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 1u20_1_A DATA FIRST_RESID 14 DATA SEQUENCE DKPRPRNISR EESLQLEGYK HACHALLHAP SQAKLFDRVP IRRVLLMMMR DATA SEQUENCE FDGRLGFPGG FVDTRDISLE EGLKRELEEE LGPALATVEV TEDDYRSSQV DATA SEQUENCE REHPQKCVTH FYIKELKLEE IERIEAEAVN AKDHGLEVMG LIRVPLYTLR DATA SEQUENCE DRVGGLPAFL CNNFIGNSKS QLLYALRSLK LLREDQIQEV LKASHR 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.307 176.300 0.011 0.000 2.045 14 D CA 0.000 54.005 54.000 0.009 0.000 0.868 14 D CB 0.000 40.805 40.800 0.008 0.000 0.688 15 K N 2.934 123.341 120.400 0.011 0.000 2.237 15 K HA 0.523 4.843 4.320 0.001 0.000 0.270 15 K C -2.045 174.566 176.600 0.018 0.000 1.015 15 K CA -0.857 55.440 56.287 0.015 0.000 0.949 15 K CB -0.803 31.704 32.500 0.013 0.000 0.976 15 K HN -0.040 nan 8.250 nan 0.000 0.472 16 P HA 0.609 nan 4.420 nan 0.000 0.276 16 P C -0.253 177.061 177.300 0.024 0.000 1.252 16 P CA -0.409 62.706 63.100 0.026 0.000 0.802 16 P CB 0.897 32.620 31.700 0.039 0.000 1.035 17 R N -0.346 120.165 120.500 0.018 0.000 2.930 17 R HA 0.812 5.152 4.340 0.001 0.000 0.257 17 R C -2.295 174.012 176.300 0.011 0.000 1.107 17 R CA -1.133 54.975 56.100 0.013 0.000 0.999 17 R CB -0.909 29.394 30.300 0.006 0.000 1.209 17 R HN 0.644 nan 8.270 nan 0.000 0.486 18 P HA 0.302 nan 4.420 nan 0.000 0.260 18 P C -0.559 176.733 177.300 -0.014 0.000 1.185 18 P CA 1.049 64.147 63.100 -0.004 0.000 0.763 18 P CB -0.325 31.368 31.700 -0.012 0.000 0.776 19 R N 2.065 122.554 120.500 -0.019 0.000 2.707 19 R HA 0.489 4.829 4.340 0.001 0.000 0.272 19 R C -0.512 175.769 176.300 -0.033 0.000 1.011 19 R CA -0.942 55.144 56.100 -0.023 0.000 0.893 19 R CB 1.138 31.429 30.300 -0.015 0.000 1.233 19 R HN 0.379 nan 8.270 nan 0.000 0.464 20 N N 1.278 119.960 118.700 -0.030 0.000 2.454 20 N HA 0.268 5.008 4.740 0.001 0.000 0.254 20 N C -0.918 174.580 175.510 -0.019 0.000 1.228 20 N CA 0.775 53.807 53.050 -0.030 0.000 0.900 20 N CB 1.034 39.506 38.487 -0.024 0.000 1.089 20 N HN 0.530 nan 8.380 nan 0.000 0.449 21 I N -0.027 120.540 120.570 -0.006 0.000 2.752 21 I HA 0.322 4.493 4.170 0.001 0.000 0.295 21 I C 0.490 176.639 176.117 0.053 0.000 1.219 21 I CA -1.088 60.215 61.300 0.005 0.000 1.030 21 I CB 1.055 39.040 38.000 -0.025 0.000 1.259 21 I HN 0.698 nan 8.210 nan 0.000 0.423 22 S N 3.451 119.181 115.700 0.049 0.000 2.572 22 S HA 0.275 4.746 4.470 0.001 0.000 0.279 22 S C 1.307 175.960 174.600 0.088 0.000 1.341 22 S CA 0.643 58.885 58.200 0.070 0.000 1.043 22 S CB 0.718 63.940 63.200 0.036 0.000 0.887 22 S HN 1.232 nan 8.310 nan 0.000 0.516 23 R N 1.148 121.697 120.500 0.082 0.000 2.083 23 R HA -0.175 4.166 4.340 0.001 0.000 0.237 23 R C 1.916 178.202 176.300 -0.023 0.000 1.137 23 R CA 1.995 58.092 56.100 -0.006 0.000 0.951 23 R CB -0.516 29.577 30.300 -0.345 0.000 0.851 23 R HN 0.809 nan 8.270 nan 0.000 0.434 24 E N 0.572 120.747 120.200 -0.040 0.000 2.077 24 E HA -0.209 4.142 4.350 0.001 0.000 0.193 24 E C 1.729 178.330 176.600 0.001 0.000 0.989 24 E CA 1.745 58.125 56.400 -0.033 0.000 0.800 24 E CB -0.070 29.610 29.700 -0.032 0.000 0.746 24 E HN 0.468 nan 8.360 nan 0.000 0.452 25 E N -0.433 119.775 120.200 0.013 0.000 2.051 25 E HA -0.185 4.165 4.350 0.001 0.000 0.192 25 E C 1.975 178.592 176.600 0.030 0.000 0.991 25 E CA 1.509 57.917 56.400 0.013 0.000 0.799 25 E CB -0.158 29.544 29.700 0.003 0.000 0.748 25 E HN 0.312 nan 8.360 nan 0.000 0.449 26 S N 0.438 116.180 115.700 0.070 0.000 2.383 26 S HA -0.160 4.310 4.470 0.001 0.000 0.229 26 S C 2.049 176.799 174.600 0.249 0.000 1.030 26 S CA 1.044 59.327 58.200 0.138 0.000 1.002 26 S CB -0.517 62.844 63.200 0.269 0.000 0.829 26 S HN 0.314 nan 8.310 nan 0.000 0.467 27 L N 0.801 122.120 121.223 0.160 0.000 2.156 27 L HA 0.061 4.401 4.340 0.001 0.000 0.208 27 L C 2.767 179.671 176.870 0.056 0.000 1.095 27 L CA 1.146 56.025 54.840 0.066 0.000 0.770 27 L CB -0.907 41.128 42.059 -0.040 0.000 0.914 27 L HN 0.616 nan 8.230 nan 0.000 0.439 28 Q N 1.512 121.341 119.800 0.047 0.000 2.938 28 Q HA 0.452 4.792 4.340 0.001 0.000 0.343 28 Q C -0.297 175.734 176.000 0.052 0.000 1.185 28 Q CA 0.058 55.883 55.803 0.036 0.000 0.939 28 Q CB -0.836 27.913 28.738 0.018 0.000 1.480 28 Q HN 0.453 nan 8.270 nan 0.000 0.442 29 L N -6.067 115.209 121.223 0.088 0.000 2.838 29 L HA 1.034 5.374 4.340 0.001 0.000 0.266 29 L C -0.597 176.374 176.870 0.169 0.000 1.040 29 L CA -0.899 54.007 54.840 0.110 0.000 0.906 29 L CB 1.212 43.316 42.059 0.076 0.000 1.501 29 L HN 0.169 nan 8.230 nan 0.000 0.407 30 E N -1.193 119.117 120.200 0.183 0.000 2.359 30 E HA 0.717 5.067 4.350 0.001 0.000 0.266 30 E C 0.629 177.357 176.600 0.213 0.000 0.920 30 E CA -0.326 56.182 56.400 0.181 0.000 0.788 30 E CB 1.380 31.144 29.700 0.108 0.000 1.279 30 E HN 2.411 nan 8.360 nan 0.000 0.438 31 G N -1.051 107.828 108.800 0.131 0.000 2.217 31 G HA2 -0.194 3.766 3.960 0.001 0.000 0.246 31 G HA3 -0.194 3.766 3.960 0.001 0.000 0.246 31 G C -0.012 174.824 174.900 -0.107 0.000 0.990 31 G CA 0.352 45.452 45.100 0.001 0.000 0.627 31 G HN 0.808 nan 8.290 nan 0.000 0.522 32 Y N 1.462 121.784 120.300 0.036 0.000 2.360 32 Y HA 0.625 5.175 4.550 0.001 0.000 0.337 32 Y C 0.693 176.599 175.900 0.010 0.000 1.039 32 Y CA 0.087 58.184 58.100 -0.005 0.000 1.109 32 Y CB 1.413 39.839 38.460 -0.057 0.000 1.201 32 Y HN 0.412 nan 8.280 nan 0.000 0.458 33 K N 2.546 123.021 120.400 0.125 0.000 2.185 33 K HA 0.376 4.697 4.320 0.001 0.000 0.271 33 K C -0.934 175.758 176.600 0.153 0.000 1.013 33 K CA -0.533 55.849 56.287 0.159 0.000 0.943 33 K CB 0.221 32.774 32.500 0.089 0.000 0.998 33 K HN 0.827 nan 8.250 nan 0.000 0.468 34 H N -0.106 119.152 119.070 0.313 0.000 2.459 34 H HA 0.649 5.206 4.556 0.001 0.000 0.332 34 H C -0.696 174.859 175.328 0.377 0.000 1.094 34 H CA -0.379 55.866 56.048 0.328 0.000 1.224 34 H CB 1.938 31.897 29.762 0.329 0.000 1.449 34 H HN 0.859 nan 8.280 nan 0.000 0.484 35 A N 2.447 125.481 122.820 0.357 0.000 2.414 35 A HA 0.563 4.884 4.320 0.001 0.000 0.306 35 A C -0.853 176.891 177.584 0.267 0.000 1.054 35 A CA -0.485 51.674 52.037 0.202 0.000 0.724 35 A CB 1.093 20.099 19.000 0.010 0.000 1.267 35 A HN 0.730 nan 8.150 nan 0.000 0.418 36 C N 2.371 121.721 119.300 0.084 0.000 2.396 36 C HA 0.803 5.263 4.460 0.001 0.000 0.321 36 C C -0.418 174.462 174.990 -0.184 0.000 1.233 36 C CA -0.455 58.649 59.018 0.143 0.000 1.440 36 C CB 0.387 28.180 27.740 0.088 0.000 2.110 36 C HN 0.891 nan 8.230 nan 0.000 0.473 37 H N 0.700 119.909 119.070 0.233 0.000 2.821 37 H HA 0.769 5.325 4.556 0.001 0.000 0.373 37 H C -0.515 174.918 175.328 0.174 0.000 1.165 37 H CA -0.362 55.819 56.048 0.222 0.000 1.154 37 H CB 2.260 32.215 29.762 0.321 0.000 1.765 37 H HN 0.769 nan 8.280 nan 0.000 0.549 38 A N 1.939 124.889 122.820 0.217 0.000 2.449 38 A HA 0.429 4.750 4.320 0.001 0.000 0.302 38 A C -1.415 176.189 177.584 0.034 0.000 1.048 38 A CA -0.664 51.368 52.037 -0.008 0.000 0.708 38 A CB 1.760 20.745 19.000 -0.026 0.000 1.274 38 A HN 0.414 nan 8.150 nan 0.000 0.410 39 L N 2.901 123.998 121.223 -0.211 0.000 2.257 39 L HA 0.617 4.957 4.340 0.001 0.000 0.290 39 L C -1.103 175.848 176.870 0.136 0.000 1.044 39 L CA -0.027 54.844 54.840 0.052 0.000 0.810 39 L CB 0.104 42.160 42.059 -0.006 0.000 1.193 39 L HN 0.560 nan 8.230 nan 0.000 0.425 40 L N 6.343 127.684 121.223 0.196 0.000 2.295 40 L HA 0.615 4.955 4.340 0.001 0.000 0.285 40 L C -0.582 176.407 176.870 0.199 0.000 1.035 40 L CA -0.661 54.259 54.840 0.133 0.000 0.806 40 L CB 1.199 43.308 42.059 0.083 0.000 1.214 40 L HN 0.846 nan 8.230 nan 0.000 0.426 41 H N 1.481 120.580 119.070 0.048 0.000 3.017 41 H HA 0.924 5.481 4.556 0.001 0.000 0.346 41 H C -1.489 173.856 175.328 0.028 0.000 1.286 41 H CA -0.940 55.136 56.048 0.046 0.000 1.120 41 H CB 1.855 31.648 29.762 0.051 0.000 1.860 41 H HN 0.695 nan 8.280 nan 0.000 0.542 42 A N 1.327 124.201 122.820 0.089 0.000 2.589 42 A HA 0.568 4.889 4.320 0.001 0.000 0.296 42 A C -3.156 174.478 177.584 0.083 0.000 1.062 42 A CA -1.695 50.355 52.037 0.021 0.000 0.686 42 A CB 1.367 20.361 19.000 -0.010 0.000 1.282 42 A HN 0.638 nan 8.150 nan 0.000 0.404 43 P HA 0.371 nan 4.420 nan 0.000 0.274 43 P C -0.248 177.073 177.300 0.036 0.000 1.231 43 P CA 0.108 63.242 63.100 0.057 0.000 0.790 43 P CB 1.578 33.303 31.700 0.042 0.000 0.951 44 S N 0.808 116.527 115.700 0.032 0.000 2.546 44 S HA 0.249 4.719 4.470 0.001 0.000 0.274 44 S C 0.370 174.980 174.600 0.015 0.000 1.121 44 S CA -0.563 57.650 58.200 0.021 0.000 0.887 44 S CB 1.288 64.501 63.200 0.022 0.000 1.094 44 S HN 0.259 nan 8.310 nan 0.000 0.474 45 Q N 1.528 121.332 119.800 0.008 0.000 2.356 45 Q HA 0.353 4.693 4.340 0.001 0.000 0.205 45 Q C 0.928 176.926 176.000 -0.004 0.000 0.901 45 Q CA 0.296 56.102 55.803 0.004 0.000 0.938 45 Q CB 0.113 28.852 28.738 0.002 0.000 1.081 45 Q HN 0.769 nan 8.270 nan 0.000 0.517 46 A N 1.851 124.667 122.820 -0.006 0.000 2.492 46 A HA 0.190 4.510 4.320 0.001 0.000 0.236 46 A C -0.097 177.466 177.584 -0.034 0.000 1.078 46 A CA 0.371 52.396 52.037 -0.020 0.000 0.773 46 A CB 0.257 19.244 19.000 -0.022 0.000 1.023 46 A HN 0.105 nan 8.150 nan 0.000 0.504 47 K N 0.612 120.979 120.400 -0.055 0.000 2.507 47 K HA 0.431 4.752 4.320 0.001 0.000 0.251 47 K C -1.307 175.206 176.600 -0.146 0.000 0.943 47 K CA -0.689 55.547 56.287 -0.085 0.000 0.794 47 K CB 2.043 34.512 32.500 -0.051 0.000 1.188 47 K HN 0.517 nan 8.250 nan 0.000 0.428 48 L N 3.999 125.061 121.223 -0.269 0.000 2.416 48 L HA 0.235 4.575 4.340 0.001 0.000 0.272 48 L C -0.042 176.632 176.870 -0.327 0.000 1.161 48 L CA 0.782 55.332 54.840 -0.483 0.000 0.845 48 L CB -0.587 40.984 42.059 -0.814 0.000 1.119 48 L HN 0.798 nan 8.230 nan 0.000 0.464 49 F N 3.079 122.975 119.950 -0.091 0.000 3.093 49 F HA -0.355 4.172 4.527 -0.000 0.000 0.283 49 F C 0.990 176.755 175.800 -0.057 0.000 0.848 49 F CA 0.570 58.529 58.000 -0.068 0.000 1.059 49 F CB -1.483 37.471 39.000 -0.077 0.000 1.191 49 F HN 0.732 nan 8.300 nan 0.000 0.514 50 D N -0.913 119.527 120.400 0.067 0.000 3.077 50 D HA -0.255 4.385 4.640 0.001 0.000 0.217 50 D C 1.286 177.598 176.300 0.021 0.000 1.162 50 D CA 1.721 55.739 54.000 0.031 0.000 0.943 50 D CB -0.917 39.907 40.800 0.040 0.000 1.122 50 D HN 0.811 nan 8.370 nan 0.000 0.413 51 R N -1.626 118.886 120.500 0.020 0.000 2.646 51 R HA 0.245 4.585 4.340 0.001 0.000 0.226 51 R C 0.204 176.490 176.300 -0.024 0.000 0.928 51 R CA -0.200 55.906 56.100 0.009 0.000 1.010 51 R CB 0.638 30.957 30.300 0.031 0.000 1.516 51 R HN 0.019 nan 8.270 nan 0.000 0.621 52 V N 5.255 125.121 119.914 -0.079 0.000 2.334 52 V HA 0.351 4.471 4.120 0.001 0.000 0.267 52 V C -2.195 173.800 176.094 -0.164 0.000 1.040 52 V CA -2.141 60.065 62.300 -0.157 0.000 0.866 52 V CB 1.041 32.661 31.823 -0.338 0.000 1.019 52 V HN 0.120 nan 8.190 nan 0.000 0.468 53 P HA 0.123 nan 4.420 nan 0.000 0.267 53 P C 0.865 178.183 177.300 0.030 0.000 1.205 53 P CA -0.044 63.044 63.100 -0.020 0.000 0.765 53 P CB 1.264 32.970 31.700 0.010 0.000 0.828 54 I N 2.951 123.538 120.570 0.029 0.000 2.353 54 I HA -0.159 4.011 4.170 0.001 0.000 0.248 54 I C 2.080 178.249 176.117 0.086 0.000 1.119 54 I CA 1.024 62.382 61.300 0.096 0.000 1.417 54 I CB -1.083 36.944 38.000 0.045 0.000 1.078 54 I HN 0.624 nan 8.210 nan 0.000 0.421 55 R N -0.506 120.024 120.500 0.050 0.000 1.373 55 R HA -0.252 4.089 4.340 0.001 0.000 0.053 55 R C 1.007 177.330 176.300 0.039 0.000 0.951 55 R CA 2.042 58.166 56.100 0.040 0.000 1.972 55 R CB -0.968 29.356 30.300 0.040 0.000 0.285 55 R HN 0.317 nan 8.270 nan 0.000 0.723 56 R N 0.459 120.984 120.500 0.041 0.000 2.594 56 R HA 0.410 4.751 4.340 0.001 0.000 0.265 56 R C -1.626 174.704 176.300 0.049 0.000 1.070 56 R CA -0.479 55.653 56.100 0.054 0.000 0.909 56 R CB 2.259 32.593 30.300 0.057 0.000 1.243 56 R HN -0.021 nan 8.270 nan 0.000 0.455 57 V N 5.213 125.169 119.914 0.070 0.000 2.364 57 V HA 0.383 4.503 4.120 0.001 0.000 0.272 57 V C -0.620 175.538 176.094 0.106 0.000 1.036 57 V CA -0.561 61.776 62.300 0.062 0.000 0.880 57 V CB 1.106 32.959 31.823 0.051 0.000 0.991 57 V HN 0.483 nan 8.190 nan 0.000 0.460 58 L N 6.331 127.603 121.223 0.081 0.000 2.305 58 L HA 0.521 4.861 4.340 0.001 0.000 0.284 58 L C -0.205 176.746 176.870 0.136 0.000 1.013 58 L CA 0.029 54.955 54.840 0.143 0.000 0.819 58 L CB 1.643 43.772 42.059 0.117 0.000 1.227 58 L HN 0.446 nan 8.230 nan 0.000 0.417 59 L N 4.530 125.870 121.223 0.194 0.000 2.305 59 L HA 0.534 4.875 4.340 0.001 0.000 0.281 59 L C 0.094 177.101 176.870 0.228 0.000 1.085 59 L CA 0.084 55.029 54.840 0.174 0.000 0.813 59 L CB 1.032 43.188 42.059 0.161 0.000 1.157 59 L HN 0.645 nan 8.230 nan 0.000 0.436 60 M N 3.949 123.629 119.600 0.133 0.000 2.791 60 M HA 0.654 5.134 4.480 0.001 0.000 0.286 60 M C -0.734 175.607 176.300 0.069 0.000 1.238 60 M CA -0.755 54.583 55.300 0.062 0.000 0.762 60 M CB 2.792 35.379 32.600 -0.022 0.000 1.758 60 M HN 0.595 nan 8.290 nan 0.000 0.447 61 M N 0.379 119.995 119.600 0.027 0.000 2.644 61 M HA 0.637 5.117 4.480 0.001 0.000 0.273 61 M C -1.561 174.725 176.300 -0.023 0.000 1.253 61 M CA -0.973 54.348 55.300 0.035 0.000 0.852 61 M CB 2.309 34.954 32.600 0.075 0.000 1.708 61 M HN 0.585 nan 8.290 nan 0.000 0.471 62 M N 2.240 121.828 119.600 -0.021 0.000 2.146 62 M HA 0.504 4.984 4.480 0.001 0.000 0.357 62 M C -0.892 175.381 176.300 -0.046 0.000 1.261 62 M CA 0.312 55.571 55.300 -0.068 0.000 1.106 62 M CB 0.803 33.369 32.600 -0.057 0.000 1.612 62 M HN 0.749 nan 8.290 nan 0.000 0.470 63 R N 3.428 123.865 120.500 -0.104 0.000 2.553 63 R HA 0.374 4.714 4.340 0.001 0.000 0.263 63 R C 0.822 177.040 176.300 -0.136 0.000 1.066 63 R CA -0.260 55.778 56.100 -0.104 0.000 1.135 63 R CB 0.271 30.414 30.300 -0.262 0.000 1.148 63 R HN 0.830 nan 8.270 nan 0.000 0.558 64 F N 0.259 120.202 119.950 -0.010 0.000 2.236 64 F HA -0.170 4.358 4.527 0.001 0.000 0.302 64 F C 1.177 176.969 175.800 -0.015 0.000 1.073 64 F CA 1.085 59.077 58.000 -0.013 0.000 1.336 64 F CB -0.402 38.600 39.000 0.003 0.000 1.040 64 F HN 0.499 nan 8.300 nan 0.000 0.507 65 D N -0.643 119.154 120.400 -1.005 0.000 2.325 65 D HA 0.190 4.830 4.640 0.001 0.000 0.225 65 D C 1.820 177.921 176.300 -0.332 0.000 1.096 65 D CA 0.367 53.977 54.000 -0.650 0.000 0.844 65 D CB -0.280 40.010 40.800 -0.851 0.000 0.925 65 D HN 0.522 nan 8.370 nan 0.000 0.513 66 G N 0.254 108.895 108.800 -0.265 0.000 2.159 66 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 66 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 66 G C 0.208 174.978 174.900 -0.216 0.000 0.977 66 G CA 0.030 45.018 45.100 -0.186 0.000 0.652 66 G HN 0.495 nan 8.290 nan 0.000 0.531 67 R N -0.763 119.580 120.500 -0.262 0.000 2.787 67 R HA 0.735 5.075 4.340 0.001 0.000 0.271 67 R C 0.421 176.546 176.300 -0.291 0.000 0.993 67 R CA -0.966 54.968 56.100 -0.276 0.000 0.993 67 R CB 1.245 31.401 30.300 -0.239 0.000 1.155 67 R HN 0.161 nan 8.270 nan 0.000 0.486 68 L N 0.747 121.727 121.223 -0.406 0.000 2.395 68 L HA 0.584 4.924 4.340 0.001 0.000 0.269 68 L C 0.733 177.464 176.870 -0.231 0.000 1.133 68 L CA -0.120 54.486 54.840 -0.390 0.000 0.812 68 L CB 1.245 42.856 42.059 -0.746 0.000 1.125 68 L HN 0.831 nan 8.230 nan 0.000 0.452 69 G N 1.116 109.817 108.800 -0.166 0.000 2.600 69 G HA2 0.528 4.488 3.960 0.001 0.000 0.293 69 G HA3 0.528 4.488 3.960 0.001 0.000 0.293 69 G C -1.763 173.049 174.900 -0.146 0.000 1.408 69 G CA -0.629 44.392 45.100 -0.132 0.000 0.782 69 G HN 0.239 nan 8.290 nan 0.000 0.482 70 F N 1.568 121.604 119.950 0.144 0.000 2.397 70 F HA 0.489 5.016 4.527 0.000 0.000 0.331 70 F C -1.421 174.565 175.800 0.311 0.000 1.090 70 F CA -1.752 56.396 58.000 0.247 0.000 1.065 70 F CB 2.047 41.256 39.000 0.348 0.000 1.184 70 F HN 0.119 nan 8.300 nan 0.000 0.499 71 P HA 0.334 nan 4.420 nan 0.000 0.269 71 P C 0.017 177.476 177.300 0.265 0.000 1.215 71 P CA 0.243 63.522 63.100 0.298 0.000 0.780 71 P CB 1.061 32.883 31.700 0.204 0.000 0.898 72 G N -0.330 108.524 108.800 0.089 0.000 2.302 72 G HA2 0.478 4.438 3.960 0.001 0.000 0.264 72 G HA3 0.478 4.438 3.960 0.001 0.000 0.264 72 G C -0.744 173.970 174.900 -0.310 0.000 1.335 72 G CA 0.194 45.169 45.100 -0.209 0.000 0.982 72 G HN 0.874 nan 8.290 nan 0.000 0.473 73 G N -2.028 106.442 108.800 -0.551 0.000 2.323 73 G HA2 0.565 4.526 3.960 0.001 0.000 0.291 73 G HA3 0.565 4.526 3.960 0.001 0.000 0.291 73 G C -1.187 173.574 174.900 -0.231 0.000 1.278 73 G CA -0.348 44.549 45.100 -0.338 0.000 0.860 73 G HN 1.057 nan 8.290 nan 0.000 0.504 74 F N 0.055 120.037 119.950 0.054 0.000 2.518 74 F HA 0.504 5.031 4.527 0.001 0.000 0.359 74 F C 0.900 176.744 175.800 0.074 0.000 1.118 74 F CA 0.060 58.115 58.000 0.091 0.000 1.287 74 F CB 1.369 40.424 39.000 0.093 0.000 1.132 74 F HN 0.174 nan 8.300 nan 0.000 0.587 75 V N 2.404 122.513 119.914 0.325 0.000 2.638 75 V HA 0.194 4.315 4.120 0.001 0.000 0.306 75 V C -0.866 175.346 176.094 0.197 0.000 1.052 75 V CA -1.044 61.377 62.300 0.202 0.000 0.885 75 V CB 2.033 33.953 31.823 0.161 0.000 0.999 75 V HN 0.574 nan 8.190 nan 0.000 0.424 76 D N 2.613 123.082 120.400 0.116 0.000 2.336 76 D HA 0.210 4.851 4.640 0.001 0.000 0.249 76 D C 1.188 177.506 176.300 0.029 0.000 1.213 76 D CA 0.210 54.258 54.000 0.081 0.000 0.870 76 D CB 1.730 42.561 40.800 0.052 0.000 1.076 76 D HN 0.569 nan 8.370 nan 0.000 0.483 77 T N 3.521 118.072 114.554 -0.005 0.000 2.962 77 T HA -0.097 4.253 4.350 0.001 0.000 0.270 77 T C 1.774 176.440 174.700 -0.056 0.000 1.088 77 T CA 0.976 63.015 62.100 -0.102 0.000 1.127 77 T CB 0.093 68.804 68.868 -0.262 0.000 0.883 77 T HN 0.401 nan 8.240 nan 0.000 0.493 78 R N 1.278 121.768 120.500 -0.017 0.000 2.055 78 R HA 0.062 4.402 4.340 0.001 0.000 0.228 78 R C 2.784 179.077 176.300 -0.011 0.000 1.143 78 R CA 1.625 57.719 56.100 -0.010 0.000 0.945 78 R CB -0.998 29.305 30.300 0.005 0.000 0.841 78 R HN 0.528 nan 8.270 nan 0.000 0.429 79 D N 1.116 121.514 120.400 -0.003 0.000 2.106 79 D HA 0.065 4.705 4.640 0.001 0.000 0.194 79 D C 1.036 177.329 176.300 -0.011 0.000 0.988 79 D CA 2.240 56.239 54.000 -0.003 0.000 0.845 79 D CB -0.616 40.187 40.800 0.005 0.000 0.990 79 D HN 0.235 nan 8.370 nan 0.000 0.448 80 I N -0.778 119.785 120.570 -0.013 0.000 3.436 80 I HA 0.676 4.846 4.170 0.001 0.000 0.300 80 I C 0.980 177.077 176.117 -0.033 0.000 1.131 80 I CA -0.122 61.165 61.300 -0.021 0.000 1.001 80 I CB 1.359 39.349 38.000 -0.017 0.000 1.305 80 I HN 0.719 nan 8.210 nan 0.000 0.494 81 S N 0.130 115.808 115.700 -0.037 0.000 2.608 81 S HA 0.460 4.931 4.470 0.001 0.000 0.261 81 S C 1.099 175.671 174.600 -0.047 0.000 1.314 81 S CA 0.075 58.246 58.200 -0.049 0.000 0.992 81 S CB 0.467 63.641 63.200 -0.042 0.000 0.935 81 S HN 0.862 nan 8.310 nan 0.000 0.564 82 L N 0.392 121.581 121.223 -0.057 0.000 2.042 82 L HA -0.151 4.189 4.340 0.001 0.000 0.210 82 L C 2.761 179.612 176.870 -0.031 0.000 1.076 82 L CA 1.710 56.536 54.840 -0.024 0.000 0.749 82 L CB -0.800 41.236 42.059 -0.039 0.000 0.893 82 L HN 0.678 nan 8.230 nan 0.000 0.432 83 E N -0.085 120.107 120.200 -0.012 0.000 2.058 83 E HA -0.253 4.097 4.350 0.001 0.000 0.194 83 E C 2.016 178.549 176.600 -0.111 0.000 0.997 83 E CA 1.168 57.522 56.400 -0.077 0.000 0.801 83 E CB -0.141 29.563 29.700 0.006 0.000 0.746 83 E HN 0.289 nan 8.360 nan 0.000 0.450 84 E N -0.232 119.930 120.200 -0.064 0.000 2.047 84 E HA -0.075 4.275 4.350 0.001 0.000 0.191 84 E C 2.088 178.655 176.600 -0.056 0.000 0.987 84 E CA 1.480 57.848 56.400 -0.053 0.000 0.799 84 E CB -0.782 28.897 29.700 -0.035 0.000 0.752 84 E HN 0.267 nan 8.360 nan 0.000 0.449 85 G N 0.795 109.567 108.800 -0.047 0.000 2.440 85 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 85 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 85 G C 1.544 176.406 174.900 -0.062 0.000 1.154 85 G CA 1.012 46.094 45.100 -0.030 0.000 0.767 85 G HN 0.341 nan 8.290 nan 0.000 0.552 86 L N 1.561 122.708 121.223 -0.127 0.000 1.989 86 L HA 0.018 4.359 4.340 0.001 0.000 0.211 86 L C 3.238 180.018 176.870 -0.149 0.000 1.071 86 L CA 3.356 58.078 54.840 -0.197 0.000 0.749 86 L CB -0.944 40.858 42.059 -0.428 0.000 0.890 86 L HN 0.298 nan 8.230 nan 0.000 0.431 87 K N -0.254 120.063 120.400 -0.138 0.000 2.103 87 K HA -0.169 4.152 4.320 0.001 0.000 0.207 87 K C 2.366 178.933 176.600 -0.055 0.000 1.048 87 K CA 2.489 58.722 56.287 -0.090 0.000 0.930 87 K CB -1.719 30.736 32.500 -0.076 0.000 0.716 87 K HN 0.619 nan 8.250 nan 0.000 0.444 88 R N 0.909 121.381 120.500 -0.046 0.000 2.073 88 R HA -0.076 4.265 4.340 0.001 0.000 0.234 88 R C 2.332 178.622 176.300 -0.017 0.000 1.134 88 R CA 2.024 58.110 56.100 -0.024 0.000 0.952 88 R CB -1.101 29.190 30.300 -0.015 0.000 0.850 88 R HN 0.731 nan 8.270 nan 0.000 0.433 89 E N 0.468 120.652 120.200 -0.027 0.000 2.106 89 E HA 0.001 4.351 4.350 0.001 0.000 0.192 89 E C 2.096 178.689 176.600 -0.011 0.000 0.984 89 E CA 1.034 57.422 56.400 -0.019 0.000 0.806 89 E CB -0.167 29.506 29.700 -0.044 0.000 0.750 89 E HN 0.559 nan 8.360 nan 0.000 0.458 90 L N 0.365 121.573 121.223 -0.026 0.000 2.079 90 L HA -0.191 4.150 4.340 0.001 0.000 0.210 90 L C 2.548 179.423 176.870 0.008 0.000 1.081 90 L CA 1.502 56.339 54.840 -0.005 0.000 0.752 90 L CB -0.391 41.654 42.059 -0.023 0.000 0.896 90 L HN 0.270 nan 8.230 nan 0.000 0.433 91 E N 0.347 120.547 120.200 -0.001 0.000 2.072 91 E HA -0.214 4.136 4.350 0.001 0.000 0.190 91 E C 1.969 178.579 176.600 0.017 0.000 0.982 91 E CA 1.011 57.414 56.400 0.005 0.000 0.803 91 E CB 0.134 29.833 29.700 -0.002 0.000 0.755 91 E HN 0.500 nan 8.360 nan 0.000 0.453 92 E N 0.203 120.414 120.200 0.019 0.000 2.153 92 E HA -0.182 4.168 4.350 0.001 0.000 0.194 92 E C 1.976 178.603 176.600 0.045 0.000 0.988 92 E CA 0.954 57.371 56.400 0.029 0.000 0.811 92 E CB 0.055 29.771 29.700 0.026 0.000 0.746 92 E HN 0.347 nan 8.360 nan 0.000 0.466 93 E N 0.045 120.275 120.200 0.050 0.000 2.140 93 E HA -0.017 4.333 4.350 0.001 0.000 0.191 93 E C 1.979 178.626 176.600 0.078 0.000 0.973 93 E CA 0.622 57.066 56.400 0.074 0.000 0.829 93 E CB 0.302 30.051 29.700 0.082 0.000 0.781 93 E HN 0.268 nan 8.360 nan 0.000 0.466 94 L N -0.806 120.452 121.223 0.058 0.000 2.672 94 L HA 0.306 4.647 4.340 0.001 0.000 0.236 94 L C 0.953 177.842 176.870 0.031 0.000 1.092 94 L CA 0.194 55.064 54.840 0.051 0.000 0.887 94 L CB 0.695 42.783 42.059 0.048 0.000 1.168 94 L HN 0.096 nan 8.230 nan 0.000 0.502 95 G N 0.506 109.321 108.800 0.025 0.000 2.479 95 G HA2 -0.128 3.833 3.960 0.001 0.000 0.686 95 G HA3 -0.128 3.833 3.960 0.001 0.000 0.686 95 G C -2.481 172.424 174.900 0.007 0.000 1.295 95 G CA -0.337 44.771 45.100 0.014 0.000 0.922 95 G HN -0.147 nan 8.290 nan 0.000 0.582 96 P HA -0.037 nan 4.420 nan 0.000 0.220 96 P C 2.024 179.323 177.300 -0.002 0.000 1.148 96 P CA 2.294 65.394 63.100 0.000 0.000 0.803 96 P CB -0.186 31.514 31.700 -0.001 0.000 0.782 97 A N 0.562 123.380 122.820 -0.002 0.000 1.997 97 A HA -0.178 4.142 4.320 0.001 0.000 0.221 97 A C 2.237 179.818 177.584 -0.006 0.000 1.172 97 A CA 1.332 53.367 52.037 -0.004 0.000 0.645 97 A CB -1.467 17.531 19.000 -0.003 0.000 0.813 97 A HN 0.103 nan 8.150 nan 0.000 0.454 98 L N -1.057 120.163 121.223 -0.004 0.000 2.201 98 L HA -0.149 4.191 4.340 0.001 0.000 0.212 98 L C 2.960 179.822 176.870 -0.014 0.000 1.105 98 L CA 1.662 56.497 54.840 -0.009 0.000 0.775 98 L CB -1.645 40.410 42.059 -0.006 0.000 0.913 98 L HN 0.493 nan 8.230 nan 0.000 0.440 99 A N 0.170 122.983 122.820 -0.011 0.000 1.948 99 A HA -0.240 4.080 4.320 0.001 0.000 0.220 99 A C 2.262 179.837 177.584 -0.014 0.000 1.177 99 A CA 2.373 54.403 52.037 -0.013 0.000 0.636 99 A CB -0.774 18.221 19.000 -0.009 0.000 0.815 99 A HN 0.546 nan 8.150 nan 0.000 0.449 100 T N -3.012 111.535 114.554 -0.012 0.000 3.088 100 T HA 0.233 4.584 4.350 0.001 0.000 0.259 100 T C 0.486 175.177 174.700 -0.015 0.000 1.122 100 T CA 0.429 62.522 62.100 -0.013 0.000 1.095 100 T CB -0.580 68.282 68.868 -0.011 0.000 0.930 100 T HN 0.020 nan 8.240 nan 0.000 0.508 101 V N 2.234 122.137 119.914 -0.018 0.000 2.508 101 V HA 0.511 4.632 4.120 0.001 0.000 0.281 101 V C 1.797 177.877 176.094 -0.024 0.000 1.041 101 V CA 0.220 62.507 62.300 -0.022 0.000 1.016 101 V CB 0.066 31.875 31.823 -0.024 0.000 0.984 101 V HN 0.656 nan 8.190 nan 0.000 0.478 102 E N 3.804 123.992 120.200 -0.020 0.000 1.984 102 E HA -0.014 4.336 4.350 0.001 0.000 0.203 102 E C 0.890 177.479 176.600 -0.018 0.000 0.998 102 E CA 1.448 57.839 56.400 -0.015 0.000 0.865 102 E CB -0.515 29.180 29.700 -0.008 0.000 0.806 102 E HN 1.384 nan 8.360 nan 0.000 0.504 103 V N 1.658 121.567 119.914 -0.008 0.000 3.964 103 V HA -0.131 3.989 4.120 0.001 0.000 0.444 103 V C 0.298 176.409 176.094 0.029 0.000 0.680 103 V CA 0.791 63.090 62.300 -0.001 0.000 1.854 103 V CB -2.567 29.211 31.823 -0.075 0.000 2.264 103 V HN 1.313 nan 8.190 nan 0.000 0.491 104 T N -0.021 114.578 114.554 0.076 0.000 2.804 104 T HA 0.827 5.178 4.350 0.001 0.000 0.272 104 T C 1.273 176.069 174.700 0.160 0.000 0.986 104 T CA 0.516 62.666 62.100 0.084 0.000 0.999 104 T CB 1.903 70.801 68.868 0.049 0.000 1.307 104 T HN 1.222 nan 8.240 nan 0.000 0.586 105 E N 0.096 120.362 120.200 0.109 0.000 2.204 105 E HA -0.135 4.216 4.350 0.001 0.000 0.195 105 E C 1.566 178.228 176.600 0.103 0.000 0.990 105 E CA 1.654 58.113 56.400 0.099 0.000 0.821 105 E CB -1.225 28.483 29.700 0.013 0.000 0.750 105 E HN 0.764 nan 8.360 nan 0.000 0.477 106 D N 0.885 121.334 120.400 0.082 0.000 2.310 106 D HA -0.098 4.542 4.640 0.001 0.000 0.212 106 D C 0.783 177.124 176.300 0.069 0.000 0.965 106 D CA 1.076 55.114 54.000 0.065 0.000 0.879 106 D CB -0.009 40.818 40.800 0.044 0.000 0.921 106 D HN 0.441 nan 8.370 nan 0.000 0.510 107 D N -0.564 119.903 120.400 0.113 0.000 2.354 107 D HA -0.068 4.573 4.640 0.001 0.000 0.209 107 D C 0.705 177.004 176.300 -0.002 0.000 1.015 107 D CA -0.115 53.956 54.000 0.118 0.000 0.867 107 D CB -0.051 40.874 40.800 0.210 0.000 0.933 107 D HN 0.289 nan 8.370 nan 0.000 0.520 108 Y N 1.384 121.517 120.300 -0.278 0.000 2.497 108 Y HA 0.095 4.646 4.550 0.001 0.000 0.334 108 Y C 1.168 176.824 175.900 -0.408 0.000 1.199 108 Y CA 0.332 57.962 58.100 -0.784 0.000 1.425 108 Y CB 0.746 38.828 38.460 -0.630 0.000 1.291 108 Y HN -0.379 nan 8.280 nan 0.000 0.562 109 R N 1.552 121.242 120.500 -1.349 0.000 2.437 109 R HA 0.297 4.638 4.340 0.001 0.000 0.184 109 R C -0.839 174.889 176.300 -0.953 0.000 0.850 109 R CA 0.855 56.469 56.100 -0.810 0.000 1.073 109 R CB 0.106 30.156 30.300 -0.416 0.000 1.336 109 R HN 0.772 nan 8.270 nan 0.000 0.640 110 S N -1.889 113.162 115.700 -1.082 0.000 2.615 110 S HA 0.727 5.198 4.470 0.001 0.000 0.268 110 S C -1.193 173.291 174.600 -0.193 0.000 1.146 110 S CA -0.879 56.992 58.200 -0.549 0.000 0.818 110 S CB 2.011 64.933 63.200 -0.464 0.000 1.111 110 S HN -0.070 nan 8.310 nan 0.000 0.465 111 S N 0.642 116.360 115.700 0.030 0.000 2.541 111 S HA 0.662 5.133 4.470 0.001 0.000 0.280 111 S C -1.511 173.078 174.600 -0.019 0.000 1.112 111 S CA -0.731 57.529 58.200 0.100 0.000 0.925 111 S CB 1.775 65.163 63.200 0.312 0.000 1.067 111 S HN 0.760 nan 8.310 nan 0.000 0.479 112 Q N 2.101 121.857 119.800 -0.074 0.000 2.337 112 Q HA 0.651 4.991 4.340 0.001 0.000 0.270 112 Q C -1.175 174.772 176.000 -0.088 0.000 1.043 112 Q CA -0.817 54.941 55.803 -0.074 0.000 0.794 112 Q CB 1.707 30.399 28.738 -0.077 0.000 1.281 112 Q HN 0.693 nan 8.270 nan 0.000 0.446 113 V N 1.141 121.010 119.914 -0.076 0.000 2.532 113 V HA 0.807 4.927 4.120 0.001 0.000 0.295 113 V C -0.612 175.479 176.094 -0.005 0.000 1.041 113 V CA -0.800 61.452 62.300 -0.080 0.000 0.926 113 V CB 1.680 33.400 31.823 -0.172 0.000 0.992 113 V HN 0.883 nan 8.190 nan 0.000 0.457 114 R N 1.728 122.272 120.500 0.072 0.000 2.774 114 R HA 0.604 4.944 4.340 0.001 0.000 0.272 114 R C -0.441 175.969 176.300 0.183 0.000 1.000 114 R CA -0.445 55.712 56.100 0.096 0.000 0.906 114 R CB 2.650 32.986 30.300 0.060 0.000 1.227 114 R HN 0.870 nan 8.270 nan 0.000 0.468 115 E N -0.446 119.827 120.200 0.121 0.000 2.467 115 E HA 0.129 4.479 4.350 0.001 0.000 0.213 115 E C -0.406 176.215 176.600 0.034 0.000 0.823 115 E CA 0.574 57.026 56.400 0.087 0.000 1.233 115 E CB 0.594 30.350 29.700 0.093 0.000 1.233 115 E HN 0.744 nan 8.360 nan 0.000 0.585 116 H N 0.820 119.911 119.070 0.036 0.000 3.286 116 H HA 0.404 4.961 4.556 0.001 0.000 0.245 116 H C -1.254 174.086 175.328 0.019 0.000 0.932 116 H CA -0.082 55.979 56.048 0.022 0.000 1.407 116 H CB -2.040 27.734 29.762 0.020 0.000 1.540 116 H HN 0.256 nan 8.280 nan 0.000 0.516 117 P HA -0.062 nan 4.420 nan 0.000 0.014 117 P C 0.565 177.874 177.300 0.016 0.000 0.617 117 P CA 3.943 67.048 63.100 0.008 0.000 1.035 117 P CB -2.014 29.693 31.700 0.012 0.000 1.909 118 Q N -3.237 116.569 119.800 0.010 0.000 2.102 118 Q HA 0.671 5.011 4.340 0.001 0.000 0.157 118 Q C 1.470 177.457 176.000 -0.021 0.000 0.620 118 Q CA 1.668 57.484 55.803 0.023 0.000 0.880 118 Q CB -0.428 28.353 28.738 0.072 0.000 1.113 118 Q HN 2.167 nan 8.270 nan 0.000 0.320 119 K N -1.012 119.376 120.400 -0.020 0.000 4.278 119 K HA 0.144 4.465 4.320 0.001 0.000 0.306 119 K C -0.098 176.523 176.600 0.035 0.000 1.041 119 K CA 0.827 57.041 56.287 -0.121 0.000 0.957 119 K CB -2.838 29.396 32.500 -0.443 0.000 1.522 119 K HN 1.999 nan 8.250 nan 0.000 0.437 120 C N 1.413 120.848 119.300 0.225 0.000 2.797 120 C HA 0.861 5.321 4.460 0.001 0.000 0.306 120 C C -0.362 174.698 174.990 0.116 0.000 1.207 120 C CA 0.041 59.179 59.018 0.199 0.000 1.507 120 C CB 1.931 29.787 27.740 0.194 0.000 2.028 120 C HN 1.159 nan 8.230 nan 0.000 0.475 121 V N 4.582 124.462 119.914 -0.057 0.000 2.417 121 V HA 0.516 4.636 4.120 0.001 0.000 0.291 121 V C 0.204 176.145 176.094 -0.256 0.000 1.024 121 V CA -0.072 62.082 62.300 -0.244 0.000 0.861 121 V CB 1.787 33.317 31.823 -0.489 0.000 0.985 121 V HN 0.971 nan 8.190 nan 0.000 0.436 122 T N 4.672 119.086 114.554 -0.233 0.000 2.770 122 T HA 0.472 4.822 4.350 0.001 0.000 0.283 122 T C -0.526 174.074 174.700 -0.166 0.000 0.988 122 T CA -0.405 61.627 62.100 -0.115 0.000 0.957 122 T CB 0.263 69.126 68.868 -0.008 0.000 0.930 122 T HN 0.617 nan 8.240 nan 0.000 0.443 123 H N 2.521 121.768 119.070 0.295 0.000 2.488 123 H HA 0.342 4.898 4.556 0.001 0.000 0.322 123 H C -0.915 174.635 175.328 0.369 0.000 1.078 123 H CA -0.674 55.572 56.048 0.328 0.000 1.260 123 H CB 1.124 31.171 29.762 0.475 0.000 1.425 123 H HN 0.570 nan 8.280 nan 0.000 0.471 124 F N 3.730 123.706 119.950 0.045 0.000 2.436 124 F HA 0.330 4.858 4.527 0.001 0.000 0.340 124 F C -1.229 174.455 175.800 -0.193 0.000 1.113 124 F CA -0.683 57.286 58.000 -0.051 0.000 1.022 124 F CB 0.752 39.610 39.000 -0.237 0.000 1.128 124 F HN 0.366 nan 8.300 nan 0.000 0.466 125 Y N 5.705 125.551 120.300 -0.756 0.000 2.509 125 Y HA 0.668 5.218 4.550 0.001 0.000 0.341 125 Y C -0.448 174.921 175.900 -0.885 0.000 1.038 125 Y CA -1.189 56.544 58.100 -0.611 0.000 1.089 125 Y CB 1.899 40.206 38.460 -0.254 0.000 1.241 125 Y HN 0.330 nan 8.280 nan 0.000 0.468 126 I N 2.475 122.833 120.570 -0.353 0.000 2.533 126 I HA 0.428 4.598 4.170 0.001 0.000 0.290 126 I C -0.966 175.153 176.117 0.003 0.000 1.056 126 I CA -0.872 60.303 61.300 -0.208 0.000 1.057 126 I CB 2.194 40.106 38.000 -0.146 0.000 1.240 126 I HN 0.419 nan 8.210 nan 0.000 0.423 127 K N 5.601 126.037 120.400 0.060 0.000 2.535 127 K HA 0.331 4.651 4.320 0.001 0.000 0.250 127 K C -1.081 175.399 176.600 -0.200 0.000 0.948 127 K CA -0.573 55.712 56.287 -0.003 0.000 0.796 127 K CB 2.238 34.730 32.500 -0.014 0.000 1.216 127 K HN 0.612 nan 8.250 nan 0.000 0.432 128 E N 4.789 124.804 120.200 -0.308 0.000 2.313 128 E HA 0.283 4.633 4.350 0.001 0.000 0.276 128 E C -0.828 175.600 176.600 -0.287 0.000 1.031 128 E CA -0.318 55.721 56.400 -0.602 0.000 0.857 128 E CB 0.691 30.178 29.700 -0.355 0.000 1.040 128 E HN 0.425 nan 8.360 nan 0.000 0.408 129 L N 2.575 123.639 121.223 -0.265 0.000 2.257 129 L HA 0.501 4.841 4.340 0.001 0.000 0.257 129 L C -0.170 176.643 176.870 -0.095 0.000 1.033 129 L CA -1.271 53.491 54.840 -0.130 0.000 0.835 129 L CB 1.445 43.450 42.059 -0.090 0.000 1.398 129 L HN 0.380 nan 8.230 nan 0.000 0.429 130 K N 0.325 120.691 120.400 -0.055 0.000 2.237 130 K HA 0.190 4.510 4.320 0.001 0.000 0.270 130 K C 0.873 177.458 176.600 -0.025 0.000 1.015 130 K CA -0.286 55.980 56.287 -0.034 0.000 0.949 130 K CB 1.180 33.666 32.500 -0.023 0.000 0.976 130 K HN 0.483 nan 8.250 nan 0.000 0.472 131 L N 2.508 123.723 121.223 -0.013 0.000 2.013 131 L HA -0.263 4.078 4.340 0.001 0.000 0.212 131 L C 2.550 179.418 176.870 -0.003 0.000 1.073 131 L CA 1.707 56.545 54.840 -0.003 0.000 0.753 131 L CB -0.216 41.845 42.059 0.002 0.000 0.890 131 L HN 0.792 nan 8.230 nan 0.000 0.432 132 E N -0.278 119.919 120.200 -0.005 0.000 2.204 132 E HA -0.269 4.081 4.350 0.001 0.000 0.194 132 E C 1.577 178.174 176.600 -0.006 0.000 0.989 132 E CA 1.292 57.689 56.400 -0.004 0.000 0.824 132 E CB -0.358 29.339 29.700 -0.005 0.000 0.756 132 E HN 0.646 nan 8.360 nan 0.000 0.477 133 E N 0.632 120.826 120.200 -0.010 0.000 2.072 133 E HA -0.105 4.245 4.350 0.001 0.000 0.191 133 E C 2.266 178.863 176.600 -0.005 0.000 0.985 133 E CA 0.909 57.303 56.400 -0.011 0.000 0.801 133 E CB -0.020 29.668 29.700 -0.019 0.000 0.750 133 E HN 0.249 nan 8.360 nan 0.000 0.452 134 I N 1.600 122.168 120.570 -0.003 0.000 2.163 134 I HA -0.258 3.912 4.170 0.001 0.000 0.243 134 I C 2.160 178.284 176.117 0.012 0.000 1.085 134 I CA 1.567 62.873 61.300 0.009 0.000 1.347 134 I CB -0.959 37.051 38.000 0.017 0.000 1.044 134 I HN 0.176 nan 8.210 nan 0.000 0.408 135 E N 0.236 120.440 120.200 0.007 0.000 2.077 135 E HA -0.251 4.099 4.350 0.001 0.000 0.193 135 E C 2.336 178.937 176.600 0.002 0.000 0.989 135 E CA 1.091 57.495 56.400 0.006 0.000 0.800 135 E CB -0.150 29.552 29.700 0.003 0.000 0.746 135 E HN 0.339 nan 8.360 nan 0.000 0.452 136 R N 0.787 121.287 120.500 -0.000 0.000 2.083 136 R HA -0.146 4.195 4.340 0.001 0.000 0.237 136 R C 2.318 178.617 176.300 -0.002 0.000 1.137 136 R CA 1.302 57.401 56.100 -0.003 0.000 0.951 136 R CB -0.211 30.087 30.300 -0.004 0.000 0.851 136 R HN 0.146 nan 8.270 nan 0.000 0.434 137 I N 0.647 121.219 120.570 0.004 0.000 2.208 137 I HA -0.290 3.881 4.170 0.001 0.000 0.245 137 I C 2.113 178.236 176.117 0.010 0.000 1.097 137 I CA 1.584 62.889 61.300 0.009 0.000 1.363 137 I CB -0.330 37.681 38.000 0.018 0.000 1.051 137 I HN 0.340 nan 8.210 nan 0.000 0.413 138 E N 0.829 121.036 120.200 0.012 0.000 2.085 138 E HA -0.237 4.114 4.350 0.001 0.000 0.194 138 E C 2.351 178.946 176.600 -0.009 0.000 0.994 138 E CA 1.379 57.786 56.400 0.011 0.000 0.801 138 E CB -0.198 29.511 29.700 0.016 0.000 0.743 138 E HN 0.532 nan 8.360 nan 0.000 0.453 139 A N 1.454 124.267 122.820 -0.012 0.000 1.902 139 A HA -0.225 4.095 4.320 0.001 0.000 0.217 139 A C 1.850 179.411 177.584 -0.038 0.000 1.181 139 A CA 1.464 53.486 52.037 -0.024 0.000 0.623 139 A CB -0.356 18.634 19.000 -0.016 0.000 0.818 139 A HN 0.180 nan 8.150 nan 0.000 0.443 140 E N -0.257 119.926 120.200 -0.028 0.000 2.371 140 E HA 0.106 4.456 4.350 0.001 0.000 0.194 140 E C 2.071 178.644 176.600 -0.045 0.000 1.012 140 E CA 0.457 56.837 56.400 -0.033 0.000 0.860 140 E CB -0.189 29.501 29.700 -0.016 0.000 0.811 140 E HN 0.610 nan 8.360 nan 0.000 0.502 141 A N 1.741 124.537 122.820 -0.041 0.000 1.978 141 A HA -0.157 4.164 4.320 0.001 0.000 0.220 141 A C 2.536 180.037 177.584 -0.139 0.000 1.170 141 A CA 1.466 53.484 52.037 -0.031 0.000 0.636 141 A CB -0.815 18.193 19.000 0.014 0.000 0.810 141 A HN 0.248 nan 8.150 nan 0.000 0.448 142 V N -2.176 117.569 119.914 -0.281 0.000 2.759 142 V HA -0.110 4.010 4.120 0.001 0.000 0.256 142 V C 0.991 176.822 176.094 -0.439 0.000 1.080 142 V CA 2.004 63.894 62.300 -0.683 0.000 1.101 142 V CB -0.793 30.761 31.823 -0.448 0.000 0.698 142 V HN 0.552 nan 8.190 nan 0.000 0.477 143 N N 1.053 119.651 118.700 -0.171 0.000 2.214 143 N HA 0.418 5.159 4.740 0.001 0.000 0.214 143 N C 0.681 176.188 175.510 -0.004 0.000 1.132 143 N CA 0.659 53.672 53.050 -0.061 0.000 0.856 143 N CB 0.863 39.325 38.487 -0.041 0.000 1.020 143 N HN 0.637 nan 8.380 nan 0.000 0.509 144 A N 1.265 124.092 122.820 0.013 0.000 2.425 144 A HA 0.090 4.411 4.320 0.001 0.000 0.242 144 A C 1.632 179.263 177.584 0.078 0.000 1.077 144 A CA -0.126 51.941 52.037 0.049 0.000 0.781 144 A CB 0.677 19.716 19.000 0.066 0.000 1.020 144 A HN 0.065 nan 8.150 nan 0.000 0.494 145 K N 0.468 120.902 120.400 0.058 0.000 2.074 145 K HA -0.175 4.145 4.320 0.001 0.000 0.209 145 K C 0.673 177.313 176.600 0.066 0.000 1.048 145 K CA 2.619 58.938 56.287 0.053 0.000 0.926 145 K CB -0.194 32.327 32.500 0.035 0.000 0.713 145 K HN 0.696 nan 8.250 nan 0.000 0.444 146 D N -0.639 119.807 120.400 0.076 0.000 2.349 146 D HA -0.038 4.603 4.640 0.001 0.000 0.224 146 D C -0.214 176.143 176.300 0.095 0.000 1.029 146 D CA 0.307 54.351 54.000 0.073 0.000 0.879 146 D CB -0.444 40.401 40.800 0.075 0.000 0.906 146 D HN 0.398 nan 8.370 nan 0.000 0.528 147 H N -0.125 118.966 119.070 0.036 0.000 3.004 147 H HA 0.321 4.877 4.556 0.001 0.000 0.316 147 H C 1.548 176.898 175.328 0.037 0.000 1.014 147 H CA 1.144 57.215 56.048 0.038 0.000 1.454 147 H CB 0.292 30.073 29.762 0.031 0.000 1.472 147 H HN 0.168 nan 8.280 nan 0.000 0.571 148 G N 3.239 111.718 108.800 -0.535 0.000 2.179 148 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 148 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 148 G C 0.185 175.017 174.900 -0.114 0.000 0.977 148 G CA 0.691 45.586 45.100 -0.342 0.000 0.641 148 G HN 0.571 nan 8.290 nan 0.000 0.533 149 L N -2.016 119.175 121.223 -0.054 0.000 3.313 149 L HA 0.478 4.818 4.340 0.001 0.000 0.206 149 L C 2.173 179.080 176.870 0.061 0.000 1.353 149 L CA 0.129 54.968 54.840 -0.002 0.000 2.181 149 L CB -0.625 41.427 42.059 -0.012 0.000 2.168 149 L HN -0.044 nan 8.230 nan 0.000 0.906 150 E N 0.266 120.496 120.200 0.050 0.000 2.204 150 E HA -0.060 4.290 4.350 0.001 0.000 0.195 150 E C -0.147 176.602 176.600 0.249 0.000 0.990 150 E CA 0.643 57.136 56.400 0.156 0.000 0.821 150 E CB 0.041 29.782 29.700 0.068 0.000 0.750 150 E HN 0.067 nan 8.360 nan 0.000 0.477 151 V N 1.569 121.562 119.914 0.132 0.000 2.357 151 V HA 0.136 4.256 4.120 0.001 0.000 0.284 151 V C 0.361 176.473 176.094 0.029 0.000 1.018 151 V CA -0.306 62.060 62.300 0.109 0.000 0.841 151 V CB 1.591 33.492 31.823 0.129 0.000 0.991 151 V HN 0.167 nan 8.190 nan 0.000 0.437 152 M N 2.902 122.515 119.600 0.021 0.000 2.428 152 M HA 0.399 4.879 4.480 0.001 0.000 0.239 152 M C 0.794 177.090 176.300 -0.007 0.000 1.121 152 M CA 0.358 55.635 55.300 -0.038 0.000 1.019 152 M CB 0.321 32.906 32.600 -0.024 0.000 1.485 152 M HN 0.883 nan 8.290 nan 0.000 0.484 153 G N 0.653 109.487 108.800 0.058 0.000 2.318 153 G HA2 0.194 4.155 3.960 0.001 0.000 0.302 153 G HA3 0.194 4.155 3.960 0.001 0.000 0.302 153 G C -1.452 173.501 174.900 0.089 0.000 1.633 153 G CA -1.056 44.109 45.100 0.108 0.000 0.965 153 G HN 0.111 nan 8.290 nan 0.000 0.698 154 L N 1.166 122.448 121.223 0.098 0.000 2.375 154 L HA 0.800 5.141 4.340 0.001 0.000 0.271 154 L C 0.743 177.653 176.870 0.066 0.000 1.107 154 L CA -0.883 54.006 54.840 0.082 0.000 0.806 154 L CB 1.363 43.470 42.059 0.080 0.000 1.146 154 L HN 0.724 nan 8.230 nan 0.000 0.447 155 I N -0.994 119.614 120.570 0.065 0.000 2.969 155 I HA 0.584 4.755 4.170 0.001 0.000 0.307 155 I C -0.892 175.246 176.117 0.036 0.000 1.149 155 I CA -1.062 60.272 61.300 0.056 0.000 1.008 155 I CB 2.288 40.339 38.000 0.085 0.000 1.232 155 I HN 0.497 nan 8.210 nan 0.000 0.435 156 R N 2.505 123.003 120.500 -0.004 0.000 2.474 156 R HA 0.668 5.008 4.340 0.001 0.000 0.295 156 R C -1.102 175.077 176.300 -0.202 0.000 0.980 156 R CA -1.035 55.034 56.100 -0.052 0.000 0.934 156 R CB 2.294 32.575 30.300 -0.032 0.000 1.101 156 R HN 0.478 nan 8.270 nan 0.000 0.469 157 V N 4.856 124.599 119.914 -0.285 0.000 2.427 157 V HA 0.160 4.280 4.120 0.001 0.000 0.268 157 V C -1.764 173.996 176.094 -0.555 0.000 1.046 157 V CA -1.587 60.317 62.300 -0.660 0.000 0.970 157 V CB 0.795 32.344 31.823 -0.456 0.000 1.001 157 V HN 0.674 nan 8.190 nan 0.000 0.476 158 P HA 0.211 nan 4.420 nan 0.000 0.276 158 P C 0.385 177.244 177.300 -0.735 0.000 1.243 158 P CA -0.026 62.627 63.100 -0.744 0.000 0.768 158 P CB 1.166 32.415 31.700 -0.752 0.000 0.856 159 L N 2.543 123.389 121.223 -0.627 0.000 2.463 159 L HA 0.066 4.406 4.340 0.001 0.000 0.219 159 L C 1.001 177.716 176.870 -0.259 0.000 1.088 159 L CA 0.044 54.689 54.840 -0.325 0.000 0.849 159 L CB -0.535 41.445 42.059 -0.131 0.000 1.012 159 L HN 0.372 nan 8.230 nan 0.000 0.468 160 Y N -1.249 119.029 120.300 -0.038 0.000 2.326 160 Y HA 0.517 5.067 4.550 0.001 0.000 0.324 160 Y C 0.092 175.993 175.900 0.002 0.000 1.291 160 Y CA -1.233 56.858 58.100 -0.016 0.000 1.348 160 Y CB -0.060 38.389 38.460 -0.018 0.000 1.294 160 Y HN -0.300 nan 8.280 nan 0.000 0.525 161 T N 3.518 118.203 114.554 0.217 0.000 2.792 161 T HA 0.455 4.806 4.350 0.001 0.000 0.280 161 T C -0.025 174.802 174.700 0.211 0.000 0.990 161 T CA -0.722 61.477 62.100 0.165 0.000 0.960 161 T CB 0.506 69.425 68.868 0.084 0.000 0.939 161 T HN 0.571 nan 8.240 nan 0.000 0.439 162 L N 2.282 123.639 121.223 0.223 0.000 2.475 162 L HA 0.396 4.737 4.340 0.001 0.000 0.250 162 L C 2.359 179.296 176.870 0.111 0.000 1.224 162 L CA -0.554 54.394 54.840 0.179 0.000 0.821 162 L CB 0.324 42.501 42.059 0.197 0.000 1.141 162 L HN 0.651 nan 8.230 nan 0.000 0.494 163 R N 0.621 121.173 120.500 0.086 0.000 2.105 163 R HA -0.188 4.153 4.340 0.001 0.000 0.239 163 R C 1.452 177.781 176.300 0.048 0.000 1.135 163 R CA 1.975 58.108 56.100 0.055 0.000 0.967 163 R CB -0.192 30.130 30.300 0.036 0.000 0.861 163 R HN 0.867 nan 8.270 nan 0.000 0.442 164 D N -0.391 120.041 120.400 0.054 0.000 2.378 164 D HA -0.128 4.512 4.640 0.001 0.000 0.227 164 D C 0.125 176.453 176.300 0.047 0.000 1.012 164 D CA 0.335 54.362 54.000 0.045 0.000 0.905 164 D CB -0.183 40.644 40.800 0.045 0.000 0.895 164 D HN 0.282 nan 8.370 nan 0.000 0.532 165 R N -1.629 118.905 120.500 0.056 0.000 3.936 165 R HA -0.181 4.159 4.340 0.001 0.000 0.366 165 R C 0.948 177.279 176.300 0.052 0.000 1.158 165 R CA 0.911 57.042 56.100 0.051 0.000 0.969 165 R CB -2.384 27.938 30.300 0.037 0.000 1.504 165 R HN 0.424 nan 8.270 nan 0.000 0.538 166 V N -5.144 114.808 119.914 0.063 0.000 3.165 166 V HA 0.378 4.498 4.120 0.001 0.000 0.231 166 V C 1.127 177.271 176.094 0.082 0.000 1.365 166 V CA 0.795 63.133 62.300 0.063 0.000 1.286 166 V CB 0.157 32.014 31.823 0.055 0.000 1.081 166 V HN 0.190 nan 8.190 nan 0.000 0.477 167 G N 0.471 109.331 108.800 0.101 0.000 2.414 167 G HA2 0.498 4.458 3.960 0.001 0.000 0.236 167 G HA3 0.498 4.458 3.960 0.001 0.000 0.236 167 G C 0.729 175.721 174.900 0.154 0.000 1.293 167 G CA 1.003 46.181 45.100 0.131 0.000 0.869 167 G HN 1.738 nan 8.290 nan 0.000 0.556 168 G N 1.174 110.057 108.800 0.139 0.000 2.601 168 G HA2 -0.075 3.885 3.960 0.001 0.000 0.224 168 G HA3 -0.075 3.885 3.960 0.001 0.000 0.224 168 G C 0.986 175.867 174.900 -0.031 0.000 1.171 168 G CA 0.460 45.568 45.100 0.013 0.000 1.009 168 G HN 1.547 nan 8.290 nan 0.000 0.589 169 L N 3.201 124.346 121.223 -0.130 0.000 2.012 169 L HA 0.106 4.447 4.340 0.001 0.000 0.210 169 L C 0.699 177.631 176.870 0.103 0.000 1.073 169 L CA 3.702 58.525 54.840 -0.028 0.000 0.748 169 L CB -1.319 40.681 42.059 -0.098 0.000 0.891 169 L HN 0.468 nan 8.230 nan 0.000 0.431 170 P HA -0.164 nan 4.420 nan 0.000 0.215 170 P C 1.491 178.845 177.300 0.089 0.000 1.153 170 P CA 2.227 65.363 63.100 0.060 0.000 0.853 170 P CB -0.252 31.470 31.700 0.037 0.000 0.788 171 A N -0.691 122.191 122.820 0.103 0.000 1.930 171 A HA -0.169 4.151 4.320 0.001 0.000 0.217 171 A C 2.183 179.843 177.584 0.126 0.000 1.175 171 A CA 1.231 53.329 52.037 0.101 0.000 0.627 171 A CB -1.887 17.173 19.000 0.099 0.000 0.815 171 A HN 0.150 nan 8.150 nan 0.000 0.443 172 F N 0.672 120.639 119.950 0.028 0.000 2.126 172 F HA -0.166 4.362 4.527 0.001 0.000 0.299 172 F C 1.714 177.615 175.800 0.170 0.000 1.096 172 F CA 1.707 59.739 58.000 0.053 0.000 1.255 172 F CB -0.141 38.871 39.000 0.020 0.000 0.997 172 F HN 0.137 nan 8.300 nan 0.000 0.479 173 L N -0.627 120.700 121.223 0.172 0.000 2.549 173 L HA -0.218 4.122 4.340 0.001 0.000 0.229 173 L C 1.861 178.821 176.870 0.150 0.000 1.158 173 L CA 0.250 55.169 54.840 0.132 0.000 0.842 173 L CB -0.797 41.288 42.059 0.043 0.000 0.952 173 L HN 0.301 nan 8.230 nan 0.000 0.452 174 C N -0.708 118.637 119.300 0.074 0.000 2.626 174 C HA 0.083 4.544 4.460 0.001 0.000 0.266 174 C C 1.464 176.439 174.990 -0.026 0.000 1.317 174 C CA -0.862 58.188 59.018 0.052 0.000 1.716 174 C CB -1.487 26.275 27.740 0.037 0.000 1.819 174 C HN 0.433 nan 8.230 nan 0.000 0.578 175 N N 2.216 120.822 118.700 -0.156 0.000 2.263 175 N HA 0.007 4.748 4.740 0.001 0.000 0.239 175 N C -0.215 175.072 175.510 -0.372 0.000 1.317 175 N CA 0.454 53.268 53.050 -0.393 0.000 0.909 175 N CB 0.124 38.148 38.487 -0.772 0.000 1.171 175 N HN 0.269 nan 8.380 nan 0.000 0.492 176 N N 0.479 118.908 118.700 -0.453 0.000 2.462 176 N HA 0.214 4.954 4.740 0.001 0.000 0.242 176 N C -1.546 173.703 175.510 -0.435 0.000 1.010 176 N CA -0.138 52.736 53.050 -0.294 0.000 0.939 176 N CB -0.306 38.055 38.487 -0.211 0.000 1.127 176 N HN 0.239 nan 8.380 nan 0.000 0.509 177 F N 2.699 122.542 119.950 -0.179 0.000 2.422 177 F HA 0.427 4.954 4.527 0.001 0.000 0.333 177 F C 0.850 176.558 175.800 -0.153 0.000 1.095 177 F CA -1.079 56.810 58.000 -0.185 0.000 1.038 177 F CB 0.900 39.790 39.000 -0.184 0.000 1.156 177 F HN 0.279 nan 8.300 nan 0.000 0.483 178 I N 2.677 123.251 120.570 0.006 0.000 2.634 178 I HA 0.426 4.597 4.170 0.001 0.000 0.284 178 I C 1.022 177.124 176.117 -0.026 0.000 1.124 178 I CA 0.769 62.043 61.300 -0.043 0.000 1.417 178 I CB 0.288 38.229 38.000 -0.098 0.000 1.396 178 I HN 0.812 nan 8.210 nan 0.000 0.571 179 G N 6.114 114.895 108.800 -0.032 0.000 2.698 179 G HA2 -0.442 3.518 3.960 0.001 0.000 0.337 179 G HA3 -0.442 3.518 3.960 0.001 0.000 0.337 179 G C 0.613 175.488 174.900 -0.043 0.000 1.286 179 G CA 0.914 45.993 45.100 -0.035 0.000 1.000 179 G HN 1.171 nan 8.290 nan 0.000 0.547 180 N N 1.196 119.856 118.700 -0.067 0.000 2.238 180 N HA 0.158 4.899 4.740 0.001 0.000 0.222 180 N C 1.812 177.252 175.510 -0.116 0.000 1.133 180 N CA 1.337 54.332 53.050 -0.092 0.000 0.854 180 N CB 0.112 38.538 38.487 -0.102 0.000 1.041 180 N HN 0.907 nan 8.380 nan 0.000 0.510 181 S N 0.694 116.353 115.700 -0.067 0.000 2.400 181 S HA -0.229 4.242 4.470 0.001 0.000 0.232 181 S C 1.760 176.305 174.600 -0.092 0.000 1.025 181 S CA 0.918 59.125 58.200 0.011 0.000 0.993 181 S CB -0.308 62.917 63.200 0.041 0.000 0.808 181 S HN 0.407 nan 8.310 nan 0.000 0.478 182 K N 0.998 121.228 120.400 -0.284 0.000 2.057 182 K HA -0.033 4.287 4.320 0.001 0.000 0.206 182 K C 2.312 178.729 176.600 -0.305 0.000 1.050 182 K CA 1.441 57.386 56.287 -0.570 0.000 0.935 182 K CB -0.378 31.695 32.500 -0.712 0.000 0.715 182 K HN 0.424 nan 8.250 nan 0.000 0.439 183 S N 1.186 116.760 115.700 -0.211 0.000 2.368 183 S HA -0.176 4.294 4.470 0.001 0.000 0.225 183 S C 1.849 176.350 174.600 -0.166 0.000 1.030 183 S CA 1.345 59.452 58.200 -0.155 0.000 0.999 183 S CB -0.210 62.912 63.200 -0.130 0.000 0.844 183 S HN 0.392 nan 8.310 nan 0.000 0.459 184 Q N 0.261 119.889 119.800 -0.288 0.000 2.096 184 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 184 Q C 2.257 178.065 176.000 -0.320 0.000 0.982 184 Q CA 1.203 56.626 55.803 -0.633 0.000 0.850 184 Q CB -0.354 27.620 28.738 -1.273 0.000 0.901 184 Q HN 0.380 nan 8.270 nan 0.000 0.422 185 L N 0.572 121.798 121.223 0.006 0.000 2.017 185 L HA -0.150 4.190 4.340 0.001 0.000 0.208 185 L C 1.886 178.799 176.870 0.072 0.000 1.073 185 L CA 1.609 56.572 54.840 0.205 0.000 0.745 185 L CB -0.435 41.718 42.059 0.156 0.000 0.894 185 L HN 0.193 nan 8.230 nan 0.000 0.432 186 L N -1.668 119.545 121.223 -0.017 0.000 2.046 186 L HA -0.259 4.081 4.340 0.001 0.000 0.208 186 L C 2.563 179.433 176.870 0.000 0.000 1.077 186 L CA 1.782 56.605 54.840 -0.029 0.000 0.747 186 L CB -0.986 41.035 42.059 -0.063 0.000 0.896 186 L HN 0.376 nan 8.230 nan 0.000 0.432 187 Y N 0.974 121.223 120.300 -0.084 0.000 2.114 187 Y HA -0.355 4.195 4.550 0.001 0.000 0.282 187 Y C 2.505 178.404 175.900 -0.002 0.000 1.165 187 Y CA 1.631 59.699 58.100 -0.053 0.000 1.148 187 Y CB -0.295 38.119 38.460 -0.076 0.000 0.972 187 Y HN 0.107 nan 8.280 nan 0.000 0.504 188 A N 0.491 123.394 122.820 0.138 0.000 1.902 188 A HA -0.163 4.157 4.320 0.001 0.000 0.217 188 A C 2.278 179.810 177.584 -0.087 0.000 1.181 188 A CA 1.862 53.939 52.037 0.067 0.000 0.623 188 A CB -1.200 17.944 19.000 0.240 0.000 0.818 188 A HN 0.584 nan 8.150 nan 0.000 0.443 189 L N -1.313 119.876 121.223 -0.055 0.000 2.079 189 L HA -0.190 4.150 4.340 0.001 0.000 0.210 189 L C 2.904 179.704 176.870 -0.118 0.000 1.081 189 L CA 1.153 55.947 54.840 -0.078 0.000 0.752 189 L CB -0.555 41.472 42.059 -0.053 0.000 0.896 189 L HN 0.306 nan 8.230 nan 0.000 0.433 190 R N 0.355 120.756 120.500 -0.164 0.000 2.055 190 R HA -0.098 4.243 4.340 0.001 0.000 0.228 190 R C 2.639 178.798 176.300 -0.235 0.000 1.143 190 R CA 1.869 57.853 56.100 -0.192 0.000 0.945 190 R CB -0.687 29.482 30.300 -0.218 0.000 0.841 190 R HN 0.471 nan 8.270 nan 0.000 0.429 191 S N 0.439 115.914 115.700 -0.375 0.000 2.419 191 S HA -0.052 4.419 4.470 0.001 0.000 0.233 191 S C 1.987 176.475 174.600 -0.187 0.000 1.016 191 S CA 0.818 58.816 58.200 -0.337 0.000 0.974 191 S CB -0.320 62.569 63.200 -0.519 0.000 0.786 191 S HN 0.273 nan 8.310 nan 0.000 0.492 192 L N -0.248 120.872 121.223 -0.171 0.000 2.591 192 L HA 0.304 4.645 4.340 0.001 0.000 0.228 192 L C 0.331 177.146 176.870 -0.093 0.000 1.133 192 L CA -0.126 54.636 54.840 -0.130 0.000 0.880 192 L CB -0.358 41.587 42.059 -0.190 0.000 1.033 192 L HN 0.132 nan 8.230 nan 0.000 0.450 193 K N -0.614 119.729 120.400 -0.095 0.000 3.117 193 K HA -0.198 4.123 4.320 0.001 0.000 0.269 193 K C 0.711 177.278 176.600 -0.055 0.000 1.098 193 K CA 0.435 56.681 56.287 -0.068 0.000 0.785 193 K CB -1.927 30.544 32.500 -0.049 0.000 1.242 193 K HN 0.254 nan 8.250 nan 0.000 0.491 194 L N -1.348 119.836 121.223 -0.065 0.000 2.162 194 L HA 0.077 4.418 4.340 0.001 0.000 0.205 194 L C 0.366 177.211 176.870 -0.041 0.000 1.086 194 L CA 0.530 55.340 54.840 -0.049 0.000 0.778 194 L CB 0.093 42.118 42.059 -0.057 0.000 0.928 194 L HN 0.086 nan 8.230 nan 0.000 0.446 195 L N -1.196 119.997 121.223 -0.051 0.000 2.422 195 L HA 0.396 4.737 4.340 0.001 0.000 0.264 195 L C -0.145 176.695 176.870 -0.049 0.000 0.984 195 L CA -0.325 54.490 54.840 -0.043 0.000 0.819 195 L CB 2.028 44.060 42.059 -0.044 0.000 1.330 195 L HN -0.069 nan 8.230 nan 0.000 0.410 196 R N 0.572 121.049 120.500 -0.039 0.000 2.726 196 R HA 0.131 4.472 4.340 0.001 0.000 0.272 196 R C 0.713 176.988 176.300 -0.042 0.000 1.097 196 R CA -0.543 55.534 56.100 -0.040 0.000 1.198 196 R CB 0.518 30.801 30.300 -0.029 0.000 1.114 196 R HN 0.590 nan 8.270 nan 0.000 0.550 197 E N 1.586 121.761 120.200 -0.041 0.000 2.085 197 E HA -0.240 4.111 4.350 0.001 0.000 0.194 197 E C 1.279 177.859 176.600 -0.034 0.000 0.994 197 E CA 2.243 58.620 56.400 -0.040 0.000 0.801 197 E CB -0.140 29.539 29.700 -0.035 0.000 0.743 197 E HN 0.690 nan 8.360 nan 0.000 0.453 198 D N -0.261 120.123 120.400 -0.028 0.000 2.178 198 D HA -0.222 4.418 4.640 0.001 0.000 0.202 198 D C 1.704 177.989 176.300 -0.025 0.000 0.974 198 D CA 1.019 55.005 54.000 -0.024 0.000 0.841 198 D CB -0.348 40.442 40.800 -0.018 0.000 0.953 198 D HN 0.386 nan 8.370 nan 0.000 0.478 199 Q N 0.233 120.017 119.800 -0.026 0.000 2.083 199 Q HA 0.015 4.355 4.340 0.001 0.000 0.198 199 Q C 2.697 178.677 176.000 -0.034 0.000 0.969 199 Q CA 0.708 56.496 55.803 -0.025 0.000 0.838 199 Q CB 0.097 28.822 28.738 -0.022 0.000 0.900 199 Q HN 0.370 nan 8.270 nan 0.000 0.436 200 I N 0.829 121.374 120.570 -0.042 0.000 2.208 200 I HA -0.294 3.876 4.170 0.001 0.000 0.245 200 I C 2.331 178.411 176.117 -0.061 0.000 1.097 200 I CA 0.962 62.230 61.300 -0.052 0.000 1.363 200 I CB -0.238 37.728 38.000 -0.057 0.000 1.051 200 I HN 0.259 nan 8.210 nan 0.000 0.413 201 Q N 0.272 120.040 119.800 -0.053 0.000 2.124 201 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 201 Q C 2.002 177.967 176.000 -0.059 0.000 0.977 201 Q CA 1.422 57.191 55.803 -0.058 0.000 0.850 201 Q CB -0.312 28.401 28.738 -0.041 0.000 0.901 201 Q HN 0.434 nan 8.270 nan 0.000 0.429 202 E N 0.464 120.639 120.200 -0.043 0.000 2.051 202 E HA -0.127 4.223 4.350 0.001 0.000 0.192 202 E C 1.958 178.534 176.600 -0.040 0.000 0.991 202 E CA 1.438 57.818 56.400 -0.033 0.000 0.799 202 E CB -0.203 29.486 29.700 -0.018 0.000 0.748 202 E HN 0.224 nan 8.360 nan 0.000 0.449 203 V N -0.808 119.079 119.914 -0.045 0.000 2.427 203 V HA -0.172 3.948 4.120 0.001 0.000 0.248 203 V C 2.339 178.386 176.094 -0.078 0.000 1.051 203 V CA 1.656 63.931 62.300 -0.042 0.000 1.048 203 V CB -0.722 31.081 31.823 -0.033 0.000 0.666 203 V HN 0.229 nan 8.190 nan 0.000 0.456 204 L N -0.033 121.112 121.223 -0.130 0.000 2.093 204 L HA -0.118 4.223 4.340 0.001 0.000 0.208 204 L C 2.861 179.546 176.870 -0.309 0.000 1.085 204 L CA 2.290 56.974 54.840 -0.261 0.000 0.755 204 L CB -0.601 41.290 42.059 -0.279 0.000 0.904 204 L HN 0.363 nan 8.230 nan 0.000 0.435 205 K N 0.373 120.679 120.400 -0.158 0.000 2.025 205 K HA -0.169 4.152 4.320 0.001 0.000 0.207 205 K C 2.143 178.732 176.600 -0.019 0.000 1.049 205 K CA 1.338 57.581 56.287 -0.072 0.000 0.933 205 K CB -0.088 32.393 32.500 -0.032 0.000 0.714 205 K HN 0.247 nan 8.250 nan 0.000 0.438 206 A N 0.908 123.716 122.820 -0.019 0.000 1.972 206 A HA -0.155 4.165 4.320 0.001 0.000 0.219 206 A C 2.094 179.695 177.584 0.027 0.000 1.169 206 A CA 2.134 54.177 52.037 0.011 0.000 0.635 206 A CB -0.648 18.359 19.000 0.012 0.000 0.810 206 A HN 0.575 nan 8.150 nan 0.000 0.446 207 S N -0.839 114.865 115.700 0.006 0.000 2.387 207 S HA -0.174 4.297 4.470 0.001 0.000 0.226 207 S C 1.680 176.362 174.600 0.138 0.000 1.026 207 S CA 1.218 59.445 58.200 0.045 0.000 0.972 207 S CB -0.959 62.250 63.200 0.014 0.000 0.814 207 S HN 0.769 nan 8.310 nan 0.000 0.477 208 H N 1.334 120.406 119.070 0.004 0.000 2.524 208 H HA 0.181 4.738 4.556 0.001 0.000 0.282 208 H C 1.712 177.041 175.328 0.002 0.000 1.016 208 H CA 0.283 56.331 56.048 -0.000 0.000 1.270 208 H CB 0.024 29.784 29.762 -0.004 0.000 1.394 208 H HN 0.557 nan 8.280 nan 0.000 0.568 209 R N 0.000 120.573 120.500 0.122 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.141 56.100 0.068 0.000 0.921 209 R CB 0.000 30.330 30.300 0.050 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535