689 nan 8.290 nan 0.000 0.523 64 H N -0.572 118.567 119.070 0.115 0.000 2.906 64 H HA 0.595 5.152 4.556 0.001 0.000 0.324 64 H C 0.820 176.175 175.328 0.044 0.000 0.973 64 H CA 0.123 56.223 56.048 0.086 0.000 1.321 64 H CB 1.688 31.529 29.762 0.131 0.000 1.535 64 H HN 0.273 nan 8.280 nan 0.000 0.518 65 A N 2.222 125.079 122.820 0.060 0.000 2.081 65 A HA 0.224 4.544 4.320 0.001 0.000 0.214 65 A C 1.670 179.203 177.584 -0.085 0.000 1.158 65 A CA 0.742 52.773 52.037 -0.011 0.000 0.724 65 A CB -0.075 18.898 19.000 -0.046 0.000 0.826 65 A HN 0.958 nan 8.150 nan 0.000 0.463 66 G N -0.506 108.168 108.800 -0.211 0.000 2.248 66 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 66 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 66 G C -0.034 174.261 174.900 -1.008 0.000 1.082 66 G CA 0.330 45.123 45.100 -0.512 0.000 0.863 66 G HN 0.683 nan 8.290 nan 0.000 0.495 67 R N -1.539 118.337 120.500 -1.040 0.000 2.771 67 R HA 0.728 5.069 4.340 0.001 0.000 0.274 67 R C -1.389 174.789 176.300 -0.203 0.000 0.987 67 R CA -1.131 54.650 56.100 -0.533 0.000 0.908 67 R CB 1.818 32.008 30.300 -0.183 0.000 1.213 67 R HN 0.186 nan 8.270 nan 0.000 0.468 68 L N 1.934 123.246 121.223 0.148 0.000 2.343 68 L HA 0.432 4.773 4.340 0.001 0.000 0.278 68 L C -1.307 175.701 176.870 0.230 0.000 0.996 68 L CA -0.579 54.438 54.840 0.295 0.000 0.831 68 L CB 2.076 44.395 42.059 0.433 0.000 1.232 68 L HN 0.382 nan 8.230 nan 0.000 0.413 69 V N 4.885 124.825 119.914 0.045 0.000 2.384 69 V HA 0.467 4.588 4.120 0.001 0.000 0.287 69 V C -0.368 175.638 176.094 -0.147 0.000 1.020 69 V CA -0.584 61.725 62.300 0.015 0.000 0.850 69 V CB 1.040 32.853 31.823 -0.016 0.000 0.987 69 V HN 0.442 nan 8.190 nan 0.000 0.436 70 F N 2.883 122.753 119.950 -0.134 0.000 2.404 70 F HA 0.882 5.410 4.527 0.001 0.000 0.339 70 F C 0.936 176.362 175.800 -0.623 0.000 1.105 70 F CA 0.270 58.062 58.000 -0.345 0.000 1.087 70 F CB 1.964 40.764 39.000 -0.334 0.000 1.143 70 F HN 0.772 nan 8.300 nan 0.000 0.491 71 G N 1.609 110.141 108.800 -0.447 0.000 2.341 71 G HA2 0.454 4.415 3.960 0.001 0.000 0.299 71 G HA3 0.454 4.415 3.960 0.001 0.000 0.299 71 G C -2.251 172.441 174.900 -0.346 0.000 1.274 71 G CA -0.853 44.030 45.100 -0.362 0.000 0.853 71 G HN 0.221 nan 8.290 nan 0.000 0.493 72 F N 0.040 120.011 119.950 0.036 0.000 2.444 72 F HA 0.649 5.177 4.527 0.001 0.000 0.342 72 F C -0.080 175.728 175.800 0.013 0.000 1.121 72 F CA -0.702 57.323 58.000 0.042 0.000 0.997 72 F CB 2.127 41.166 39.000 0.064 0.000 1.130 72 F HN 0.299 nan 8.300 nan 0.000 0.454 73 L N 5.433 126.749 121.223 0.156 0.000 2.295 73 L HA 0.451 4.792 4.340 0.001 0.000 0.281 73 L C 0.192 177.114 176.870 0.088 0.000 1.018 73 L CA -0.339 54.554 54.840 0.089 0.000 0.841 73 L CB 0.260 42.337 42.059 0.030 0.000 1.218 73 L HN 0.682 nan 8.230 nan 0.000 0.424 74 N N 4.204 122.949 118.700 0.074 0.000 2.756 74 N HA -0.188 4.552 4.740 0.001 0.000 0.248 74 N C 0.956 176.497 175.510 0.051 0.000 1.062 74 N CA 1.402 54.475 53.050 0.039 0.000 0.696 74 N CB -1.012 37.480 38.487 0.008 0.000 0.946 74 N HN 1.262 nan 8.380 nan 0.000 0.548 75 G N -0.921 107.927 108.800 0.081 0.000 2.212 75 G HA2 -0.371 3.590 3.960 0.001 0.000 0.266 75 G HA3 -0.371 3.590 3.960 0.001 0.000 0.266 75 G C 0.117 175.147 174.900 0.216 0.000 0.978 75 G CA 0.914 46.057 45.100 0.071 0.000 0.632 75 G HN 0.782 nan 8.290 nan 0.000 0.537 76 R N 0.896 121.537 120.500 0.236 0.000 2.393 76 R HA 0.722 5.063 4.340 0.001 0.000 0.310 76 R C 0.361 176.774 176.300 0.188 0.000 0.968 76 R CA 0.146 56.366 56.100 0.200 0.000 0.867 76 R CB 0.978 31.323 30.300 0.075 0.000 1.124 76 R HN 0.756 nan 8.270 nan 0.000 0.450 77 A N 4.447 127.328 122.820 0.101 0.000 2.410 77 A HA 0.300 4.621 4.320 0.001 0.000 0.292 77 A C -0.370 177.109 177.584 -0.175 0.000 1.232 77 A CA -0.371 51.529 52.037 -0.227 0.000 0.893 77 A CB -0.509 18.381 19.000 -0.184 0.000 1.131 77 A HN 0.791 nan 8.150 nan 0.000 0.530 78 C N 1.374 120.540 119.300 -0.223 0.000 2.399 78 C HA 0.738 5.199 4.460 0.001 0.000 0.348 78 C C 0.420 175.223 174.990 -0.312 0.000 1.183 78 C CA -0.595 58.295 59.018 -0.212 0.000 2.023 78 C CB 1.404 29.047 27.740 -0.161 0.000 2.361 78 C HN 0.737 nan 8.230 nan 0.000 0.521 79 V N 3.751 123.407 119.914 -0.431 0.000 2.540 79 V HA 0.617 4.738 4.120 0.001 0.000 0.302 79 V C -0.771 175.025 176.094 -0.497 0.000 1.035 79 V CA -0.347 61.547 62.300 -0.677 0.000 0.873 79 V CB 1.532 32.680 31.823 -1.124 0.000 0.992 79 V HN 0.898 nan 8.190 nan 0.000 0.428 80 M N 7.002 126.397 119.600 -0.342 0.000 2.294 80 M HA 0.517 4.998 4.480 0.001 0.000 0.335 80 M C -0.629 175.658 176.300 -0.023 0.000 1.079 80 M CA -0.413 54.793 55.300 -0.156 0.000 0.982 80 M CB 2.079 34.626 32.600 -0.089 0.000 1.651 80 M HN 0.501 nan 8.290 nan 0.000 0.437 81 M N 2.680 122.331 119.600 0.086 0.000 2.108 81 M HA 0.157 4.638 4.480 0.001 0.000 0.347 81 M C 0.024 176.413 176.300 0.148 0.000 1.326 81 M CA 0.095 55.545 55.300 0.249 0.000 1.126 81 M CB 0.620 33.398 32.600 0.297 0.000 1.606 81 M HN 0.580 nan 8.290 nan 0.000 0.462 82 Q N 3.426 123.291 119.800 0.109 0.000 2.681 82 Q HA 0.437 4.778 4.340 0.001 0.000 0.222 82 Q C -0.307 175.705 176.000 0.020 0.000 1.258 82 Q CA -0.193 55.621 55.803 0.017 0.000 1.014 82 Q CB 0.414 29.128 28.738 -0.039 0.000 1.384 82 Q HN 0.953 nan 8.270 nan 0.000 0.570 83 G N 2.192 111.061 108.800 0.116 0.000 2.674 83 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 83 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 83 G C -0.980 173.981 174.900 0.101 0.000 1.195 83 G CA -0.502 44.769 45.100 0.285 0.000 0.776 83 G HN 0.663 nan 8.290 nan 0.000 0.654 84 R N -0.602 119.853 120.500 -0.075 0.000 3.076 84 R HA 0.940 5.281 4.340 0.001 0.000 0.239 84 R C -0.835 174.860 176.300 -1.007 0.000 1.392 84 R CA -1.111 54.617 56.100 -0.620 0.000 1.044 84 R CB 0.922 30.991 30.300 -0.385 0.000 1.389 84 R HN 0.575 nan 8.270 nan 0.000 0.498 85 F N -1.179 118.523 119.950 -0.413 0.000 2.579 85 F HA 0.531 5.059 4.527 0.001 0.000 0.324 85 F C -0.306 175.097 175.800 -0.662 0.000 1.058 85 F CA -0.892 56.876 58.000 -0.388 0.000 0.944 85 F CB 1.785 40.626 39.000 -0.264 0.000 1.245 85 F HN 0.477 nan 8.300 nan 0.000 0.477 86 H N 0.344 119.352 119.070 -0.102 0.000 2.821 86 H HA 0.363 4.920 4.556 0.001 0.000 0.373 86 H C 0.726 175.829 175.328 -0.376 0.000 1.165 86 H CA -0.910 54.885 56.048 -0.421 0.000 1.154 86 H CB 2.044 31.125 29.762 -1.135 0.000 1.765 86 H HN 0.719 nan 8.280 nan 0.000 0.549 87 M N 1.230 120.731 119.600 -0.164 0.000 2.082 87 M HA -0.209 4.272 4.480 0.001 0.000 0.258 87 M C 1.542 177.753 176.300 -0.149 0.000 1.069 87 M CA 1.926 57.156 55.300 -0.117 0.000 1.102 87 M CB -0.192 32.381 32.600 -0.045 0.000 1.336 87 M HN 0.897 nan 8.290 nan 0.000 0.404 88 Y N -0.775 119.504 120.300 -0.035 0.000 2.384 88 Y HA -0.152 4.399 4.550 0.001 0.000 0.289 88 Y C 1.492 177.293 175.900 -0.165 0.000 1.152 88 Y CA 1.191 59.228 58.100 -0.104 0.000 1.258 88 Y CB -1.162 37.221 38.460 -0.128 0.000 0.979 88 Y HN 0.318 nan 8.280 nan 0.000 0.549 89 E N 0.609 120.618 120.200 -0.319 0.000 2.472 89 E HA 0.064 4.415 4.350 0.001 0.000 0.200 89 E C 1.648 177.934 176.600 -0.523 0.000 1.046 89 E CA 0.621 56.785 56.400 -0.394 0.000 0.871 89 E CB -0.230 29.094 29.700 -0.625 0.000 0.806 89 E HN 0.801 nan 8.360 nan 0.000 0.533 90 G N 0.288 108.864 108.800 -0.373 0.000 2.179 90 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 90 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 90 G C -0.347 174.385 174.900 -0.280 0.000 0.990 90 G CA -0.384 44.541 45.100 -0.293 0.000 0.646 90 G HN 0.140 nan 8.290 nan 0.000 0.517 91 Y N 1.670 121.825 120.300 -0.243 0.000 2.402 91 Y HA 0.458 5.009 4.550 0.001 0.000 0.333 91 Y C -1.681 173.982 175.900 -0.394 0.000 1.076 91 Y CA -2.666 55.217 58.100 -0.361 0.000 1.299 91 Y CB 0.332 38.568 38.460 -0.373 0.000 1.197 91 Y HN 0.014 nan 8.280 nan 0.000 0.517 92 P HA 0.048 nan 4.420 nan 0.000 0.269 92 P C 0.815 177.791 177.300 -0.540 0.000 1.209 92 P CA -0.041 62.745 63.100 -0.523 0.000 0.776 92 P CB 0.825 31.927 31.700 -0.998 0.000 0.876 93 L N 1.577 122.627 121.223 -0.289 0.000 2.261 93 L HA -0.149 4.192 4.340 0.001 0.000 0.216 93 L C 2.150 178.960 176.870 -0.100 0.000 1.114 93 L CA 1.268 56.014 54.840 -0.158 0.000 0.777 93 L CB -0.762 41.267 42.059 -0.049 0.000 0.910 93 L HN 0.636 nan 8.230 nan 0.000 0.440 94 W N 0.404 121.679 121.300 -0.043 0.000 2.519 94 W HA -0.068 4.593 4.660 0.001 0.000 0.266 94 W C 1.693 178.249 176.519 0.061 0.000 1.253 94 W CA 0.283 57.635 57.345 0.011 0.000 1.274 94 W CB -0.745 28.718 29.460 0.006 0.000 1.114 94 W HN 0.149 nan 8.180 nan 0.000 0.596 95 K N 1.211 121.353 120.400 -0.430 0.000 2.044 95 K HA -0.045 4.276 4.320 0.001 0.000 0.204 95 K C 2.217 178.581 176.600 -0.394 0.000 1.045 95 K CA 1.222 57.259 56.287 -0.416 0.000 0.951 95 K CB -0.761 31.224 32.500 -0.859 0.000 0.738 95 K HN -0.068 nan 8.250 nan 0.000 0.443 96 V N 2.293 121.992 119.914 -0.359 0.000 2.250 96 V HA -0.306 3.815 4.120 0.001 0.000 0.253 96 V C 2.539 178.576 176.094 -0.095 0.000 1.065 96 V CA 2.642 64.830 62.300 -0.188 0.000 1.039 96 V CB -1.173 30.579 31.823 -0.119 0.000 0.647 96 V HN 0.594 nan 8.190 nan 0.000 0.446 97 T N -3.222 111.287 114.554 -0.074 0.000 3.081 97 T HA 0.002 4.353 4.350 0.001 0.000 0.250 97 T C 1.557 176.208 174.700 -0.082 0.000 1.100 97 T CA 0.537 62.596 62.100 -0.070 0.000 1.038 97 T CB -0.458 68.378 68.868 -0.052 0.000 0.962 97 T HN 0.368 nan 8.240 nan 0.000 0.516 98 F N 4.056 123.880 119.950 -0.209 0.000 2.082 98 F HA -0.103 4.425 4.527 0.002 0.000 0.298 98 F C -1.133 174.425 175.800 -0.402 0.000 1.091 98 F CA 1.554 59.389 58.000 -0.274 0.000 1.230 98 F CB -1.230 37.462 39.000 -0.513 0.000 0.983 98 F HN 0.195 nan 8.300 nan 0.000 0.485 99 P HA -0.142 nan 4.420 nan 0.000 0.219 99 P C 1.938 178.623 177.300 -1.024 0.000 1.146 99 P CA 1.650 64.223 63.100 -0.879 0.000 0.808 99 P CB -0.091 31.135 31.700 -0.791 0.000 0.779 100 V N -0.362 119.191 119.914 -0.600 0.000 2.427 100 V HA -0.186 3.934 4.120 0.001 0.000 0.248 100 V C 2.461 178.413 176.094 -0.237 0.000 1.051 100 V CA 1.641 63.733 62.300 -0.347 0.000 1.048 100 V CB -0.951 30.790 31.823 -0.137 0.000 0.666 100 V HN 0.055 nan 8.190 nan 0.000 0.456 101 R N -0.137 120.165 120.500 -0.330 0.000 2.115 101 R HA -0.115 4.225 4.340 0.001 0.000 0.230 101 R C 2.378 178.611 176.300 -0.111 0.000 1.111 101 R CA 1.494 57.397 56.100 -0.329 0.000 0.976 101 R CB -0.439 29.361 30.300 -0.833 0.000 0.870 101 R HN 0.544 nan 8.270 nan 0.000 0.445 102 V N -0.122 119.624 119.914 -0.279 0.000 2.427 102 V HA -0.175 3.945 4.120 0.001 0.000 0.248 102 V C 1.730 177.897 176.094 0.122 0.000 1.051 102 V CA 1.566 63.793 62.300 -0.122 0.000 1.048 102 V CB -0.487 31.207 31.823 -0.214 0.000 0.666 102 V HN 0.086 nan 8.190 nan 0.000 0.456 103 F N 1.621 121.601 119.950 0.050 0.000 2.126 103 F HA -0.073 4.455 4.527 0.001 0.000 0.299 103 F C 2.447 178.303 175.800 0.094 0.000 1.096 103 F CA 1.828 59.870 58.000 0.070 0.000 1.255 103 F CB -1.762 37.266 39.000 0.046 0.000 0.997 103 F HN 0.517 nan 8.300 nan 0.000 0.479 104 H N 0.333 119.526 119.070 0.206 0.000 2.290 104 H HA -0.156 4.401 4.556 0.001 0.000 0.298 104 H C 2.012 177.422 175.328 0.137 0.000 1.087 104 H CA 2.143 58.281 56.048 0.150 0.000 1.291 104 H CB -0.515 29.331 29.762 0.140 0.000 1.369 104 H HN 0.232 nan 8.280 nan 0.000 0.492 105 L N -0.317 120.946 121.223 0.067 0.000 2.275 105 L HA -0.114 4.227 4.340 0.001 0.000 0.215 105 L C 1.940 178.819 176.870 0.015 0.000 1.119 105 L CA 0.149 54.981 54.840 -0.013 0.000 0.790 105 L CB -0.294 41.804 42.059 0.066 0.000 0.919 105 L HN 0.289 nan 8.230 nan 0.000 0.443 106 L N -0.031 121.251 121.223 0.098 0.000 2.275 106 L HA 0.008 4.349 4.340 0.001 0.000 0.215 106 L C 1.691 178.599 176.870 0.063 0.000 1.119 106 L CA 1.588 56.503 54.840 0.124 0.000 0.790 106 L CB -1.052 41.145 42.059 0.231 0.000 0.919 106 L HN 0.434 nan 8.230 nan 0.000 0.443 107 G N -1.867 106.937 108.800 0.007 0.000 2.154 107 G HA2 -0.202 3.759 3.960 0.001 0.000 0.186 107 G HA3 -0.202 3.759 3.960 0.001 0.000 0.186 107 G C 0.226 175.133 174.900 0.012 0.000 1.000 107 G CA -0.015 45.072 45.100 -0.020 0.000 0.664 107 G HN 0.067 nan 8.290 nan 0.000 0.513 108 V N 1.997 121.939 119.914 0.047 0.000 2.585 108 V HA 0.373 4.493 4.120 0.001 0.000 0.296 108 V C 1.274 177.414 176.094 0.076 0.000 1.035 108 V CA 1.217 63.548 62.300 0.052 0.000 1.084 108 V CB 1.428 33.287 31.823 0.060 0.000 0.953 108 V HN 0.558 nan 8.190 nan 0.000 0.483 109 D N 1.378 121.813 120.400 0.059 0.000 2.469 109 D HA 0.089 4.729 4.640 0.001 0.000 0.213 109 D C 0.296 176.641 176.300 0.074 0.000 1.135 109 D CA 0.004 54.050 54.000 0.077 0.000 0.834 109 D CB 0.549 41.384 40.800 0.058 0.000 1.009 109 D HN 0.477 nan 8.370 nan 0.000 0.507 110 T N 0.863 115.454 114.554 0.061 0.000 2.937 110 T HA 0.445 4.796 4.350 0.001 0.000 0.297 110 T C -1.345 173.394 174.700 0.065 0.000 0.991 110 T CA -0.669 61.468 62.100 0.062 0.000 0.990 110 T CB 1.903 70.797 68.868 0.044 0.000 0.991 110 T HN 0.084 nan 8.240 nan 0.000 0.440 111 L N 5.069 126.346 121.223 0.090 0.000 2.287 111 L HA 0.799 5.140 4.340 0.001 0.000 0.287 111 L C -0.461 176.489 176.870 0.132 0.000 1.022 111 L CA -0.710 54.190 54.840 0.100 0.000 0.814 111 L CB 1.172 43.297 42.059 0.110 0.000 1.217 111 L HN 0.508 nan 8.230 nan 0.000 0.420 112 V N 7.060 127.052 119.914 0.129 0.000 2.370 112 V HA 0.702 4.823 4.120 0.001 0.000 0.283 112 V C -0.565 175.593 176.094 0.107 0.000 1.023 112 V CA -0.324 62.096 62.300 0.199 0.000 0.857 112 V CB 1.589 33.593 31.823 0.302 0.000 0.985 112 V HN 0.682 nan 8.190 nan 0.000 0.443 113 V N 3.895 123.851 119.914 0.069 0.000 2.532 113 V HA 0.948 5.069 4.120 0.001 0.000 0.295 113 V C 0.231 176.204 176.094 -0.202 0.000 1.041 113 V CA 0.257 62.534 62.300 -0.038 0.000 0.926 113 V CB 1.139 32.945 31.823 -0.029 0.000 0.992 113 V HN 1.155 nan 8.190 nan 0.000 0.457 114 T N 0.838 115.237 114.554 -0.258 0.000 2.906 114 T HA 0.706 5.057 4.350 0.001 0.000 0.295 114 T C -0.892 173.667 174.700 -0.234 0.000 1.075 114 T CA -0.665 61.160 62.100 -0.459 0.000 1.005 114 T CB 2.083 70.622 68.868 -0.549 0.000 1.136 114 T HN 1.275 nan 8.240 nan 0.000 0.498 115 N N -0.036 118.542 118.700 -0.204 0.000 2.745 115 N HA 0.491 5.232 4.740 0.001 0.000 0.256 115 N C -1.168 174.365 175.510 0.038 0.000 1.268 115 N CA -1.185 51.849 53.050 -0.027 0.000 0.887 115 N CB 1.848 40.320 38.487 -0.026 0.000 1.575 115 N HN 0.963 nan 8.380 nan 0.000 0.496 116 A N 0.425 123.319 122.820 0.122 0.000 2.354 116 A HA 0.768 5.088 4.320 0.001 0.000 0.269 116 A C -0.144 177.565 177.584 0.209 0.000 1.109 116 A CA -0.017 52.106 52.037 0.142 0.000 0.800 116 A CB 0.391 19.475 19.000 0.141 0.000 1.045 116 A HN 0.980 nan 8.150 nan 0.000 0.489 117 A N 1.088 124.024 122.820 0.194 0.000 2.556 117 A HA 0.781 5.102 4.320 0.001 0.000 0.294 117 A C 0.090 177.771 177.584 0.161 0.000 1.091 117 A CA -0.081 52.095 52.037 0.232 0.000 0.704 117 A CB 1.238 20.422 19.000 0.308 0.000 1.300 117 A HN 1.839 nan 8.150 nan 0.000 0.406 118 G N -0.003 108.879 108.800 0.137 0.000 2.338 118 G HA2 0.513 4.474 3.960 0.001 0.000 0.298 118 G HA3 0.513 4.474 3.960 0.001 0.000 0.298 118 G C 0.370 175.326 174.900 0.092 0.000 1.140 118 G CA 0.175 45.329 45.100 0.089 0.000 0.860 118 G HN 1.283 nan 8.290 nan 0.000 0.470 119 G N 1.249 110.109 108.800 0.099 0.000 2.372 119 G HA2 0.345 4.306 3.960 0.001 0.000 0.286 119 G HA3 0.345 4.306 3.960 0.001 0.000 0.286 119 G C 0.901 175.819 174.900 0.029 0.000 1.153 119 G CA -0.453 44.735 45.100 0.147 0.000 0.985 119 G HN 0.556 nan 8.290 nan 0.000 0.429 120 L N 2.461 123.672 121.223 -0.019 0.000 2.127 120 L HA 0.083 4.424 4.340 0.001 0.000 0.203 120 L C 1.530 178.285 176.870 -0.193 0.000 1.080 120 L CA -0.031 54.753 54.840 -0.094 0.000 0.768 120 L CB -0.225 41.782 42.059 -0.088 0.000 0.924 120 L HN 0.406 nan 8.230 nan 0.000 0.444 121 N N 1.531 119.997 118.700 -0.390 0.000 2.438 121 N HA -0.001 4.740 4.740 0.001 0.000 0.267 121 N C -1.625 173.628 175.510 -0.428 0.000 1.222 121 N CA -1.243 51.438 53.050 -0.615 0.000 0.930 121 N CB 1.261 38.906 38.487 -1.404 0.000 1.083 121 N HN -0.056 nan 8.380 nan 0.000 0.476 122 P HA -0.178 nan 4.420 nan 0.000 0.217 122 P C 0.413 177.662 177.300 -0.085 0.000 1.148 122 P CA 1.489 64.510 63.100 -0.131 0.000 0.828 122 P CB 0.295 31.934 31.700 -0.101 0.000 0.783 123 K N -1.639 118.689 120.400 -0.121 0.000 2.525 123 K HA 0.046 4.366 4.320 0.001 0.000 0.192 123 K C 0.509 177.250 176.600 0.234 0.000 1.029 123 K CA 0.263 56.565 56.287 0.024 0.000 1.029 123 K CB -0.161 32.355 32.500 0.026 0.000 0.814 123 K HN 0.154 nan 8.250 nan 0.000 0.503 124 F N 2.221 122.153 119.950 -0.030 0.000 2.384 124 F HA 0.231 4.759 4.527 0.001 0.000 0.338 124 F C 0.968 176.754 175.800 -0.023 0.000 1.103 124 F CA -1.165 56.817 58.000 -0.030 0.000 1.157 124 F CB 0.571 39.554 39.000 -0.029 0.000 1.167 124 F HN -0.136 nan 8.300 nan 0.000 0.529 125 E N 1.023 121.315 120.200 0.153 0.000 2.249 125 E HA 0.400 4.751 4.350 0.001 0.000 0.263 125 E C -0.906 175.721 176.600 0.046 0.000 0.950 125 E CA -1.013 55.432 56.400 0.075 0.000 0.827 125 E CB 2.854 32.580 29.700 0.044 0.000 1.220 125 E HN 0.383 nan 8.360 nan 0.000 0.411 126 V N -1.003 118.930 119.914 0.031 0.000 2.599 126 V HA 0.436 4.557 4.120 0.001 0.000 0.300 126 V C 0.988 177.087 176.094 0.007 0.000 1.034 126 V CA 0.862 63.172 62.300 0.017 0.000 1.115 126 V CB 0.066 31.894 31.823 0.008 0.000 0.934 126 V HN 0.979 nan 8.190 nan 0.000 0.485 127 G N 2.679 111.480 108.800 0.002 0.000 2.194 127 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 127 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 127 G C -0.090 174.799 174.900 -0.019 0.000 0.987 127 G CA 0.121 45.222 45.100 0.001 0.000 0.635 127 G HN 0.877 nan 8.290 nan 0.000 0.520 128 D N 0.593 120.956 120.400 -0.062 0.000 2.414 128 D HA 0.417 5.058 4.640 0.001 0.000 0.242 128 D C 1.031 177.218 176.300 -0.189 0.000 1.129 128 D CA 0.164 54.074 54.000 -0.150 0.000 0.885 128 D CB 0.743 41.379 40.800 -0.274 0.000 1.198 128 D HN 0.358 nan 8.370 nan 0.000 0.437 129 I N 2.415 122.832 120.570 -0.255 0.000 2.342 129 I HA 0.186 4.357 4.170 0.001 0.000 0.291 129 I C 0.430 176.280 176.117 -0.445 0.000 1.010 129 I CA -0.238 60.867 61.300 -0.326 0.000 1.308 129 I CB 0.864 38.540 38.000 -0.541 0.000 1.400 129 I HN 0.115 nan 8.210 nan 0.000 0.488 130 M N 7.704 127.116 119.600 -0.314 0.000 2.125 130 M HA 0.400 4.880 4.480 0.001 0.000 0.321 130 M C -1.170 175.036 176.300 -0.156 0.000 0.983 130 M CA -0.802 54.296 55.300 -0.336 0.000 0.934 130 M CB 1.415 33.782 32.600 -0.388 0.000 1.542 130 M HN 0.499 nan 8.290 nan 0.000 0.424 131 L N 5.776 126.888 121.223 -0.185 0.000 2.534 131 L HA 0.128 4.468 4.340 0.001 0.000 0.271 131 L C -0.347 176.407 176.870 -0.194 0.000 1.178 131 L CA 0.119 54.868 54.840 -0.152 0.000 0.907 131 L CB 0.320 42.310 42.059 -0.114 0.000 1.164 131 L HN 0.682 nan 8.230 nan 0.000 0.482 132 I N 5.382 125.773 120.570 -0.299 0.000 2.406 132 I HA 0.006 4.177 4.170 0.001 0.000 0.293 132 I C 1.365 177.118 176.117 -0.607 0.000 1.101 132 I CA 0.392 61.415 61.300 -0.461 0.000 1.334 132 I CB 0.513 38.138 38.000 -0.626 0.000 1.421 132 I HN 0.643 nan 8.210 nan 0.000 0.513 133 R N 3.556 123.826 120.500 -0.383 0.000 2.223 133 R HA 0.106 4.447 4.340 0.001 0.000 0.198 133 R C -0.081 176.083 176.300 -0.226 0.000 0.984 133 R CA 0.662 56.630 56.100 -0.220 0.000 1.018 133 R CB 0.439 30.688 30.300 -0.084 0.000 0.945 133 R HN 0.676 nan 8.270 nan 0.000 0.479 134 D N -1.184 119.003 120.400 -0.356 0.000 2.755 134 D HA 0.107 4.748 4.640 0.001 0.000 0.277 134 D C -1.708 174.550 176.300 -0.070 0.000 1.261 134 D CA -0.489 53.420 54.000 -0.151 0.000 0.759 134 D CB 1.123 41.906 40.800 -0.029 0.000 1.279 134 D HN 0.323 nan 8.370 nan 0.000 0.420 135 H N -0.724 118.434 119.070 0.147 0.000 2.946 135 H HA 0.718 5.275 4.556 0.001 0.000 0.365 135 H C -0.833 174.549 175.328 0.089 0.000 1.197 135 H CA -1.026 55.116 56.048 0.158 0.000 1.131 135 H CB 1.598 31.527 29.762 0.277 0.000 1.849 135 H HN 0.235 nan 8.280 nan 0.000 0.555 136 I N 2.362 123.097 120.570 0.274 0.000 2.411 136 I HA 0.063 4.234 4.170 0.001 0.000 0.284 136 I C -0.205 175.857 176.117 -0.093 0.000 1.012 136 I CA -0.676 60.667 61.300 0.072 0.000 1.119 136 I CB 1.378 39.377 38.000 -0.002 0.000 1.261 136 I HN 0.505 nan 8.210 nan 0.000 0.448 137 N N 6.816 125.384 118.700 -0.221 0.000 3.034 137 N HA 0.138 4.879 4.740 0.001 0.000 0.265 137 N C 0.735 175.920 175.510 -0.541 0.000 1.166 137 N CA -0.227 52.626 53.050 -0.328 0.000 1.081 137 N CB 0.534 38.878 38.487 -0.238 0.000 1.378 137 N HN 0.483 nan 8.380 nan 0.000 0.520 138 L N 3.477 124.452 121.223 -0.413 0.000 2.012 138 L HA -0.013 4.327 4.340 0.001 0.000 0.210 138 L C -0.555 176.234 176.870 -0.136 0.000 1.073 138 L CA 1.788 56.439 54.840 -0.316 0.000 0.748 138 L CB -1.538 40.445 42.059 -0.127 0.000 0.891 138 L HN 0.406 nan 8.230 nan 0.000 0.431 139 P HA -0.104 nan 4.420 nan 0.000 0.218 139 P C 1.674 178.975 177.300 0.002 0.000 1.148 139 P CA 1.574 64.661 63.100 -0.022 0.000 0.822 139 P CB -0.232 31.454 31.700 -0.024 0.000 0.784 140 G N -0.389 108.381 108.800 -0.050 0.000 2.491 140 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 140 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 140 G C 1.247 176.242 174.900 0.159 0.000 1.180 140 G CA 0.618 45.727 45.100 0.014 0.000 0.774 140 G HN 0.085 nan 8.290 nan 0.000 0.562 141 F N 1.966 121.941 119.950 0.041 0.000 2.141 141 F HA -0.162 4.366 4.527 0.001 0.000 0.300 141 F C 2.996 178.815 175.800 0.032 0.000 1.079 141 F CA 1.347 59.370 58.000 0.039 0.000 1.264 141 F CB -0.911 38.110 39.000 0.035 0.000 1.011 141 F HN 0.348 nan 8.300 nan 0.000 0.487 142 S N -1.367 114.468 115.700 0.226 0.000 2.557 142 S HA 0.456 4.927 4.470 0.001 0.000 0.223 142 S C 1.449 176.105 174.600 0.093 0.000 0.969 142 S CA 0.461 58.742 58.200 0.135 0.000 0.927 142 S CB 0.335 63.602 63.200 0.111 0.000 0.806 142 S HN 0.610 nan 8.310 nan 0.000 0.489 143 G N 0.661 109.520 108.800 0.097 0.000 2.229 143 G HA2 -0.143 3.818 3.960 0.001 0.000 0.189 143 G HA3 -0.143 3.818 3.960 0.001 0.000 0.189 143 G C -0.046 174.890 174.900 0.060 0.000 1.000 143 G CA -0.330 44.814 45.100 0.074 0.000 0.663 143 G HN 0.422 nan 8.290 nan 0.000 0.493 144 Q N 1.367 121.198 119.800 0.051 0.000 2.835 144 Q HA 0.301 4.642 4.340 0.001 0.000 0.235 144 Q C -0.490 175.523 176.000 0.022 0.000 1.313 144 Q CA -0.022 55.800 55.803 0.031 0.000 1.053 144 Q CB 0.241 28.990 28.738 0.017 0.000 1.443 144 Q HN 0.509 nan 8.270 nan 0.000 0.576 145 N N 2.193 120.912 118.700 0.031 0.000 2.352 145 N HA 0.253 4.994 4.740 0.001 0.000 0.291 145 N C -2.142 173.379 175.510 0.018 0.000 1.040 145 N CA -1.720 51.342 53.050 0.019 0.000 0.864 145 N CB 2.197 40.706 38.487 0.036 0.000 1.440 145 N HN -0.000 nan 8.380 nan 0.000 0.483 146 P HA -0.051 nan 4.420 nan 0.000 0.231 146 P C 0.954 178.250 177.300 -0.007 0.000 1.158 146 P CA 0.379 63.491 63.100 0.020 0.000 0.763 146 P CB 0.580 32.272 31.700 -0.013 0.000 0.805 147 L N -1.185 120.003 121.223 -0.059 0.000 2.640 147 L HA 0.239 4.580 4.340 0.001 0.000 0.230 147 L C 1.388 178.207 176.870 -0.084 0.000 1.123 147 L CA -0.284 54.471 54.840 -0.141 0.000 0.900 147 L CB -0.984 40.947 42.059 -0.213 0.000 1.146 147 L HN -0.131 nan 8.230 nan 0.000 0.484 148 R N 0.225 120.714 120.500 -0.019 0.000 2.640 148 R HA 0.375 4.716 4.340 0.001 0.000 0.270 148 R C 0.455 176.743 176.300 -0.021 0.000 1.024 148 R CA 1.104 57.202 56.100 -0.003 0.000 1.085 148 R CB 0.041 30.360 30.300 0.033 0.000 0.963 148 R HN 0.335 nan 8.270 nan 0.000 0.426 149 G N 3.786 112.568 108.800 -0.031 0.000 2.483 149 G HA2 -0.171 3.789 3.960 0.001 0.000 0.521 149 G HA3 -0.171 3.789 3.960 0.001 0.000 0.521 149 G C -2.583 172.284 174.900 -0.054 0.000 1.278 149 G CA -1.060 44.013 45.100 -0.044 0.000 0.965 149 G HN 0.555 nan 8.290 nan 0.000 0.504 150 P HA 0.252 nan 4.420 nan 0.000 0.264 150 P C -0.026 177.254 177.300 -0.034 0.000 1.183 150 P CA 0.093 63.169 63.100 -0.040 0.000 0.763 150 P CB 0.377 32.061 31.700 -0.027 0.000 0.807 151 N N 1.911 120.587 118.700 -0.040 0.000 2.518 151 N HA 0.154 4.895 4.740 0.001 0.000 0.283 151 N C -0.888 174.646 175.510 0.041 0.000 1.119 151 N CA -0.253 52.793 53.050 -0.006 0.000 0.983 151 N CB 0.468 38.930 38.487 -0.041 0.000 1.139 151 N HN 0.204 nan 8.380 nan 0.000 0.465 152 D N 1.904 122.380 120.400 0.127 0.000 2.427 152 D HA 0.140 4.781 4.640 0.001 0.000 0.226 152 D C 0.408 176.736 176.300 0.046 0.000 1.076 152 D CA -0.217 53.840 54.000 0.096 0.000 0.849 152 D CB 0.815 41.739 40.800 0.205 0.000 1.052 152 D HN 0.480 nan 8.370 nan 0.000 0.515 153 E N 2.645 122.815 120.200 -0.050 0.000 2.267 153 E HA -0.159 4.192 4.350 0.001 0.000 0.197 153 E C 1.512 178.015 176.600 -0.162 0.000 0.998 153 E CA 0.590 56.937 56.400 -0.087 0.000 0.830 153 E CB 0.232 29.881 29.700 -0.086 0.000 0.751 153 E HN 0.527 nan 8.360 nan 0.000 0.491 154 R N -0.723 119.602 120.500 -0.291 0.000 2.127 154 R HA -0.131 4.210 4.340 0.001 0.000 0.238 154 R C 1.935 177.984 176.300 -0.417 0.000 1.134 154 R CA 1.174 56.991 56.100 -0.472 0.000 0.975 154 R CB -0.125 29.590 30.300 -0.975 0.000 0.865 154 R HN 0.131 nan 8.270 nan 0.000 0.447 155 F N -1.104 118.773 119.950 -0.122 0.000 2.208 155 F HA 0.271 4.799 4.527 0.001 0.000 0.282 155 F C 1.543 177.100 175.800 -0.405 0.000 1.071 155 F CA 1.008 58.888 58.000 -0.200 0.000 1.228 155 F CB -0.347 38.597 39.000 -0.092 0.000 1.088 155 F HN 0.046 nan 8.300 nan 0.000 0.512 156 G N -1.413 107.192 108.800 -0.325 0.000 2.650 156 G HA2 0.317 4.277 3.960 0.001 0.000 0.310 156 G HA3 0.317 4.277 3.960 0.001 0.000 0.310 156 G C -1.840 172.884 174.900 -0.293 0.000 1.270 156 G CA -0.708 44.009 45.100 -0.637 0.000 0.810 156 G HN -0.155 nan 8.290 nan 0.000 0.493 157 D N -0.498 119.784 120.400 -0.197 0.000 2.312 157 D HA 0.368 5.009 4.640 0.001 0.000 0.248 157 D C 1.370 177.706 176.300 0.061 0.000 1.086 157 D CA -0.581 53.410 54.000 -0.014 0.000 0.948 157 D CB 2.108 42.919 40.800 0.018 0.000 1.162 157 D HN 0.378 nan 8.370 nan 0.000 0.446 158 R N 0.525 120.979 120.500 -0.077 0.000 2.091 158 R HA -0.109 4.232 4.340 0.001 0.000 0.238 158 R C -0.023 175.959 176.300 -0.531 0.000 1.136 158 R CA 1.524 57.399 56.100 -0.375 0.000 0.959 158 R CB -0.166 29.773 30.300 -0.601 0.000 0.856 158 R HN 0.360 nan 8.270 nan 0.000 0.437 159 F N 2.087 122.086 119.950 0.082 0.000 2.564 159 F HA 0.401 4.928 4.527 0.001 0.000 0.361 159 F C -2.012 173.834 175.800 0.077 0.000 1.161 159 F CA -2.649 55.393 58.000 0.071 0.000 1.198 159 F CB 1.187 40.217 39.000 0.050 0.000 1.424 159 F HN 0.020 nan 8.300 nan 0.000 0.517 160 P HA 0.430 nan 4.420 nan 0.000 0.279 160 P C -0.573 176.815 177.300 0.147 0.000 1.239 160 P CA -0.258 62.945 63.100 0.171 0.000 0.789 160 P CB 1.686 33.505 31.700 0.198 0.000 0.933 161 A N 3.654 126.538 122.820 0.107 0.000 2.388 161 A HA 0.421 4.742 4.320 0.001 0.000 0.257 161 A C 0.946 178.570 177.584 0.067 0.000 1.095 161 A CA -0.335 51.752 52.037 0.084 0.000 0.791 161 A CB 0.092 19.130 19.000 0.063 0.000 1.029 161 A HN 0.542 nan 8.150 nan 0.000 0.489 162 M N 2.137 121.774 119.600 0.063 0.000 2.306 162 M HA 0.020 4.501 4.480 0.001 0.000 0.292 162 M C 1.751 178.052 176.300 0.001 0.000 1.018 162 M CA 0.805 56.123 55.300 0.030 0.000 1.007 162 M CB -0.485 32.153 32.600 0.063 0.000 1.510 162 M HN 0.938 nan 8.290 nan 0.000 0.537 163 S N 1.062 116.778 115.700 0.026 0.000 2.469 163 S HA -0.109 4.362 4.470 0.001 0.000 0.238 163 S C 0.872 175.490 174.600 0.029 0.000 0.998 163 S CA 1.403 59.620 58.200 0.027 0.000 0.957 163 S CB -0.468 62.755 63.200 0.037 0.000 0.764 163 S HN 0.549 nan 8.310 nan 0.000 0.514 164 D N -0.006 120.406 120.400 0.020 0.000 2.696 164 D HA 0.468 5.109 4.640 0.001 0.000 0.269 164 D C 1.157 177.454 176.300 -0.005 0.000 1.319 164 D CA 0.177 54.194 54.000 0.028 0.000 0.826 164 D CB 0.148 40.966 40.800 0.031 0.000 1.086 164 D HN 0.302 nan 8.370 nan 0.000 0.481 165 A N -0.046 122.732 122.820 -0.070 0.000 1.933 165 A HA -0.100 4.220 4.320 0.001 0.000 0.218 165 A C 0.295 177.674 177.584 -0.341 0.000 1.175 165 A CA 0.742 52.626 52.037 -0.254 0.000 0.628 165 A CB -0.653 18.081 19.000 -0.442 0.000 0.814 165 A HN 0.324 nan 8.150 nan 0.000 0.444 166 Y N 0.719 121.023 120.300 0.007 0.000 2.504 166 Y HA 0.366 4.917 4.550 0.001 0.000 0.339 166 Y C -0.064 175.875 175.900 0.065 0.000 0.974 166 Y CA -1.591 56.524 58.100 0.025 0.000 1.232 166 Y CB 0.027 38.474 38.460 -0.022 0.000 1.108 166 Y HN 0.229 nan 8.280 nan 0.000 0.509 167 D N 2.554 123.073 120.400 0.198 0.000 2.772 167 D HA -0.134 4.506 4.640 0.001 0.000 0.227 167 D C 1.476 177.895 176.300 0.198 0.000 1.114 167 D CA 0.685 54.792 54.000 0.179 0.000 0.832 167 D CB 0.754 41.668 40.800 0.191 0.000 1.154 167 D HN 0.601 nan 8.370 nan 0.000 0.514 168 R N 2.289 122.874 120.500 0.141 0.000 2.062 168 R HA -0.138 4.203 4.340 0.001 0.000 0.231 168 R C 1.577 177.953 176.300 0.127 0.000 1.136 168 R CA 1.663 57.838 56.100 0.126 0.000 0.948 168 R CB -0.262 30.092 30.300 0.090 0.000 0.845 168 R HN 0.531 nan 8.270 nan 0.000 0.430 169 T N 1.570 116.187 114.554 0.106 0.000 2.607 169 T HA -0.230 4.121 4.350 0.001 0.000 0.267 169 T C 1.904 176.663 174.700 0.099 0.000 1.049 169 T CA 1.891 64.043 62.100 0.086 0.000 1.162 169 T CB -0.247 68.659 68.868 0.063 0.000 0.863 169 T HN 0.247 nan 8.240 nan 0.000 0.424 170 M N 0.456 120.129 119.600 0.121 0.000 2.144 170 M HA -0.165 4.316 4.480 0.001 0.000 0.260 170 M C 2.526 178.946 176.300 0.201 0.000 1.067 170 M CA 1.642 57.001 55.300 0.099 0.000 1.095 170 M CB -0.270 32.397 32.600 0.111 0.000 1.365 170 M HN 0.195 nan 8.290 nan 0.000 0.406 171 R N -0.506 120.185 120.500 0.318 0.000 2.062 171 R HA -0.124 4.216 4.340 0.001 0.000 0.229 171 R C 2.031 178.453 176.300 0.202 0.000 1.128 171 R CA 1.295 57.602 56.100 0.344 0.000 0.960 171 R CB -0.394 30.056 30.300 0.252 0.000 0.855 171 R HN 0.525 nan 8.270 nan 0.000 0.432 172 Q N -0.058 119.826 119.800 0.139 0.000 2.224 172 Q HA -0.127 4.214 4.340 0.001 0.000 0.203 172 Q C 2.026 178.080 176.000 0.089 0.000 0.970 172 Q CA 1.167 57.029 55.803 0.098 0.000 0.865 172 Q CB 0.007 28.791 28.738 0.076 0.000 0.922 172 Q HN 0.114 nan 8.270 nan 0.000 0.445 173 R N 0.239 120.788 120.500 0.083 0.000 2.075 173 R HA 0.017 4.358 4.340 0.001 0.000 0.226 173 R C 2.086 178.422 176.300 0.060 0.000 1.114 173 R CA 1.188 57.316 56.100 0.047 0.000 0.972 173 R CB -0.348 29.954 30.300 0.004 0.000 0.869 173 R HN 0.249 nan 8.270 nan 0.000 0.437 174 A N 0.704 123.579 122.820 0.092 0.000 1.877 174 A HA -0.141 4.180 4.320 0.001 0.000 0.216 174 A C 1.855 179.592 177.584 0.256 0.000 1.186 174 A CA 1.127 53.265 52.037 0.167 0.000 0.620 174 A CB -0.613 18.580 19.000 0.322 0.000 0.822 174 A HN 0.191 nan 8.150 nan 0.000 0.443 175 L N 0.220 121.560 121.223 0.195 0.000 2.042 175 L HA -0.122 4.219 4.340 0.001 0.000 0.210 175 L C 2.458 179.429 176.870 0.168 0.000 1.076 175 L CA 2.270 57.198 54.840 0.146 0.000 0.749 175 L CB -1.565 40.544 42.059 0.084 0.000 0.893 175 L HN 0.354 nan 8.230 nan 0.000 0.432 176 S N -1.316 114.463 115.700 0.132 0.000 2.607 176 S HA -0.025 4.446 4.470 0.001 0.000 0.224 176 S C 1.410 176.079 174.600 0.116 0.000 0.969 176 S CA 0.671 58.936 58.200 0.108 0.000 0.927 176 S CB -0.011 63.233 63.200 0.073 0.000 0.772 176 S HN 0.476 nan 8.310 nan 0.000 0.533 177 T N -0.167 114.479 114.554 0.153 0.000 3.043 177 T HA 0.092 4.443 4.350 0.001 0.000 0.272 177 T C 0.873 175.681 174.700 0.180 0.000 0.990 177 T CA -0.560 61.612 62.100 0.119 0.000 0.897 177 T CB -0.023 68.881 68.868 0.061 0.000 1.111 177 T HN 0.555 nan 8.240 nan 0.000 0.529 178 W N 3.920 125.255 121.300 0.059 0.000 2.392 178 W HA -0.142 4.518 4.660 0.001 0.000 0.279 178 W C 1.706 178.249 176.519 0.040 0.000 1.225 178 W CA 1.000 58.388 57.345 0.071 0.000 1.233 178 W CB 0.109 29.605 29.460 0.060 0.000 1.122 178 W HN 0.223 nan 8.180 nan 0.000 0.561 179 K N 0.562 120.993 120.400 0.052 0.000 2.152 179 K HA -0.239 4.082 4.320 0.001 0.000 0.206 179 K C 1.620 178.137 176.600 -0.138 0.000 1.048 179 K CA 1.381 57.637 56.287 -0.051 0.000 0.933 179 K CB -1.100 31.413 32.500 0.023 0.000 0.721 179 K HN 0.353 nan 8.250 nan 0.000 0.447 180 Q N 0.394 120.124 119.800 -0.116 0.000 2.096 180 Q HA -0.139 4.202 4.340 0.001 0.000 0.208 180 Q C 2.251 178.129 176.000 -0.203 0.000 0.993 180 Q CA 1.813 57.541 55.803 -0.126 0.000 0.862 180 Q CB -0.324 28.360 28.738 -0.090 0.000 0.915 180 Q HN 0.344 nan 8.270 nan 0.000 0.416 181 M N -0.945 118.440 119.600 -0.357 0.000 2.192 181 M HA -0.130 4.351 4.480 0.001 0.000 0.259 181 M C 1.352 177.451 176.300 -0.335 0.000 1.071 181 M CA 1.687 56.710 55.300 -0.461 0.000 1.082 181 M CB -1.452 30.551 32.600 -0.995 0.000 1.373 181 M HN 0.492 nan 8.290 nan 0.000 0.408 182 G N 2.173 110.798 108.800 -0.292 0.000 2.333 182 G HA2 -0.195 3.765 3.960 0.001 0.000 0.296 182 G HA3 -0.195 3.765 3.960 0.001 0.000 0.296 182 G C -0.320 174.483 174.900 -0.162 0.000 1.059 182 G CA 0.113 45.107 45.100 -0.176 0.000 1.050 182 G HN 0.480 nan 8.290 nan 0.000 0.508 183 E N -0.536 119.542 120.200 -0.203 0.000 2.195 183 E HA 0.277 4.627 4.350 0.001 0.000 0.271 183 E C 1.308 177.915 176.600 0.012 0.000 0.923 183 E CA -0.771 55.567 56.400 -0.103 0.000 0.790 183 E CB 0.983 30.606 29.700 -0.129 0.000 1.155 183 E HN 0.504 nan 8.360 nan 0.000 0.402 184 Q N 0.650 120.470 119.800 0.033 0.000 2.152 184 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 184 Q C 0.600 176.660 176.000 0.100 0.000 0.985 184 Q CA 1.318 57.153 55.803 0.054 0.000 0.863 184 Q CB -0.027 28.734 28.738 0.037 0.000 0.904 184 Q HN 0.119 nan 8.270 nan 0.000 0.422 185 R N 1.056 121.647 120.500 0.151 0.000 2.532 185 R HA 0.121 4.462 4.340 0.001 0.000 0.295 185 R C -0.530 175.932 176.300 0.270 0.000 0.968 185 R CA -0.337 55.857 56.100 0.157 0.000 0.916 185 R CB 0.990 31.355 30.300 0.108 0.000 1.124 185 R HN -0.072 nan 8.270 nan 0.000 0.463 186 E N 1.879 122.138 120.200 0.099 0.000 2.418 186 E HA -0.037 4.314 4.350 0.001 0.000 0.261 186 E C -0.511 175.793 176.600 -0.493 0.000 1.070 186 E CA -0.245 56.110 56.400 -0.075 0.000 0.931 186 E CB 0.487 30.131 29.700 -0.094 0.000 0.954 186 E HN 0.327 nan 8.360 nan 0.000 0.439 187 L N 3.986 124.470 121.223 -1.233 0.000 2.418 187 L HA 0.013 4.354 4.340 0.001 0.000 0.274 187 L C -0.046 176.408 176.870 -0.694 0.000 1.135 187 L CA 0.185 54.153 54.840 -1.453 0.000 0.870 187 L CB 0.362 41.316 42.059 -1.843 0.000 1.154 187 L HN 0.204 nan 8.230 nan 0.000 0.462 188 Q N 4.405 123.846 119.800 -0.598 0.000 2.306 188 Q HA 0.349 4.689 4.340 0.001 0.000 0.241 188 Q C -0.608 175.210 176.000 -0.303 0.000 0.948 188 Q CA -0.052 55.495 55.803 -0.428 0.000 0.886 188 Q CB 1.435 29.714 28.738 -0.766 0.000 1.227 188 Q HN 0.724 nan 8.270 nan 0.000 0.457 189 E N -0.625 119.503 120.200 -0.120 0.000 2.314 189 E HA 0.678 5.029 4.350 0.001 0.000 0.272 189 E C -0.940 175.693 176.600 0.055 0.000 0.884 189 E CA -0.552 55.812 56.400 -0.060 0.000 0.753 189 E CB 1.677 31.347 29.700 -0.049 0.000 1.213 189 E HN 0.725 nan 8.360 nan 0.000 0.432 190 G N 1.113 109.930 108.800 0.030 0.000 2.336 190 G HA2 0.163 4.123 3.960 0.001 0.000 0.286 190 G HA3 0.163 4.123 3.960 0.001 0.000 0.286 190 G C -1.323 173.591 174.900 0.022 0.000 1.269 190 G CA -0.633 44.511 45.100 0.073 0.000 0.873 190 G HN 0.384 nan 8.290 nan 0.000 0.494 191 T N 0.718 115.303 114.554 0.053 0.000 2.758 191 T HA 0.499 4.850 4.350 0.001 0.000 0.285 191 T C -1.083 173.686 174.700 0.115 0.000 0.981 191 T CA -0.005 62.126 62.100 0.051 0.000 0.965 191 T CB 1.097 69.987 68.868 0.037 0.000 0.927 191 T HN 0.528 nan 8.240 nan 0.000 0.448 192 Y N 4.064 124.362 120.300 -0.004 0.000 2.327 192 Y HA 0.558 5.109 4.550 0.001 0.000 0.336 192 Y C -0.259 175.672 175.900 0.051 0.000 1.035 192 Y CA -0.660 57.457 58.100 0.029 0.000 1.165 192 Y CB 0.760 39.229 38.460 0.014 0.000 1.181 192 Y HN 0.426 nan 8.280 nan 0.000 0.494 193 V N 9.118 128.838 119.914 -0.323 0.000 2.427 193 V HA 0.339 4.459 4.120 0.001 0.000 0.286 193 V C -0.430 175.363 176.094 -0.503 0.000 1.034 193 V CA -0.794 61.343 62.300 -0.272 0.000 0.893 193 V CB 1.159 32.882 31.823 -0.167 0.000 0.982 193 V HN 0.960 nan 8.190 nan 0.000 0.452 194 M N 7.039 126.495 119.600 -0.239 0.000 2.188 194 M HA 0.582 5.063 4.480 0.001 0.000 0.357 194 M C -1.596 174.638 176.300 -0.109 0.000 1.204 194 M CA -0.182 55.032 55.300 -0.142 0.000 1.095 194 M CB 1.458 34.077 32.600 0.031 0.000 1.604 194 M HN 0.543 nan 8.290 nan 0.000 0.464 195 V N 4.347 124.218 119.914 -0.072 0.000 2.709 195 V HA 0.489 4.610 4.120 0.001 0.000 0.308 195 V C 0.524 176.620 176.094 0.004 0.000 1.062 195 V CA -0.209 62.065 62.300 -0.044 0.000 0.901 195 V CB 1.947 33.736 31.823 -0.056 0.000 1.003 195 V HN 1.044 nan 8.190 nan 0.000 0.425 196 A N 3.674 126.500 122.820 0.011 0.000 2.119 196 A HA 0.431 4.752 4.320 0.001 0.000 0.217 196 A C 1.521 179.152 177.584 0.078 0.000 1.153 196 A CA 1.311 53.379 52.037 0.053 0.000 0.692 196 A CB -0.853 18.168 19.000 0.034 0.000 0.799 196 A HN 2.056 nan 8.150 nan 0.000 0.458 197 G N -0.049 108.739 108.800 -0.021 0.000 2.578 197 G HA2 -0.291 3.670 3.960 0.001 0.000 0.275 197 G HA3 -0.291 3.670 3.960 0.001 0.000 0.275 197 G C -0.736 174.088 174.900 -0.127 0.000 1.271 197 G CA 0.290 45.303 45.100 -0.145 0.000 0.941 197 G HN 0.413 nan 8.290 nan 0.000 0.564 198 P HA 0.146 nan 4.420 nan 0.000 0.236 198 P C 0.970 177.919 177.300 -0.584 0.000 1.177 198 P CA 1.282 64.006 63.100 -0.627 0.000 0.773 198 P CB -0.140 31.200 31.700 -0.600 0.000 0.878 199 S N -0.267 115.218 115.700 -0.360 0.000 2.584 199 S HA 0.349 4.820 4.470 0.001 0.000 0.273 199 S C 0.018 174.454 174.600 -0.272 0.000 1.311 199 S CA -0.687 57.336 58.200 -0.296 0.000 1.034 199 S CB 0.128 63.248 63.200 -0.133 0.000 0.939 199 S HN -0.160 nan 8.310 nan 0.000 0.513 200 F N 1.334 121.234 119.950 -0.084 0.000 2.490 200 F HA 0.286 4.814 4.527 0.001 0.000 0.336 200 F C 1.182 176.954 175.800 -0.047 0.000 1.178 200 F CA -0.368 57.595 58.000 -0.061 0.000 1.301 200 F CB 0.153 39.126 39.000 -0.044 0.000 1.175 200 F HN 0.551 nan 8.300 nan 0.000 0.593 201 E N -0.159 120.156 120.200 0.192 0.000 2.415 201 E HA 0.168 4.518 4.350 0.001 0.000 0.262 201 E C 0.131 176.768 176.600 0.063 0.000 1.038 201 E CA -0.198 56.252 56.400 0.083 0.000 0.921 201 E CB 0.022 29.753 29.700 0.052 0.000 0.950 201 E HN 0.546 nan 8.360 nan 0.000 0.438 202 T N -1.404 113.174 114.554 0.040 0.000 2.868 202 T HA 0.108 4.459 4.350 0.001 0.000 0.292 202 T C 1.340 176.039 174.700 -0.003 0.000 1.028 202 T CA -0.791 61.330 62.100 0.035 0.000 1.059 202 T CB 0.851 69.753 68.868 0.056 0.000 0.991 202 T HN 0.153 nan 8.240 nan 0.000 0.531 203 V N 2.384 122.271 119.914 -0.045 0.000 2.250 203 V HA -0.264 3.856 4.120 0.001 0.000 0.253 203 V C 3.124 179.155 176.094 -0.105 0.000 1.065 203 V CA 2.635 64.829 62.300 -0.176 0.000 1.039 203 V CB -1.701 29.797 31.823 -0.541 0.000 0.647 203 V HN 1.109 nan 8.190 nan 0.000 0.446 204 A N -0.718 122.108 122.820 0.010 0.000 1.972 204 A HA -0.243 4.078 4.320 0.001 0.000 0.219 204 A C 2.144 179.740 177.584 0.019 0.000 1.169 204 A CA 1.909 53.976 52.037 0.051 0.000 0.635 204 A CB -0.450 18.620 19.000 0.117 0.000 0.810 204 A HN 0.698 nan 8.150 nan 0.000 0.446 205 E N -1.031 119.176 120.200 0.013 0.000 2.152 205 E HA -0.120 4.231 4.350 0.001 0.000 0.192 205 E C 1.945 178.539 176.600 -0.011 0.000 0.983 205 E CA 1.002 57.406 56.400 0.006 0.000 0.818 205 E CB -0.316 29.391 29.700 0.012 0.000 0.758 205 E HN 0.670 nan 8.360 nan 0.000 0.467 206 C N 0.698 119.983 119.300 -0.026 0.000 2.440 206 C HA -0.039 4.422 4.460 0.001 0.000 0.278 206 C C 2.556 177.518 174.990 -0.046 0.000 1.295 206 C CA 0.472 59.465 59.018 -0.041 0.000 1.738 206 C CB -0.774 26.931 27.740 -0.059 0.000 1.987 206 C HN 0.366 nan 8.230 nan 0.000 0.492 207 R N 0.786 121.259 120.500 -0.046 0.000 2.075 207 R HA -0.117 4.223 4.340 0.001 0.000 0.232 207 R C 2.277 178.564 176.300 -0.020 0.000 1.126 207 R CA 1.729 57.806 56.100 -0.038 0.000 0.963 207 R CB -0.528 29.753 30.300 -0.031 0.000 0.858 207 R HN 0.608 nan 8.270 nan 0.000 0.435 208 V N -0.317 119.593 119.914 -0.008 0.000 2.343 208 V HA -0.171 3.950 4.120 0.001 0.000 0.247 208 V C 1.853 177.945 176.094 -0.005 0.000 1.051 208 V CA 1.577 63.879 62.300 0.002 0.000 1.036 208 V CB -0.427 31.404 31.823 0.014 0.000 0.654 208 V HN 0.096 nan 8.190 nan 0.000 0.451 209 L N 0.351 121.565 121.223 -0.016 0.000 2.046 209 L HA -0.116 4.224 4.340 0.001 0.000 0.208 209 L C 2.825 179.674 176.870 -0.035 0.000 1.077 209 L CA 2.392 57.216 54.840 -0.026 0.000 0.747 209 L CB -1.440 40.595 42.059 -0.040 0.000 0.896 209 L HN 0.541 nan 8.230 nan 0.000 0.432 210 Q N 0.189 119.963 119.800 -0.044 0.000 2.061 210 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 210 Q C 2.088 178.065 176.000 -0.039 0.000 0.984 210 Q CA 2.167 57.937 55.803 -0.055 0.000 0.846 210 Q CB 0.007 28.706 28.738 -0.065 0.000 0.902 210 Q HN 0.639 nan 8.270 nan 0.000 0.421 211 K N -0.488 119.897 120.400 -0.024 0.000 2.288 211 K HA -0.096 4.225 4.320 0.001 0.000 0.201 211 K C 1.713 178.313 176.600 0.000 0.000 1.048 211 K CA 0.620 56.900 56.287 -0.013 0.000 0.956 211 K CB -0.114 32.382 32.500 -0.007 0.000 0.746 211 K HN 0.102 nan 8.250 nan 0.000 0.461 212 L N 1.332 122.559 121.223 0.007 0.000 2.551 212 L HA -0.015 4.326 4.340 0.001 0.000 0.230 212 L C 1.388 178.269 176.870 0.018 0.000 1.163 212 L CA 1.972 56.826 54.840 0.024 0.000 0.826 212 L CB -0.715 41.361 42.059 0.030 0.000 0.943 212 L HN 0.697 nan 8.230 nan 0.000 0.452 213 G N -2.048 106.750 108.800 -0.004 0.000 2.141 213 G HA2 -0.208 3.753 3.960 0.001 0.000 0.242 213 G HA3 -0.208 3.753 3.960 0.001 0.000 0.242 213 G C 0.470 175.359 174.900 -0.017 0.000 0.982 213 G CA 0.091 45.185 45.100 -0.010 0.000 0.662 213 G HN 0.705 nan 8.290 nan 0.000 0.527 214 A N -0.127 122.678 122.820 -0.026 0.000 2.363 214 A HA 0.626 4.947 4.320 0.001 0.000 0.270 214 A C 1.008 178.557 177.584 -0.058 0.000 1.121 214 A CA 0.479 52.497 52.037 -0.032 0.000 0.800 214 A CB 0.470 19.441 19.000 -0.048 0.000 1.052 214 A HN 0.168 nan 8.150 nan 0.000 0.493 215 D N 0.523 120.904 120.400 -0.032 0.000 2.338 215 D HA 0.325 4.965 4.640 0.001 0.000 0.208 215 D C 0.529 176.847 176.300 0.030 0.000 0.997 215 D CA 1.501 55.460 54.000 -0.068 0.000 0.880 215 D CB 0.549 41.364 40.800 0.023 0.000 0.980 215 D HN 0.697 nan 8.370 nan 0.000 0.509 216 A N 0.299 123.158 122.820 0.066 0.000 2.594 216 A HA 0.539 4.860 4.320 0.001 0.000 0.295 216 A C -1.550 175.969 177.584 -0.109 0.000 1.071 216 A CA -0.563 51.520 52.037 0.077 0.000 0.685 216 A CB 2.215 21.354 19.000 0.231 0.000 1.285 216 A HN -0.073 nan 8.150 nan 0.000 0.405 217 V N 1.014 120.862 119.914 -0.109 0.000 2.604 217 V HA 0.925 5.046 4.120 0.001 0.000 0.305 217 V C 0.246 176.253 176.094 -0.144 0.000 1.043 217 V CA 0.797 62.957 62.300 -0.233 0.000 0.888 217 V CB 1.596 33.357 31.823 -0.104 0.000 0.995 217 V HN 1.937 nan 8.190 nan 0.000 0.429 218 G N 4.643 113.270 108.800 -0.289 0.000 2.782 218 G HA2 0.521 4.482 3.960 0.001 0.000 0.304 218 G HA3 0.521 4.482 3.960 0.001 0.000 0.304 218 G C -0.820 174.144 174.900 0.106 0.000 1.315 218 G CA -0.539 44.613 45.100 0.087 0.000 0.791 218 G HN 0.673 nan 8.290 nan 0.000 0.519 219 M N 1.156 120.918 119.600 0.270 0.000 2.747 219 M HA 0.333 4.814 4.480 0.001 0.000 0.402 219 M C 0.198 176.697 176.300 0.331 0.000 1.238 219 M CA -0.360 55.092 55.300 0.253 0.000 0.877 219 M CB 1.071 33.830 32.600 0.265 0.000 1.424 219 M HN 0.542 nan 8.290 nan 0.000 0.511 220 S N -2.474 113.442 115.700 0.360 0.000 2.998 220 S HA 0.725 5.196 4.470 0.001 0.000 0.321 220 S C 0.571 175.236 174.600 0.109 0.000 1.171 220 S CA 0.217 58.546 58.200 0.216 0.000 0.882 220 S CB 1.990 65.322 63.200 0.220 0.000 1.301 220 S HN 0.232 nan 8.310 nan 0.000 0.629 221 T N -0.125 114.416 114.554 -0.021 0.000 12.655 221 T HA -0.257 4.094 4.350 0.001 0.000 0.417 221 T C 1.297 175.960 174.700 -0.063 0.000 1.457 221 T CA 1.553 63.597 62.100 -0.094 0.000 2.398 221 T CB -2.035 66.646 68.868 -0.311 0.000 2.819 221 T HN 0.814 nan 8.240 nan 0.000 0.750 222 V N 2.845 122.733 119.914 -0.045 0.000 2.295 222 V HA -0.127 3.994 4.120 0.001 0.000 0.246 222 V C -0.348 175.676 176.094 -0.116 0.000 1.049 222 V CA 2.680 64.890 62.300 -0.149 0.000 1.024 222 V CB -1.440 30.201 31.823 -0.304 0.000 0.648 222 V HN 0.419 nan 8.190 nan 0.000 0.447 223 P HA -0.157 nan 4.420 nan 0.000 0.215 223 P C 1.589 178.857 177.300 -0.054 0.000 1.157 223 P CA 1.443 64.506 63.100 -0.062 0.000 0.868 223 P CB -0.001 31.666 31.700 -0.055 0.000 0.788 224 E N -0.691 119.476 120.200 -0.054 0.000 2.058 224 E HA -0.144 4.207 4.350 0.001 0.000 0.194 224 E C 2.011 178.592 176.600 -0.033 0.000 0.997 224 E CA 1.200 57.572 56.400 -0.048 0.000 0.801 224 E CB -0.842 28.831 29.700 -0.044 0.000 0.746 224 E HN -0.002 nan 8.360 nan 0.000 0.450 225 V N 1.249 121.148 119.914 -0.025 0.000 2.287 225 V HA -0.280 3.841 4.120 0.001 0.000 0.248 225 V C 2.236 178.319 176.094 -0.018 0.000 1.053 225 V CA 1.715 63.996 62.300 -0.033 0.000 1.027 225 V CB -0.422 31.390 31.823 -0.019 0.000 0.646 225 V HN 0.271 nan 8.190 nan 0.000 0.447 226 I N 0.586 121.162 120.570 0.011 0.000 2.163 226 I HA -0.232 3.939 4.170 0.001 0.000 0.243 226 I C 2.440 178.560 176.117 0.005 0.000 1.085 226 I CA 2.061 63.376 61.300 0.024 0.000 1.347 226 I CB -0.482 37.527 38.000 0.014 0.000 1.044 226 I HN 0.397 nan 8.210 nan 0.000 0.408 227 V N -0.993 118.901 119.914 -0.033 0.000 2.809 227 V HA -0.003 4.117 4.120 0.001 0.000 0.256 227 V C 2.328 178.409 176.094 -0.022 0.000 1.080 227 V CA 1.394 63.663 62.300 -0.052 0.000 1.102 227 V CB -0.613 31.135 31.823 -0.124 0.000 0.705 227 V HN 0.299 nan 8.190 nan 0.000 0.475 228 A N 0.724 123.534 122.820 -0.018 0.000 1.874 228 A HA 0.028 4.349 4.320 0.001 0.000 0.214 228 A C 2.347 179.931 177.584 -0.000 0.000 1.189 228 A CA 1.140 53.173 52.037 -0.005 0.000 0.615 228 A CB -0.472 18.532 19.000 0.008 0.000 0.830 228 A HN 0.448 nan 8.150 nan 0.000 0.443 229 R N -0.540 119.960 120.500 -0.000 0.000 2.075 229 R HA -0.115 4.225 4.340 0.001 0.000 0.232 229 R C 2.099 178.415 176.300 0.028 0.000 1.126 229 R CA 1.455 57.557 56.100 0.002 0.000 0.963 229 R CB -1.297 28.995 30.300 -0.012 0.000 0.858 229 R HN 0.836 nan 8.270 nan 0.000 0.435 230 H N 0.692 119.733 119.070 -0.049 0.000 2.321 230 H HA -0.166 4.391 4.556 0.002 0.000 0.295 230 H C 1.203 176.492 175.328 -0.066 0.000 1.102 230 H CA 2.173 58.190 56.048 -0.053 0.000 1.266 230 H CB 0.156 29.873 29.762 -0.075 0.000 1.363 230 H HN 0.355 nan 8.280 nan 0.000 0.492 231 C N -0.273 118.937 119.300 -0.150 0.000 2.525 231 C HA 0.588 5.049 4.460 0.001 0.000 0.313 231 C C 1.595 176.488 174.990 -0.161 0.000 1.311 231 C CA 0.193 59.043 59.018 -0.280 0.000 1.725 231 C CB -0.711 26.779 27.740 -0.417 0.000 1.926 231 C HN 0.785 nan 8.230 nan 0.000 0.595 232 G N 1.048 109.806 108.800 -0.069 0.000 2.143 232 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 232 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 232 G C -0.096 174.831 174.900 0.045 0.000 0.991 232 G CA 0.199 45.296 45.100 -0.004 0.000 0.689 232 G HN 0.686 nan 8.290 nan 0.000 0.522 233 L N 0.227 121.483 121.223 0.055 0.000 2.416 233 L HA 0.281 4.622 4.340 0.001 0.000 0.272 233 L C 1.432 178.332 176.870 0.051 0.000 1.161 233 L CA -0.502 54.385 54.840 0.079 0.000 0.845 233 L CB 0.668 42.784 42.059 0.095 0.000 1.119 233 L HN 0.345 nan 8.230 nan 0.000 0.464 234 R N 2.028 122.564 120.500 0.060 0.000 2.537 234 R HA 0.348 4.689 4.340 0.001 0.000 0.280 234 R C -1.158 175.187 176.300 0.074 0.000 1.058 234 R CA -0.278 55.858 56.100 0.061 0.000 1.057 234 R CB 0.787 31.128 30.300 0.068 0.000 0.973 234 R HN 0.414 nan 8.270 nan 0.000 0.438 235 V N 5.951 125.905 119.914 0.067 0.000 2.540 235 V HA 0.433 4.553 4.120 0.001 0.000 0.302 235 V C -1.079 175.149 176.094 0.223 0.000 1.035 235 V CA -0.611 61.735 62.300 0.077 0.000 0.873 235 V CB 1.516 33.280 31.823 -0.098 0.000 0.992 235 V HN 0.685 nan 8.190 nan 0.000 0.428 236 F N 3.459 123.490 119.950 0.135 0.000 2.536 236 F HA 0.835 5.363 4.527 0.001 0.000 0.322 236 F C 0.256 176.218 175.800 0.270 0.000 1.144 236 F CA -0.262 57.876 58.000 0.230 0.000 0.924 236 F CB 1.699 40.808 39.000 0.183 0.000 1.181 236 F HN 0.588 nan 8.300 nan 0.000 0.438 237 G N 4.925 113.617 108.800 -0.180 0.000 2.453 237 G HA2 0.671 4.632 3.960 0.001 0.000 0.323 237 G HA3 0.671 4.632 3.960 0.001 0.000 0.323 237 G C -1.978 172.758 174.900 -0.273 0.000 1.198 237 G CA -0.777 44.250 45.100 -0.122 0.000 0.959 237 G HN 0.807 nan 8.290 nan 0.000 0.482 238 F N -0.675 119.174 119.950 -0.168 0.000 2.654 238 F HA 0.815 5.343 4.527 0.001 0.000 0.308 238 F C -0.603 175.153 175.800 -0.073 0.000 1.108 238 F CA -1.232 56.686 58.000 -0.135 0.000 0.957 238 F CB 1.596 40.602 39.000 0.010 0.000 1.309 238 F HN 0.416 nan 8.300 nan 0.000 0.446 239 S N 2.345 118.116 115.700 0.119 0.000 2.503 239 S HA 0.639 5.109 4.470 0.001 0.000 0.301 239 S C -1.323 173.367 174.600 0.150 0.000 1.087 239 S CA -0.637 57.604 58.200 0.067 0.000 1.042 239 S CB 1.760 65.017 63.200 0.096 0.000 1.043 239 S HN 0.814 nan 8.310 nan 0.000 0.489 240 L N 4.278 125.576 121.223 0.125 0.000 2.261 240 L HA 0.444 4.784 4.340 0.001 0.000 0.289 240 L C -0.705 176.207 176.870 0.069 0.000 1.059 240 L CA -0.361 54.541 54.840 0.103 0.000 0.816 240 L CB 0.069 42.199 42.059 0.117 0.000 1.191 240 L HN 0.513 nan 8.230 nan 0.000 0.431 241 I N 5.602 126.187 120.570 0.026 0.000 2.574 241 I HA 0.011 4.182 4.170 0.001 0.000 0.291 241 I C 1.394 177.534 176.117 0.039 0.000 1.131 241 I CA 0.451 61.776 61.300 0.040 0.000 1.352 241 I CB -0.311 37.693 38.000 0.008 0.000 1.431 241 I HN 0.777 nan 8.210 nan 0.000 0.543 242 T N 2.234 116.819 114.554 0.051 0.000 3.037 242 T HA 0.098 4.449 4.350 0.001 0.000 0.251 242 T C 0.630 175.335 174.700 0.007 0.000 1.079 242 T CA -0.142 61.975 62.100 0.028 0.000 1.067 242 T CB 0.132 69.021 68.868 0.035 0.000 0.948 242 T HN 0.662 nan 8.240 nan 0.000 0.496 243 N N 0.005 118.712 118.700 0.012 0.000 2.859 243 N HA 0.207 4.948 4.740 0.001 0.000 0.250 243 N C -2.078 173.428 175.510 -0.007 0.000 1.341 243 N CA -0.829 52.209 53.050 -0.021 0.000 0.881 243 N CB 1.607 40.047 38.487 -0.077 0.000 1.516 243 N HN 0.015 nan 8.380 nan 0.000 0.503 244 K N 1.251 121.637 120.400 -0.024 0.000 2.264 244 K HA 0.270 4.591 4.320 0.001 0.000 0.277 244 K C 0.370 176.937 176.600 -0.055 0.000 1.067 244 K CA -0.770 55.505 56.287 -0.019 0.000 0.900 244 K CB 1.413 33.904 32.500 -0.015 0.000 1.124 244 K HN 0.501 nan 8.250 nan 0.000 0.469 245 V N 1.644 121.527 119.914 -0.052 0.000 2.901 245 V HA 0.085 4.206 4.120 0.001 0.000 0.307 245 V C 0.401 176.444 176.094 -0.085 0.000 1.084 245 V CA -0.494 61.761 62.300 -0.074 0.000 1.184 245 V CB 0.207 32.002 31.823 -0.047 0.000 0.941 245 V HN 0.456 nan 8.190 nan 0.000 0.493 246 I N 6.326 126.836 120.570 -0.100 0.000 2.421 246 I HA 0.187 4.358 4.170 0.001 0.000 0.291 246 I C 0.797 176.831 176.117 -0.137 0.000 1.089 246 I CA 0.125 61.359 61.300 -0.110 0.000 1.354 246 I CB 0.732 38.667 38.000 -0.107 0.000 1.413 246 I HN 0.749 nan 8.210 nan 0.000 0.513 247 M N 4.221 123.735 119.600 -0.144 0.000 2.333 247 M HA 0.135 4.615 4.480 0.001 0.000 0.257 247 M C -0.088 176.066 176.300 -0.244 0.000 1.078 247 M CA 0.135 55.333 55.300 -0.170 0.000 1.005 247 M CB -0.588 31.940 32.600 -0.120 0.000 1.444 247 M HN 0.626 nan 8.290 nan 0.000 0.496 248 D N -2.696 117.545 120.400 -0.265 0.000 2.570 248 D HA 0.238 4.879 4.640 0.001 0.000 0.244 248 D C -0.078 176.045 176.300 -0.296 0.000 1.178 248 D CA -0.656 53.163 54.000 -0.300 0.000 0.881 248 D CB 0.610 41.336 40.800 -0.124 0.000 1.453 248 D HN -0.037 nan 8.370 nan 0.000 0.447 249 Y N -0.502 119.791 120.300 -0.012 0.000 2.517 249 Y HA 0.056 4.607 4.550 0.001 0.000 0.281 249 Y C 1.851 177.745 175.900 -0.010 0.000 1.125 249 Y CA 0.294 58.388 58.100 -0.010 0.000 1.283 249 Y CB 0.359 38.813 38.460 -0.008 0.000 1.042 249 Y HN 0.462 nan 8.280 nan 0.000 0.547 250 E N -0.167 120.098 120.200 0.110 0.000 2.435 250 E HA -0.006 4.345 4.350 0.001 0.000 0.195 250 E C 0.663 177.281 176.600 0.030 0.000 1.029 250 E CA 0.236 56.673 56.400 0.063 0.000 0.865 250 E CB -0.124 29.603 29.700 0.045 0.000 0.833 250 E HN 0.096 nan 8.360 nan 0.000 0.510 251 S N 0.500 116.206 115.700 0.010 0.000 2.565 251 S HA 0.275 4.746 4.470 0.001 0.000 0.276 251 S C 0.741 175.340 174.600 -0.003 0.000 1.326 251 S CA -0.514 57.681 58.200 -0.009 0.000 1.045 251 S CB 0.544 63.723 63.200 -0.035 0.000 0.918 251 S HN 0.196 nan 8.310 nan 0.000 0.505 252 L N 3.094 124.313 121.223 -0.007 0.000 2.693 252 L HA 0.309 4.649 4.340 0.001 0.000 0.235 252 L C 0.849 177.709 176.870 -0.016 0.000 1.127 252 L CA -0.072 54.765 54.840 -0.005 0.000 0.914 252 L CB 0.040 42.099 42.059 -0.001 0.000 1.193 252 L HN 0.556 nan 8.230 nan 0.000 0.502 253 E N 2.874 123.057 120.200 -0.028 0.000 2.422 253 E HA 0.129 4.480 4.350 0.001 0.000 0.260 253 E C -0.208 176.359 176.600 -0.055 0.000 1.108 253 E CA 0.316 56.690 56.400 -0.043 0.000 0.943 253 E CB 0.727 30.396 29.700 -0.052 0.000 0.961 253 E HN 0.189 nan 8.360 nan 0.000 0.443 254 K N -1.358 118.998 120.400 -0.075 0.000 2.543 254 K HA 0.611 4.932 4.320 0.001 0.000 0.255 254 K C -1.062 175.430 176.600 -0.179 0.000 0.934 254 K CA -0.940 55.288 56.287 -0.098 0.000 0.810 254 K CB 1.593 34.062 32.500 -0.051 0.000 1.315 254 K HN 0.367 nan 8.250 nan 0.000 0.433 255 A N 3.205 125.838 122.820 -0.313 0.000 2.511 255 A HA 0.201 4.522 4.320 0.001 0.000 0.242 255 A C -0.266 176.947 177.584 -0.619 0.000 1.069 255 A CA -0.009 51.629 52.037 -0.666 0.000 0.763 255 A CB -0.251 18.022 19.000 -1.211 0.000 1.001 255 A HN 0.975 nan 8.150 nan 0.000 0.498 256 N N 0.973 119.395 118.700 -0.463 0.000 2.405 256 N HA 0.121 4.861 4.740 0.001 0.000 0.274 256 N C -0.060 175.524 175.510 0.123 0.000 1.170 256 N CA -0.571 52.465 53.050 -0.024 0.000 0.848 256 N CB 0.899 39.391 38.487 0.009 0.000 1.629 256 N HN 0.591 nan 8.380 nan 0.000 0.481 257 H N 0.652 119.861 119.070 0.233 0.000 2.423 257 H HA -0.086 4.471 4.556 0.001 0.000 0.297 257 H C 1.670 177.058 175.328 0.101 0.000 1.075 257 H CA 2.400 58.570 56.048 0.204 0.000 1.342 257 H CB 0.396 30.255 29.762 0.162 0.000 1.395 257 H HN 0.814 nan 8.280 nan 0.000 0.530 258 E N 0.767 120.999 120.200 0.054 0.000 2.051 258 E HA -0.198 4.153 4.350 0.001 0.000 0.192 258 E C 2.257 178.822 176.600 -0.058 0.000 0.991 258 E CA 1.774 58.162 56.400 -0.019 0.000 0.799 258 E CB -0.318 29.395 29.700 0.023 0.000 0.748 258 E HN 0.645 nan 8.360 nan 0.000 0.449 259 E N -0.244 119.930 120.200 -0.044 0.000 2.058 259 E HA -0.184 4.167 4.350 0.001 0.000 0.194 259 E C 2.064 178.625 176.600 -0.066 0.000 0.997 259 E CA 1.744 58.113 56.400 -0.053 0.000 0.801 259 E CB 0.009 29.671 29.700 -0.064 0.000 0.746 259 E HN 0.262 nan 8.360 nan 0.000 0.450 260 V N 1.422 121.287 119.914 -0.081 0.000 2.332 260 V HA -0.277 3.844 4.120 0.001 0.000 0.248 260 V C 2.464 178.478 176.094 -0.134 0.000 1.055 260 V CA 1.532 63.783 62.300 -0.082 0.000 1.038 260 V CB -0.458 31.348 31.823 -0.029 0.000 0.651 260 V HN 0.337 nan 8.190 nan 0.000 0.450 261 L N -0.158 120.932 121.223 -0.222 0.000 2.156 261 L HA -0.048 4.293 4.340 0.001 0.000 0.208 261 L C 2.665 179.486 176.870 -0.083 0.000 1.095 261 L CA 1.202 55.937 54.840 -0.175 0.000 0.770 261 L CB -0.696 41.243 42.059 -0.199 0.000 0.914 261 L HN 0.358 nan 8.230 nan 0.000 0.439 262 A N 0.139 122.920 122.820 -0.065 0.000 1.929 262 A HA -0.068 4.253 4.320 0.001 0.000 0.216 262 A C 2.532 180.101 177.584 -0.025 0.000 1.176 262 A CA 1.412 53.427 52.037 -0.036 0.000 0.628 262 A CB -0.488 18.495 19.000 -0.029 0.000 0.816 262 A HN 0.360 nan 8.150 nan 0.000 0.444 263 A N -0.338 122.467 122.820 -0.026 0.000 1.933 263 A HA 0.132 4.453 4.320 0.001 0.000 0.218 263 A C 2.358 179.942 177.584 0.001 0.000 1.175 263 A CA 1.826 53.857 52.037 -0.010 0.000 0.628 263 A CB -1.275 17.721 19.000 -0.007 0.000 0.814 263 A HN 0.682 nan 8.150 nan 0.000 0.444 264 G N -0.170 108.627 108.800 -0.005 0.000 2.422 264 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 264 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 264 G C 1.619 176.526 174.900 0.012 0.000 1.146 264 G CA 1.246 46.352 45.100 0.009 0.000 0.769 264 G HN 0.622 nan 8.290 nan 0.000 0.547 265 K N -0.232 120.167 120.400 -0.002 0.000 2.097 265 K HA -0.086 4.235 4.320 0.001 0.000 0.205 265 K C 2.463 179.068 176.600 0.008 0.000 1.050 265 K CA 1.464 57.752 56.287 0.002 0.000 0.938 265 K CB -0.136 32.361 32.500 -0.006 0.000 0.718 265 K HN 0.263 nan 8.250 nan 0.000 0.442 266 Q N 0.133 119.937 119.800 0.006 0.000 2.167 266 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 266 Q C 1.498 177.507 176.000 0.016 0.000 0.970 266 Q CA 1.721 57.529 55.803 0.008 0.000 0.855 266 Q CB -0.066 28.675 28.738 0.005 0.000 0.911 266 Q HN 0.440 nan 8.270 nan 0.000 0.438 267 A N -0.803 122.032 122.820 0.025 0.000 2.238 267 A HA 0.388 4.709 4.320 0.001 0.000 0.210 267 A C 2.021 179.636 177.584 0.051 0.000 1.179 267 A CA 0.780 52.840 52.037 0.038 0.000 0.827 267 A CB -0.491 18.538 19.000 0.048 0.000 0.856 267 A HN 0.393 nan 8.150 nan 0.000 0.488 268 A N 0.206 123.053 122.820 0.045 0.000 1.915 268 A HA -0.322 3.999 4.320 0.001 0.000 0.220 268 A C 2.056 179.672 177.584 0.053 0.000 1.198 268 A CA 2.292 54.360 52.037 0.052 0.000 0.647 268 A CB -0.555 18.465 19.000 0.034 0.000 0.825 268 A HN 0.519 nan 8.150 nan 0.000 0.456 269 Q N -0.624 119.197 119.800 0.034 0.000 2.084 269 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 269 Q C 2.154 178.172 176.000 0.029 0.000 0.978 269 Q CA 1.982 57.800 55.803 0.025 0.000 0.844 269 Q CB -0.270 28.473 28.738 0.009 0.000 0.898 269 Q HN 0.773 nan 8.270 nan 0.000 0.426 270 K N 0.356 120.774 120.400 0.029 0.000 2.002 270 K HA -0.131 4.190 4.320 0.001 0.000 0.209 270 K C 1.887 178.537 176.600 0.084 0.000 1.048 270 K CA 1.070 57.372 56.287 0.025 0.000 0.930 270 K CB -0.163 32.346 32.500 0.015 0.000 0.714 270 K HN 0.130 nan 8.250 nan 0.000 0.438 271 L N 0.930 122.227 121.223 0.123 0.000 2.012 271 L HA -0.212 4.129 4.340 0.001 0.000 0.210 271 L C 2.630 179.636 176.870 0.226 0.000 1.073 271 L CA 1.676 56.648 54.840 0.221 0.000 0.748 271 L CB -0.570 41.647 42.059 0.264 0.000 0.891 271 L HN 0.368 nan 8.230 nan 0.000 0.431 272 E N -0.036 120.250 120.200 0.143 0.000 2.065 272 E HA -0.352 3.999 4.350 0.001 0.000 0.201 272 E C 2.269 178.915 176.600 0.076 0.000 1.016 272 E CA 1.962 58.422 56.400 0.100 0.000 0.818 272 E CB -0.087 29.650 29.700 0.062 0.000 0.749 272 E HN 0.457 nan 8.360 nan 0.000 0.453 273 Q N -0.689 119.149 119.800 0.062 0.000 2.119 273 Q HA -0.189 4.152 4.340 0.001 0.000 0.201 273 Q C 2.057 178.081 176.000 0.040 0.000 0.972 273 Q CA 1.461 57.279 55.803 0.024 0.000 0.847 273 Q CB -0.185 28.545 28.738 -0.012 0.000 0.903 273 Q HN 0.340 nan 8.270 nan 0.000 0.433 274 F N 0.087 119.999 119.950 -0.063 0.000 2.113 274 F HA -0.148 4.380 4.527 0.001 0.000 0.297 274 F C 1.884 177.656 175.800 -0.047 0.000 1.103 274 F CA 1.085 59.044 58.000 -0.068 0.000 1.248 274 F CB -0.352 38.602 39.000 -0.077 0.000 0.999 274 F HN -0.127 nan 8.300 nan 0.000 0.475 275 V N -0.338 119.541 119.914 -0.057 0.000 2.594 275 V HA -0.253 3.868 4.120 0.001 0.000 0.253 275 V C 2.649 178.666 176.094 -0.128 0.000 1.069 275 V CA 1.882 64.133 62.300 -0.082 0.000 1.082 275 V CB -0.727 31.196 31.823 0.166 0.000 0.680 275 V HN 0.566 nan 8.190 nan 0.000 0.469 276 S N -0.262 115.385 115.700 -0.089 0.000 2.357 276 S HA -0.107 4.363 4.470 0.001 0.000 0.221 276 S C 1.985 176.509 174.600 -0.126 0.000 1.031 276 S CA 1.283 59.437 58.200 -0.078 0.000 0.982 276 S CB -0.308 62.870 63.200 -0.038 0.000 0.853 276 S HN 0.496 nan 8.310 nan 0.000 0.458 277 I N 1.590 122.062 120.570 -0.164 0.000 2.194 277 I HA -0.181 3.990 4.170 0.001 0.000 0.246 277 I C 2.531 178.497 176.117 -0.251 0.000 1.093 277 I CA 1.163 62.354 61.300 -0.183 0.000 1.355 277 I CB -0.303 37.589 38.000 -0.180 0.000 1.046 277 I HN 0.381 nan 8.210 nan 0.000 0.413 278 L N -0.036 120.951 121.223 -0.393 0.000 2.017 278 L HA -0.241 4.100 4.340 0.001 0.000 0.208 278 L C 2.653 179.347 176.870 -0.294 0.000 1.073 278 L CA 1.810 56.369 54.840 -0.469 0.000 0.745 278 L CB -0.442 41.239 42.059 -0.631 0.000 0.894 278 L HN 0.280 nan 8.230 nan 0.000 0.432 279 M N -0.115 119.369 119.600 -0.194 0.000 2.116 279 M HA -0.233 4.248 4.480 0.001 0.000 0.255 279 M C 2.338 178.581 176.300 -0.096 0.000 1.075 279 M CA 2.053 57.285 55.300 -0.113 0.000 1.087 279 M CB -1.702 30.861 32.600 -0.063 0.000 1.340 279 M HN 0.333 nan 8.290 nan 0.000 0.402 280 A N -1.440 121.319 122.820 -0.101 0.000 2.172 280 A HA -0.013 4.308 4.320 0.001 0.000 0.216 280 A C 2.270 179.807 177.584 -0.078 0.000 1.154 280 A CA 1.558 53.551 52.037 -0.074 0.000 0.701 280 A CB -0.478 18.481 19.000 -0.067 0.000 0.789 280 A HN 0.499 nan 8.150 nan 0.000 0.465 281 S N -0.754 114.876 115.700 -0.117 0.000 2.540 281 S HA 0.307 4.778 4.470 0.001 0.000 0.218 281 S C 0.386 174.928 174.600 -0.097 0.000 0.977 281 S CA -0.357 57.776 58.200 -0.111 0.000 0.918 281 S CB -0.126 62.978 63.200 -0.160 0.000 0.806 281 S HN 0.476 nan 8.310 nan 0.000 0.496 282 I N 3.392 123.907 120.570 -0.092 0.000 2.441 282 I HA 0.230 4.401 4.170 0.001 0.000 0.287 282 I C -2.456 173.646 176.117 -0.025 0.000 1.049 282 I CA -2.278 58.987 61.300 -0.058 0.000 1.381 282 I CB 0.648 38.616 38.000 -0.054 0.000 1.409 282 I HN -0.091 nan 8.210 nan 0.000 0.523 283 P HA 0.115 nan 4.420 nan 0.000 0.271 283 P C -0.547 176.759 177.300 0.009 0.000 1.216 283 P CA -0.411 62.691 63.100 0.003 0.000 0.776 283 P CB 0.404 32.111 31.700 0.012 0.000 0.881 284 L N 4.535 125.764 121.223 0.011 0.000 2.467 284 L HA 0.213 4.554 4.340 0.001 0.000 0.270 284 L C -1.242 175.639 176.870 0.019 0.000 1.205 284 L CA -1.197 53.653 54.840 0.016 0.000 0.828 284 L CB -1.355 40.713 42.059 0.016 0.000 1.101 284 L HN 0.377 nan 8.230 nan 0.000 0.479 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.113 63.100 0.022 0.000 0.800 285 P CB 0.000 31.714 31.700 0.024 0.000 0.726