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 2bbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.726 32.600 0.210 0.000 1.302 2 K N 0.958 121.436 120.400 0.131 0.000 2.059 2 K HA -0.241 4.080 4.320 0.001 0.000 0.212 2 K C 1.255 177.903 176.600 0.079 0.000 1.050 2 K CA 2.557 58.896 56.287 0.086 0.000 0.927 2 K CB 0.175 32.709 32.500 0.057 0.000 0.714 2 K HN 0.628 nan 8.250 nan 0.000 0.447 3 Q N -0.848 119.005 119.800 0.087 0.000 2.119 3 Q HA -0.172 4.169 4.340 0.001 0.000 0.201 3 Q C 1.832 177.900 176.000 0.112 0.000 0.972 3 Q CA 1.688 57.516 55.803 0.042 0.000 0.847 3 Q CB -0.449 28.208 28.738 -0.134 0.000 0.903 3 Q HN 0.428 nan 8.270 nan 0.000 0.433 4 Y N 0.776 121.116 120.300 0.067 0.000 2.114 4 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 4 Y C 1.596 177.482 175.900 -0.023 0.000 1.143 4 Y CA 1.432 59.540 58.100 0.013 0.000 1.135 4 Y CB -0.169 38.299 38.460 0.013 0.000 0.980 4 Y HN 0.033 nan 8.280 nan 0.000 0.499 5 L N -0.171 121.020 121.223 -0.054 0.000 2.141 5 L HA -0.152 4.189 4.340 0.001 0.000 0.209 5 L C 2.225 179.014 176.870 -0.136 0.000 1.094 5 L CA 1.440 56.190 54.840 -0.150 0.000 0.763 5 L CB -0.498 41.555 42.059 -0.009 0.000 0.908 5 L HN 0.252 nan 8.230 nan 0.000 0.437 6 E N 0.128 120.286 120.200 -0.069 0.000 2.107 6 E HA -0.193 4.158 4.350 0.001 0.000 0.191 6 E C 2.276 178.818 176.600 -0.096 0.000 0.982 6 E CA 0.657 57.025 56.400 -0.053 0.000 0.809 6 E CB -0.015 29.682 29.700 -0.005 0.000 0.756 6 E HN 0.371 nan 8.360 nan 0.000 0.459 7 L N 0.658 121.794 121.223 -0.144 0.000 2.012 7 L HA -0.232 4.109 4.340 0.001 0.000 0.210 7 L C 2.310 179.007 176.870 -0.288 0.000 1.073 7 L CA 1.513 56.189 54.840 -0.274 0.000 0.748 7 L CB -0.241 41.630 42.059 -0.313 0.000 0.891 7 L HN 0.323 nan 8.230 nan 0.000 0.431 8 M N -0.758 118.634 119.600 -0.347 0.000 2.082 8 M HA -0.309 4.172 4.480 0.001 0.000 0.258 8 M C 2.220 178.412 176.300 -0.180 0.000 1.069 8 M CA 2.084 57.208 55.300 -0.293 0.000 1.102 8 M CB -0.388 31.999 32.600 -0.355 0.000 1.336 8 M HN 0.290 nan 8.290 nan 0.000 0.404 9 Q N 0.647 120.363 119.800 -0.139 0.000 2.124 9 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 9 Q C 1.808 177.771 176.000 -0.062 0.000 0.977 9 Q CA 1.730 57.487 55.803 -0.077 0.000 0.850 9 Q CB -0.199 28.511 28.738 -0.047 0.000 0.901 9 Q HN 0.353 nan 8.270 nan 0.000 0.429 10 K N -0.725 119.625 120.400 -0.083 0.000 2.097 10 K HA -0.097 4.224 4.320 0.001 0.000 0.205 10 K C 1.881 178.444 176.600 -0.062 0.000 1.050 10 K CA 1.308 57.557 56.287 -0.064 0.000 0.938 10 K CB -0.190 32.259 32.500 -0.085 0.000 0.718 10 K HN 0.250 nan 8.250 nan 0.000 0.442 11 V N 0.953 120.814 119.914 -0.090 0.000 2.548 11 V HA -0.137 3.984 4.120 0.001 0.000 0.249 11 V C 1.903 177.979 176.094 -0.030 0.000 1.055 11 V CA 1.200 63.466 62.300 -0.056 0.000 1.065 11 V CB -0.203 31.580 31.823 -0.067 0.000 0.681 11 V HN 0.299 nan 8.190 nan 0.000 0.462 12 L N 0.201 121.403 121.223 -0.036 0.000 2.083 12 L HA -0.127 4.214 4.340 0.001 0.000 0.209 12 L C 2.377 179.256 176.870 0.015 0.000 1.083 12 L CA 2.046 56.885 54.840 -0.003 0.000 0.752 12 L CB -0.673 41.387 42.059 0.003 0.000 0.899 12 L HN 0.348 nan 8.230 nan 0.000 0.433 13 D N -0.562 119.841 120.400 0.005 0.000 2.249 13 D HA -0.082 4.559 4.640 0.001 0.000 0.205 13 D C 1.482 177.788 176.300 0.011 0.000 0.962 13 D CA 0.951 54.958 54.000 0.011 0.000 0.860 13 D CB 0.233 41.037 40.800 0.007 0.000 0.955 13 D HN 0.381 nan 8.370 nan 0.000 0.505 14 E N -0.182 120.023 120.200 0.008 0.000 2.630 14 E HA 0.239 4.590 4.350 0.001 0.000 0.218 14 E C 0.666 177.277 176.600 0.018 0.000 0.977 14 E CA -0.302 56.107 56.400 0.015 0.000 1.038 14 E CB 1.382 31.094 29.700 0.019 0.000 1.051 14 E HN -0.008 nan 8.360 nan 0.000 0.487 15 G N 0.949 109.757 108.800 0.013 0.000 2.442 15 G HA2 0.208 4.169 3.960 0.001 0.000 0.249 15 G HA3 0.208 4.169 3.960 0.001 0.000 0.249 15 G C -0.069 174.840 174.900 0.016 0.000 1.263 15 G CA -0.012 45.098 45.100 0.017 0.000 0.846 15 G HN -0.099 nan 8.290 nan 0.000 0.555 16 T N 1.643 116.207 114.554 0.016 0.000 2.829 16 T HA 0.296 4.647 4.350 0.001 0.000 0.282 16 T C 0.216 174.917 174.700 0.000 0.000 0.990 16 T CA -0.302 61.803 62.100 0.008 0.000 1.028 16 T CB 1.660 70.530 68.868 0.004 0.000 0.951 16 T HN 0.558 nan 8.240 nan 0.000 0.460 17 Q N 2.221 122.020 119.800 -0.002 0.000 2.297 17 Q HA 0.259 4.599 4.340 0.001 0.000 0.267 17 Q C -0.571 175.420 176.000 -0.015 0.000 1.006 17 Q CA 0.394 56.192 55.803 -0.007 0.000 0.896 17 Q CB 0.416 29.153 28.738 -0.001 0.000 1.186 17 Q HN 0.433 nan 8.270 nan 0.000 0.392 18 K N 2.659 123.042 120.400 -0.027 0.000 2.469 18 K HA 0.398 4.719 4.320 0.001 0.000 0.254 18 K C -0.923 175.658 176.600 -0.032 0.000 0.939 18 K CA -0.937 55.329 56.287 -0.034 0.000 0.812 18 K CB 1.475 33.943 32.500 -0.052 0.000 1.301 18 K HN 0.603 nan 8.250 nan 0.000 0.433 19 N N 1.810 120.499 118.700 -0.018 0.000 2.408 19 N HA 0.225 4.966 4.740 0.001 0.000 0.260 19 N C -0.844 174.661 175.510 -0.009 0.000 1.242 19 N CA -0.016 53.032 53.050 -0.003 0.000 0.959 19 N CB 0.716 39.206 38.487 0.006 0.000 1.201 19 N HN 0.679 nan 8.380 nan 0.000 0.511 20 D N -2.026 118.384 120.400 0.017 0.000 2.677 20 D HA 0.107 4.748 4.640 0.001 0.000 0.298 20 D C 0.488 176.824 176.300 0.060 0.000 1.250 20 D CA -0.612 53.402 54.000 0.024 0.000 0.888 20 D CB 1.450 42.260 40.800 0.017 0.000 1.397 20 D HN 0.370 nan 8.370 nan 0.000 0.461 21 R N -0.447 120.099 120.500 0.077 0.000 2.117 21 R HA -0.150 4.191 4.340 0.001 0.000 0.243 21 R C 1.686 178.045 176.300 0.099 0.000 1.143 21 R CA 2.481 58.636 56.100 0.091 0.000 0.968 21 R CB -0.616 29.752 30.300 0.113 0.000 0.863 21 R HN 0.655 nan 8.270 nan 0.000 0.444 22 T N -3.322 111.305 114.554 0.121 0.000 3.148 22 T HA 0.144 4.494 4.350 0.001 0.000 0.253 22 T C 1.246 175.989 174.700 0.071 0.000 1.134 22 T CA 0.646 62.806 62.100 0.100 0.000 1.051 22 T CB 0.250 69.176 68.868 0.095 0.000 0.959 22 T HN 0.474 nan 8.240 nan 0.000 0.525 23 G N 0.622 109.465 108.800 0.072 0.000 2.166 23 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 23 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 23 G C 0.803 175.737 174.900 0.056 0.000 0.986 23 G CA 0.773 45.905 45.100 0.053 0.000 0.683 23 G HN 0.584 nan 8.290 nan 0.000 0.527 24 T N -0.240 114.367 114.554 0.089 0.000 2.976 24 T HA 0.437 4.788 4.350 0.001 0.000 0.257 24 T C 1.593 176.360 174.700 0.111 0.000 1.051 24 T CA 1.530 63.689 62.100 0.099 0.000 1.141 24 T CB 0.032 68.974 68.868 0.124 0.000 0.881 24 T HN 2.176 nan 8.240 nan 0.000 0.461 25 G N 1.769 110.637 108.800 0.113 0.000 2.895 25 G HA2 0.114 4.074 3.960 0.001 0.000 0.686 25 G HA3 0.114 4.074 3.960 0.001 0.000 0.686 25 G C -0.241 174.671 174.900 0.021 0.000 1.108 25 G CA -0.565 44.564 45.100 0.049 0.000 0.761 25 G HN 0.723 nan 8.290 nan 0.000 0.611 26 T N -0.406 114.103 114.554 -0.074 0.000 2.916 26 T HA 0.804 5.155 4.350 0.001 0.000 0.292 26 T C -0.055 174.603 174.700 -0.070 0.000 1.064 26 T CA -1.074 60.932 62.100 -0.157 0.000 1.011 26 T CB 2.264 70.922 68.868 -0.350 0.000 1.152 26 T HN 0.961 nan 8.240 nan 0.000 0.510 27 L N 2.578 123.775 121.223 -0.042 0.000 2.296 27 L HA 0.641 4.982 4.340 0.001 0.000 0.286 27 L C -0.037 176.839 176.870 0.010 0.000 1.023 27 L CA -0.582 54.252 54.840 -0.010 0.000 0.812 27 L CB 1.592 43.653 42.059 0.003 0.000 1.223 27 L HN 1.103 nan 8.230 nan 0.000 0.421 28 S N 4.300 120.014 115.700 0.022 0.000 2.569 28 S HA 0.746 5.216 4.470 0.001 0.000 0.280 28 S C -0.624 174.020 174.600 0.073 0.000 1.111 28 S CA -0.876 57.364 58.200 0.067 0.000 0.887 28 S CB 2.297 65.552 63.200 0.091 0.000 1.095 28 S HN 0.522 nan 8.310 nan 0.000 0.476 29 I N -1.193 119.434 120.570 0.094 0.000 2.863 29 I HA 0.812 4.983 4.170 0.001 0.000 0.311 29 I C -1.287 174.954 176.117 0.207 0.000 1.026 29 I CA -1.210 60.159 61.300 0.115 0.000 1.077 29 I CB 1.484 39.525 38.000 0.067 0.000 1.262 29 I HN 0.631 nan 8.210 nan 0.000 0.461 30 F N 2.449 122.423 119.950 0.041 0.000 2.460 30 F HA 0.737 5.265 4.527 0.001 0.000 0.341 30 F C 0.244 176.073 175.800 0.047 0.000 1.130 30 F CA -0.205 57.820 58.000 0.042 0.000 0.962 30 F CB 1.183 40.201 39.000 0.030 0.000 1.171 30 F HN 0.934 nan 8.300 nan 0.000 0.436 31 G N 5.332 113.924 108.800 -0.347 0.000 3.436 31 G HA2 0.075 4.036 3.960 0.001 0.000 0.685 31 G HA3 0.075 4.036 3.960 0.001 0.000 0.685 31 G C -1.644 173.250 174.900 -0.011 0.000 1.039 31 G CA -0.365 44.561 45.100 -0.291 0.000 0.879 31 G HN 1.213 nan 8.290 nan 0.000 0.478 32 H N 1.507 120.490 119.070 -0.146 0.000 3.094 32 H HA 0.649 5.206 4.556 0.001 0.000 0.346 32 H C -1.337 173.962 175.328 -0.049 0.000 1.238 32 H CA -0.468 55.565 56.048 -0.026 0.000 1.209 32 H CB 2.322 32.156 29.762 0.119 0.000 1.911 32 H HN 0.752 nan 8.280 nan 0.000 0.540 33 Q N 4.301 123.792 119.800 -0.514 0.000 2.359 33 Q HA 0.527 4.868 4.340 0.001 0.000 0.274 33 Q C -1.398 174.362 176.000 -0.400 0.000 1.074 33 Q CA -0.894 54.714 55.803 -0.325 0.000 0.810 33 Q CB 2.555 31.137 28.738 -0.260 0.000 1.342 33 Q HN 0.662 nan 8.270 nan 0.000 0.427 34 M N 1.161 120.677 119.600 -0.139 0.000 2.531 34 M HA 0.640 5.121 4.480 0.001 0.000 0.286 34 M C -1.591 174.541 176.300 -0.279 0.000 1.232 34 M CA -1.002 54.171 55.300 -0.211 0.000 0.877 34 M CB 2.724 35.242 32.600 -0.137 0.000 1.726 34 M HN 0.550 nan 8.290 nan 0.000 0.463 35 R N 1.673 121.928 120.500 -0.408 0.000 2.534 35 R HA 0.733 5.073 4.340 0.001 0.000 0.301 35 R C -2.233 173.764 176.300 -0.504 0.000 0.961 35 R CA -0.380 55.522 56.100 -0.331 0.000 0.871 35 R CB 1.623 31.803 30.300 -0.200 0.000 1.170 35 R HN 0.762 nan 8.270 nan 0.000 0.446 36 F N 2.635 122.592 119.950 0.012 0.000 2.426 36 F HA 0.310 4.838 4.527 0.001 0.000 0.348 36 F C 0.430 176.265 175.800 0.059 0.000 1.124 36 F CA -0.697 57.334 58.000 0.052 0.000 1.008 36 F CB 1.644 40.704 39.000 0.101 0.000 1.139 36 F HN 0.480 nan 8.300 nan 0.000 0.452 37 N N 4.434 123.230 118.700 0.159 0.000 2.408 37 N HA 0.216 4.957 4.740 0.001 0.000 0.257 37 N C 0.602 176.204 175.510 0.154 0.000 1.064 37 N CA -0.347 52.780 53.050 0.128 0.000 0.952 37 N CB 0.746 39.278 38.487 0.076 0.000 1.093 37 N HN 0.743 nan 8.380 nan 0.000 0.490 38 L N 2.668 123.981 121.223 0.151 0.000 2.551 38 L HA -0.057 4.284 4.340 0.001 0.000 0.228 38 L C 2.090 179.051 176.870 0.151 0.000 1.153 38 L CA 0.361 55.294 54.840 0.156 0.000 0.851 38 L CB -0.222 41.910 42.059 0.122 0.000 0.959 38 L HN 0.675 nan 8.230 nan 0.000 0.451 39 Q N -0.168 119.700 119.800 0.113 0.000 2.378 39 Q HA -0.114 4.226 4.340 0.001 0.000 0.205 39 Q C 0.902 176.965 176.000 0.105 0.000 0.954 39 Q CA 0.787 56.652 55.803 0.104 0.000 0.901 39 Q CB 0.096 28.879 28.738 0.076 0.000 0.981 39 Q HN 0.526 nan 8.270 nan 0.000 0.483 40 D N 0.160 120.624 120.400 0.107 0.000 2.347 40 D HA 0.100 4.740 4.640 0.001 0.000 0.215 40 D C 0.820 177.186 176.300 0.109 0.000 0.976 40 D CA 0.774 54.833 54.000 0.098 0.000 0.884 40 D CB 0.626 41.482 40.800 0.094 0.000 0.915 40 D HN 0.268 nan 8.370 nan 0.000 0.526 41 G N -0.001 108.879 108.800 0.134 0.000 2.339 41 G HA2 -0.013 3.948 3.960 0.001 0.000 0.381 41 G HA3 -0.013 3.948 3.960 0.001 0.000 0.381 41 G C -1.492 173.505 174.900 0.161 0.000 1.400 41 G CA -1.136 44.051 45.100 0.144 0.000 1.002 41 G HN -0.002 nan 8.290 nan 0.000 0.633 42 F N 3.180 123.130 119.950 -0.000 0.000 2.504 42 F HA 0.522 5.049 4.527 0.001 0.000 0.369 42 F C -1.103 174.645 175.800 -0.088 0.000 1.082 42 F CA -2.081 55.881 58.000 -0.062 0.000 1.216 42 F CB 1.273 40.175 39.000 -0.164 0.000 1.108 42 F HN 0.192 nan 8.300 nan 0.000 0.554 43 P HA 0.032 nan 4.420 nan 0.000 0.235 43 P C -0.843 176.099 177.300 -0.596 0.000 1.765 43 P CA 0.052 62.800 63.100 -0.587 0.000 1.034 43 P CB 0.061 31.305 31.700 -0.760 0.000 1.984 44 L N 3.841 124.861 121.223 -0.338 0.000 2.296 44 L HA 0.268 4.609 4.340 0.001 0.000 0.286 44 L C 0.163 176.948 176.870 -0.141 0.000 1.023 44 L CA -1.013 53.665 54.840 -0.271 0.000 0.812 44 L CB 1.633 43.538 42.059 -0.256 0.000 1.223 44 L HN 0.016 nan 8.230 nan 0.000 0.421 45 V N 2.468 122.277 119.914 -0.175 0.000 2.763 45 V HA 0.273 4.393 4.120 0.001 0.000 0.306 45 V C 1.032 177.214 176.094 0.146 0.000 1.059 45 V CA 0.659 62.909 62.300 -0.084 0.000 1.138 45 V CB 0.583 32.249 31.823 -0.261 0.000 0.940 45 V HN 1.007 nan 8.190 nan 0.000 0.489 46 T N -0.446 114.206 114.554 0.162 0.000 3.022 46 T HA 0.006 4.357 4.350 0.001 0.000 0.250 46 T C 1.231 176.043 174.700 0.187 0.000 1.060 46 T CA 0.626 62.836 62.100 0.183 0.000 1.013 46 T CB -0.451 68.511 68.868 0.157 0.000 0.982 46 T HN 1.026 nan 8.240 nan 0.000 0.508 47 T N 0.182 114.828 114.554 0.154 0.000 3.129 47 T HA 0.265 4.615 4.350 0.001 0.000 0.251 47 T C 0.326 175.066 174.700 0.066 0.000 1.117 47 T CA -0.386 61.782 62.100 0.114 0.000 1.034 47 T CB -0.504 68.371 68.868 0.012 0.000 0.968 47 T HN 0.783 nan 8.240 nan 0.000 0.526 48 K N -0.077 120.367 120.400 0.075 0.000 2.551 48 K HA 0.479 4.800 4.320 0.001 0.000 0.269 48 K C -1.189 175.448 176.600 0.062 0.000 0.949 48 K CA -1.201 55.120 56.287 0.057 0.000 0.849 48 K CB 1.690 34.192 32.500 0.003 0.000 1.411 48 K HN -0.074 nan 8.250 nan 0.000 0.432 49 R N 1.928 122.463 120.500 0.058 0.000 2.370 49 R HA 0.202 4.542 4.340 0.001 0.000 0.309 49 R C -1.036 175.354 176.300 0.150 0.000 1.059 49 R CA -0.225 55.926 56.100 0.085 0.000 0.981 49 R CB 0.127 30.456 30.300 0.048 0.000 0.972 49 R HN 0.687 nan 8.270 nan 0.000 0.437 50 C N 3.335 122.779 119.300 0.240 0.000 2.391 50 C HA 0.262 4.723 4.460 0.001 0.000 0.339 50 C C 0.272 175.367 174.990 0.175 0.000 1.205 50 C CA -0.683 58.426 59.018 0.151 0.000 1.937 50 C CB 1.070 28.813 27.740 0.006 0.000 2.341 50 C HN 0.779 nan 8.230 nan 0.000 0.516 51 H N 3.077 122.163 119.070 0.025 0.000 3.008 51 H HA 0.101 4.658 4.556 0.001 0.000 0.268 51 H C 0.725 175.981 175.328 -0.119 0.000 1.323 51 H CA -0.600 55.456 56.048 0.014 0.000 1.401 51 H CB 0.455 30.277 29.762 0.101 0.000 1.556 51 H HN 0.557 nan 8.280 nan 0.000 0.502 52 L N 4.350 125.467 121.223 -0.178 0.000 2.043 52 L HA -0.246 4.095 4.340 0.001 0.000 0.212 52 L C 2.605 179.321 176.870 -0.257 0.000 1.075 52 L CA 1.601 56.283 54.840 -0.264 0.000 0.752 52 L CB -1.013 40.928 42.059 -0.196 0.000 0.891 52 L HN 0.668 nan 8.230 nan 0.000 0.432 53 R N -0.652 119.649 120.500 -0.333 0.000 2.119 53 R HA -0.197 4.144 4.340 0.001 0.000 0.246 53 R C 2.342 178.521 176.300 -0.202 0.000 1.146 53 R CA 2.084 58.034 56.100 -0.250 0.000 0.962 53 R CB 0.024 30.035 30.300 -0.482 0.000 0.863 53 R HN 0.311 nan 8.270 nan 0.000 0.442 54 S N 0.237 115.759 115.700 -0.296 0.000 2.368 54 S HA -0.064 4.406 4.470 0.001 0.000 0.224 54 S C 1.877 176.448 174.600 -0.049 0.000 1.029 54 S CA 1.205 59.402 58.200 -0.005 0.000 0.988 54 S CB -0.123 63.261 63.200 0.306 0.000 0.838 54 S HN 0.291 nan 8.310 nan 0.000 0.462 55 I N 1.267 121.644 120.570 -0.321 0.000 2.226 55 I HA -0.157 4.014 4.170 0.001 0.000 0.245 55 I C 2.013 177.994 176.117 -0.226 0.000 1.100 55 I CA 1.201 62.276 61.300 -0.375 0.000 1.374 55 I CB -0.306 37.355 38.000 -0.564 0.000 1.057 55 I HN 0.248 nan 8.210 nan 0.000 0.413 56 I N -0.396 120.048 120.570 -0.211 0.000 2.286 56 I HA -0.252 3.918 4.170 0.001 0.000 0.245 56 I C 2.564 178.602 176.117 -0.131 0.000 1.104 56 I CA 1.087 62.247 61.300 -0.233 0.000 1.397 56 I CB -0.611 37.260 38.000 -0.215 0.000 1.072 56 I HN 0.290 nan 8.210 nan 0.000 0.417 57 H N 0.477 119.568 119.070 0.035 0.000 2.423 57 H HA -0.162 4.395 4.556 0.002 0.000 0.297 57 H C 2.045 177.445 175.328 0.120 0.000 1.075 57 H CA 1.370 57.489 56.048 0.117 0.000 1.342 57 H CB -0.032 29.717 29.762 -0.022 0.000 1.395 57 H HN 0.439 nan 8.280 nan 0.000 0.530 58 E N 0.776 121.025 120.200 0.083 0.000 2.077 58 E HA -0.125 4.226 4.350 0.001 0.000 0.193 58 E C 2.370 178.785 176.600 -0.308 0.000 0.989 58 E CA 0.291 56.644 56.400 -0.078 0.000 0.800 58 E CB 0.005 29.662 29.700 -0.071 0.000 0.746 58 E HN 0.311 nan 8.360 nan 0.000 0.452 59 L N 0.504 121.610 121.223 -0.194 0.000 2.012 59 L HA -0.213 4.127 4.340 0.001 0.000 0.210 59 L C 2.433 179.342 176.870 0.066 0.000 1.073 59 L CA 0.937 55.739 54.840 -0.062 0.000 0.748 59 L CB -0.230 41.793 42.059 -0.061 0.000 0.891 59 L HN 0.297 nan 8.230 nan 0.000 0.431 60 L N -1.343 119.937 121.223 0.096 0.000 2.141 60 L HA -0.224 4.117 4.340 0.001 0.000 0.209 60 L C 2.018 178.944 176.870 0.093 0.000 1.094 60 L CA 1.640 56.573 54.840 0.156 0.000 0.763 60 L CB -1.080 41.116 42.059 0.228 0.000 0.908 60 L HN 0.454 nan 8.230 nan 0.000 0.437 61 W N -0.534 120.658 121.300 -0.180 0.000 2.407 61 W HA -0.206 4.454 4.660 -0.000 0.000 0.305 61 W C 2.307 178.760 176.519 -0.110 0.000 1.196 61 W CA 1.071 58.234 57.345 -0.303 0.000 1.311 61 W CB -0.495 28.868 29.460 -0.162 0.000 1.135 61 W HN 0.062 nan 8.180 nan 0.000 0.514 62 F N 0.935 120.823 119.950 -0.102 0.000 2.065 62 F HA -0.231 4.296 4.527 0.001 0.000 0.298 62 F C 2.332 178.022 175.800 -0.184 0.000 1.112 62 F CA 1.611 59.363 58.000 -0.414 0.000 1.212 62 F CB -1.617 37.044 39.000 -0.566 0.000 0.975 62 F HN -0.126 nan 8.300 nan 0.000 0.476 63 L N -0.602 120.792 121.223 0.285 0.000 2.265 63 L HA -0.179 4.161 4.340 0.001 0.000 0.215 63 L C 2.293 179.324 176.870 0.267 0.000 1.117 63 L CA 0.705 55.796 54.840 0.418 0.000 0.782 63 L CB -0.573 41.770 42.059 0.472 0.000 0.914 63 L HN 0.139 nan 8.230 nan 0.000 0.441 64 Q N -0.034 119.812 119.800 0.077 0.000 2.378 64 Q HA -0.006 4.335 4.340 0.001 0.000 0.205 64 Q C 1.718 177.646 176.000 -0.119 0.000 0.954 64 Q CA 0.972 56.747 55.803 -0.047 0.000 0.901 64 Q CB 0.179 28.850 28.738 -0.112 0.000 0.981 64 Q HN 0.582 nan 8.270 nan 0.000 0.483 65 G N 1.299 110.020 108.800 -0.131 0.000 2.141 65 G HA2 -0.223 3.738 3.960 0.001 0.000 0.242 65 G HA3 -0.223 3.738 3.960 0.001 0.000 0.242 65 G C -0.161 174.582 174.900 -0.261 0.000 0.982 65 G CA 0.267 45.270 45.100 -0.162 0.000 0.662 65 G HN 0.352 nan 8.290 nan 0.000 0.527 66 D N 0.403 120.568 120.400 -0.392 0.000 2.304 66 D HA 0.593 5.234 4.640 0.001 0.000 0.247 66 D C 1.542 177.432 176.300 -0.684 0.000 1.089 66 D CA 0.724 54.466 54.000 -0.429 0.000 0.910 66 D CB 1.081 41.683 40.800 -0.331 0.000 1.199 66 D HN 0.347 nan 8.370 nan 0.000 0.426 67 T N -0.336 114.013 114.554 -0.342 0.000 3.275 67 T HA 0.190 4.541 4.350 0.001 0.000 0.298 67 T C 0.216 174.963 174.700 0.079 0.000 0.988 67 T CA -0.757 61.181 62.100 -0.271 0.000 0.936 67 T CB -0.158 68.572 68.868 -0.231 0.000 1.159 67 T HN 0.259 nan 8.240 nan 0.000 0.519 68 N N 1.682 120.529 118.700 0.245 0.000 2.314 68 N HA 0.355 5.095 4.740 0.001 0.000 0.304 68 N C 0.776 176.495 175.510 0.349 0.000 1.073 68 N CA -0.762 52.428 53.050 0.235 0.000 0.822 68 N CB 2.114 40.678 38.487 0.127 0.000 1.280 68 N HN 0.398 nan 8.380 nan 0.000 0.489 69 I N 0.516 121.157 120.570 0.119 0.000 3.684 69 I HA 0.211 4.381 4.170 0.001 0.000 0.304 69 I C 1.530 177.491 176.117 -0.260 0.000 1.278 69 I CA -0.032 61.194 61.300 -0.122 0.000 1.272 69 I CB -0.093 37.765 38.000 -0.237 0.000 1.029 69 I HN 0.373 nan 8.210 nan 0.000 0.458 70 A N 2.102 124.869 122.820 -0.088 0.000 1.884 70 A HA -0.320 4.001 4.320 0.001 0.000 0.219 70 A C 2.273 179.862 177.584 0.008 0.000 1.197 70 A CA 2.298 54.316 52.037 -0.031 0.000 0.637 70 A CB -1.283 17.750 19.000 0.054 0.000 0.827 70 A HN 0.689 nan 8.150 nan 0.000 0.450 71 Y N 0.597 120.880 120.300 -0.027 0.000 2.081 71 Y HA -0.238 4.312 4.550 0.001 0.000 0.280 71 Y C 2.021 177.825 175.900 -0.159 0.000 1.163 71 Y CA 2.142 60.222 58.100 -0.034 0.000 1.135 71 Y CB -0.453 38.063 38.460 0.094 0.000 0.970 71 Y HN 0.230 nan 8.280 nan 0.000 0.498 72 L N -0.862 120.179 121.223 -0.303 0.000 2.131 72 L HA -0.267 4.074 4.340 0.001 0.000 0.210 72 L C 2.383 179.116 176.870 -0.229 0.000 1.092 72 L CA 1.369 55.963 54.840 -0.410 0.000 0.759 72 L CB -0.762 41.020 42.059 -0.461 0.000 0.903 72 L HN 0.322 nan 8.230 nan 0.000 0.435 73 H N 0.173 119.109 119.070 -0.224 0.000 2.395 73 H HA -0.101 4.455 4.556 0.001 0.000 0.299 73 H C 2.154 177.358 175.328 -0.207 0.000 1.070 73 H CA 1.026 56.972 56.048 -0.169 0.000 1.356 73 H CB -0.091 29.616 29.762 -0.092 0.000 1.401 73 H HN 0.382 nan 8.280 nan 0.000 0.524 74 E N 0.152 120.287 120.200 -0.109 0.000 2.209 74 E HA -0.145 4.206 4.350 0.001 0.000 0.196 74 E C 0.726 177.153 176.600 -0.289 0.000 0.993 74 E CA 1.067 57.364 56.400 -0.172 0.000 0.819 74 E CB -0.129 29.466 29.700 -0.174 0.000 0.745 74 E HN 0.516 nan 8.360 nan 0.000 0.477 75 N N 0.585 119.005 118.700 -0.466 0.000 2.279 75 N HA 0.107 4.848 4.740 0.001 0.000 0.226 75 N C -0.829 174.432 175.510 -0.416 0.000 1.126 75 N CA -0.125 52.571 53.050 -0.590 0.000 0.846 75 N CB 0.366 38.140 38.487 -1.189 0.000 1.050 75 N HN 0.065 nan 8.380 nan 0.000 0.502 76 N N 0.305 118.859 118.700 -0.243 0.000 2.725 76 N HA -0.159 4.582 4.740 0.001 0.000 0.251 76 N C -1.363 174.098 175.510 -0.081 0.000 1.031 76 N CA 0.332 53.297 53.050 -0.141 0.000 0.720 76 N CB -0.656 37.764 38.487 -0.112 0.000 0.930 76 N HN -0.002 nan 8.380 nan 0.000 0.543 77 V N 0.865 120.732 119.914 -0.078 0.000 2.487 77 V HA 0.329 4.450 4.120 0.001 0.000 0.298 77 V C 1.076 177.208 176.094 0.062 0.000 1.028 77 V CA -0.124 62.172 62.300 -0.006 0.000 0.860 77 V CB 1.809 33.587 31.823 -0.076 0.000 0.991 77 V HN 0.380 nan 8.190 nan 0.000 0.427 78 T N 0.353 114.960 114.554 0.087 0.000 3.132 78 T HA 0.161 4.512 4.350 0.001 0.000 0.274 78 T C 1.386 176.154 174.700 0.112 0.000 1.011 78 T CA 0.354 62.523 62.100 0.115 0.000 0.899 78 T CB -0.296 68.608 68.868 0.060 0.000 1.089 78 T HN 0.590 nan 8.240 nan 0.000 0.543 79 I N -3.178 117.443 120.570 0.086 0.000 2.530 79 I HA 0.135 4.306 4.170 0.001 0.000 0.257 79 I C 1.382 177.488 176.117 -0.018 0.000 1.179 79 I CA 0.926 62.214 61.300 -0.019 0.000 1.440 79 I CB -0.471 37.474 38.000 -0.092 0.000 1.087 79 I HN 0.214 nan 8.210 nan 0.000 0.440 80 W N 1.188 122.614 121.300 0.211 0.000 2.991 80 W HA 0.215 4.875 4.660 0.001 0.000 0.391 80 W C 1.321 178.048 176.519 0.347 0.000 1.054 80 W CA -0.538 57.035 57.345 0.380 0.000 1.856 80 W CB 0.264 29.847 29.460 0.205 0.000 1.132 80 W HN 0.007 nan 8.180 nan 0.000 0.601 81 D N 0.607 121.204 120.400 0.328 0.000 2.144 81 D HA -0.168 4.472 4.640 0.001 0.000 0.199 81 D C 1.407 177.700 176.300 -0.011 0.000 0.984 81 D CA 1.388 55.490 54.000 0.170 0.000 0.834 81 D CB -0.096 40.773 40.800 0.115 0.000 0.955 81 D HN 0.200 nan 8.370 nan 0.000 0.465 82 E N -0.816 119.170 120.200 -0.357 0.000 2.478 82 E HA -0.072 4.279 4.350 0.001 0.000 0.198 82 E C 1.149 177.246 176.600 -0.838 0.000 1.046 82 E CA 0.387 56.340 56.400 -0.745 0.000 0.870 82 E CB -0.020 28.978 29.700 -1.169 0.000 0.818 82 E HN 0.475 nan 8.360 nan 0.000 0.527 83 W N -0.287 121.123 121.300 0.182 0.000 2.975 83 W HA 0.466 5.127 4.660 0.002 0.000 0.316 83 W C 0.472 177.097 176.519 0.175 0.000 1.131 83 W CA -0.431 57.037 57.345 0.205 0.000 1.624 83 W CB 0.040 29.701 29.460 0.336 0.000 1.038 83 W HN -0.095 nan 8.180 nan 0.000 0.571 84 A N 2.283 125.266 122.820 0.271 0.000 2.340 84 A HA 0.295 4.616 4.320 0.001 0.000 0.268 84 A C 0.327 177.976 177.584 0.109 0.000 1.100 84 A CA -0.157 51.996 52.037 0.193 0.000 0.803 84 A CB 0.319 19.417 19.000 0.164 0.000 1.043 84 A HN 0.149 nan 8.150 nan 0.000 0.488 85 D N 0.934 121.387 120.400 0.088 0.000 2.398 85 D HA 0.143 4.784 4.640 0.001 0.000 0.264 85 D C 0.533 176.860 176.300 0.045 0.000 1.263 85 D CA 0.025 54.059 54.000 0.057 0.000 1.037 85 D CB 0.024 40.852 40.800 0.048 0.000 1.101 85 D HN 0.451 nan 8.370 nan 0.000 0.551 86 E N -1.080 119.140 120.200 0.033 0.000 2.265 86 E HA -0.108 4.243 4.350 0.001 0.000 0.196 86 E C 0.937 177.557 176.600 0.033 0.000 0.996 86 E CA 1.140 57.557 56.400 0.029 0.000 0.832 86 E CB -0.594 29.119 29.700 0.021 0.000 0.756 86 E HN 0.519 nan 8.360 nan 0.000 0.491 87 N N -0.675 118.045 118.700 0.033 0.000 2.280 87 N HA 0.166 4.907 4.740 0.001 0.000 0.192 87 N C 0.667 176.199 175.510 0.037 0.000 1.109 87 N CA 0.266 53.336 53.050 0.033 0.000 0.855 87 N CB 0.943 39.446 38.487 0.026 0.000 0.974 87 N HN 0.255 nan 8.380 nan 0.000 0.482 88 G N 0.780 109.605 108.800 0.043 0.000 2.179 88 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 88 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 88 G C -0.582 174.359 174.900 0.067 0.000 0.977 88 G CA -0.188 44.935 45.100 0.040 0.000 0.641 88 G HN 0.281 nan 8.290 nan 0.000 0.533 89 D N -0.177 120.260 120.400 0.062 0.000 2.302 89 D HA 0.480 5.121 4.640 0.001 0.000 0.248 89 D C 1.402 177.748 176.300 0.077 0.000 1.094 89 D CA -0.225 53.810 54.000 0.059 0.000 0.897 89 D CB 1.500 42.318 40.800 0.031 0.000 1.200 89 D HN 0.146 nan 8.370 nan 0.000 0.429 90 L N 1.002 122.262 121.223 0.061 0.000 2.664 90 L HA 0.241 4.582 4.340 0.001 0.000 0.233 90 L C 1.176 178.037 176.870 -0.014 0.000 1.113 90 L CA 0.139 55.014 54.840 0.058 0.000 0.896 90 L CB 0.181 42.261 42.059 0.035 0.000 1.163 90 L HN 0.666 nan 8.230 nan 0.000 0.497 91 G N 0.699 109.473 108.800 -0.044 0.000 2.631 91 G HA2 -0.148 3.813 3.960 0.001 0.000 0.504 91 G HA3 -0.148 3.813 3.960 0.001 0.000 0.504 91 G C -2.756 172.059 174.900 -0.142 0.000 1.306 91 G CA -0.942 44.108 45.100 -0.083 0.000 0.897 91 G HN -0.106 nan 8.290 nan 0.000 0.520 92 P HA 0.338 nan 4.420 nan 0.000 0.225 92 P C 1.051 178.186 177.300 -0.276 0.000 1.768 92 P CA 0.287 63.266 63.100 -0.202 0.000 0.943 92 P CB -0.193 31.394 31.700 -0.188 0.000 1.936 93 V N -1.970 117.745 119.914 -0.332 0.000 4.089 93 V HA 0.067 4.188 4.120 0.001 0.000 0.267 93 V C 1.475 177.259 176.094 -0.516 0.000 0.997 93 V CA -0.060 61.937 62.300 -0.505 0.000 0.788 93 V CB -1.097 30.376 31.823 -0.582 0.000 1.175 93 V HN 0.073 nan 8.190 nan 0.000 0.383 94 Y N 1.466 121.480 120.300 -0.477 0.000 2.002 94 Y HA -0.144 4.407 4.550 0.002 0.000 0.268 94 Y C 2.860 178.247 175.900 -0.855 0.000 1.177 94 Y CA 2.483 60.126 58.100 -0.763 0.000 1.111 94 Y CB -1.774 35.873 38.460 -1.355 0.000 0.952 94 Y HN 0.698 nan 8.280 nan 0.000 0.491 95 G N -0.097 108.338 108.800 -0.609 0.000 2.513 95 G HA2 -0.346 3.615 3.960 0.001 0.000 0.219 95 G HA3 -0.346 3.615 3.960 0.001 0.000 0.219 95 G C 1.784 176.563 174.900 -0.201 0.000 1.160 95 G CA 1.454 46.298 45.100 -0.426 0.000 0.767 95 G HN 0.261 nan 8.290 nan 0.000 0.571 96 K N -0.214 120.066 120.400 -0.200 0.000 2.062 96 K HA -0.051 4.270 4.320 0.001 0.000 0.205 96 K C 2.618 179.231 176.600 0.021 0.000 1.051 96 K CA 1.053 57.282 56.287 -0.097 0.000 0.941 96 K CB -0.177 32.241 32.500 -0.137 0.000 0.719 96 K HN 0.217 nan 8.250 nan 0.000 0.440 97 Q N -0.517 119.307 119.800 0.040 0.000 2.079 97 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 97 Q C 1.991 178.258 176.000 0.446 0.000 0.974 97 Q CA 1.132 57.067 55.803 0.220 0.000 0.840 97 Q CB -0.463 28.407 28.738 0.220 0.000 0.898 97 Q HN 0.361 nan 8.270 nan 0.000 0.430 98 W N 1.259 122.639 121.300 0.133 0.000 2.358 98 W HA -0.104 4.558 4.660 0.002 0.000 0.303 98 W C 1.971 178.575 176.519 0.141 0.000 1.208 98 W CA 0.828 58.267 57.345 0.157 0.000 1.274 98 W CB -0.262 29.302 29.460 0.173 0.000 1.138 98 W HN 0.142 nan 8.180 nan 0.000 0.515 99 R N -1.184 119.511 120.500 0.325 0.000 2.282 99 R HA 0.367 4.708 4.340 0.001 0.000 0.195 99 R C 0.375 176.760 176.300 0.142 0.000 0.909 99 R CA 0.807 57.019 56.100 0.186 0.000 1.039 99 R CB -0.077 30.262 30.300 0.065 0.000 1.015 99 R HN 0.001 nan 8.270 nan 0.000 0.513 100 A N 0.393 123.321 122.820 0.180 0.000 3.464 100 A HA 0.109 4.430 4.320 0.001 0.000 0.243 100 A C -1.120 176.644 177.584 0.300 0.000 1.100 100 A CA -0.683 51.482 52.037 0.212 0.000 0.957 100 A CB -0.196 18.858 19.000 0.091 0.000 1.340 100 A HN 0.312 nan 8.150 nan 0.000 0.645 101 W N 3.030 124.395 121.300 0.109 0.000 2.505 101 W HA 0.234 4.896 4.660 0.003 0.000 0.332 101 W C -2.977 173.550 176.519 0.013 0.000 1.434 101 W CA -1.169 56.213 57.345 0.062 0.000 1.320 101 W CB 0.525 30.010 29.460 0.041 0.000 1.363 101 W HN 0.294 nan 8.180 nan 0.000 0.565 102 P HA 0.049 nan 4.420 nan 0.000 0.276 102 P C 0.077 177.330 177.300 -0.077 0.000 1.243 102 P CA 0.331 63.282 63.100 -0.248 0.000 0.768 102 P CB 0.805 32.364 31.700 -0.236 0.000 0.856 103 T N 1.329 115.848 114.554 -0.059 0.000 2.862 103 T HA 0.397 4.748 4.350 0.001 0.000 0.276 103 T C -1.592 173.100 174.700 -0.012 0.000 0.974 103 T CA -1.730 60.409 62.100 0.065 0.000 0.966 103 T CB 0.050 68.948 68.868 0.049 0.000 1.072 103 T HN 0.092 nan 8.240 nan 0.000 0.538 104 P HA 0.027 nan 4.420 nan 0.000 0.217 104 P C 0.588 177.882 177.300 -0.011 0.000 1.151 104 P CA 0.843 63.943 63.100 -0.001 0.000 0.828 104 P CB -0.230 31.481 31.700 0.018 0.000 0.788 105 D N -1.071 119.325 120.400 -0.006 0.000 2.395 105 D HA 0.176 4.817 4.640 0.001 0.000 0.250 105 D C 1.218 177.509 176.300 -0.015 0.000 1.203 105 D CA 0.232 54.228 54.000 -0.006 0.000 0.872 105 D CB -1.281 39.520 40.800 0.001 0.000 0.941 105 D HN 0.211 nan 8.370 nan 0.000 0.504 106 G N -0.069 108.709 108.800 -0.038 0.000 2.155 106 G HA2 -0.361 3.599 3.960 0.001 0.000 0.257 106 G HA3 -0.361 3.599 3.960 0.001 0.000 0.257 106 G C 0.402 175.275 174.900 -0.046 0.000 0.983 106 G CA 0.132 45.209 45.100 -0.038 0.000 0.676 106 G HN 0.497 nan 8.290 nan 0.000 0.528 107 R N -0.638 119.817 120.500 -0.075 0.000 2.541 107 R HA 0.717 5.058 4.340 0.001 0.000 0.254 107 R C -0.273 175.892 176.300 -0.224 0.000 1.130 107 R CA -0.687 55.391 56.100 -0.037 0.000 1.152 107 R CB 0.722 31.028 30.300 0.010 0.000 1.222 107 R HN 0.391 nan 8.270 nan 0.000 0.579 108 H N 0.340 119.451 119.070 0.069 0.000 2.771 108 H HA 0.340 4.896 4.556 0.001 0.000 0.361 108 H C -0.773 174.615 175.328 0.100 0.000 1.108 108 H CA -0.639 55.466 56.048 0.095 0.000 1.201 108 H CB 1.924 31.721 29.762 0.058 0.000 1.681 108 H HN 0.194 nan 8.280 nan 0.000 0.534 109 I N 2.512 123.215 120.570 0.221 0.000 2.362 109 I HA 0.021 4.192 4.170 0.001 0.000 0.289 109 I C 0.359 176.569 176.117 0.156 0.000 0.994 109 I CA -0.556 60.828 61.300 0.140 0.000 1.158 109 I CB 1.364 39.399 38.000 0.059 0.000 1.315 109 I HN 0.527 nan 8.210 nan 0.000 0.451 110 D N 6.026 126.498 120.400 0.120 0.000 2.352 110 D HA 0.132 4.773 4.640 0.001 0.000 0.245 110 D C 0.889 177.258 176.300 0.115 0.000 1.224 110 D CA 0.087 54.165 54.000 0.131 0.000 0.879 110 D CB 0.985 41.851 40.800 0.111 0.000 1.057 110 D HN 0.465 nan 8.370 nan 0.000 0.491 111 Q N 2.957 122.827 119.800 0.116 0.000 2.245 111 Q HA -0.045 4.296 4.340 0.001 0.000 0.201 111 Q C 1.563 177.577 176.000 0.023 0.000 0.955 111 Q CA 0.484 56.300 55.803 0.022 0.000 0.870 111 Q CB 0.540 29.250 28.738 -0.046 0.000 0.945 111 Q HN 0.600 nan 8.270 nan 0.000 0.461 112 I N 0.308 120.956 120.570 0.128 0.000 2.286 112 I HA -0.164 4.007 4.170 0.001 0.000 0.245 112 I C 2.025 178.220 176.117 0.130 0.000 1.104 112 I CA 1.382 62.771 61.300 0.147 0.000 1.397 112 I CB -1.130 37.077 38.000 0.345 0.000 1.072 112 I HN 0.150 nan 8.210 nan 0.000 0.417 113 T N 0.646 115.327 114.554 0.212 0.000 2.821 113 T HA -0.119 4.231 4.350 0.001 0.000 0.267 113 T C 1.919 176.654 174.700 0.058 0.000 1.046 113 T CA 1.810 64.007 62.100 0.161 0.000 1.139 113 T CB -0.233 68.770 68.868 0.225 0.000 0.871 113 T HN 0.323 nan 8.240 nan 0.000 0.454 114 T N 1.918 116.495 114.554 0.039 0.000 2.652 114 T HA -0.105 4.246 4.350 0.001 0.000 0.267 114 T C 2.156 176.837 174.700 -0.032 0.000 1.039 114 T CA 1.122 63.219 62.100 -0.004 0.000 1.153 114 T CB -0.667 68.188 68.868 -0.022 0.000 0.863 114 T HN 0.122 nan 8.240 nan 0.000 0.428 115 V N 1.478 121.364 119.914 -0.047 0.000 2.287 115 V HA -0.157 3.964 4.120 0.001 0.000 0.248 115 V C 2.539 178.558 176.094 -0.125 0.000 1.053 115 V CA 1.566 63.817 62.300 -0.081 0.000 1.027 115 V CB -0.690 31.086 31.823 -0.078 0.000 0.646 115 V HN 0.438 nan 8.190 nan 0.000 0.447 116 L N -0.197 120.955 121.223 -0.118 0.000 2.079 116 L HA -0.248 4.093 4.340 0.001 0.000 0.210 116 L C 2.344 179.165 176.870 -0.083 0.000 1.081 116 L CA 2.010 56.776 54.840 -0.123 0.000 0.752 116 L CB -0.667 41.328 42.059 -0.105 0.000 0.896 116 L HN 0.414 nan 8.230 nan 0.000 0.433 117 N N -0.454 118.216 118.700 -0.050 0.000 2.142 117 N HA -0.195 4.546 4.740 0.001 0.000 0.186 117 N C 1.877 177.362 175.510 -0.043 0.000 1.023 117 N CA 1.126 54.154 53.050 -0.036 0.000 0.852 117 N CB 0.025 38.501 38.487 -0.018 0.000 0.998 117 N HN 0.297 nan 8.380 nan 0.000 0.424 118 Q N -0.170 119.601 119.800 -0.048 0.000 2.084 118 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 118 Q C 1.944 177.911 176.000 -0.055 0.000 0.978 118 Q CA 0.951 56.727 55.803 -0.045 0.000 0.844 118 Q CB -0.115 28.600 28.738 -0.039 0.000 0.898 118 Q HN 0.421 nan 8.270 nan 0.000 0.426 119 L N 0.391 121.565 121.223 -0.082 0.000 2.141 119 L HA -0.169 4.172 4.340 0.001 0.000 0.209 119 L C 2.391 179.219 176.870 -0.071 0.000 1.094 119 L CA 1.023 55.809 54.840 -0.091 0.000 0.763 119 L CB -0.249 41.716 42.059 -0.156 0.000 0.908 119 L HN 0.183 nan 8.230 nan 0.000 0.437 120 K N -0.203 120.159 120.400 -0.062 0.000 2.044 120 K HA -0.050 4.271 4.320 0.001 0.000 0.204 120 K C 1.538 178.115 176.600 -0.039 0.000 1.049 120 K CA 1.005 57.264 56.287 -0.048 0.000 0.945 120 K CB 0.135 32.610 32.500 -0.042 0.000 0.724 120 K HN 0.305 nan 8.250 nan 0.000 0.440 121 N N 0.192 118.871 118.700 -0.036 0.000 2.322 121 N HA -0.049 4.692 4.740 0.001 0.000 0.181 121 N C -0.371 175.122 175.510 -0.030 0.000 1.088 121 N CA 0.633 53.665 53.050 -0.029 0.000 0.885 121 N CB 0.695 39.168 38.487 -0.024 0.000 1.013 121 N HN 0.069 nan 8.380 nan 0.000 0.472 122 D N -0.147 120.232 120.400 -0.034 0.000 3.118 122 D HA 0.152 4.793 4.640 0.001 0.000 0.286 122 D C -2.055 174.221 176.300 -0.041 0.000 1.255 122 D CA -1.218 52.762 54.000 -0.034 0.000 0.748 122 D CB 0.925 41.708 40.800 -0.028 0.000 1.332 122 D HN -0.026 nan 8.370 nan 0.000 0.575 123 P HA 0.001 nan 4.420 nan 0.000 0.230 123 P C 0.245 177.492 177.300 -0.088 0.000 1.158 123 P CA 0.556 63.617 63.100 -0.065 0.000 0.769 123 P CB 0.554 32.211 31.700 -0.072 0.000 0.807 124 D N -0.451 119.904 120.400 -0.076 0.000 2.328 124 D HA 0.024 4.665 4.640 0.001 0.000 0.221 124 D C 0.662 176.935 176.300 -0.044 0.000 1.072 124 D CA 0.244 54.194 54.000 -0.084 0.000 0.850 124 D CB 0.144 40.904 40.800 -0.067 0.000 0.922 124 D HN 0.114 nan 8.370 nan 0.000 0.516 125 S N 0.346 116.029 115.700 -0.028 0.000 2.560 125 S HA 0.076 4.547 4.470 0.001 0.000 0.284 125 S C 1.024 175.636 174.600 0.019 0.000 1.327 125 S CA -0.219 57.977 58.200 -0.007 0.000 1.055 125 S CB 0.710 63.905 63.200 -0.008 0.000 0.868 125 S HN 0.062 nan 8.310 nan 0.000 0.506 126 R N 2.518 123.036 120.500 0.029 0.000 2.480 126 R HA 0.262 4.603 4.340 0.001 0.000 0.277 126 R C 0.787 177.110 176.300 0.038 0.000 1.008 126 R CA 0.070 56.204 56.100 0.056 0.000 1.090 126 R CB 0.219 30.551 30.300 0.054 0.000 1.234 126 R HN 0.501 nan 8.270 nan 0.000 0.549 127 R N 0.359 120.869 120.500 0.017 0.000 2.629 127 R HA 0.281 4.622 4.340 0.001 0.000 0.386 127 R C -0.316 175.968 176.300 -0.028 0.000 1.071 127 R CA -0.116 55.978 56.100 -0.010 0.000 1.104 127 R CB 0.666 30.953 30.300 -0.022 0.000 1.370 127 R HN 0.096 nan 8.270 nan 0.000 0.574 128 I N 2.040 122.615 120.570 0.007 0.000 2.224 128 I HA 0.228 4.398 4.170 0.001 0.000 0.293 128 I C -0.288 175.824 176.117 -0.010 0.000 1.155 128 I CA 0.179 61.499 61.300 0.032 0.000 1.297 128 I CB 0.102 38.177 38.000 0.124 0.000 1.487 128 I HN -0.012 nan 8.210 nan 0.000 0.564 129 I N 4.647 125.115 120.570 -0.169 0.000 2.689 129 I HA 0.459 4.630 4.170 0.001 0.000 0.299 129 I C -0.590 175.192 176.117 -0.558 0.000 1.059 129 I CA -0.928 60.115 61.300 -0.428 0.000 1.055 129 I CB 2.796 40.512 38.000 -0.473 0.000 1.243 129 I HN -0.021 nan 8.210 nan 0.000 0.425 130 V N 3.867 123.217 119.914 -0.941 0.000 2.487 130 V HA 0.432 4.553 4.120 0.001 0.000 0.298 130 V C -0.298 175.332 176.094 -0.773 0.000 1.028 130 V CA -0.468 61.280 62.300 -0.920 0.000 0.860 130 V CB 1.769 32.732 31.823 -1.433 0.000 0.991 130 V HN 0.733 nan 8.190 nan 0.000 0.427 131 S N 2.992 118.509 115.700 -0.305 0.000 2.482 131 S HA 0.711 5.182 4.470 0.001 0.000 0.303 131 S C 0.690 175.552 174.600 0.436 0.000 1.091 131 S CA 0.194 58.458 58.200 0.107 0.000 1.057 131 S CB 1.817 65.175 63.200 0.263 0.000 1.031 131 S HN 0.968 nan 8.310 nan 0.000 0.485 132 A N 4.460 127.612 122.820 0.554 0.000 2.308 132 A HA 0.235 4.556 4.320 0.001 0.000 0.217 132 A C 0.529 178.352 177.584 0.399 0.000 1.216 132 A CA -0.426 51.919 52.037 0.512 0.000 0.864 132 A CB -0.007 19.289 19.000 0.493 0.000 0.902 132 A HN 0.860 nan 8.150 nan 0.000 0.499 133 W N 2.154 123.671 121.300 0.362 0.000 2.081 133 W HA 0.233 4.894 4.660 0.003 0.000 0.433 133 W C -0.417 176.243 176.519 0.235 0.000 0.876 133 W CA -0.426 57.066 57.345 0.246 0.000 1.631 133 W CB -0.373 29.234 29.460 0.245 0.000 1.757 133 W HN 0.397 nan 8.180 nan 0.000 0.298 134 N N 3.019 121.562 118.700 -0.261 0.000 2.500 134 N HA 0.104 4.845 4.740 0.001 0.000 0.236 134 N C 0.923 176.172 175.510 -0.435 0.000 1.022 134 N CA -0.334 52.419 53.050 -0.494 0.000 0.935 134 N CB 1.186 39.062 38.487 -1.019 0.000 1.147 134 N HN 0.044 nan 8.380 nan 0.000 0.512 135 V N 3.432 123.220 119.914 -0.209 0.000 2.282 135 V HA -0.202 3.918 4.120 0.001 0.000 0.249 135 V C 2.277 178.269 176.094 -0.171 0.000 1.057 135 V CA 2.315 64.520 62.300 -0.158 0.000 1.032 135 V CB -0.725 31.134 31.823 0.059 0.000 0.645 135 V HN 0.872 nan 8.190 nan 0.000 0.447 136 G N -1.370 107.335 108.800 -0.158 0.000 2.625 136 G HA2 -0.144 3.817 3.960 0.001 0.000 0.214 136 G HA3 -0.144 3.817 3.960 0.001 0.000 0.214 136 G C 1.258 176.039 174.900 -0.197 0.000 1.132 136 G CA 0.511 45.522 45.100 -0.148 0.000 0.782 136 G HN 0.604 nan 8.290 nan 0.000 0.538 137 E N -0.876 119.158 120.200 -0.278 0.000 2.562 137 E HA 0.165 4.516 4.350 0.001 0.000 0.214 137 E C 1.643 178.085 176.600 -0.262 0.000 0.979 137 E CA -0.514 55.730 56.400 -0.260 0.000 1.002 137 E CB 0.311 29.829 29.700 -0.305 0.000 1.048 137 E HN 0.143 nan 8.360 nan 0.000 0.488 138 L N 2.528 123.568 121.223 -0.305 0.000 2.081 138 L HA -0.234 4.106 4.340 0.001 0.000 0.212 138 L C 2.043 178.795 176.870 -0.198 0.000 1.080 138 L CA 1.979 56.625 54.840 -0.323 0.000 0.754 138 L CB -0.505 41.326 42.059 -0.379 0.000 0.893 138 L HN 0.296 nan 8.230 nan 0.000 0.433 139 D N -1.326 118.989 120.400 -0.141 0.000 2.348 139 D HA -0.196 4.444 4.640 0.001 0.000 0.216 139 D C 1.247 177.502 176.300 -0.075 0.000 0.970 139 D CA 0.733 54.682 54.000 -0.085 0.000 0.889 139 D CB -0.081 40.681 40.800 -0.063 0.000 0.912 139 D HN 0.393 nan 8.370 nan 0.000 0.524 140 K N -0.273 120.066 120.400 -0.101 0.000 2.374 140 K HA 0.225 4.546 4.320 0.001 0.000 0.196 140 K C 0.654 177.201 176.600 -0.088 0.000 1.023 140 K CA -0.117 56.120 56.287 -0.083 0.000 1.103 140 K CB 0.572 33.015 32.500 -0.095 0.000 0.848 140 K HN 0.189 nan 8.250 nan 0.000 0.528 141 M N 0.316 119.851 119.600 -0.109 0.000 2.264 141 M HA 0.228 4.709 4.480 0.001 0.000 0.352 141 M C 1.103 177.383 176.300 -0.032 0.000 1.173 141 M CA -0.312 54.922 55.300 -0.111 0.000 1.075 141 M CB 1.616 34.102 32.600 -0.190 0.000 1.621 141 M HN 0.013 nan 8.290 nan 0.000 0.457 142 A N 3.186 126.019 122.820 0.021 0.000 1.969 142 A HA 0.083 4.403 4.320 0.001 0.000 0.218 142 A C 0.472 178.161 177.584 0.176 0.000 1.169 142 A CA 1.312 53.428 52.037 0.131 0.000 0.635 142 A CB 0.104 19.237 19.000 0.222 0.000 0.810 142 A HN 0.627 nan 8.150 nan 0.000 0.445 143 L N -1.825 119.462 121.223 0.107 0.000 2.493 143 L HA 0.659 5.000 4.340 0.001 0.000 0.265 143 L C -0.103 176.781 176.870 0.023 0.000 0.954 143 L CA -0.254 54.645 54.840 0.099 0.000 0.844 143 L CB 1.520 43.627 42.059 0.080 0.000 1.302 143 L HN 0.199 nan 8.230 nan 0.000 0.405 144 A N 5.135 127.980 122.820 0.041 0.000 2.445 144 A HA 0.572 4.892 4.320 0.001 0.000 0.242 144 A C -2.286 175.348 177.584 0.084 0.000 1.075 144 A CA -0.927 51.104 52.037 -0.009 0.000 0.777 144 A CB -0.685 18.374 19.000 0.100 0.000 1.013 144 A HN 0.621 nan 8.150 nan 0.000 0.493 145 P HA 0.022 nan 4.420 nan 0.000 0.255 145 P C 0.295 177.879 177.300 0.473 0.000 1.173 145 P CA 0.016 63.224 63.100 0.179 0.000 0.780 145 P CB 0.061 31.870 31.700 0.182 0.000 0.758 146 C N 2.039 121.642 119.300 0.506 0.000 2.486 146 C HA -0.054 4.407 4.460 0.001 0.000 0.279 146 C C 1.214 176.502 174.990 0.498 0.000 1.302 146 C CA 0.385 59.686 59.018 0.471 0.000 1.720 146 C CB -1.815 26.203 27.740 0.463 0.000 2.030 146 C HN 0.654 nan 8.230 nan 0.000 0.490 147 H N -0.692 118.687 119.070 0.516 0.000 2.741 147 H HA 0.641 5.198 4.556 0.001 0.000 0.282 147 H C 0.553 176.243 175.328 0.602 0.000 1.122 147 H CA 0.074 56.390 56.048 0.446 0.000 1.293 147 H CB 0.562 30.582 29.762 0.431 0.000 1.415 147 H HN 0.153 nan 8.280 nan 0.000 0.472 148 A N 3.804 126.966 122.820 0.571 0.000 1.997 148 A HA 0.193 4.514 4.320 0.001 0.000 0.212 148 A C 0.011 178.009 177.584 0.691 0.000 1.178 148 A CA 0.359 52.770 52.037 0.623 0.000 0.698 148 A CB 0.119 19.419 19.000 0.501 0.000 0.842 148 A HN 0.640 nan 8.150 nan 0.000 0.458 149 F N -0.357 119.847 119.950 0.424 0.000 2.654 149 F HA 0.504 5.031 4.527 0.001 0.000 0.314 149 F C -1.842 174.144 175.800 0.311 0.000 1.116 149 F CA -1.788 56.377 58.000 0.274 0.000 1.017 149 F CB 1.105 40.200 39.000 0.158 0.000 1.285 149 F HN 0.188 nan 8.300 nan 0.000 0.448 150 F N 2.728 122.517 119.950 -0.268 0.000 2.626 150 F HA 0.734 5.262 4.527 0.001 0.000 0.311 150 F C -1.563 173.994 175.800 -0.405 0.000 1.088 150 F CA -0.954 56.906 58.000 -0.233 0.000 0.949 150 F CB 1.809 40.706 39.000 -0.172 0.000 1.322 150 F HN 0.622 nan 8.300 nan 0.000 0.461 151 Q N 1.524 121.222 119.800 -0.170 0.000 2.347 151 Q HA 0.583 4.924 4.340 0.001 0.000 0.271 151 Q C -2.118 173.733 176.000 -0.247 0.000 1.064 151 Q CA -0.644 55.035 55.803 -0.206 0.000 0.800 151 Q CB 2.245 30.945 28.738 -0.063 0.000 1.304 151 Q HN 0.694 nan 8.270 nan 0.000 0.438 152 F N 1.916 121.929 119.950 0.106 0.000 2.408 152 F HA 0.566 5.094 4.527 0.001 0.000 0.325 152 F C -0.587 175.333 175.800 0.200 0.000 1.082 152 F CA -0.411 57.681 58.000 0.153 0.000 1.032 152 F CB 1.189 40.252 39.000 0.106 0.000 1.259 152 F HN 0.514 nan 8.300 nan 0.000 0.503 153 Y N 0.395 120.843 120.300 0.247 0.000 2.519 153 Y HA 0.656 5.207 4.550 0.001 0.000 0.336 153 Y C -1.937 174.034 175.900 0.117 0.000 1.089 153 Y CA -1.062 57.117 58.100 0.132 0.000 1.025 153 Y CB 1.516 40.025 38.460 0.081 0.000 1.318 153 Y HN 0.336 nan 8.280 nan 0.000 0.452 154 V N 5.904 125.608 119.914 -0.350 0.000 2.540 154 V HA 0.881 5.002 4.120 0.001 0.000 0.302 154 V C -0.074 175.764 176.094 -0.427 0.000 1.035 154 V CA 0.306 62.472 62.300 -0.224 0.000 0.873 154 V CB 0.807 32.544 31.823 -0.144 0.000 0.992 154 V HN 1.035 nan 8.190 nan 0.000 0.428 155 A N 2.682 125.407 122.820 -0.159 0.000 1.873 155 A HA 0.396 4.717 4.320 0.001 0.000 0.188 155 A C 0.341 177.912 177.584 -0.023 0.000 2.054 155 A CA -0.024 51.957 52.037 -0.093 0.000 1.506 155 A CB 0.244 19.317 19.000 0.123 0.000 1.084 155 A HN 0.616 nan 8.150 nan 0.000 0.620 156 D N 1.129 121.543 120.400 0.023 0.000 2.943 156 D HA 0.403 5.044 4.640 0.001 0.000 0.249 156 D C 0.724 177.030 176.300 0.010 0.000 1.231 156 D CA 0.885 54.894 54.000 0.014 0.000 0.979 156 D CB -0.133 40.684 40.800 0.028 0.000 1.053 156 D HN 0.903 nan 8.370 nan 0.000 0.504 157 G N 1.811 110.608 108.800 -0.005 0.000 2.203 157 G HA2 -0.332 3.629 3.960 0.001 0.000 0.263 157 G HA3 -0.332 3.629 3.960 0.001 0.000 0.263 157 G C 0.279 175.184 174.900 0.008 0.000 1.012 157 G CA 0.299 45.397 45.100 -0.005 0.000 0.749 157 G HN 0.369 nan 8.290 nan 0.000 0.512 158 K N -0.718 119.696 120.400 0.024 0.000 2.345 158 K HA 0.610 4.931 4.320 0.001 0.000 0.255 158 K C -0.405 176.237 176.600 0.069 0.000 0.934 158 K CA -1.112 55.202 56.287 0.044 0.000 0.801 158 K CB 2.250 34.787 32.500 0.062 0.000 1.137 158 K HN 0.092 nan 8.250 nan 0.000 0.424 159 L N 1.946 123.214 121.223 0.075 0.000 2.331 159 L HA 0.289 4.630 4.340 0.001 0.000 0.278 159 L C -0.688 176.304 176.870 0.203 0.000 1.106 159 L CA 0.704 55.624 54.840 0.132 0.000 0.824 159 L CB 1.123 43.242 42.059 0.101 0.000 1.142 159 L HN 0.551 nan 8.230 nan 0.000 0.443 160 S N 3.180 119.053 115.700 0.289 0.000 2.677 160 S HA 0.732 5.203 4.470 0.001 0.000 0.304 160 S C -1.381 173.403 174.600 0.306 0.000 1.108 160 S CA -0.622 57.742 58.200 0.272 0.000 0.944 160 S CB 1.747 65.086 63.200 0.232 0.000 1.127 160 S HN 0.845 nan 8.310 nan 0.000 0.511 161 C N 1.492 120.922 119.300 0.216 0.000 2.782 161 C HA 0.675 5.136 4.460 0.001 0.000 0.328 161 C C -1.486 173.534 174.990 0.051 0.000 1.145 161 C CA -0.276 58.786 59.018 0.074 0.000 1.358 161 C CB 1.118 28.943 27.740 0.141 0.000 1.841 161 C HN 0.963 nan 8.230 nan 0.000 0.477 162 Q N 3.623 123.387 119.800 -0.060 0.000 2.340 162 Q HA 0.728 5.069 4.340 0.001 0.000 0.268 162 Q C -1.690 174.265 176.000 -0.076 0.000 1.031 162 Q CA -0.630 55.091 55.803 -0.138 0.000 0.804 162 Q CB 1.884 30.550 28.738 -0.120 0.000 1.286 162 Q HN 0.800 nan 8.270 nan 0.000 0.448 163 L N 3.957 125.079 121.223 -0.168 0.000 2.329 163 L HA 0.497 4.837 4.340 0.001 0.000 0.279 163 L C -1.915 174.855 176.870 -0.165 0.000 1.014 163 L CA -0.507 54.265 54.840 -0.112 0.000 0.814 163 L CB 1.461 43.375 42.059 -0.242 0.000 1.257 163 L HN 0.695 nan 8.230 nan 0.000 0.424 164 Y N 3.891 124.147 120.300 -0.074 0.000 2.353 164 Y HA 0.462 5.013 4.550 0.001 0.000 0.340 164 Y C -0.464 175.371 175.900 -0.108 0.000 0.972 164 Y CA -0.138 57.863 58.100 -0.166 0.000 1.157 164 Y CB 1.017 39.432 38.460 -0.075 0.000 1.157 164 Y HN 0.746 nan 8.280 nan 0.000 0.495 165 Q N 6.017 125.382 119.800 -0.725 0.000 2.348 165 Q HA 0.275 4.616 4.340 0.001 0.000 0.265 165 Q C 0.556 176.307 176.000 -0.415 0.000 0.998 165 Q CA -0.795 54.833 55.803 -0.292 0.000 0.831 165 Q CB 0.963 29.628 28.738 -0.122 0.000 1.251 165 Q HN 0.939 nan 8.270 nan 0.000 0.456 166 R N 1.368 121.827 120.500 -0.067 0.000 2.193 166 R HA 0.151 4.492 4.340 0.001 0.000 0.213 166 R C 0.218 176.579 176.300 0.102 0.000 1.055 166 R CA 0.561 56.671 56.100 0.015 0.000 0.995 166 R CB 0.401 30.765 30.300 0.107 0.000 0.893 166 R HN 0.265 nan 8.270 nan 0.000 0.459 167 S N -0.926 114.882 115.700 0.181 0.000 2.548 167 S HA 0.536 5.007 4.470 0.001 0.000 0.276 167 S C -1.763 172.992 174.600 0.258 0.000 1.129 167 S CA -0.781 57.588 58.200 0.281 0.000 0.931 167 S CB 1.801 65.200 63.200 0.332 0.000 1.068 167 S HN 0.338 nan 8.310 nan 0.000 0.480 168 C N 4.557 123.944 119.300 0.144 0.000 2.505 168 C HA 0.576 5.036 4.460 0.001 0.000 0.342 168 C C -1.060 173.696 174.990 -0.389 0.000 1.121 168 C CA -0.647 58.400 59.018 0.048 0.000 1.306 168 C CB 0.584 28.496 27.740 0.287 0.000 1.897 168 C HN 0.949 nan 8.230 nan 0.000 0.446 169 D N 4.455 124.756 120.400 -0.164 0.000 2.365 169 D HA 0.171 4.812 4.640 0.001 0.000 0.237 169 D C 1.128 177.451 176.300 0.038 0.000 1.190 169 D CA 0.053 54.001 54.000 -0.087 0.000 0.867 169 D CB 1.434 42.405 40.800 0.285 0.000 1.050 169 D HN 0.468 nan 8.370 nan 0.000 0.491 170 V N 4.632 124.545 119.914 -0.002 0.000 2.343 170 V HA -0.215 3.905 4.120 0.001 0.000 0.247 170 V C 1.997 178.202 176.094 0.184 0.000 1.051 170 V CA 1.398 63.728 62.300 0.050 0.000 1.036 170 V CB -0.745 31.056 31.823 -0.036 0.000 0.654 170 V HN 0.557 nan 8.190 nan 0.000 0.451 171 F N -0.548 119.481 119.950 0.132 0.000 2.149 171 F HA -0.018 4.509 4.527 0.001 0.000 0.294 171 F C 1.951 177.797 175.800 0.077 0.000 1.095 171 F CA 1.533 59.605 58.000 0.120 0.000 1.276 171 F CB 0.037 39.055 39.000 0.029 0.000 1.023 171 F HN 0.041 nan 8.300 nan 0.000 0.480 172 L N -0.353 120.996 121.223 0.210 0.000 2.200 172 L HA 0.305 4.646 4.340 0.001 0.000 0.200 172 L C 2.441 179.286 176.870 -0.041 0.000 1.072 172 L CA 1.811 56.686 54.840 0.059 0.000 0.787 172 L CB -1.214 40.957 42.059 0.187 0.000 0.957 172 L HN 0.184 nan 8.230 nan 0.000 0.459 173 G N -0.998 107.818 108.800 0.025 0.000 2.408 173 G HA2 -0.172 3.788 3.960 0.001 0.000 0.213 173 G HA3 -0.172 3.788 3.960 0.001 0.000 0.213 173 G C 1.502 176.436 174.900 0.058 0.000 1.177 173 G CA 0.636 45.736 45.100 0.000 0.000 0.802 173 G HN 0.273 nan 8.290 nan 0.000 0.533 174 L N 2.225 123.475 121.223 0.045 0.000 2.079 174 L HA 0.011 4.352 4.340 0.001 0.000 0.210 174 L C 0.194 176.993 176.870 -0.118 0.000 1.081 174 L CA 1.880 56.707 54.840 -0.021 0.000 0.752 174 L CB -0.913 41.112 42.059 -0.057 0.000 0.896 174 L HN 0.138 nan 8.230 nan 0.000 0.433 175 P HA -0.200 nan 4.420 nan 0.000 0.219 175 P C 1.632 178.873 177.300 -0.098 0.000 1.146 175 P CA 1.557 64.485 63.100 -0.287 0.000 0.808 175 P CB -0.190 31.294 31.700 -0.360 0.000 0.779 176 F N 0.909 120.756 119.950 -0.172 0.000 2.128 176 F HA -0.046 4.481 4.527 0.001 0.000 0.295 176 F C 2.160 177.896 175.800 -0.106 0.000 1.100 176 F CA 1.418 59.347 58.000 -0.118 0.000 1.260 176 F CB -1.475 37.487 39.000 -0.063 0.000 1.009 176 F HN -0.078 nan 8.300 nan 0.000 0.476 177 N N 0.121 118.902 118.700 0.135 0.000 2.244 177 N HA -0.133 4.608 4.740 0.001 0.000 0.183 177 N C 1.852 177.392 175.510 0.049 0.000 1.016 177 N CA 1.154 54.270 53.050 0.111 0.000 0.866 177 N CB -0.156 38.447 38.487 0.194 0.000 0.980 177 N HN 0.194 nan 8.380 nan 0.000 0.430 178 I N 0.779 121.289 120.570 -0.100 0.000 2.202 178 I HA -0.187 3.984 4.170 0.001 0.000 0.242 178 I C 2.366 178.216 176.117 -0.445 0.000 1.091 178 I CA 0.765 61.912 61.300 -0.254 0.000 1.368 178 I CB -0.243 37.483 38.000 -0.457 0.000 1.058 178 I HN 0.161 nan 8.210 nan 0.000 0.410 179 A N -0.572 122.004 122.820 -0.408 0.000 1.968 179 A HA -0.174 4.147 4.320 0.001 0.000 0.217 179 A C 2.445 179.860 177.584 -0.282 0.000 1.169 179 A CA 1.844 53.621 52.037 -0.434 0.000 0.638 179 A CB -0.597 18.216 19.000 -0.311 0.000 0.812 179 A HN 0.365 nan 8.150 nan 0.000 0.446 180 S N -1.631 113.918 115.700 -0.252 0.000 2.355 180 S HA -0.158 4.313 4.470 0.001 0.000 0.222 180 S C 1.872 176.243 174.600 -0.381 0.000 1.031 180 S CA 1.505 59.549 58.200 -0.260 0.000 0.993 180 S CB -0.480 62.597 63.200 -0.206 0.000 0.859 180 S HN 0.623 nan 8.310 nan 0.000 0.453 181 Y N 1.544 121.583 120.300 -0.434 0.000 2.314 181 Y HA 0.106 4.657 4.550 0.001 0.000 0.293 181 Y C 2.598 178.146 175.900 -0.586 0.000 1.129 181 Y CA 0.752 58.497 58.100 -0.593 0.000 1.201 181 Y CB -0.620 37.254 38.460 -0.976 0.000 0.999 181 Y HN 0.362 nan 8.280 nan 0.000 0.541 182 A N -0.280 122.229 122.820 -0.519 0.000 1.908 182 A HA -0.205 4.116 4.320 0.001 0.000 0.218 182 A C 2.134 179.782 177.584 0.105 0.000 1.181 182 A CA 1.662 53.530 52.037 -0.282 0.000 0.627 182 A CB -1.020 17.642 19.000 -0.563 0.000 0.818 182 A HN 0.397 nan 8.150 nan 0.000 0.445 183 L N -0.906 120.370 121.223 0.088 0.000 2.046 183 L HA -0.106 4.235 4.340 0.001 0.000 0.208 183 L C 2.263 179.130 176.870 -0.005 0.000 1.077 183 L CA 1.868 56.748 54.840 0.066 0.000 0.747 183 L CB -0.692 41.287 42.059 -0.133 0.000 0.896 183 L HN 0.389 nan 8.230 nan 0.000 0.432 184 L N -1.501 119.678 121.223 -0.073 0.000 2.083 184 L HA -0.132 4.209 4.340 0.001 0.000 0.209 184 L C 2.359 179.274 176.870 0.075 0.000 1.083 184 L CA 1.563 56.385 54.840 -0.030 0.000 0.752 184 L CB -0.565 41.441 42.059 -0.089 0.000 0.899 184 L HN 0.082 nan 8.230 nan 0.000 0.433 185 V N -0.698 119.285 119.914 0.115 0.000 2.343 185 V HA -0.322 3.799 4.120 0.001 0.000 0.247 185 V C 2.404 178.543 176.094 0.075 0.000 1.051 185 V CA 2.054 64.451 62.300 0.163 0.000 1.036 185 V CB -0.913 31.004 31.823 0.156 0.000 0.654 185 V HN 0.552 nan 8.190 nan 0.000 0.451 186 H N -0.877 118.236 119.070 0.072 0.000 2.387 186 H HA -0.079 4.478 4.556 0.001 0.000 0.299 186 H C 2.250 177.597 175.328 0.032 0.000 1.090 186 H CA 1.864 57.952 56.048 0.068 0.000 1.332 186 H CB -0.234 29.580 29.762 0.088 0.000 1.386 186 H HN 0.331 nan 8.280 nan 0.000 0.516 187 M N -0.966 118.686 119.600 0.087 0.000 2.156 187 M HA -0.129 4.352 4.480 0.001 0.000 0.264 187 M C 1.858 178.165 176.300 0.012 0.000 1.067 187 M CA 1.098 56.374 55.300 -0.039 0.000 1.131 187 M CB 0.056 32.502 32.600 -0.256 0.000 1.368 187 M HN 0.242 nan 8.290 nan 0.000 0.416 188 M N 0.066 119.658 119.600 -0.014 0.000 2.132 188 M HA -0.103 4.377 4.480 0.001 0.000 0.263 188 M C 2.528 178.795 176.300 -0.055 0.000 1.065 188 M CA 1.759 57.011 55.300 -0.080 0.000 1.122 188 M CB -1.173 31.314 32.600 -0.189 0.000 1.365 188 M HN 0.352 nan 8.290 nan 0.000 0.411 189 A N -0.291 122.518 122.820 -0.017 0.000 1.877 189 A HA -0.206 4.114 4.320 0.001 0.000 0.216 189 A C 2.115 179.708 177.584 0.014 0.000 1.186 189 A CA 1.538 53.570 52.037 -0.008 0.000 0.620 189 A CB -0.852 18.140 19.000 -0.014 0.000 0.822 189 A HN 0.549 nan 8.150 nan 0.000 0.443 190 Q N -1.124 118.708 119.800 0.054 0.000 2.135 190 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 190 Q C 2.265 178.294 176.000 0.048 0.000 0.981 190 Q CA 1.541 57.386 55.803 0.070 0.000 0.856 190 Q CB -0.115 28.703 28.738 0.133 0.000 0.902 190 Q HN 0.640 nan 8.270 nan 0.000 0.425 191 Q N -0.897 118.929 119.800 0.044 0.000 2.123 191 Q HA -0.086 4.255 4.340 0.001 0.000 0.199 191 Q C 1.926 177.912 176.000 -0.022 0.000 0.966 191 Q CA 0.883 56.691 55.803 0.009 0.000 0.845 191 Q CB -0.074 28.663 28.738 -0.002 0.000 0.907 191 Q HN 0.429 nan 8.270 nan 0.000 0.439 192 C N 1.101 120.381 119.300 -0.034 0.000 2.626 192 C HA 0.055 4.516 4.460 0.001 0.000 0.266 192 C C 0.127 175.101 174.990 -0.027 0.000 1.317 192 C CA -0.534 58.459 59.018 -0.042 0.000 1.716 192 C CB -0.699 27.003 27.740 -0.062 0.000 1.819 192 C HN 0.474 nan 8.230 nan 0.000 0.578 193 D N 0.769 121.161 120.400 -0.013 0.000 2.723 193 D HA -0.147 4.494 4.640 0.001 0.000 0.236 193 D C -0.321 175.974 176.300 -0.007 0.000 1.138 193 D CA 0.845 54.841 54.000 -0.007 0.000 0.676 193 D CB -1.098 39.695 40.800 -0.010 0.000 1.069 193 D HN 0.471 nan 8.370 nan 0.000 0.430 194 L N -0.180 121.039 121.223 -0.007 0.000 2.322 194 L HA 0.390 4.731 4.340 0.001 0.000 0.269 194 L C 1.047 177.919 176.870 0.002 0.000 1.012 194 L CA -0.946 53.891 54.840 -0.005 0.000 0.815 194 L CB 1.485 43.538 42.059 -0.010 0.000 1.295 194 L HN -0.234 nan 8.230 nan 0.000 0.438 195 E N 0.775 120.979 120.200 0.007 0.000 2.314 195 E HA 0.290 4.641 4.350 0.001 0.000 0.262 195 E C -0.744 175.853 176.600 -0.004 0.000 1.093 195 E CA -0.442 55.963 56.400 0.008 0.000 0.908 195 E CB 1.947 31.658 29.700 0.018 0.000 1.091 195 E HN 0.330 nan 8.360 nan 0.000 0.425 196 V N -0.719 119.172 119.914 -0.038 0.000 2.649 196 V HA 0.734 4.855 4.120 0.001 0.000 0.292 196 V C 0.562 176.657 176.094 0.003 0.000 1.055 196 V CA 0.102 62.355 62.300 -0.078 0.000 1.023 196 V CB 1.076 32.710 31.823 -0.316 0.000 0.992 196 V HN 0.662 nan 8.190 nan 0.000 0.480 197 G N 2.936 111.766 108.800 0.049 0.000 3.414 197 G HA2 0.423 4.384 3.960 0.001 0.000 0.196 197 G HA3 0.423 4.384 3.960 0.001 0.000 0.196 197 G C -0.748 174.217 174.900 0.109 0.000 1.486 197 G CA -0.380 44.772 45.100 0.087 0.000 0.811 197 G HN 0.707 nan 8.290 nan 0.000 0.704 198 D N -0.216 120.262 120.400 0.130 0.000 2.198 198 D HA 0.437 5.078 4.640 0.001 0.000 0.247 198 D C -1.407 175.026 176.300 0.223 0.000 1.010 198 D CA -0.271 53.816 54.000 0.146 0.000 0.880 198 D CB 2.410 43.254 40.800 0.073 0.000 1.209 198 D HN 0.049 nan 8.370 nan 0.000 0.451 199 F N 1.988 122.018 119.950 0.134 0.000 2.385 199 F HA 0.316 4.843 4.527 0.001 0.000 0.360 199 F C -0.824 175.090 175.800 0.190 0.000 1.122 199 F CA -0.883 57.205 58.000 0.147 0.000 1.090 199 F CB 0.795 39.883 39.000 0.146 0.000 1.150 199 F HN -0.039 nan 8.300 nan 0.000 0.472 200 V N 7.405 126.991 119.914 -0.547 0.000 2.364 200 V HA 0.063 4.184 4.120 0.001 0.000 0.272 200 V C -0.712 174.958 176.094 -0.707 0.000 1.036 200 V CA -0.678 61.335 62.300 -0.479 0.000 0.880 200 V CB 0.556 32.211 31.823 -0.280 0.000 0.991 200 V HN 0.826 nan 8.190 nan 0.000 0.460 201 W N 5.135 126.045 121.300 -0.651 0.000 2.338 201 W HA 0.583 5.243 4.660 0.001 0.000 0.307 201 W C 0.036 176.405 176.519 -0.251 0.000 1.167 201 W CA -0.009 57.072 57.345 -0.439 0.000 1.208 201 W CB 1.283 30.673 29.460 -0.117 0.000 1.228 201 W HN 0.536 nan 8.180 nan 0.000 0.499 202 T N 4.941 118.946 114.554 -0.916 0.000 2.829 202 T HA 0.658 5.008 4.350 0.001 0.000 0.280 202 T C -0.165 173.607 174.700 -1.546 0.000 0.999 202 T CA -0.527 61.043 62.100 -0.884 0.000 0.983 202 T CB 1.498 70.080 68.868 -0.476 0.000 0.968 202 T HN 0.589 nan 8.240 nan 0.000 0.446 203 G N 0.445 108.481 108.800 -1.272 0.000 2.495 203 G HA2 0.602 4.563 3.960 0.001 0.000 0.318 203 G HA3 0.602 4.563 3.960 0.001 0.000 0.318 203 G C 0.488 174.969 174.900 -0.698 0.000 1.257 203 G CA -0.564 43.893 45.100 -1.072 0.000 0.962 203 G HN 0.819 nan 8.290 nan 0.000 0.483 204 G N 0.040 108.476 108.800 -0.607 0.000 2.672 204 G HA2 0.162 4.123 3.960 0.001 0.000 0.200 204 G HA3 0.162 4.123 3.960 0.001 0.000 0.200 204 G C -0.105 174.753 174.900 -0.070 0.000 1.819 204 G CA 0.141 45.014 45.100 -0.378 0.000 0.902 204 G HN 0.571 nan 8.290 nan 0.000 0.512 205 D N 1.177 121.700 120.400 0.205 0.000 2.339 205 D HA 0.344 4.985 4.640 0.001 0.000 0.241 205 D C -0.684 175.800 176.300 0.307 0.000 1.183 205 D CA 0.086 54.283 54.000 0.327 0.000 0.859 205 D CB 0.521 41.513 40.800 0.319 0.000 1.067 205 D HN -0.007 nan 8.370 nan 0.000 0.484 206 T N 5.634 120.327 114.554 0.232 0.000 2.788 206 T HA 0.325 4.676 4.350 0.001 0.000 0.296 206 T C -0.229 174.536 174.700 0.107 0.000 1.009 206 T CA -0.752 61.433 62.100 0.141 0.000 0.949 206 T CB 0.683 69.652 68.868 0.168 0.000 0.946 206 T HN 0.420 nan 8.240 nan 0.000 0.453 207 H N 1.767 120.843 119.070 0.010 0.000 2.928 207 H HA 0.676 5.232 4.556 0.001 0.000 0.371 207 H C -1.777 173.498 175.328 -0.087 0.000 1.186 207 H CA -1.452 54.548 56.048 -0.079 0.000 1.134 207 H CB 1.266 30.915 29.762 -0.189 0.000 1.824 207 H HN 0.245 nan 8.280 nan 0.000 0.554 208 L N 2.288 123.520 121.223 0.015 0.000 2.349 208 L HA 0.291 4.632 4.340 0.001 0.000 0.278 208 L C -0.909 175.941 176.870 -0.033 0.000 0.996 208 L CA -0.857 54.010 54.840 0.045 0.000 0.825 208 L CB 0.609 42.693 42.059 0.042 0.000 1.243 208 L HN 0.566 nan 8.230 nan 0.000 0.412 209 Y N 1.567 121.896 120.300 0.047 0.000 2.411 209 Y HA -0.004 4.547 4.550 0.002 0.000 0.333 209 Y C 1.913 177.751 175.900 -0.103 0.000 1.186 209 Y CA 0.846 58.885 58.100 -0.102 0.000 1.381 209 Y CB 0.977 39.206 38.460 -0.384 0.000 1.273 209 Y HN 0.796 nan 8.280 nan 0.000 0.546 210 S N 0.724 116.467 115.700 0.072 0.000 2.420 210 S HA -0.274 4.196 4.470 0.001 0.000 0.237 210 S C 1.138 175.760 174.600 0.036 0.000 1.023 210 S CA 1.548 59.776 58.200 0.046 0.000 0.991 210 S CB -0.507 62.719 63.200 0.043 0.000 0.792 210 S HN 0.838 nan 8.310 nan 0.000 0.488 211 N N 0.685 119.391 118.700 0.010 0.000 2.362 211 N HA 0.003 4.744 4.740 0.001 0.000 0.211 211 N C 0.192 175.750 175.510 0.080 0.000 1.170 211 N CA 0.102 53.158 53.050 0.011 0.000 0.828 211 N CB -1.063 37.418 38.487 -0.011 0.000 1.034 211 N HN 0.733 nan 8.380 nan 0.000 0.475 212 H N -0.871 118.175 119.070 -0.040 0.000 2.662 212 H HA 0.303 4.860 4.556 0.001 0.000 0.268 212 H C 0.860 176.068 175.328 -0.200 0.000 1.152 212 H CA -0.463 55.463 56.048 -0.203 0.000 1.072 212 H CB 0.662 30.311 29.762 -0.189 0.000 1.660 212 H HN 0.045 nan 8.280 nan 0.000 0.584 213 M N 0.199 119.806 119.600 0.012 0.000 2.334 213 M HA -0.059 4.422 4.480 0.001 0.000 0.266 213 M C 1.140 177.469 176.300 0.047 0.000 1.082 213 M CA 0.941 56.253 55.300 0.018 0.000 1.141 213 M CB -0.208 32.448 32.600 0.093 0.000 1.380 213 M HN 0.302 nan 8.290 nan 0.000 0.440 214 D N 0.619 121.037 120.400 0.031 0.000 2.084 214 D HA -0.146 4.495 4.640 0.001 0.000 0.196 214 D C 2.015 178.313 176.300 -0.003 0.000 0.985 214 D CA 1.228 55.259 54.000 0.052 0.000 0.826 214 D CB -0.297 40.516 40.800 0.022 0.000 0.978 214 D HN 0.274 nan 8.370 nan 0.000 0.456 215 Q N 0.316 120.042 119.800 -0.122 0.000 2.118 215 Q HA -0.173 4.168 4.340 0.001 0.000 0.211 215 Q C 2.228 178.196 176.000 -0.054 0.000 0.998 215 Q CA 2.188 57.874 55.803 -0.194 0.000 0.872 215 Q CB -0.886 27.427 28.738 -0.708 0.000 0.925 215 Q HN 0.236 nan 8.270 nan 0.000 0.414 216 T N -0.131 114.343 114.554 -0.134 0.000 2.684 216 T HA -0.164 4.187 4.350 0.001 0.000 0.267 216 T C 1.458 176.084 174.700 -0.124 0.000 1.036 216 T CA 1.525 63.595 62.100 -0.051 0.000 1.148 216 T CB -0.333 68.429 68.868 -0.176 0.000 0.863 216 T HN 0.378 nan 8.240 nan 0.000 0.436 217 H N 0.127 119.209 119.070 0.021 0.000 2.462 217 H HA 0.108 4.665 4.556 0.001 0.000 0.292 217 H C 2.197 177.534 175.328 0.016 0.000 1.049 217 H CA 0.628 56.684 56.048 0.013 0.000 1.334 217 H CB -0.342 29.422 29.762 0.002 0.000 1.404 217 H HN 0.159 nan 8.280 nan 0.000 0.544 218 L N 1.123 122.413 121.223 0.111 0.000 1.994 218 L HA -0.168 4.172 4.340 0.001 0.000 0.208 218 L C 2.660 179.560 176.870 0.051 0.000 1.071 218 L CA 1.710 56.595 54.840 0.075 0.000 0.745 218 L CB -0.621 41.479 42.059 0.069 0.000 0.892 218 L HN 0.170 nan 8.230 nan 0.000 0.431 219 Q N -1.409 118.437 119.800 0.077 0.000 2.119 219 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 219 Q C 2.023 178.025 176.000 0.003 0.000 0.972 219 Q CA 1.258 57.094 55.803 0.055 0.000 0.847 219 Q CB -0.123 28.712 28.738 0.162 0.000 0.903 219 Q HN 0.383 nan 8.270 nan 0.000 0.433 220 L N 0.668 121.899 121.223 0.014 0.000 2.465 220 L HA -0.031 4.310 4.340 0.001 0.000 0.224 220 L C 1.756 178.629 176.870 0.006 0.000 1.145 220 L CA 1.533 56.372 54.840 -0.002 0.000 0.834 220 L CB -0.251 41.799 42.059 -0.016 0.000 0.944 220 L HN 0.246 nan 8.230 nan 0.000 0.451 221 S N -1.509 114.195 115.700 0.006 0.000 2.634 221 S HA 0.218 4.688 4.470 0.001 0.000 0.221 221 S C 0.661 175.240 174.600 -0.034 0.000 0.952 221 S CA -0.567 57.635 58.200 0.003 0.000 0.930 221 S CB -0.169 63.044 63.200 0.020 0.000 0.780 221 S HN 0.298 nan 8.310 nan 0.000 0.498 222 R N 0.870 121.314 120.500 -0.093 0.000 2.711 222 R HA 0.529 4.869 4.340 0.001 0.000 0.284 222 R C -1.083 175.157 176.300 -0.100 0.000 0.968 222 R CA -0.686 55.289 56.100 -0.208 0.000 0.924 222 R CB 1.062 31.002 30.300 -0.601 0.000 1.162 222 R HN 0.204 nan 8.270 nan 0.000 0.465 223 E N 2.718 122.927 120.200 0.015 0.000 2.200 223 E HA 0.240 4.590 4.350 0.001 0.000 0.283 223 E C -2.343 174.381 176.600 0.207 0.000 1.015 223 E CA -2.252 54.212 56.400 0.107 0.000 0.819 223 E CB 0.960 30.729 29.700 0.115 0.000 1.081 223 E HN 0.143 nan 8.360 nan 0.000 0.397 224 P HA -0.042 nan 4.420 nan 0.000 0.262 224 P C -0.647 176.736 177.300 0.138 0.000 1.182 224 P CA 0.371 63.562 63.100 0.152 0.000 0.761 224 P CB 0.430 32.200 31.700 0.116 0.000 0.795 225 R N 4.086 124.662 120.500 0.126 0.000 2.546 225 R HA 0.370 4.711 4.340 0.001 0.000 0.266 225 R C -2.119 174.224 176.300 0.071 0.000 1.086 225 R CA -1.897 54.239 56.100 0.060 0.000 1.160 225 R CB -0.869 29.424 30.300 -0.012 0.000 1.138 225 R HN 0.320 nan 8.270 nan 0.000 0.567 226 P HA -0.087 nan 4.420 nan 0.000 0.261 226 P C -0.363 176.992 177.300 0.091 0.000 1.173 226 P CA 0.020 63.160 63.100 0.065 0.000 0.760 226 P CB 0.254 31.983 31.700 0.049 0.000 0.783 227 L N 6.918 128.199 121.223 0.098 0.000 2.456 227 L HA 0.199 4.540 4.340 0.001 0.000 0.272 227 L C -1.628 175.315 176.870 0.122 0.000 1.189 227 L CA -1.160 53.749 54.840 0.114 0.000 0.846 227 L CB -0.577 41.542 42.059 0.100 0.000 1.111 227 L HN 0.371 nan 8.230 nan 0.000 0.475 228 P HA 0.202 nan 4.420 nan 0.000 0.277 228 P C -1.260 176.098 177.300 0.097 0.000 1.276 228 P CA -0.519 62.651 63.100 0.118 0.000 0.788 228 P CB 0.735 32.492 31.700 0.094 0.000 1.114 229 K N 0.232 120.653 120.400 0.035 0.000 2.371 229 K HA 0.485 4.806 4.320 0.001 0.000 0.251 229 K C -0.659 175.878 176.600 -0.104 0.000 0.934 229 K CA -0.850 55.445 56.287 0.014 0.000 0.798 229 K CB 1.759 34.267 32.500 0.014 0.000 1.204 229 K HN 0.450 nan 8.250 nan 0.000 0.427 230 L N 4.019 125.133 121.223 -0.183 0.000 2.307 230 L HA 0.469 4.810 4.340 0.001 0.000 0.284 230 L C -1.075 175.663 176.870 -0.220 0.000 1.023 230 L CA -0.756 53.864 54.840 -0.367 0.000 0.810 230 L CB 0.904 42.533 42.059 -0.717 0.000 1.231 230 L HN 0.453 nan 8.230 nan 0.000 0.423 231 I N 6.341 126.804 120.570 -0.178 0.000 2.362 231 I HA 0.388 4.559 4.170 0.001 0.000 0.289 231 I C 0.224 176.263 176.117 -0.129 0.000 0.994 231 I CA -0.551 60.679 61.300 -0.116 0.000 1.158 231 I CB 1.597 39.540 38.000 -0.094 0.000 1.315 231 I HN 0.481 nan 8.210 nan 0.000 0.451 232 I N 6.312 126.816 120.570 -0.110 0.000 2.353 232 I HA 0.283 4.453 4.170 0.001 0.000 0.293 232 I C 1.210 177.238 176.117 -0.148 0.000 0.992 232 I CA -0.484 60.714 61.300 -0.171 0.000 1.268 232 I CB 1.401 39.346 38.000 -0.093 0.000 1.387 232 I HN 0.469 nan 8.210 nan 0.000 0.478 233 K N 5.421 125.706 120.400 -0.191 0.000 2.358 233 K HA 0.242 4.563 4.320 0.001 0.000 0.197 233 K C 0.380 176.905 176.600 -0.125 0.000 1.025 233 K CA 0.060 56.265 56.287 -0.137 0.000 1.104 233 K CB 0.759 33.178 32.500 -0.135 0.000 0.855 233 K HN 0.521 nan 8.250 nan 0.000 0.531 234 R N 0.982 121.394 120.500 -0.147 0.000 2.629 234 R HA 0.161 4.502 4.340 0.001 0.000 0.266 234 R C -1.766 174.439 176.300 -0.158 0.000 1.051 234 R CA -0.547 55.465 56.100 -0.147 0.000 0.895 234 R CB 1.624 31.817 30.300 -0.178 0.000 1.246 234 R HN -0.176 nan 8.270 nan 0.000 0.459 235 K N 5.022 125.337 120.400 -0.142 0.000 2.357 235 K HA 0.342 4.663 4.320 0.001 0.000 0.251 235 K C -2.025 174.442 176.600 -0.221 0.000 1.069 235 K CA -1.745 54.454 56.287 -0.146 0.000 0.994 235 K CB 0.866 33.320 32.500 -0.078 0.000 1.411 235 K HN 0.360 nan 8.250 nan 0.000 0.450 236 P HA 0.031 nan 4.420 nan 0.000 0.273 236 P C 0.002 177.167 177.300 -0.224 0.000 1.250 236 P CA -0.137 62.753 63.100 -0.350 0.000 0.793 236 P CB 0.805 32.167 31.700 -0.563 0.000 1.011 237 E N -0.765 119.347 120.200 -0.145 0.000 2.427 237 E HA 0.007 4.358 4.350 0.001 0.000 0.196 237 E C 0.720 177.280 176.600 -0.066 0.000 1.028 237 E CA 0.722 57.073 56.400 -0.083 0.000 0.864 237 E CB 0.177 29.848 29.700 -0.047 0.000 0.813 237 E HN 0.577 nan 8.360 nan 0.000 0.514 238 S N -1.270 114.378 115.700 -0.087 0.000 2.615 238 S HA 0.267 4.738 4.470 0.001 0.000 0.269 238 S C 0.468 175.007 174.600 -0.102 0.000 1.161 238 S CA -0.800 57.351 58.200 -0.080 0.000 0.817 238 S CB 0.780 63.982 63.200 0.002 0.000 1.131 238 S HN -0.007 nan 8.310 nan 0.000 0.467 239 I N 0.134 120.589 120.570 -0.193 0.000 2.567 239 I HA 0.071 4.242 4.170 0.001 0.000 0.257 239 I C 0.531 176.650 176.117 0.003 0.000 1.184 239 I CA 1.209 62.473 61.300 -0.061 0.000 1.451 239 I CB -0.171 37.638 38.000 -0.319 0.000 1.089 239 I HN 0.656 nan 8.210 nan 0.000 0.441 240 F N 0.004 120.071 119.950 0.195 0.000 2.731 240 F HA 0.103 4.631 4.527 0.002 0.000 0.304 240 F C 1.302 177.190 175.800 0.147 0.000 1.133 240 F CA 0.100 58.202 58.000 0.169 0.000 1.380 240 F CB -0.415 38.652 39.000 0.113 0.000 1.079 240 F HN 0.086 nan 8.300 nan 0.000 0.550 241 D N -1.877 118.659 120.400 0.226 0.000 2.469 241 D HA 0.032 4.673 4.640 0.001 0.000 0.215 241 D C 0.043 176.360 176.300 0.028 0.000 1.154 241 D CA 0.062 54.120 54.000 0.098 0.000 0.832 241 D CB 0.172 40.968 40.800 -0.006 0.000 1.008 241 D HN 0.110 nan 8.370 nan 0.000 0.506 242 Y N 1.307 121.671 120.300 0.106 0.000 2.379 242 Y HA 0.216 4.766 4.550 0.001 0.000 0.337 242 Y C 1.235 177.228 175.900 0.155 0.000 1.238 242 Y CA 0.284 58.443 58.100 0.098 0.000 1.405 242 Y CB 0.750 39.329 38.460 0.198 0.000 1.310 242 Y HN -0.392 nan 8.280 nan 0.000 0.569 243 R N 1.260 121.928 120.500 0.279 0.000 2.854 243 R HA 0.240 4.581 4.340 0.001 0.000 0.271 243 R C 0.244 176.749 176.300 0.341 0.000 0.994 243 R CA -0.863 55.404 56.100 0.279 0.000 0.945 243 R CB 0.879 31.283 30.300 0.174 0.000 1.194 243 R HN 0.653 nan 8.270 nan 0.000 0.476 244 F N 1.972 122.035 119.950 0.189 0.000 2.120 244 F HA -0.198 4.330 4.527 0.002 0.000 0.300 244 F C 1.423 177.316 175.800 0.155 0.000 1.095 244 F CA 1.966 60.045 58.000 0.132 0.000 1.249 244 F CB 0.200 39.198 39.000 -0.003 0.000 0.995 244 F HN 0.590 nan 8.300 nan 0.000 0.480 245 E N 0.110 120.376 120.200 0.110 0.000 2.401 245 E HA -0.161 4.190 4.350 0.001 0.000 0.199 245 E C 1.469 177.986 176.600 -0.138 0.000 1.023 245 E CA 1.099 57.483 56.400 -0.027 0.000 0.859 245 E CB -0.490 29.241 29.700 0.052 0.000 0.780 245 E HN 0.458 nan 8.360 nan 0.000 0.523 246 D N -0.672 119.599 120.400 -0.215 0.000 2.355 246 D HA -0.020 4.621 4.640 0.001 0.000 0.218 246 D C -0.424 175.534 176.300 -0.570 0.000 1.004 246 D CA 0.426 54.183 54.000 -0.405 0.000 0.880 246 D CB 0.088 40.577 40.800 -0.519 0.000 0.911 246 D HN 0.132 nan 8.370 nan 0.000 0.528 247 F N 1.092 120.889 119.950 -0.254 0.000 2.444 247 F HA 0.321 4.849 4.527 0.001 0.000 0.342 247 F C 0.764 176.349 175.800 -0.359 0.000 1.121 247 F CA -0.738 57.064 58.000 -0.330 0.000 0.997 247 F CB 1.587 40.327 39.000 -0.432 0.000 1.130 247 F HN -0.407 nan 8.300 nan 0.000 0.454 248 E N 3.739 123.843 120.200 -0.159 0.000 2.199 248 E HA 0.390 4.741 4.350 0.001 0.000 0.265 248 E C -0.979 175.495 176.600 -0.209 0.000 0.882 248 E CA -0.505 55.792 56.400 -0.173 0.000 0.759 248 E CB 2.650 32.273 29.700 -0.129 0.000 1.148 248 E HN 0.386 nan 8.360 nan 0.000 0.412 249 I N 2.930 123.368 120.570 -0.220 0.000 2.321 249 I HA 0.214 4.385 4.170 0.001 0.000 0.291 249 I C 0.093 176.140 176.117 -0.116 0.000 0.998 249 I CA -0.515 60.639 61.300 -0.243 0.000 1.227 249 I CB 1.465 39.276 38.000 -0.316 0.000 1.368 249 I HN 0.435 nan 8.210 nan 0.000 0.466 250 E N 3.676 123.825 120.200 -0.085 0.000 2.195 250 E HA 0.615 4.966 4.350 0.001 0.000 0.271 250 E C 0.462 177.074 176.600 0.020 0.000 0.923 250 E CA -0.115 56.269 56.400 -0.027 0.000 0.790 250 E CB 1.533 31.212 29.700 -0.035 0.000 1.155 250 E HN 0.718 nan 8.360 nan 0.000 0.402 251 G N 3.061 111.886 108.800 0.042 0.000 2.182 251 G HA2 -0.292 3.669 3.960 0.001 0.000 0.248 251 G HA3 -0.292 3.669 3.960 0.001 0.000 0.248 251 G C -0.851 174.124 174.900 0.126 0.000 1.042 251 G CA 0.400 45.536 45.100 0.061 0.000 0.775 251 G HN 0.383 nan 8.290 nan 0.000 0.501 252 Y N 1.100 121.389 120.300 -0.020 0.000 2.434 252 Y HA 0.565 5.116 4.550 0.001 0.000 0.341 252 Y C -0.306 175.584 175.900 -0.016 0.000 0.965 252 Y CA -2.060 56.031 58.100 -0.014 0.000 1.205 252 Y CB 1.429 39.878 38.460 -0.018 0.000 1.121 252 Y HN 0.139 nan 8.280 nan 0.000 0.507 253 D N 9.018 129.298 120.400 -0.199 0.000 2.458 253 D HA 0.338 4.979 4.640 0.001 0.000 0.258 253 D C -2.890 173.184 176.300 -0.377 0.000 1.134 253 D CA -1.968 51.871 54.000 -0.268 0.000 0.915 253 D CB 0.957 41.673 40.800 -0.140 0.000 1.028 253 D HN 0.260 nan 8.370 nan 0.000 0.508 254 P HA 0.224 nan 4.420 nan 0.000 0.283 254 P C -0.019 177.144 177.300 -0.228 0.000 1.271 254 P CA -0.487 62.370 63.100 -0.405 0.000 0.841 254 P CB 1.256 32.604 31.700 -0.586 0.000 1.122 255 H N 0.018 119.025 119.070 -0.106 0.000 2.703 255 H HA 0.150 4.707 4.556 0.001 0.000 0.377 255 H C -1.739 173.562 175.328 -0.045 0.000 1.392 255 H CA -0.444 55.574 56.048 -0.051 0.000 1.458 255 H CB -0.609 29.146 29.762 -0.012 0.000 1.529 255 H HN 0.314 nan 8.280 nan 0.000 0.619 256 P HA 0.040 nan 4.420 nan 0.000 0.272 256 P C 0.087 177.428 177.300 0.068 0.000 1.230 256 P CA -0.204 62.933 63.100 0.062 0.000 0.788 256 P CB 0.309 32.043 31.700 0.058 0.000 0.949 257 G N 1.004 109.835 108.800 0.052 0.000 2.554 257 G HA2 0.371 4.332 3.960 0.001 0.000 0.238 257 G HA3 0.371 4.332 3.960 0.001 0.000 0.238 257 G C -0.581 174.369 174.900 0.083 0.000 1.259 257 G CA -0.373 44.764 45.100 0.062 0.000 0.843 257 G HN 0.409 nan 8.290 nan 0.000 0.582 258 I N 1.784 122.428 120.570 0.123 0.000 2.439 258 I HA 0.217 4.388 4.170 0.001 0.000 0.283 258 I C -0.182 176.044 176.117 0.183 0.000 1.023 258 I CA -0.967 60.436 61.300 0.171 0.000 1.100 258 I CB 1.796 39.978 38.000 0.303 0.000 1.238 258 I HN 0.175 nan 8.210 nan 0.000 0.445 259 K N 4.822 125.283 120.400 0.102 0.000 2.270 259 K HA 0.715 5.036 4.320 0.001 0.000 0.276 259 K C -0.279 176.354 176.600 0.056 0.000 1.023 259 K CA -0.179 56.155 56.287 0.080 0.000 0.955 259 K CB 1.904 34.427 32.500 0.039 0.000 0.975 259 K HN 0.728 nan 8.250 nan 0.000 0.471 260 A N 3.721 126.572 122.820 0.052 0.000 2.556 260 A HA 0.642 4.963 4.320 0.001 0.000 0.294 260 A C -2.572 175.049 177.584 0.062 0.000 1.091 260 A CA -1.290 50.724 52.037 -0.039 0.000 0.704 260 A CB 1.219 20.018 19.000 -0.334 0.000 1.300 260 A HN 0.513 nan 8.150 nan 0.000 0.406 261 P HA 0.476 nan 4.420 nan 0.000 0.282 261 P C -0.550 176.846 177.300 0.160 0.000 1.249 261 P CA -0.200 62.966 63.100 0.111 0.000 0.806 261 P CB 1.125 32.856 31.700 0.053 0.000 0.984 262 V N 1.151 121.112 119.914 0.078 0.000 2.607 262 V HA 0.501 4.622 4.120 0.001 0.000 0.289 262 V C 0.770 176.842 176.094 -0.037 0.000 1.053 262 V CA -0.880 61.464 62.300 0.073 0.000 0.996 262 V CB 0.644 32.562 31.823 0.159 0.000 0.995 262 V HN 0.756 nan 8.190 nan 0.000 0.476 263 A N 5.466 128.164 122.820 -0.203 0.000 2.289 263 A HA 0.694 5.014 4.320 0.001 0.000 0.298 263 A C -0.140 177.464 177.584 0.034 0.000 1.208 263 A CA -0.437 51.447 52.037 -0.255 0.000 0.845 263 A CB 0.030 18.582 19.000 -0.747 0.000 1.125 263 A HN 0.616 nan 8.150 nan 0.000 0.517 264 I N 0.000 120.627 120.570 0.095 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.436 61.300 0.226 0.000 1.566 264 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494