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 1sny_1_A DATA FIRST_RESID 1 DATA SEQUENCE HXNSILITGC NRGLGLGLVK ALLNLPQPPQ HLFTTCRNRE QAKELEDLAK DATA SEQUENCE NHSNIHILEI DLRNFDAYDK LVADIEGVTK DQGLNVLFNN AGIAPKSARI DATA SEQUENCE TAVRSQELLD TLQTNTVVPI XLAKACLPLL KKAAKANESQ PXGVGRAAII DATA SEQUENCE NXSSILGSIQ GNTDGGXYAY RTSKSALNAA TKSLSVDLYP QRIXCVSLHP DATA SEQUENCE GWVKTDXGGS SAPLDVPTST GQIVQTISKL GEKQNGGFVN YDGTPLAW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.349 175.328 0.035 0.000 0.993 1 H CA 0.000 56.064 56.048 0.027 0.000 1.023 1 H CB 0.000 29.775 29.762 0.021 0.000 1.292 4 S N 0.406 116.160 115.700 0.091 0.000 2.541 4 S HA 0.735 5.206 4.470 0.001 0.000 0.280 4 S C -0.918 173.792 174.600 0.183 0.000 1.112 4 S CA -0.713 57.623 58.200 0.226 0.000 0.925 4 S CB 2.009 65.418 63.200 0.349 0.000 1.067 4 S HN 0.351 nan 8.310 nan 0.000 0.479 5 I N 2.068 122.792 120.570 0.258 0.000 2.752 5 I HA 0.638 4.809 4.170 0.001 0.000 0.295 5 I C -2.234 174.062 176.117 0.297 0.000 1.219 5 I CA -1.271 60.157 61.300 0.213 0.000 1.030 5 I CB 1.981 40.077 38.000 0.159 0.000 1.259 5 I HN 0.801 nan 8.210 nan 0.000 0.423 6 L N 8.522 129.871 121.223 0.211 0.000 2.325 6 L HA 0.665 5.006 4.340 0.001 0.000 0.281 6 L C -1.535 175.434 176.870 0.164 0.000 1.004 6 L CA -0.138 54.814 54.840 0.187 0.000 0.823 6 L CB 1.285 43.369 42.059 0.043 0.000 1.236 6 L HN 0.439 nan 8.230 nan 0.000 0.415 7 I N 4.159 124.809 120.570 0.134 0.000 2.436 7 I HA 0.394 4.565 4.170 0.001 0.000 0.289 7 I C 0.024 176.155 176.117 0.023 0.000 1.010 7 I CA -0.630 60.709 61.300 0.065 0.000 1.098 7 I CB 2.206 40.189 38.000 -0.030 0.000 1.266 7 I HN 0.675 nan 8.210 nan 0.000 0.434 8 T N 1.328 115.889 114.554 0.012 0.000 2.882 8 T HA 0.569 4.919 4.350 0.001 0.000 0.287 8 T C 0.686 175.374 174.700 -0.020 0.000 0.992 8 T CA -0.173 61.929 62.100 0.003 0.000 1.076 8 T CB 1.522 70.400 68.868 0.016 0.000 0.961 8 T HN 1.121 nan 8.240 nan 0.000 0.490 9 G N 0.979 109.772 108.800 -0.010 0.000 2.462 9 G HA2 -0.185 3.776 3.960 0.001 0.000 0.283 9 G HA3 -0.185 3.776 3.960 0.001 0.000 0.283 9 G C 0.362 175.240 174.900 -0.037 0.000 1.043 9 G CA -0.251 44.840 45.100 -0.015 0.000 1.300 9 G HN 1.041 nan 8.290 nan 0.000 0.518 10 C N 0.760 120.042 119.300 -0.030 0.000 3.183 10 C HA 0.161 4.622 4.460 0.001 0.000 0.285 10 C C 2.199 177.170 174.990 -0.033 0.000 1.313 10 C CA 0.143 59.135 59.018 -0.043 0.000 1.711 10 C CB -0.675 27.042 27.740 -0.039 0.000 2.135 10 C HN 0.881 nan 8.230 nan 0.000 0.651 11 N N 1.269 119.956 118.700 -0.021 0.000 2.409 11 N HA -0.035 4.706 4.740 0.001 0.000 0.179 11 N C 0.719 176.217 175.510 -0.020 0.000 1.032 11 N CA 0.627 53.667 53.050 -0.017 0.000 0.898 11 N CB 0.314 38.796 38.487 -0.008 0.000 0.971 11 N HN 0.548 nan 8.380 nan 0.000 0.441 12 R N -0.922 119.565 120.500 -0.022 0.000 3.029 12 R HA 0.503 4.844 4.340 0.001 0.000 0.239 12 R C 0.978 177.260 176.300 -0.030 0.000 1.351 12 R CA -0.429 55.658 56.100 -0.021 0.000 1.052 12 R CB 0.156 30.449 30.300 -0.011 0.000 1.354 12 R HN 0.024 nan 8.270 nan 0.000 0.499 13 G N 1.077 109.861 108.800 -0.026 0.000 2.668 13 G HA2 -0.355 3.606 3.960 0.001 0.000 0.838 13 G HA3 -0.355 3.606 3.960 0.001 0.000 0.838 13 G C 1.005 175.876 174.900 -0.048 0.000 1.199 13 G CA 1.135 46.217 45.100 -0.031 0.000 0.869 13 G HN 0.487 nan 8.290 nan 0.000 0.699 14 L N 1.068 122.261 121.223 -0.050 0.000 2.129 14 L HA -0.070 4.271 4.340 0.001 0.000 0.212 14 L C 3.279 180.073 176.870 -0.126 0.000 1.087 14 L CA 1.605 56.398 54.840 -0.078 0.000 0.757 14 L CB -1.146 40.875 42.059 -0.064 0.000 0.896 14 L HN 0.662 nan 8.230 nan 0.000 0.434 15 G N 0.550 109.276 108.800 -0.123 0.000 2.459 15 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 15 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 15 G C 1.575 176.404 174.900 -0.118 0.000 1.183 15 G CA 0.889 45.898 45.100 -0.152 0.000 0.776 15 G HN 0.251 nan 8.290 nan 0.000 0.552 16 L N 1.526 122.700 121.223 -0.082 0.000 2.093 16 L HA 0.192 4.532 4.340 0.001 0.000 0.208 16 L C 2.775 179.601 176.870 -0.074 0.000 1.085 16 L CA 2.226 57.024 54.840 -0.069 0.000 0.755 16 L CB -0.888 41.139 42.059 -0.052 0.000 0.904 16 L HN 0.167 nan 8.230 nan 0.000 0.435 17 G N -0.471 108.284 108.800 -0.075 0.000 2.422 17 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 17 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 17 G C 1.586 176.444 174.900 -0.070 0.000 1.146 17 G CA 1.036 46.095 45.100 -0.069 0.000 0.769 17 G HN 0.427 nan 8.290 nan 0.000 0.547 18 L N 0.209 121.376 121.223 -0.093 0.000 2.056 18 L HA -0.078 4.263 4.340 0.001 0.000 0.207 18 L C 3.009 179.841 176.870 -0.065 0.000 1.078 18 L CA 0.401 55.191 54.840 -0.084 0.000 0.749 18 L CB -0.532 41.422 42.059 -0.174 0.000 0.901 18 L HN 0.084 nan 8.230 nan 0.000 0.433 19 V N 0.242 120.107 119.914 -0.081 0.000 2.252 19 V HA -0.348 3.773 4.120 0.001 0.000 0.249 19 V C 2.492 178.530 176.094 -0.093 0.000 1.056 19 V CA 2.013 64.266 62.300 -0.078 0.000 1.022 19 V CB -0.627 31.145 31.823 -0.085 0.000 0.641 19 V HN 0.442 nan 8.190 nan 0.000 0.445 20 K N 0.341 120.684 120.400 -0.095 0.000 2.063 20 K HA -0.149 4.172 4.320 0.001 0.000 0.208 20 K C 2.289 178.848 176.600 -0.069 0.000 1.048 20 K CA 1.560 57.787 56.287 -0.100 0.000 0.928 20 K CB -0.486 31.967 32.500 -0.078 0.000 0.713 20 K HN 0.486 nan 8.250 nan 0.000 0.442 21 A N 1.346 124.139 122.820 -0.045 0.000 1.972 21 A HA -0.104 4.217 4.320 0.001 0.000 0.219 21 A C 2.108 179.687 177.584 -0.009 0.000 1.169 21 A CA 1.145 53.170 52.037 -0.020 0.000 0.635 21 A CB -0.542 18.454 19.000 -0.006 0.000 0.810 21 A HN 0.155 nan 8.150 nan 0.000 0.446 22 L N -0.679 120.535 121.223 -0.014 0.000 2.093 22 L HA -0.156 4.185 4.340 0.001 0.000 0.208 22 L C 2.502 179.366 176.870 -0.010 0.000 1.085 22 L CA 0.917 55.757 54.840 0.001 0.000 0.755 22 L CB -0.464 41.596 42.059 0.002 0.000 0.904 22 L HN 0.385 nan 8.230 nan 0.000 0.435 23 L N -0.387 120.806 121.223 -0.050 0.000 2.056 23 L HA -0.185 4.156 4.340 0.001 0.000 0.207 23 L C 2.026 178.889 176.870 -0.013 0.000 1.078 23 L CA 0.959 55.763 54.840 -0.059 0.000 0.749 23 L CB -0.688 41.262 42.059 -0.182 0.000 0.901 23 L HN 0.359 nan 8.230 nan 0.000 0.433 24 N N 0.565 119.257 118.700 -0.015 0.000 2.585 24 N HA -0.024 4.717 4.740 0.001 0.000 0.188 24 N C 0.537 176.057 175.510 0.017 0.000 1.102 24 N CA 0.584 53.636 53.050 0.005 0.000 0.920 24 N CB -0.379 38.107 38.487 -0.001 0.000 0.963 24 N HN 0.304 nan 8.380 nan 0.000 0.447 25 L N 2.245 123.482 121.223 0.024 0.000 2.426 25 L HA 0.071 4.411 4.340 0.001 0.000 0.271 25 L C -0.554 176.342 176.870 0.042 0.000 1.169 25 L CA -1.284 53.579 54.840 0.038 0.000 0.836 25 L CB 0.349 42.440 42.059 0.054 0.000 1.112 25 L HN -0.055 nan 8.230 nan 0.000 0.465 26 P HA -0.202 nan 4.420 nan 0.000 0.216 26 P C 0.022 177.341 177.300 0.031 0.000 1.153 26 P CA 1.463 64.580 63.100 0.028 0.000 0.858 26 P CB 0.260 31.973 31.700 0.022 0.000 0.789 27 Q N 0.899 120.734 119.800 0.058 0.000 2.706 27 Q HA 0.309 4.650 4.340 0.001 0.000 0.250 27 Q C -2.204 173.916 176.000 0.201 0.000 1.120 27 Q CA -2.168 53.678 55.803 0.072 0.000 0.972 27 Q CB 0.914 29.659 28.738 0.011 0.000 1.173 27 Q HN 0.339 nan 8.270 nan 0.000 0.522 28 P HA 0.111 nan 4.420 nan 0.000 0.270 28 P C -2.529 174.868 177.300 0.161 0.000 1.223 28 P CA -1.229 61.938 63.100 0.112 0.000 0.785 28 P CB 0.099 31.835 31.700 0.060 0.000 0.923 29 P HA 0.058 nan 4.420 nan 0.000 0.269 29 P C 1.021 178.336 177.300 0.025 0.000 1.209 29 P CA 0.090 63.198 63.100 0.012 0.000 0.776 29 P CB 0.281 31.976 31.700 -0.008 0.000 0.876 30 Q N 1.631 121.423 119.800 -0.013 0.000 2.172 30 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 30 Q C -0.121 175.656 176.000 -0.373 0.000 0.964 30 Q CA 1.234 56.914 55.803 -0.205 0.000 0.855 30 Q CB 0.185 28.745 28.738 -0.296 0.000 0.918 30 Q HN 0.509 nan 8.270 nan 0.000 0.444 31 H N 0.150 119.266 119.070 0.077 0.000 2.906 31 H HA 0.307 4.863 4.556 0.001 0.000 0.324 31 H C -1.423 173.899 175.328 -0.010 0.000 0.973 31 H CA -0.445 55.619 56.048 0.026 0.000 1.321 31 H CB 1.095 30.888 29.762 0.052 0.000 1.535 31 H HN 0.160 nan 8.280 nan 0.000 0.518 32 L N 4.952 126.189 121.223 0.023 0.000 2.335 32 L HA 0.334 4.675 4.340 0.001 0.000 0.268 32 L C -0.963 175.893 176.870 -0.023 0.000 1.037 32 L CA -0.737 54.122 54.840 0.032 0.000 0.895 32 L CB -0.044 42.010 42.059 -0.008 0.000 1.266 32 L HN 0.305 nan 8.230 nan 0.000 0.439 33 F N 2.017 122.064 119.950 0.162 0.000 2.427 33 F HA 0.376 4.904 4.527 0.001 0.000 0.352 33 F C 0.960 176.800 175.800 0.066 0.000 1.100 33 F CA -0.306 57.768 58.000 0.123 0.000 1.191 33 F CB 1.507 40.541 39.000 0.057 0.000 1.128 33 F HN 0.334 nan 8.300 nan 0.000 0.533 34 T N -0.854 113.817 114.554 0.196 0.000 2.881 34 T HA 0.619 4.970 4.350 0.001 0.000 0.290 34 T C -0.308 174.445 174.700 0.088 0.000 1.000 34 T CA -0.898 61.263 62.100 0.102 0.000 0.978 34 T CB 1.358 70.251 68.868 0.042 0.000 0.997 34 T HN 0.648 nan 8.240 nan 0.000 0.443 35 T N -0.444 114.143 114.554 0.056 0.000 2.943 35 T HA 0.782 5.133 4.350 0.001 0.000 0.284 35 T C 0.259 174.972 174.700 0.021 0.000 1.015 35 T CA -0.674 61.449 62.100 0.038 0.000 1.042 35 T CB 0.699 69.577 68.868 0.017 0.000 1.055 35 T HN 1.719 nan 8.240 nan 0.000 0.500 36 C N 1.140 120.452 119.300 0.020 0.000 3.302 36 C HA 0.587 5.048 4.460 0.001 0.000 0.347 36 C C 1.050 176.049 174.990 0.014 0.000 1.218 36 C CA -1.062 57.964 59.018 0.013 0.000 1.234 36 C CB 0.871 28.617 27.740 0.010 0.000 1.551 36 C HN 1.057 nan 8.230 nan 0.000 0.501 37 R N 0.608 121.115 120.500 0.011 0.000 2.161 37 R HA 0.068 4.409 4.340 0.001 0.000 0.213 37 R C 0.135 176.442 176.300 0.010 0.000 1.055 37 R CA 1.056 57.163 56.100 0.011 0.000 0.996 37 R CB -0.019 30.286 30.300 0.008 0.000 0.901 37 R HN 0.750 nan 8.270 nan 0.000 0.456 38 N N 0.479 119.184 118.700 0.009 0.000 2.617 38 N HA 0.096 4.836 4.740 0.001 0.000 0.263 38 N C 0.172 175.688 175.510 0.009 0.000 1.074 38 N CA -0.272 52.784 53.050 0.009 0.000 0.841 38 N CB 1.056 39.547 38.487 0.006 0.000 1.221 38 N HN -0.138 nan 8.380 nan 0.000 0.529 39 R N 2.138 122.645 120.500 0.012 0.000 2.120 39 R HA -0.141 4.200 4.340 0.001 0.000 0.234 39 R C 1.745 178.050 176.300 0.009 0.000 1.123 39 R CA 2.231 58.339 56.100 0.013 0.000 0.975 39 R CB 0.030 30.341 30.300 0.017 0.000 0.866 39 R HN 0.653 nan 8.270 nan 0.000 0.446 40 E N 0.058 120.263 120.200 0.008 0.000 2.097 40 E HA -0.239 4.112 4.350 0.001 0.000 0.196 40 E C 1.575 178.177 176.600 0.005 0.000 1.000 40 E CA 1.982 58.385 56.400 0.006 0.000 0.804 40 E CB -1.001 28.703 29.700 0.006 0.000 0.740 40 E HN 0.772 nan 8.360 nan 0.000 0.454 41 Q N -1.653 118.149 119.800 0.004 0.000 2.860 41 Q HA 0.699 5.040 4.340 0.001 0.000 0.207 41 Q C 1.897 177.898 176.000 0.002 0.000 1.139 41 Q CA 0.963 56.767 55.803 0.002 0.000 0.661 41 Q CB -0.795 27.945 28.738 0.002 0.000 4.670 41 Q HN 2.055 nan 8.270 nan 0.000 0.380 42 A N -1.694 121.126 122.820 -0.000 0.000 2.511 42 A HA -0.013 4.308 4.320 0.001 0.000 0.297 42 A C 1.562 179.145 177.584 -0.002 0.000 1.476 42 A CA 2.411 54.447 52.037 -0.002 0.000 0.757 42 A CB -2.512 16.488 19.000 -0.001 0.000 1.072 42 A HN 1.968 nan 8.150 nan 0.000 0.413 43 K N 0.150 120.549 120.400 -0.002 0.000 2.032 43 K HA -0.173 4.148 4.320 0.001 0.000 0.209 43 K C 1.820 178.418 176.600 -0.002 0.000 1.048 43 K CA 2.215 58.502 56.287 -0.001 0.000 0.927 43 K CB -0.647 31.852 32.500 -0.002 0.000 0.712 43 K HN 0.959 nan 8.250 nan 0.000 0.441 44 E N -0.251 119.946 120.200 -0.005 0.000 2.085 44 E HA -0.162 4.189 4.350 0.001 0.000 0.194 44 E C 2.046 178.641 176.600 -0.009 0.000 0.994 44 E CA 1.358 57.753 56.400 -0.007 0.000 0.801 44 E CB -0.119 29.573 29.700 -0.013 0.000 0.743 44 E HN 0.393 nan 8.360 nan 0.000 0.453 45 L N 1.086 122.302 121.223 -0.012 0.000 2.072 45 L HA -0.082 4.259 4.340 0.001 0.000 0.205 45 L C 2.167 179.034 176.870 -0.006 0.000 1.079 45 L CA 1.929 56.761 54.840 -0.015 0.000 0.752 45 L CB -0.384 41.666 42.059 -0.014 0.000 0.906 45 L HN 0.091 nan 8.230 nan 0.000 0.436 46 E N 0.470 120.670 120.200 -0.001 0.000 2.204 46 E HA -0.139 4.212 4.350 0.001 0.000 0.194 46 E C 1.910 178.515 176.600 0.007 0.000 0.989 46 E CA 1.659 58.061 56.400 0.003 0.000 0.824 46 E CB -0.470 29.232 29.700 0.004 0.000 0.756 46 E HN 0.684 nan 8.360 nan 0.000 0.477 47 D N 0.097 120.503 120.400 0.010 0.000 2.137 47 D HA -0.001 4.639 4.640 0.001 0.000 0.202 47 D C 2.123 178.450 176.300 0.044 0.000 0.970 47 D CA 1.140 55.151 54.000 0.018 0.000 0.837 47 D CB -0.639 40.169 40.800 0.014 0.000 0.981 47 D HN 0.226 nan 8.370 nan 0.000 0.475 48 L N -0.001 121.250 121.223 0.046 0.000 2.131 48 L HA -0.025 4.316 4.340 0.001 0.000 0.210 48 L C 3.281 180.236 176.870 0.143 0.000 1.092 48 L CA 1.170 56.068 54.840 0.095 0.000 0.759 48 L CB -0.268 41.776 42.059 -0.024 0.000 0.903 48 L HN 0.379 nan 8.230 nan 0.000 0.435 49 A N 0.200 123.049 122.820 0.048 0.000 1.873 49 A HA -0.186 4.135 4.320 0.001 0.000 0.215 49 A C 2.236 179.829 177.584 0.015 0.000 1.186 49 A CA 1.370 53.418 52.037 0.017 0.000 0.616 49 A CB -0.304 18.690 19.000 -0.010 0.000 0.823 49 A HN 0.297 nan 8.150 nan 0.000 0.442 50 K N -0.550 119.857 120.400 0.012 0.000 2.442 50 K HA -0.073 4.248 4.320 0.001 0.000 0.198 50 K C 0.694 177.276 176.600 -0.030 0.000 1.044 50 K CA 1.227 57.509 56.287 -0.009 0.000 0.948 50 K CB -0.124 32.372 32.500 -0.006 0.000 0.762 50 K HN 0.423 nan 8.250 nan 0.000 0.472 51 N N -0.726 117.964 118.700 -0.016 0.000 2.273 51 N HA 0.031 4.772 4.740 0.001 0.000 0.192 51 N C -0.815 174.451 175.510 -0.407 0.000 1.132 51 N CA 0.268 53.219 53.050 -0.165 0.000 0.887 51 N CB 0.719 39.126 38.487 -0.133 0.000 1.048 51 N HN 0.103 nan 8.380 nan 0.000 0.490 52 H N -1.267 117.766 119.070 -0.061 0.000 2.970 52 H HA 0.260 4.817 4.556 0.001 0.000 0.315 52 H C 0.527 175.786 175.328 -0.114 0.000 0.992 52 H CA -0.746 55.257 56.048 -0.075 0.000 1.363 52 H CB 1.293 31.013 29.762 -0.070 0.000 1.532 52 H HN -0.021 nan 8.280 nan 0.000 0.514 53 S N 1.779 117.451 115.700 -0.046 0.000 2.481 53 S HA -0.181 4.290 4.470 0.001 0.000 0.231 53 S C 1.637 176.107 174.600 -0.215 0.000 0.996 53 S CA 0.805 58.936 58.200 -0.115 0.000 0.942 53 S CB -0.055 63.098 63.200 -0.080 0.000 0.768 53 S HN 0.738 nan 8.310 nan 0.000 0.520 54 N N 1.837 120.449 118.700 -0.146 0.000 2.512 54 N HA 0.013 4.754 4.740 0.001 0.000 0.183 54 N C 0.413 175.733 175.510 -0.316 0.000 1.073 54 N CA 0.237 53.177 53.050 -0.184 0.000 0.911 54 N CB -0.526 37.914 38.487 -0.079 0.000 0.964 54 N HN 0.473 nan 8.380 nan 0.000 0.447 55 I N 1.669 122.061 120.570 -0.296 0.000 2.441 55 I HA 0.066 4.237 4.170 0.001 0.000 0.287 55 I C -0.068 175.767 176.117 -0.470 0.000 1.049 55 I CA -0.216 60.922 61.300 -0.270 0.000 1.381 55 I CB 0.507 38.433 38.000 -0.123 0.000 1.409 55 I HN 0.021 nan 8.210 nan 0.000 0.523 56 H N 7.194 126.155 119.070 -0.181 0.000 2.727 56 H HA 0.467 5.023 4.556 0.002 0.000 0.330 56 H C -0.563 174.742 175.328 -0.039 0.000 0.986 56 H CA -0.527 55.422 56.048 -0.166 0.000 1.251 56 H CB 1.899 31.401 29.762 -0.433 0.000 1.493 56 H HN 0.396 nan 8.280 nan 0.000 0.515 57 I N 5.073 125.699 120.570 0.094 0.000 2.315 57 I HA 0.180 4.351 4.170 0.001 0.000 0.291 57 I C -0.094 176.090 176.117 0.112 0.000 1.006 57 I CA -0.359 60.992 61.300 0.086 0.000 1.265 57 I CB 0.985 39.011 38.000 0.044 0.000 1.387 57 I HN 0.236 nan 8.210 nan 0.000 0.475 58 L N 6.506 127.799 121.223 0.116 0.000 2.333 58 L HA 0.475 4.816 4.340 0.001 0.000 0.280 58 L C -0.108 176.799 176.870 0.061 0.000 1.004 58 L CA -0.522 54.378 54.840 0.100 0.000 0.820 58 L CB 1.856 43.985 42.059 0.118 0.000 1.247 58 L HN 0.589 nan 8.230 nan 0.000 0.416 59 E N 4.816 125.045 120.200 0.048 0.000 2.174 59 E HA 0.691 5.042 4.350 0.001 0.000 0.282 59 E C -1.240 175.378 176.600 0.031 0.000 0.992 59 E CA -0.453 55.968 56.400 0.034 0.000 0.803 59 E CB 1.864 31.582 29.700 0.030 0.000 1.090 59 E HN 0.575 nan 8.360 nan 0.000 0.396 60 I N 2.817 123.402 120.570 0.025 0.000 2.793 60 I HA 0.172 4.342 4.170 0.001 0.000 0.295 60 I C -2.170 173.961 176.117 0.023 0.000 1.610 60 I CA -0.689 60.628 61.300 0.029 0.000 0.986 60 I CB 2.072 40.091 38.000 0.033 0.000 1.402 60 I HN 0.502 nan 8.210 nan 0.000 0.500 61 D N 6.971 127.385 120.400 0.023 0.000 2.427 61 D HA 0.321 4.962 4.640 0.001 0.000 0.226 61 D C 1.058 177.370 176.300 0.019 0.000 1.076 61 D CA -0.319 53.686 54.000 0.008 0.000 0.849 61 D CB 1.390 42.182 40.800 -0.014 0.000 1.052 61 D HN 0.637 nan 8.370 nan 0.000 0.515 62 L N 3.223 124.471 121.223 0.041 0.000 2.357 62 L HA -0.179 4.162 4.340 0.001 0.000 0.220 62 L C 2.223 179.083 176.870 -0.017 0.000 1.123 62 L CA 0.919 55.830 54.840 0.119 0.000 0.782 62 L CB -0.201 41.916 42.059 0.097 0.000 0.910 62 L HN 0.279 nan 8.230 nan 0.000 0.442 63 R N -0.114 120.278 120.500 -0.181 0.000 2.280 63 R HA 0.001 4.342 4.340 0.001 0.000 0.207 63 R C 0.262 176.132 176.300 -0.715 0.000 1.043 63 R CA 0.253 56.074 56.100 -0.465 0.000 1.006 63 R CB -0.137 30.019 30.300 -0.240 0.000 0.885 63 R HN 0.389 nan 8.270 nan 0.000 0.467 64 N N 1.388 119.852 118.700 -0.393 0.000 2.868 64 N HA 0.029 4.770 4.740 0.001 0.000 0.252 64 N C 0.100 175.401 175.510 -0.348 0.000 1.130 64 N CA 0.103 52.972 53.050 -0.302 0.000 1.026 64 N CB 0.233 38.661 38.487 -0.097 0.000 1.335 64 N HN 0.119 nan 8.380 nan 0.000 0.516 65 F N 0.432 120.180 119.950 -0.335 0.000 2.236 65 F HA -0.168 4.360 4.527 0.002 0.000 0.302 65 F C 1.672 177.198 175.800 -0.456 0.000 1.073 65 F CA 0.675 58.242 58.000 -0.720 0.000 1.336 65 F CB 0.190 38.900 39.000 -0.484 0.000 1.040 65 F HN 0.209 nan 8.300 nan 0.000 0.507 66 D N 0.165 120.535 120.400 -0.050 0.000 2.317 66 D HA -0.017 4.624 4.640 0.001 0.000 0.211 66 D C 2.122 178.450 176.300 0.046 0.000 0.966 66 D CA 0.923 54.925 54.000 0.002 0.000 0.876 66 D CB -0.126 40.679 40.800 0.009 0.000 0.927 66 D HN 0.301 nan 8.370 nan 0.000 0.519 67 A N -0.262 122.605 122.820 0.078 0.000 2.208 67 A HA -0.029 4.292 4.320 0.001 0.000 0.209 67 A C 1.709 179.458 177.584 0.275 0.000 1.161 67 A CA 0.117 52.243 52.037 0.148 0.000 0.782 67 A CB -0.626 18.452 19.000 0.131 0.000 0.816 67 A HN 0.278 nan 8.150 nan 0.000 0.477 68 Y N -0.018 120.310 120.300 0.046 0.000 2.181 68 Y HA -0.236 4.315 4.550 0.001 0.000 0.288 68 Y C 2.202 178.112 175.900 0.017 0.000 1.146 68 Y CA 0.535 58.660 58.100 0.041 0.000 1.164 68 Y CB -0.091 38.415 38.460 0.076 0.000 0.982 68 Y HN 0.277 nan 8.280 nan 0.000 0.515 69 D N 0.430 120.944 120.400 0.189 0.000 2.149 69 D HA -0.209 4.432 4.640 0.001 0.000 0.194 69 D C 1.901 178.235 176.300 0.056 0.000 1.001 69 D CA 1.433 55.489 54.000 0.094 0.000 0.849 69 D CB -0.210 40.629 40.800 0.065 0.000 0.939 69 D HN 0.259 nan 8.370 nan 0.000 0.449 70 K N -0.159 120.277 120.400 0.060 0.000 2.167 70 K HA -0.068 4.253 4.320 0.001 0.000 0.203 70 K C 2.098 178.704 176.600 0.010 0.000 1.052 70 K CA 0.120 56.426 56.287 0.032 0.000 0.956 70 K CB -0.069 32.454 32.500 0.037 0.000 0.735 70 K HN -0.002 nan 8.250 nan 0.000 0.451 71 L N 1.067 122.299 121.223 0.015 0.000 1.989 71 L HA -0.178 4.163 4.340 0.001 0.000 0.211 71 L C 1.986 178.801 176.870 -0.092 0.000 1.071 71 L CA 1.573 56.389 54.840 -0.040 0.000 0.749 71 L CB -0.519 41.493 42.059 -0.079 0.000 0.890 71 L HN -0.052 nan 8.230 nan 0.000 0.431 72 V N -0.069 119.798 119.914 -0.077 0.000 2.490 72 V HA -0.278 3.843 4.120 0.001 0.000 0.250 72 V C 2.730 178.765 176.094 -0.099 0.000 1.061 72 V CA 1.459 63.696 62.300 -0.106 0.000 1.064 72 V CB -1.205 30.584 31.823 -0.057 0.000 0.670 72 V HN 0.630 nan 8.190 nan 0.000 0.461 73 A N 0.131 122.918 122.820 -0.056 0.000 1.858 73 A HA -0.246 4.075 4.320 0.001 0.000 0.216 73 A C 2.015 179.563 177.584 -0.061 0.000 1.190 73 A CA 1.991 54.002 52.037 -0.045 0.000 0.617 73 A CB -0.653 18.337 19.000 -0.017 0.000 0.827 73 A HN 0.535 nan 8.150 nan 0.000 0.443 74 D N 0.118 120.484 120.400 -0.057 0.000 2.149 74 D HA -0.141 4.500 4.640 0.001 0.000 0.198 74 D C 1.890 178.130 176.300 -0.100 0.000 0.990 74 D CA 1.280 55.254 54.000 -0.044 0.000 0.839 74 D CB -0.384 40.413 40.800 -0.005 0.000 0.948 74 D HN 0.551 nan 8.370 nan 0.000 0.460 75 I N 0.875 121.302 120.570 -0.240 0.000 2.163 75 I HA -0.226 3.945 4.170 0.001 0.000 0.240 75 I C 2.551 178.502 176.117 -0.276 0.000 1.081 75 I CA 1.041 62.047 61.300 -0.490 0.000 1.353 75 I CB -0.270 37.316 38.000 -0.689 0.000 1.054 75 I HN -0.032 nan 8.210 nan 0.000 0.407 76 E N 1.089 121.177 120.200 -0.186 0.000 2.130 76 E HA -0.222 4.129 4.350 0.001 0.000 0.196 76 E C 2.229 178.781 176.600 -0.081 0.000 0.998 76 E CA 1.404 57.735 56.400 -0.114 0.000 0.806 76 E CB -0.229 29.423 29.700 -0.081 0.000 0.738 76 E HN 0.538 nan 8.360 nan 0.000 0.459 77 G N 0.044 108.802 108.800 -0.070 0.000 2.432 77 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 77 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 77 G C 1.562 176.430 174.900 -0.053 0.000 1.135 77 G CA 0.999 46.073 45.100 -0.045 0.000 0.767 77 G HN 0.233 nan 8.290 nan 0.000 0.550 78 V N 1.171 121.034 119.914 -0.085 0.000 2.379 78 V HA -0.086 4.035 4.120 0.001 0.000 0.243 78 V C 3.234 179.213 176.094 -0.192 0.000 1.035 78 V CA 2.308 64.516 62.300 -0.153 0.000 1.035 78 V CB -0.522 31.165 31.823 -0.227 0.000 0.673 78 V HN 0.608 nan 8.190 nan 0.000 0.457 79 T N -3.149 111.320 114.554 -0.142 0.000 2.896 79 T HA 0.015 4.366 4.350 0.001 0.000 0.263 79 T C 1.136 175.834 174.700 -0.003 0.000 1.050 79 T CA 0.880 62.949 62.100 -0.053 0.000 1.140 79 T CB 0.152 69.012 68.868 -0.013 0.000 0.877 79 T HN 0.501 nan 8.240 nan 0.000 0.457 80 K N 1.126 121.511 120.400 -0.026 0.000 1.941 80 K HA -0.222 4.099 4.320 0.001 0.000 0.187 80 K C 0.847 177.447 176.600 0.000 0.000 1.490 80 K CA 1.563 57.844 56.287 -0.009 0.000 0.446 80 K CB -1.618 30.886 32.500 0.007 0.000 0.688 80 K HN 0.556 nan 8.250 nan 0.000 0.803 81 D N 1.300 121.707 120.400 0.012 0.000 2.403 81 D HA -0.159 4.482 4.640 0.001 0.000 0.227 81 D C 1.141 177.454 176.300 0.022 0.000 0.995 81 D CA 1.165 55.173 54.000 0.014 0.000 0.928 81 D CB 0.002 40.812 40.800 0.016 0.000 0.887 81 D HN 0.277 nan 8.370 nan 0.000 0.529 82 Q N 0.399 120.220 119.800 0.035 0.000 2.408 82 Q HA 0.197 4.538 4.340 0.001 0.000 0.205 82 Q C 1.410 177.433 176.000 0.038 0.000 0.919 82 Q CA 0.643 56.476 55.803 0.049 0.000 0.932 82 Q CB 0.426 29.216 28.738 0.087 0.000 1.058 82 Q HN 0.475 nan 8.270 nan 0.000 0.517 83 G N 1.525 110.335 108.800 0.016 0.000 2.641 83 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 83 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 83 G C -0.766 174.134 174.900 0.000 0.000 1.315 83 G CA -0.032 45.065 45.100 -0.006 0.000 0.907 83 G HN 0.316 nan 8.290 nan 0.000 0.572 84 L N 0.362 121.574 121.223 -0.018 0.000 2.325 84 L HA 0.636 4.977 4.340 0.001 0.000 0.281 84 L C 0.934 177.811 176.870 0.011 0.000 1.004 84 L CA -0.247 54.587 54.840 -0.010 0.000 0.823 84 L CB 1.389 43.406 42.059 -0.070 0.000 1.236 84 L HN 0.590 nan 8.230 nan 0.000 0.415 85 N N 2.505 121.226 118.700 0.035 0.000 2.216 85 N HA 0.055 4.796 4.740 0.001 0.000 0.183 85 N C -0.583 174.937 175.510 0.016 0.000 1.017 85 N CA 0.845 53.908 53.050 0.022 0.000 0.861 85 N CB 0.282 38.779 38.487 0.016 0.000 0.986 85 N HN 0.354 nan 8.380 nan 0.000 0.428 86 V N 1.057 120.992 119.914 0.035 0.000 2.686 86 V HA 0.341 4.462 4.120 0.001 0.000 0.306 86 V C -1.389 174.741 176.094 0.060 0.000 1.065 86 V CA -0.974 61.347 62.300 0.035 0.000 0.894 86 V CB 2.284 34.133 31.823 0.044 0.000 1.004 86 V HN -0.007 nan 8.190 nan 0.000 0.424 87 L N 5.103 126.350 121.223 0.040 0.000 2.298 87 L HA 0.614 4.955 4.340 0.001 0.000 0.284 87 L C -1.178 175.763 176.870 0.119 0.000 1.013 87 L CA 0.041 54.921 54.840 0.066 0.000 0.824 87 L CB 0.868 42.942 42.059 0.024 0.000 1.221 87 L HN 0.617 nan 8.230 nan 0.000 0.418 88 F N 5.383 125.348 119.950 0.025 0.000 2.311 88 F HA 0.436 4.964 4.527 0.002 0.000 0.371 88 F C 0.313 176.132 175.800 0.033 0.000 1.083 88 F CA -0.922 57.099 58.000 0.035 0.000 1.113 88 F CB 0.578 39.602 39.000 0.041 0.000 1.349 88 F HN 0.543 nan 8.300 nan 0.000 0.470 89 N N 4.477 123.420 118.700 0.405 0.000 2.406 89 N HA -0.059 4.682 4.740 0.001 0.000 0.269 89 N C 0.300 175.987 175.510 0.295 0.000 1.210 89 N CA 0.358 53.559 53.050 0.252 0.000 0.966 89 N CB 0.723 39.309 38.487 0.165 0.000 1.293 89 N HN 0.699 nan 8.380 nan 0.000 0.491 90 N N 1.469 120.257 118.700 0.146 0.000 2.397 90 N HA 0.065 4.806 4.740 0.001 0.000 0.190 90 N C -0.039 175.503 175.510 0.053 0.000 1.099 90 N CA -0.219 52.859 53.050 0.047 0.000 0.876 90 N CB 0.295 38.662 38.487 -0.201 0.000 1.143 90 N HN 0.412 nan 8.380 nan 0.000 0.468 91 A N 0.090 122.940 122.820 0.050 0.000 2.566 91 A HA 0.509 4.830 4.320 0.001 0.000 0.245 91 A C 0.583 178.218 177.584 0.085 0.000 1.056 91 A CA 0.743 52.813 52.037 0.055 0.000 0.757 91 A CB -0.658 18.371 19.000 0.049 0.000 0.979 91 A HN 0.428 nan 8.150 nan 0.000 0.508 92 G N 0.824 109.680 108.800 0.094 0.000 2.660 92 G HA2 0.640 4.601 3.960 0.001 0.000 0.290 92 G HA3 0.640 4.601 3.960 0.001 0.000 0.290 92 G C -0.863 174.119 174.900 0.136 0.000 1.432 92 G CA -0.150 45.027 45.100 0.130 0.000 0.807 92 G HN 1.486 nan 8.290 nan 0.000 0.485 93 I N -2.683 117.991 120.570 0.174 0.000 2.894 93 I HA 0.911 5.081 4.170 0.001 0.000 0.302 93 I C -0.523 175.726 176.117 0.221 0.000 1.188 93 I CA -1.564 59.826 61.300 0.149 0.000 1.014 93 I CB 2.568 40.631 38.000 0.106 0.000 1.242 93 I HN 0.902 nan 8.210 nan 0.000 0.430 94 A N 4.782 127.661 122.820 0.099 0.000 2.446 94 A HA 0.783 5.104 4.320 0.001 0.000 0.282 94 A C -2.484 175.094 177.584 -0.009 0.000 1.102 94 A CA -1.074 50.961 52.037 -0.004 0.000 0.737 94 A CB 0.434 19.188 19.000 -0.410 0.000 1.212 94 A HN 0.709 nan 8.150 nan 0.000 0.434 95 P HA 0.235 nan 4.420 nan 0.000 0.273 95 P C -0.515 176.790 177.300 0.007 0.000 1.250 95 P CA -0.226 62.895 63.100 0.035 0.000 0.793 95 P CB 0.633 32.371 31.700 0.063 0.000 1.011 96 K N 0.274 120.682 120.400 0.014 0.000 2.414 96 K HA 0.133 4.453 4.320 0.001 0.000 0.272 96 K C 0.838 177.449 176.600 0.017 0.000 0.993 96 K CA -0.092 56.200 56.287 0.008 0.000 0.964 96 K CB 0.096 32.605 32.500 0.015 0.000 0.925 96 K HN 0.416 nan 8.250 nan 0.000 0.487 97 S N 0.991 116.696 115.700 0.008 0.000 2.558 97 S HA 0.260 4.731 4.470 0.001 0.000 0.291 97 S C -0.575 174.049 174.600 0.040 0.000 1.306 97 S CA -0.130 58.082 58.200 0.020 0.000 1.056 97 S CB 0.183 63.387 63.200 0.008 0.000 0.836 97 S HN 0.626 nan 8.310 nan 0.000 0.504 98 A N 4.703 127.563 122.820 0.066 0.000 2.577 98 A HA 0.592 4.913 4.320 0.001 0.000 0.297 98 A C -0.534 177.117 177.584 0.110 0.000 1.060 98 A CA -0.895 51.185 52.037 0.073 0.000 0.697 98 A CB 1.080 20.120 19.000 0.066 0.000 1.281 98 A HN 0.871 nan 8.150 nan 0.000 0.402 99 R N 0.982 121.532 120.500 0.084 0.000 2.679 99 R HA 0.243 4.584 4.340 0.001 0.000 0.269 99 R C 1.274 177.617 176.300 0.071 0.000 1.076 99 R CA -0.433 55.727 56.100 0.100 0.000 1.160 99 R CB 0.434 30.771 30.300 0.061 0.000 1.054 99 R HN 0.757 nan 8.270 nan 0.000 0.507 100 I N 1.744 122.353 120.570 0.066 0.000 2.315 100 I HA -0.291 3.880 4.170 0.001 0.000 0.251 100 I C 1.863 177.911 176.117 -0.116 0.000 1.125 100 I CA 2.069 63.274 61.300 -0.157 0.000 1.392 100 I CB -0.330 37.550 38.000 -0.201 0.000 1.065 100 I HN 0.833 nan 8.210 nan 0.000 0.424 101 T N -1.835 112.693 114.554 -0.043 0.000 3.163 101 T HA 0.186 4.537 4.350 0.001 0.000 0.260 101 T C 1.296 175.980 174.700 -0.027 0.000 1.156 101 T CA 0.673 62.752 62.100 -0.034 0.000 1.072 101 T CB -0.432 68.428 68.868 -0.012 0.000 0.937 101 T HN 0.410 nan 8.240 nan 0.000 0.528 102 A N 0.320 123.127 122.820 -0.021 0.000 2.551 102 A HA 0.609 4.930 4.320 0.001 0.000 0.252 102 A C 0.532 178.109 177.584 -0.010 0.000 1.199 102 A CA -0.391 51.640 52.037 -0.009 0.000 0.972 102 A CB 0.502 19.507 19.000 0.008 0.000 1.153 102 A HN 0.343 nan 8.150 nan 0.000 0.559 103 V N 2.116 122.010 119.914 -0.035 0.000 2.585 103 V HA 0.105 4.226 4.120 0.001 0.000 0.296 103 V C 0.433 176.511 176.094 -0.026 0.000 1.035 103 V CA 0.419 62.700 62.300 -0.031 0.000 1.084 103 V CB 0.428 32.188 31.823 -0.106 0.000 0.953 103 V HN 0.491 nan 8.190 nan 0.000 0.483 104 R N 3.044 123.543 120.500 -0.002 0.000 2.460 104 R HA 0.297 4.638 4.340 0.001 0.000 0.303 104 R C 1.399 177.702 176.300 0.005 0.000 0.968 104 R CA 0.061 56.161 56.100 -0.000 0.000 0.889 104 R CB 1.427 31.733 30.300 0.009 0.000 1.123 104 R HN 0.875 nan 8.270 nan 0.000 0.455 105 S N 1.409 117.109 115.700 -0.001 0.000 2.400 105 S HA -0.260 4.211 4.470 0.001 0.000 0.232 105 S C 1.762 176.371 174.600 0.016 0.000 1.025 105 S CA 1.126 59.328 58.200 0.004 0.000 0.993 105 S CB -0.039 63.161 63.200 -0.000 0.000 0.808 105 S HN 0.580 nan 8.310 nan 0.000 0.478 106 Q N 1.496 121.306 119.800 0.017 0.000 2.123 106 Q HA 0.060 4.401 4.340 0.001 0.000 0.199 106 Q C 2.052 178.071 176.000 0.032 0.000 0.966 106 Q CA 1.800 57.616 55.803 0.022 0.000 0.845 106 Q CB -0.513 28.236 28.738 0.019 0.000 0.907 106 Q HN 0.802 nan 8.270 nan 0.000 0.439 107 E N -0.737 119.483 120.200 0.035 0.000 2.110 107 E HA -0.148 4.203 4.350 0.001 0.000 0.193 107 E C 1.763 178.399 176.600 0.060 0.000 0.988 107 E CA 0.925 57.353 56.400 0.048 0.000 0.804 107 E CB -0.025 29.705 29.700 0.050 0.000 0.745 107 E HN 0.381 nan 8.360 nan 0.000 0.458 108 L N 0.295 121.551 121.223 0.055 0.000 2.005 108 L HA -0.190 4.151 4.340 0.001 0.000 0.207 108 L C 2.434 179.337 176.870 0.055 0.000 1.072 108 L CA 0.507 55.384 54.840 0.062 0.000 0.744 108 L CB -0.423 41.667 42.059 0.051 0.000 0.895 108 L HN 0.248 nan 8.230 nan 0.000 0.433 109 L N -0.126 121.123 121.223 0.044 0.000 2.046 109 L HA -0.236 4.105 4.340 0.001 0.000 0.208 109 L C 2.315 179.216 176.870 0.052 0.000 1.077 109 L CA 1.842 56.707 54.840 0.043 0.000 0.747 109 L CB -1.334 40.746 42.059 0.035 0.000 0.896 109 L HN 0.315 nan 8.230 nan 0.000 0.432 110 D N -0.858 119.573 120.400 0.051 0.000 2.117 110 D HA -0.133 4.508 4.640 0.001 0.000 0.197 110 D C 2.128 178.468 176.300 0.067 0.000 0.987 110 D CA 1.460 55.493 54.000 0.054 0.000 0.829 110 D CB -0.053 40.775 40.800 0.046 0.000 0.961 110 D HN 0.261 nan 8.370 nan 0.000 0.460 111 T N 0.825 115.424 114.554 0.075 0.000 2.777 111 T HA -0.023 4.328 4.350 0.001 0.000 0.266 111 T C 2.206 176.950 174.700 0.074 0.000 1.040 111 T CA 0.430 62.584 62.100 0.090 0.000 1.141 111 T CB -0.206 68.730 68.868 0.114 0.000 0.868 111 T HN 0.101 nan 8.240 nan 0.000 0.444 112 L N 0.865 122.125 121.223 0.062 0.000 2.083 112 L HA -0.127 4.214 4.340 0.001 0.000 0.209 112 L C 2.893 179.803 176.870 0.067 0.000 1.083 112 L CA 1.304 56.173 54.840 0.049 0.000 0.752 112 L CB -0.480 41.603 42.059 0.039 0.000 0.899 112 L HN 0.323 nan 8.230 nan 0.000 0.433 113 Q N -0.543 119.308 119.800 0.085 0.000 2.046 113 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 113 Q C 2.003 178.089 176.000 0.143 0.000 0.975 113 Q CA 2.105 57.984 55.803 0.128 0.000 0.836 113 Q CB 0.077 28.891 28.738 0.126 0.000 0.896 113 Q HN 0.389 nan 8.270 nan 0.000 0.428 114 T N 0.906 115.523 114.554 0.105 0.000 2.851 114 T HA -0.015 4.336 4.350 0.001 0.000 0.262 114 T C 1.292 176.054 174.700 0.103 0.000 1.043 114 T CA 1.186 63.347 62.100 0.102 0.000 1.140 114 T CB -0.091 68.826 68.868 0.081 0.000 0.872 114 T HN 0.297 nan 8.240 nan 0.000 0.446 115 N N 0.276 119.026 118.700 0.084 0.000 2.424 115 N HA 0.072 4.813 4.740 0.001 0.000 0.178 115 N C 1.563 177.097 175.510 0.041 0.000 1.060 115 N CA 0.760 53.846 53.050 0.059 0.000 0.901 115 N CB 0.099 38.599 38.487 0.020 0.000 0.979 115 N HN 0.338 nan 8.380 nan 0.000 0.451 116 T N -1.236 113.349 114.554 0.050 0.000 3.182 116 T HA 0.154 4.505 4.350 0.001 0.000 0.244 116 T C 1.956 176.691 174.700 0.057 0.000 0.981 116 T CA 0.033 62.153 62.100 0.032 0.000 1.182 116 T CB -0.178 68.694 68.868 0.007 0.000 1.043 116 T HN -0.193 nan 8.240 nan 0.000 0.424 117 V N 2.117 122.081 119.914 0.084 0.000 2.343 117 V HA -0.140 3.981 4.120 0.001 0.000 0.247 117 V C 2.667 178.870 176.094 0.181 0.000 1.051 117 V CA 1.397 63.752 62.300 0.092 0.000 1.036 117 V CB -0.810 31.082 31.823 0.115 0.000 0.654 117 V HN 0.256 nan 8.190 nan 0.000 0.451 118 V N 0.299 120.385 119.914 0.287 0.000 2.255 118 V HA -0.181 3.940 4.120 0.001 0.000 0.247 118 V C 0.236 176.491 176.094 0.268 0.000 1.051 118 V CA 2.721 65.254 62.300 0.388 0.000 1.018 118 V CB -1.804 30.194 31.823 0.291 0.000 0.641 118 V HN 0.509 nan 8.190 nan 0.000 0.445 119 P HA -0.094 nan 4.420 nan 0.000 0.216 119 P C 0.946 178.304 177.300 0.097 0.000 1.150 119 P CA 1.204 64.373 63.100 0.115 0.000 0.837 119 P CB 0.028 31.779 31.700 0.085 0.000 0.786 123 A N 0.607 123.463 122.820 0.060 0.000 1.883 123 A HA -0.223 4.098 4.320 0.001 0.000 0.217 123 A C 2.182 179.784 177.584 0.030 0.000 1.186 123 A CA 2.310 54.366 52.037 0.031 0.000 0.624 123 A CB -0.562 18.455 19.000 0.028 0.000 0.822 123 A HN 0.483 nan 8.150 nan 0.000 0.444 124 K N -0.254 120.174 120.400 0.046 0.000 2.020 124 K HA -0.165 4.156 4.320 0.001 0.000 0.212 124 K C 2.141 178.767 176.600 0.043 0.000 1.050 124 K CA 1.564 57.873 56.287 0.036 0.000 0.929 124 K CB -0.399 32.119 32.500 0.030 0.000 0.714 124 K HN 0.352 nan 8.250 nan 0.000 0.443 125 A N 0.632 123.503 122.820 0.085 0.000 1.933 125 A HA -0.152 4.169 4.320 0.001 0.000 0.218 125 A C 2.300 179.893 177.584 0.015 0.000 1.175 125 A CA 1.629 53.713 52.037 0.079 0.000 0.628 125 A CB -0.777 18.322 19.000 0.164 0.000 0.814 125 A HN 0.596 nan 8.150 nan 0.000 0.444 126 C N -0.968 118.327 119.300 -0.009 0.000 2.522 126 C HA 0.141 4.602 4.460 0.001 0.000 0.271 126 C C 2.315 177.289 174.990 -0.027 0.000 1.425 126 C CA 0.310 59.304 59.018 -0.039 0.000 1.751 126 C CB -1.487 26.222 27.740 -0.051 0.000 1.775 126 C HN 0.593 nan 8.230 nan 0.000 0.557 127 L N 2.251 123.467 121.223 -0.011 0.000 2.021 127 L HA -0.124 4.217 4.340 0.001 0.000 0.215 127 L C -0.403 176.457 176.870 -0.016 0.000 1.074 127 L CA 2.477 57.310 54.840 -0.011 0.000 0.760 127 L CB -1.612 40.444 42.059 -0.004 0.000 0.889 127 L HN 0.156 nan 8.230 nan 0.000 0.433 128 P HA -0.174 nan 4.420 nan 0.000 0.215 128 P C 2.141 179.424 177.300 -0.027 0.000 1.153 128 P CA 1.418 64.506 63.100 -0.020 0.000 0.853 128 P CB 0.010 31.699 31.700 -0.019 0.000 0.788 129 L N -1.676 119.524 121.223 -0.038 0.000 2.056 129 L HA -0.154 4.187 4.340 0.001 0.000 0.207 129 L C 2.417 179.266 176.870 -0.034 0.000 1.078 129 L CA 1.248 56.060 54.840 -0.048 0.000 0.749 129 L CB -0.838 41.173 42.059 -0.081 0.000 0.901 129 L HN -0.037 nan 8.230 nan 0.000 0.433 130 L N -0.554 120.652 121.223 -0.029 0.000 2.093 130 L HA -0.204 4.136 4.340 0.001 0.000 0.208 130 L C 2.539 179.399 176.870 -0.016 0.000 1.085 130 L CA 1.291 56.119 54.840 -0.020 0.000 0.755 130 L CB -0.372 41.677 42.059 -0.017 0.000 0.904 130 L HN 0.199 nan 8.230 nan 0.000 0.435 131 K N -0.008 120.381 120.400 -0.018 0.000 2.103 131 K HA -0.122 4.199 4.320 0.001 0.000 0.204 131 K C 2.106 178.697 176.600 -0.016 0.000 1.052 131 K CA 0.961 57.237 56.287 -0.018 0.000 0.945 131 K CB 0.026 32.515 32.500 -0.018 0.000 0.722 131 K HN 0.233 nan 8.250 nan 0.000 0.443 132 K N 0.607 120.998 120.400 -0.014 0.000 2.057 132 K HA -0.086 4.235 4.320 0.001 0.000 0.206 132 K C 2.218 178.816 176.600 -0.003 0.000 1.050 132 K CA 1.247 57.529 56.287 -0.009 0.000 0.935 132 K CB -0.109 32.385 32.500 -0.010 0.000 0.715 132 K HN 0.099 nan 8.250 nan 0.000 0.439 133 A N 1.505 124.324 122.820 -0.002 0.000 1.930 133 A HA -0.080 4.241 4.320 0.001 0.000 0.217 133 A C 2.363 179.949 177.584 0.003 0.000 1.175 133 A CA 1.720 53.761 52.037 0.007 0.000 0.627 133 A CB -0.609 18.397 19.000 0.010 0.000 0.815 133 A HN 0.323 nan 8.150 nan 0.000 0.443 134 A N -0.161 122.655 122.820 -0.007 0.000 1.933 134 A HA -0.138 4.182 4.320 0.001 0.000 0.218 134 A C 2.072 179.647 177.584 -0.015 0.000 1.175 134 A CA 2.318 54.347 52.037 -0.014 0.000 0.628 134 A CB -0.352 18.633 19.000 -0.025 0.000 0.814 134 A HN 0.448 nan 8.150 nan 0.000 0.444 135 K N 0.263 120.655 120.400 -0.014 0.000 2.062 135 K HA 0.133 4.454 4.320 0.001 0.000 0.205 135 K C 1.928 178.526 176.600 -0.004 0.000 1.051 135 K CA 1.531 57.810 56.287 -0.013 0.000 0.941 135 K CB -0.648 31.845 32.500 -0.012 0.000 0.719 135 K HN 0.270 nan 8.250 nan 0.000 0.440 136 A N 0.659 123.481 122.820 0.003 0.000 2.076 136 A HA -0.094 4.227 4.320 0.001 0.000 0.220 136 A C 1.048 178.641 177.584 0.015 0.000 1.160 136 A CA 1.630 53.675 52.037 0.012 0.000 0.653 136 A CB -0.348 18.664 19.000 0.020 0.000 0.801 136 A HN 0.451 nan 8.150 nan 0.000 0.455 137 N N -0.225 118.482 118.700 0.011 0.000 2.351 137 N HA 0.037 4.778 4.740 0.001 0.000 0.254 137 N C 0.700 176.212 175.510 0.004 0.000 1.241 137 N CA 0.563 53.621 53.050 0.014 0.000 0.883 137 N CB 0.403 38.902 38.487 0.020 0.000 1.202 137 N HN 0.838 nan 8.380 nan 0.000 0.512 138 E N 0.285 120.483 120.200 -0.003 0.000 2.333 138 E HA -0.132 4.219 4.350 0.001 0.000 0.198 138 E C 1.161 177.756 176.600 -0.009 0.000 1.007 138 E CA 1.097 57.489 56.400 -0.013 0.000 0.845 138 E CB -0.042 29.647 29.700 -0.018 0.000 0.766 138 E HN 0.146 nan 8.360 nan 0.000 0.507 139 S N -0.436 115.263 115.700 -0.000 0.000 2.603 139 S HA 0.018 4.489 4.470 0.001 0.000 0.220 139 S C 0.722 175.325 174.600 0.006 0.000 0.967 139 S CA -0.260 57.941 58.200 0.002 0.000 0.920 139 S CB 0.103 63.306 63.200 0.006 0.000 0.773 139 S HN 0.074 nan 8.310 nan 0.000 0.529 140 Q N 2.067 121.871 119.800 0.007 0.000 2.204 140 Q HA 0.556 4.897 4.340 0.001 0.000 0.254 140 Q C -2.357 173.648 176.000 0.008 0.000 0.981 140 Q CA -2.167 53.642 55.803 0.012 0.000 0.897 140 Q CB 0.664 29.413 28.738 0.018 0.000 1.273 140 Q HN 0.254 nan 8.270 nan 0.000 0.464 144 V N -1.491 118.423 119.914 -0.001 0.000 2.867 144 V HA 0.166 4.287 4.120 0.001 0.000 0.260 144 V C 2.346 178.437 176.094 -0.006 0.000 1.099 144 V CA 2.583 64.878 62.300 -0.007 0.000 1.122 144 V CB -0.837 30.981 31.823 -0.009 0.000 0.708 144 V HN 1.301 nan 8.190 nan 0.000 0.490 145 G N -0.210 108.593 108.800 0.006 0.000 2.484 145 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 145 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 145 G C 1.647 176.557 174.900 0.017 0.000 1.130 145 G CA 0.795 45.903 45.100 0.014 0.000 0.784 145 G HN 0.567 nan 8.290 nan 0.000 0.543 146 R N -0.407 120.100 120.500 0.011 0.000 1.970 146 R HA 0.613 4.954 4.340 0.001 0.000 0.200 146 R C -0.021 176.281 176.300 0.004 0.000 1.457 146 R CA 0.815 56.920 56.100 0.009 0.000 1.139 146 R CB 0.329 30.631 30.300 0.004 0.000 0.977 146 R HN 0.190 nan 8.270 nan 0.000 0.477 147 A N 0.005 122.825 122.820 -0.001 0.000 2.540 147 A HA 0.739 5.060 4.320 0.001 0.000 0.297 147 A C -1.757 175.823 177.584 -0.006 0.000 1.056 147 A CA -0.201 51.834 52.037 -0.004 0.000 0.700 147 A CB 1.824 20.820 19.000 -0.007 0.000 1.280 147 A HN 0.543 nan 8.150 nan 0.000 0.398 148 A N 1.297 124.110 122.820 -0.010 0.000 2.605 148 A HA 0.741 5.062 4.320 0.001 0.000 0.294 148 A C -1.580 175.985 177.584 -0.032 0.000 1.062 148 A CA -0.355 51.670 52.037 -0.020 0.000 0.682 148 A CB 0.742 19.723 19.000 -0.031 0.000 1.278 148 A HN 1.013 nan 8.150 nan 0.000 0.410 149 I N 2.550 123.098 120.570 -0.037 0.000 2.382 149 I HA 0.379 4.550 4.170 0.001 0.000 0.286 149 I C -0.886 175.174 176.117 -0.094 0.000 1.002 149 I CA -0.525 60.749 61.300 -0.043 0.000 1.135 149 I CB 1.512 39.505 38.000 -0.012 0.000 1.288 149 I HN 0.396 nan 8.210 nan 0.000 0.448 150 I N 5.970 126.419 120.570 -0.201 0.000 2.355 150 I HA 0.358 4.529 4.170 0.001 0.000 0.288 150 I C -0.024 175.969 176.117 -0.207 0.000 0.999 150 I CA -0.431 60.653 61.300 -0.359 0.000 1.163 150 I CB 0.776 38.207 38.000 -0.949 0.000 1.316 150 I HN 0.546 nan 8.210 nan 0.000 0.454 154 S N -0.158 115.731 115.700 0.314 0.000 2.537 154 S HA 0.541 5.011 4.470 0.001 0.000 0.271 154 S C 0.127 174.877 174.600 0.248 0.000 1.148 154 S CA -0.227 58.217 58.200 0.407 0.000 0.868 154 S CB 1.279 64.685 63.200 0.343 0.000 1.115 154 S HN 0.873 nan 8.310 nan 0.000 0.461 155 I N 3.933 124.352 120.570 -0.252 0.000 2.567 155 I HA 0.065 4.236 4.170 0.001 0.000 0.257 155 I C 1.606 177.693 176.117 -0.051 0.000 1.184 155 I CA 1.332 62.445 61.300 -0.311 0.000 1.451 155 I CB -0.245 37.330 38.000 -0.708 0.000 1.089 155 I HN 0.768 nan 8.210 nan 0.000 0.441 156 L N -0.133 121.095 121.223 0.009 0.000 2.456 156 L HA -0.022 4.318 4.340 0.001 0.000 0.224 156 L C 2.208 179.097 176.870 0.032 0.000 1.148 156 L CA 0.873 55.737 54.840 0.041 0.000 0.825 156 L CB -1.072 41.080 42.059 0.155 0.000 0.937 156 L HN 0.406 nan 8.230 nan 0.000 0.450 157 G N -1.260 107.568 108.800 0.046 0.000 2.985 157 G HA2 -0.116 3.845 3.960 0.001 0.000 0.209 157 G HA3 -0.116 3.845 3.960 0.001 0.000 0.209 157 G C 0.760 175.713 174.900 0.088 0.000 1.165 157 G CA -0.024 45.077 45.100 0.001 0.000 0.776 157 G HN 0.224 nan 8.290 nan 0.000 0.541 158 S N 0.553 116.358 115.700 0.174 0.000 2.405 158 S HA 0.260 4.730 4.470 0.001 0.000 0.291 158 S C 1.642 176.304 174.600 0.104 0.000 1.137 158 S CA -0.694 57.638 58.200 0.220 0.000 1.061 158 S CB -0.028 63.273 63.200 0.168 0.000 1.001 158 S HN 0.228 nan 8.310 nan 0.000 0.507 159 I N 4.335 124.969 120.570 0.107 0.000 2.202 159 I HA -0.190 3.981 4.170 0.001 0.000 0.242 159 I C 2.711 178.857 176.117 0.049 0.000 1.091 159 I CA 1.134 62.469 61.300 0.058 0.000 1.368 159 I CB -0.338 37.697 38.000 0.057 0.000 1.058 159 I HN 0.689 nan 8.210 nan 0.000 0.410 160 Q N 1.190 121.033 119.800 0.072 0.000 2.135 160 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 160 Q C 1.992 178.003 176.000 0.018 0.000 0.981 160 Q CA 1.852 57.682 55.803 0.046 0.000 0.856 160 Q CB -0.206 28.564 28.738 0.054 0.000 0.902 160 Q HN 0.562 nan 8.270 nan 0.000 0.425 161 G N 0.471 109.279 108.800 0.013 0.000 3.042 161 G HA2 -0.103 3.857 3.960 0.001 0.000 0.212 161 G HA3 -0.103 3.857 3.960 0.001 0.000 0.212 161 G C 0.191 175.079 174.900 -0.021 0.000 1.166 161 G CA -0.276 44.815 45.100 -0.014 0.000 0.767 161 G HN 0.217 nan 8.290 nan 0.000 0.546 162 N N 1.446 120.138 118.700 -0.014 0.000 2.402 162 N HA 0.124 4.865 4.740 0.001 0.000 0.259 162 N C 1.159 176.651 175.510 -0.029 0.000 1.167 162 N CA 0.465 53.497 53.050 -0.029 0.000 0.949 162 N CB 0.876 39.343 38.487 -0.034 0.000 1.212 162 N HN 0.051 nan 8.380 nan 0.000 0.493 163 T N -1.041 113.494 114.554 -0.033 0.000 3.040 163 T HA 0.249 4.600 4.350 0.001 0.000 0.266 163 T C 0.195 174.878 174.700 -0.029 0.000 1.005 163 T CA -0.161 61.924 62.100 -0.025 0.000 0.906 163 T CB 0.141 68.997 68.868 -0.020 0.000 1.082 163 T HN 0.218 nan 8.240 nan 0.000 0.531 164 D N 0.919 121.294 120.400 -0.042 0.000 2.423 164 D HA 0.441 5.082 4.640 0.001 0.000 0.208 164 D C 1.425 177.695 176.300 -0.050 0.000 1.068 164 D CA 0.919 54.893 54.000 -0.043 0.000 0.860 164 D CB 0.612 41.380 40.800 -0.054 0.000 0.992 164 D HN 0.610 nan 8.370 nan 0.000 0.504 165 G N 0.369 109.125 108.800 -0.073 0.000 2.601 165 G HA2 0.160 4.121 3.960 0.001 0.000 0.252 165 G HA3 0.160 4.121 3.960 0.001 0.000 0.252 165 G C 0.690 175.490 174.900 -0.167 0.000 1.294 165 G CA -0.372 44.660 45.100 -0.114 0.000 0.912 165 G HN 0.975 nan 8.290 nan 0.000 0.574 169 A N 0.220 123.177 122.820 0.229 0.000 1.883 169 A HA -0.235 4.085 4.320 0.001 0.000 0.217 169 A C 1.843 179.518 177.584 0.152 0.000 1.186 169 A CA 2.361 54.497 52.037 0.165 0.000 0.624 169 A CB -1.123 17.969 19.000 0.153 0.000 0.822 169 A HN 0.566 nan 8.150 nan 0.000 0.444 170 Y N 0.419 120.745 120.300 0.043 0.000 2.114 170 Y HA -0.182 4.369 4.550 0.002 0.000 0.284 170 Y C 2.632 178.539 175.900 0.012 0.000 1.143 170 Y CA 2.063 60.179 58.100 0.027 0.000 1.135 170 Y CB -0.341 38.130 38.460 0.018 0.000 0.980 170 Y HN 0.246 nan 8.280 nan 0.000 0.499 171 R N -0.736 119.782 120.500 0.030 0.000 2.083 171 R HA -0.165 4.176 4.340 0.001 0.000 0.237 171 R C 2.322 178.570 176.300 -0.088 0.000 1.137 171 R CA 2.253 58.313 56.100 -0.067 0.000 0.951 171 R CB -1.005 29.258 30.300 -0.063 0.000 0.851 171 R HN 0.533 nan 8.270 nan 0.000 0.434 172 T N -0.830 113.703 114.554 -0.034 0.000 2.788 172 T HA -0.171 4.180 4.350 0.001 0.000 0.268 172 T C 2.123 176.789 174.700 -0.056 0.000 1.044 172 T CA 1.640 63.727 62.100 -0.023 0.000 1.139 172 T CB -0.405 68.482 68.868 0.032 0.000 0.867 172 T HN 0.335 nan 8.240 nan 0.000 0.454 173 S N 1.556 117.210 115.700 -0.076 0.000 2.383 173 S HA -0.009 4.462 4.470 0.001 0.000 0.227 173 S C 2.067 176.579 174.600 -0.148 0.000 1.026 173 S CA 0.341 58.486 58.200 -0.092 0.000 0.981 173 S CB -0.301 62.855 63.200 -0.072 0.000 0.818 173 S HN 0.319 nan 8.310 nan 0.000 0.472 174 K N 1.493 121.747 120.400 -0.243 0.000 2.167 174 K HA 0.265 4.586 4.320 0.001 0.000 0.203 174 K C 2.398 178.894 176.600 -0.172 0.000 1.052 174 K CA 0.954 57.097 56.287 -0.240 0.000 0.956 174 K CB -0.786 31.501 32.500 -0.356 0.000 0.735 174 K HN 0.420 nan 8.250 nan 0.000 0.451 175 S N 1.280 116.898 115.700 -0.136 0.000 2.402 175 S HA -0.068 4.403 4.470 0.001 0.000 0.229 175 S C 2.046 176.575 174.600 -0.118 0.000 1.021 175 S CA 1.061 59.198 58.200 -0.105 0.000 0.974 175 S CB -0.079 63.084 63.200 -0.062 0.000 0.800 175 S HN 0.402 nan 8.310 nan 0.000 0.484 176 A N 1.322 124.081 122.820 -0.103 0.000 1.898 176 A HA 0.007 4.328 4.320 0.001 0.000 0.216 176 A C 2.074 179.596 177.584 -0.102 0.000 1.181 176 A CA 1.110 53.091 52.037 -0.094 0.000 0.620 176 A CB -0.643 18.319 19.000 -0.064 0.000 0.819 176 A HN 0.421 nan 8.150 nan 0.000 0.442 177 L N 0.501 121.666 121.223 -0.098 0.000 2.046 177 L HA -0.176 4.165 4.340 0.001 0.000 0.208 177 L C 1.818 178.624 176.870 -0.107 0.000 1.077 177 L CA 2.223 57.015 54.840 -0.081 0.000 0.747 177 L CB -0.786 41.232 42.059 -0.068 0.000 0.896 177 L HN 0.320 nan 8.230 nan 0.000 0.432 178 N N 0.268 118.877 118.700 -0.152 0.000 2.120 178 N HA -0.148 4.593 4.740 0.001 0.000 0.188 178 N C 1.855 177.192 175.510 -0.289 0.000 1.024 178 N CA 1.659 54.606 53.050 -0.171 0.000 0.852 178 N CB -0.583 37.810 38.487 -0.157 0.000 1.003 178 N HN 0.530 nan 8.380 nan 0.000 0.424 179 A N 0.706 123.352 122.820 -0.290 0.000 1.933 179 A HA 0.027 4.348 4.320 0.001 0.000 0.218 179 A C 2.317 179.772 177.584 -0.215 0.000 1.175 179 A CA 1.877 53.726 52.037 -0.314 0.000 0.628 179 A CB -0.733 18.129 19.000 -0.230 0.000 0.814 179 A HN 0.327 nan 8.150 nan 0.000 0.444 180 A N -1.181 121.552 122.820 -0.145 0.000 1.930 180 A HA -0.045 4.276 4.320 0.001 0.000 0.217 180 A C 2.283 179.821 177.584 -0.077 0.000 1.175 180 A CA 2.143 54.124 52.037 -0.093 0.000 0.627 180 A CB -1.184 17.780 19.000 -0.060 0.000 0.815 180 A HN 0.403 nan 8.150 nan 0.000 0.443 181 T N -0.208 114.302 114.554 -0.074 0.000 2.720 181 T HA -0.157 4.194 4.350 0.001 0.000 0.268 181 T C 2.081 176.765 174.700 -0.027 0.000 1.037 181 T CA 1.937 64.024 62.100 -0.021 0.000 1.144 181 T CB -0.172 68.717 68.868 0.036 0.000 0.864 181 T HN 0.487 nan 8.240 nan 0.000 0.444 182 K N 1.233 121.562 120.400 -0.120 0.000 2.026 182 K HA 0.046 4.367 4.320 0.001 0.000 0.208 182 K C 2.561 179.108 176.600 -0.088 0.000 1.048 182 K CA 1.394 57.603 56.287 -0.129 0.000 0.929 182 K CB -0.718 31.576 32.500 -0.345 0.000 0.713 182 K HN 0.122 nan 8.250 nan 0.000 0.439 183 S N 0.435 116.073 115.700 -0.104 0.000 2.368 183 S HA -0.051 4.420 4.470 0.001 0.000 0.225 183 S C 1.771 176.352 174.600 -0.032 0.000 1.030 183 S CA 1.259 59.418 58.200 -0.069 0.000 0.999 183 S CB -0.291 62.865 63.200 -0.074 0.000 0.844 183 S HN 0.249 nan 8.310 nan 0.000 0.459 184 L N 1.583 122.791 121.223 -0.024 0.000 2.083 184 L HA -0.144 4.197 4.340 0.001 0.000 0.209 184 L C 2.751 179.635 176.870 0.022 0.000 1.083 184 L CA 1.462 56.302 54.840 -0.001 0.000 0.752 184 L CB -0.743 41.316 42.059 0.001 0.000 0.899 184 L HN 0.439 nan 8.230 nan 0.000 0.433 185 S N -0.783 114.933 115.700 0.028 0.000 2.383 185 S HA -0.151 4.320 4.470 0.001 0.000 0.229 185 S C 1.878 176.522 174.600 0.074 0.000 1.030 185 S CA 1.371 59.606 58.200 0.059 0.000 1.002 185 S CB -0.780 62.457 63.200 0.061 0.000 0.829 185 S HN 0.181 nan 8.310 nan 0.000 0.467 186 V N 2.752 122.686 119.914 0.034 0.000 2.323 186 V HA -0.103 4.018 4.120 0.001 0.000 0.244 186 V C 2.399 178.534 176.094 0.070 0.000 1.041 186 V CA 2.062 64.381 62.300 0.032 0.000 1.025 186 V CB -0.883 30.934 31.823 -0.010 0.000 0.656 186 V HN 0.414 nan 8.190 nan 0.000 0.451 187 D N 0.321 120.745 120.400 0.041 0.000 2.178 187 D HA -0.072 4.569 4.640 0.001 0.000 0.201 187 D C 1.822 178.153 176.300 0.051 0.000 0.980 187 D CA 1.152 55.174 54.000 0.037 0.000 0.842 187 D CB -0.086 40.722 40.800 0.012 0.000 0.948 187 D HN 0.362 nan 8.370 nan 0.000 0.472 188 L N -0.511 120.750 121.223 0.063 0.000 2.607 188 L HA 0.074 4.415 4.340 0.001 0.000 0.228 188 L C 1.812 178.721 176.870 0.065 0.000 1.123 188 L CA -0.173 54.696 54.840 0.048 0.000 0.890 188 L CB -0.147 41.931 42.059 0.032 0.000 1.103 188 L HN -0.059 nan 8.230 nan 0.000 0.468 189 Y N 2.614 122.913 120.300 -0.002 0.000 2.193 189 Y HA -0.172 4.379 4.550 0.002 0.000 0.285 189 Y C -0.476 175.424 175.900 0.001 0.000 1.166 189 Y CA 1.600 59.701 58.100 0.002 0.000 1.181 189 Y CB -1.262 37.200 38.460 0.003 0.000 0.976 189 Y HN 0.138 nan 8.280 nan 0.000 0.520 190 P HA -0.193 nan 4.420 nan 0.000 0.216 190 P C 0.979 178.168 177.300 -0.186 0.000 1.153 190 P CA 2.282 65.293 63.100 -0.148 0.000 0.858 190 P CB -0.025 31.657 31.700 -0.031 0.000 0.789 191 Q N -1.738 117.986 119.800 -0.127 0.000 2.403 191 Q HA 0.142 4.482 4.340 0.001 0.000 0.203 191 Q C -0.048 175.877 176.000 -0.126 0.000 0.932 191 Q CA 0.091 55.832 55.803 -0.103 0.000 0.945 191 Q CB -0.177 28.528 28.738 -0.055 0.000 1.045 191 Q HN -0.049 nan 8.270 nan 0.000 0.511 192 R N -0.189 120.186 120.500 -0.208 0.000 3.422 192 R HA -0.190 4.151 4.340 0.001 0.000 0.267 192 R C -0.579 175.683 176.300 -0.063 0.000 1.074 192 R CA 0.495 56.480 56.100 -0.190 0.000 0.718 192 R CB -2.884 27.306 30.300 -0.184 0.000 1.157 192 R HN 0.361 nan 8.270 nan 0.000 0.440 196 V N -0.125 119.809 119.914 0.032 0.000 2.971 196 V HA 0.931 5.051 4.120 0.001 0.000 0.309 196 V C -0.400 175.740 176.094 0.077 0.000 1.130 196 V CA -0.269 62.075 62.300 0.074 0.000 0.964 196 V CB 2.050 33.903 31.823 0.049 0.000 1.029 196 V HN 0.790 nan 8.190 nan 0.000 0.427 197 S N 3.097 118.890 115.700 0.156 0.000 2.508 197 S HA 0.827 5.298 4.470 0.001 0.000 0.284 197 S C -0.613 174.166 174.600 0.298 0.000 1.192 197 S CA -0.495 57.804 58.200 0.164 0.000 1.070 197 S CB 1.153 64.383 63.200 0.050 0.000 1.004 197 S HN 0.951 nan 8.310 nan 0.000 0.493 198 L N 3.201 124.596 121.223 0.286 0.000 2.436 198 L HA 0.518 4.859 4.340 0.001 0.000 0.268 198 L C -1.118 175.992 176.870 0.399 0.000 0.974 198 L CA -0.724 54.303 54.840 0.311 0.000 0.826 198 L CB 1.591 43.756 42.059 0.177 0.000 1.291 198 L HN 0.769 nan 8.230 nan 0.000 0.406 199 H N 6.241 125.488 119.070 0.295 0.000 2.552 199 H HA 0.425 4.982 4.556 0.001 0.000 0.311 199 H C -2.170 173.321 175.328 0.272 0.000 1.071 199 H CA -2.163 54.051 56.048 0.276 0.000 1.307 199 H CB 1.509 31.376 29.762 0.175 0.000 1.416 199 H HN 0.330 nan 8.280 nan 0.000 0.464 200 P HA 0.148 nan 4.420 nan 0.000 0.249 200 P C 0.245 177.372 177.300 -0.288 0.000 1.241 200 P CA 0.959 64.005 63.100 -0.090 0.000 0.781 200 P CB 0.009 31.703 31.700 -0.011 0.000 1.088 201 G N 0.338 108.680 108.800 -0.764 0.000 2.796 201 G HA2 -0.223 3.738 3.960 0.001 0.000 0.571 201 G HA3 -0.223 3.738 3.960 0.001 0.000 0.571 201 G C -1.503 173.362 174.900 -0.059 0.000 1.370 201 G CA -0.603 44.331 45.100 -0.277 0.000 0.856 201 G HN 0.199 nan 8.290 nan 0.000 0.538 202 W N 1.415 122.721 121.300 0.009 0.000 2.416 202 W HA 0.585 5.246 4.660 0.001 0.000 0.318 202 W C 0.096 176.584 176.519 -0.053 0.000 1.150 202 W CA -1.093 56.273 57.345 0.036 0.000 1.392 202 W CB 0.312 29.823 29.460 0.085 0.000 1.311 202 W HN 0.538 nan 8.180 nan 0.000 0.436 203 V N 6.770 126.758 119.914 0.124 0.000 2.667 203 V HA 0.283 4.404 4.120 0.001 0.000 0.308 203 V C 0.428 176.446 176.094 -0.127 0.000 1.048 203 V CA -1.313 60.936 62.300 -0.084 0.000 0.928 203 V CB 1.919 33.702 31.823 -0.066 0.000 1.004 203 V HN 0.201 nan 8.190 nan 0.000 0.444 204 K N 3.338 123.625 120.400 -0.189 0.000 2.243 204 K HA 0.218 4.539 4.320 0.001 0.000 0.232 204 K C 0.407 176.956 176.600 -0.085 0.000 1.237 204 K CA -0.072 56.113 56.287 -0.169 0.000 1.161 204 K CB -0.202 32.187 32.500 -0.185 0.000 1.505 204 K HN 0.955 nan 8.250 nan 0.000 0.271 205 T N -2.793 111.739 114.554 -0.037 0.000 2.841 205 T HA 0.264 4.614 4.350 0.001 0.000 0.276 205 T C 0.317 175.018 174.700 0.000 0.000 1.003 205 T CA -1.081 61.009 62.100 -0.016 0.000 0.995 205 T CB 1.219 70.088 68.868 0.001 0.000 1.260 205 T HN 0.067 nan 8.240 nan 0.000 0.581 209 G N -0.101 108.758 108.800 0.099 0.000 2.781 209 G HA2 0.216 4.177 3.960 0.001 0.000 0.683 209 G HA3 0.216 4.177 3.960 0.001 0.000 0.683 209 G C 0.976 175.824 174.900 -0.087 0.000 1.390 209 G CA 0.585 45.711 45.100 0.044 0.000 0.850 209 G HN 1.679 nan 8.290 nan 0.000 0.557 210 S N -1.173 114.478 115.700 -0.080 0.000 2.515 210 S HA 0.085 4.556 4.470 0.001 0.000 0.231 210 S C 2.085 176.556 174.600 -0.215 0.000 0.987 210 S CA 1.743 59.864 58.200 -0.131 0.000 0.936 210 S CB 0.116 63.270 63.200 -0.077 0.000 0.766 210 S HN 1.180 nan 8.310 nan 0.000 0.528 211 S N 1.548 117.094 115.700 -0.256 0.000 2.562 211 S HA 0.472 4.943 4.470 0.001 0.000 0.221 211 S C 0.994 175.015 174.600 -0.965 0.000 0.975 211 S CA 0.243 58.218 58.200 -0.375 0.000 0.918 211 S CB -0.288 62.860 63.200 -0.085 0.000 0.772 211 S HN 0.801 nan 8.310 nan 0.000 0.531 212 A N 3.101 125.150 122.820 -1.285 0.000 2.498 212 A HA 0.280 4.601 4.320 0.001 0.000 0.239 212 A C -0.790 176.339 177.584 -0.759 0.000 1.068 212 A CA -0.979 50.037 52.037 -1.701 0.000 0.766 212 A CB 0.166 18.395 19.000 -1.284 0.000 1.003 212 A HN 0.186 nan 8.150 nan 0.000 0.497 213 P HA 0.054 nan 4.420 nan 0.000 0.227 213 P C 0.024 177.216 177.300 -0.179 0.000 1.161 213 P CA 0.790 63.757 63.100 -0.221 0.000 0.788 213 P CB 0.133 31.795 31.700 -0.063 0.000 0.822 214 L N 0.766 121.863 121.223 -0.209 0.000 2.331 214 L HA 0.341 4.682 4.340 0.001 0.000 0.275 214 L C 0.448 177.204 176.870 -0.190 0.000 1.022 214 L CA -1.079 53.645 54.840 -0.193 0.000 0.812 214 L CB 1.247 43.155 42.059 -0.251 0.000 1.257 214 L HN -0.107 nan 8.230 nan 0.000 0.435 215 D N 0.529 120.837 120.400 -0.154 0.000 2.437 215 D HA 0.307 4.948 4.640 0.001 0.000 0.259 215 D C 0.745 176.972 176.300 -0.120 0.000 1.118 215 D CA -0.778 53.145 54.000 -0.128 0.000 1.017 215 D CB 1.087 41.827 40.800 -0.100 0.000 1.120 215 D HN 0.116 nan 8.370 nan 0.000 0.541 216 V N 0.143 120.000 119.914 -0.096 0.000 2.261 216 V HA -0.105 4.016 4.120 0.001 0.000 0.246 216 V C -0.915 175.132 176.094 -0.079 0.000 1.047 216 V CA 1.790 64.040 62.300 -0.084 0.000 1.015 216 V CB -1.619 30.164 31.823 -0.067 0.000 0.642 216 V HN 0.599 nan 8.190 nan 0.000 0.446 217 P HA -0.108 nan 4.420 nan 0.000 0.216 217 P C 1.812 179.079 177.300 -0.055 0.000 1.150 217 P CA 1.699 64.767 63.100 -0.053 0.000 0.837 217 P CB -0.198 31.476 31.700 -0.044 0.000 0.786 218 T N -1.149 113.360 114.554 -0.074 0.000 2.708 218 T HA -0.154 4.197 4.350 0.001 0.000 0.266 218 T C 2.002 176.633 174.700 -0.116 0.000 1.037 218 T CA 1.880 63.931 62.100 -0.082 0.000 1.146 218 T CB -0.972 67.836 68.868 -0.101 0.000 0.865 218 T HN 0.125 nan 8.240 nan 0.000 0.435 219 S N 1.073 116.668 115.700 -0.175 0.000 2.335 219 S HA -0.156 4.315 4.470 0.001 0.000 0.216 219 S C 2.476 177.024 174.600 -0.086 0.000 1.032 219 S CA 2.228 60.287 58.200 -0.235 0.000 1.000 219 S CB -0.919 62.129 63.200 -0.253 0.000 0.928 219 S HN 0.741 nan 8.310 nan 0.000 0.434 220 T N -0.873 113.647 114.554 -0.057 0.000 2.803 220 T HA 0.011 4.362 4.350 0.001 0.000 0.269 220 T C 1.934 176.644 174.700 0.017 0.000 1.052 220 T CA 1.604 63.697 62.100 -0.011 0.000 1.136 220 T CB -1.365 67.482 68.868 -0.034 0.000 0.864 220 T HN 0.442 nan 8.240 nan 0.000 0.467 221 G N 1.236 110.036 108.800 0.001 0.000 2.421 221 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 221 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 221 G C 1.667 176.596 174.900 0.048 0.000 1.171 221 G CA 0.709 45.820 45.100 0.019 0.000 0.775 221 G HN 0.615 nan 8.290 nan 0.000 0.543 222 Q N -0.216 119.623 119.800 0.065 0.000 2.167 222 Q HA 0.063 4.404 4.340 0.001 0.000 0.202 222 Q C 2.619 178.700 176.000 0.136 0.000 0.970 222 Q CA 0.648 56.522 55.803 0.119 0.000 0.855 222 Q CB -0.144 28.723 28.738 0.215 0.000 0.911 222 Q HN 0.515 nan 8.270 nan 0.000 0.438 223 I N 0.219 120.872 120.570 0.137 0.000 2.113 223 I HA -0.279 3.892 4.170 0.001 0.000 0.238 223 I C 2.246 178.450 176.117 0.146 0.000 1.070 223 I CA 1.058 62.456 61.300 0.164 0.000 1.332 223 I CB -0.417 37.695 38.000 0.187 0.000 1.044 223 I HN 0.038 nan 8.210 nan 0.000 0.402 224 V N 0.372 120.363 119.914 0.128 0.000 2.380 224 V HA -0.320 3.801 4.120 0.001 0.000 0.251 224 V C 2.440 178.584 176.094 0.083 0.000 1.063 224 V CA 1.916 64.284 62.300 0.113 0.000 1.055 224 V CB -0.691 31.181 31.823 0.082 0.000 0.657 224 V HN 0.431 nan 8.190 nan 0.000 0.455 225 Q N -0.104 119.740 119.800 0.074 0.000 2.046 225 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 225 Q C 2.339 178.371 176.000 0.054 0.000 0.975 225 Q CA 2.341 58.179 55.803 0.059 0.000 0.836 225 Q CB -0.694 28.078 28.738 0.056 0.000 0.896 225 Q HN 0.635 nan 8.270 nan 0.000 0.428 226 T N 1.390 115.982 114.554 0.064 0.000 2.708 226 T HA -0.130 4.221 4.350 0.001 0.000 0.266 226 T C 1.740 176.460 174.700 0.034 0.000 1.037 226 T CA 1.570 63.698 62.100 0.047 0.000 1.146 226 T CB -0.451 68.453 68.868 0.059 0.000 0.865 226 T HN 0.589 nan 8.240 nan 0.000 0.435 227 I N -0.030 120.564 120.570 0.041 0.000 2.454 227 I HA -0.049 4.122 4.170 0.001 0.000 0.254 227 I C 2.463 178.588 176.117 0.014 0.000 1.156 227 I CA 1.394 62.700 61.300 0.009 0.000 1.433 227 I CB -0.548 37.447 38.000 -0.009 0.000 1.082 227 I HN 0.112 nan 8.210 nan 0.000 0.432 228 S N 1.188 116.906 115.700 0.030 0.000 2.481 228 S HA -0.021 4.450 4.470 0.001 0.000 0.231 228 S C 1.966 176.581 174.600 0.025 0.000 0.996 228 S CA 1.418 59.636 58.200 0.030 0.000 0.942 228 S CB -0.313 62.911 63.200 0.040 0.000 0.768 228 S HN 0.701 nan 8.310 nan 0.000 0.520 229 K N 0.392 120.804 120.400 0.021 0.000 2.358 229 K HA 0.494 4.815 4.320 0.001 0.000 0.200 229 K C 0.482 177.089 176.600 0.012 0.000 1.030 229 K CA -0.080 56.217 56.287 0.017 0.000 1.097 229 K CB -0.445 32.063 32.500 0.015 0.000 0.862 229 K HN 0.498 nan 8.250 nan 0.000 0.534 230 L N 1.047 122.276 121.223 0.010 0.000 2.453 230 L HA 0.472 4.813 4.340 0.001 0.000 0.272 230 L C 0.994 177.872 176.870 0.013 0.000 1.182 230 L CA -0.315 54.530 54.840 0.007 0.000 0.858 230 L CB 1.337 43.397 42.059 0.001 0.000 1.120 230 L HN 0.398 nan 8.230 nan 0.000 0.474 231 G N 1.001 109.812 108.800 0.018 0.000 3.105 231 G HA2 0.225 4.185 3.960 0.001 0.000 0.277 231 G HA3 0.225 4.185 3.960 0.001 0.000 0.277 231 G C 0.250 175.174 174.900 0.039 0.000 1.375 231 G CA -0.349 44.767 45.100 0.027 0.000 0.962 231 G HN 0.663 nan 8.290 nan 0.000 0.541 232 E N -0.351 119.880 120.200 0.052 0.000 2.171 232 E HA -0.156 4.195 4.350 0.001 0.000 0.197 232 E C 2.018 178.654 176.600 0.059 0.000 0.997 232 E CA 1.339 57.786 56.400 0.078 0.000 0.810 232 E CB -0.045 29.717 29.700 0.104 0.000 0.738 232 E HN 0.462 nan 8.360 nan 0.000 0.467 233 K N -0.304 120.119 120.400 0.039 0.000 2.148 233 K HA -0.155 4.166 4.320 0.001 0.000 0.204 233 K C 1.709 178.322 176.600 0.022 0.000 1.050 233 K CA 1.137 57.438 56.287 0.024 0.000 0.942 233 K CB 0.063 32.572 32.500 0.015 0.000 0.724 233 K HN 0.087 nan 8.250 nan 0.000 0.446 234 Q N 0.410 120.225 119.800 0.025 0.000 2.280 234 Q HA 0.053 4.394 4.340 0.001 0.000 0.201 234 Q C -0.285 175.744 176.000 0.049 0.000 0.890 234 Q CA -0.121 55.697 55.803 0.025 0.000 0.947 234 Q CB 0.063 28.808 28.738 0.012 0.000 1.081 234 Q HN 0.131 nan 8.270 nan 0.000 0.502 235 N N 0.904 119.638 118.700 0.057 0.000 2.454 235 N HA 0.172 4.913 4.740 0.001 0.000 0.260 235 N C 0.833 176.398 175.510 0.093 0.000 1.218 235 N CA 1.499 54.594 53.050 0.075 0.000 0.904 235 N CB 0.342 38.883 38.487 0.091 0.000 1.065 235 N HN 0.349 nan 8.380 nan 0.000 0.462 236 G N 1.373 110.242 108.800 0.116 0.000 2.148 236 G HA2 -0.171 3.790 3.960 0.001 0.000 0.254 236 G HA3 -0.171 3.790 3.960 0.001 0.000 0.254 236 G C 0.434 175.519 174.900 0.307 0.000 0.981 236 G CA 0.286 45.485 45.100 0.165 0.000 0.670 236 G HN 0.913 nan 8.290 nan 0.000 0.528 237 G N -1.183 107.754 108.800 0.228 0.000 2.511 237 G HA2 0.644 4.605 3.960 0.001 0.000 0.316 237 G HA3 0.644 4.605 3.960 0.001 0.000 0.316 237 G C -0.863 174.130 174.900 0.155 0.000 1.210 237 G CA -0.848 44.361 45.100 0.181 0.000 0.969 237 G HN 0.637 nan 8.290 nan 0.000 0.492 238 F N 1.765 121.485 119.950 -0.383 0.000 2.403 238 F HA 0.579 5.107 4.527 0.001 0.000 0.355 238 F C -0.081 175.566 175.800 -0.255 0.000 1.119 238 F CA -1.990 55.782 58.000 -0.380 0.000 1.007 238 F CB 1.223 39.697 39.000 -0.877 0.000 1.194 238 F HN 0.403 nan 8.300 nan 0.000 0.443 239 V N 3.616 123.545 119.914 0.025 0.000 2.864 239 V HA 0.613 4.733 4.120 0.001 0.000 0.314 239 V C -0.421 175.598 176.094 -0.125 0.000 1.073 239 V CA -0.915 61.306 62.300 -0.132 0.000 0.956 239 V CB 1.670 33.463 31.823 -0.050 0.000 1.023 239 V HN 0.731 nan 8.190 nan 0.000 0.435 240 N N 1.037 119.628 118.700 -0.183 0.000 2.347 240 N HA 0.232 4.973 4.740 0.001 0.000 0.253 240 N C 0.731 176.192 175.510 -0.083 0.000 1.274 240 N CA 0.305 53.278 53.050 -0.129 0.000 0.941 240 N CB 0.398 38.732 38.487 -0.255 0.000 1.200 240 N HN 0.913 nan 8.380 nan 0.000 0.514 241 Y N -1.060 119.242 120.300 0.004 0.000 2.483 241 Y HA 0.018 4.569 4.550 0.001 0.000 0.291 241 Y C 0.961 176.865 175.900 0.007 0.000 1.143 241 Y CA 1.046 59.148 58.100 0.003 0.000 1.289 241 Y CB -0.420 38.025 38.460 -0.024 0.000 0.983 241 Y HN 0.488 nan 8.280 nan 0.000 0.556 242 D N -0.877 119.263 120.400 -0.433 0.000 2.368 242 D HA 0.215 4.856 4.640 0.001 0.000 0.218 242 D C 1.710 177.919 176.300 -0.151 0.000 1.112 242 D CA 0.305 54.160 54.000 -0.242 0.000 0.834 242 D CB 0.084 40.662 40.800 -0.371 0.000 0.953 242 D HN 0.502 nan 8.370 nan 0.000 0.505 243 G N 0.084 108.805 108.800 -0.131 0.000 2.195 243 G HA2 -0.265 3.696 3.960 0.001 0.000 0.246 243 G HA3 -0.265 3.696 3.960 0.001 0.000 0.246 243 G C 0.442 175.270 174.900 -0.121 0.000 0.984 243 G CA 0.242 45.287 45.100 -0.092 0.000 0.633 243 G HN 0.427 nan 8.290 nan 0.000 0.525 244 T N 3.569 118.021 114.554 -0.170 0.000 2.888 244 T HA 0.438 4.789 4.350 0.001 0.000 0.301 244 T C -2.057 172.525 174.700 -0.197 0.000 1.001 244 T CA -0.117 61.881 62.100 -0.170 0.000 1.147 244 T CB 1.324 70.079 68.868 -0.188 0.000 0.931 244 T HN 0.125 nan 8.240 nan 0.000 0.541 245 P HA 0.220 nan 4.420 nan 0.000 0.267 245 P C -0.607 176.508 177.300 -0.307 0.000 1.205 245 P CA -0.030 62.937 63.100 -0.222 0.000 0.765 245 P CB 0.438 32.039 31.700 -0.165 0.000 0.828 246 L N 1.852 122.797 121.223 -0.464 0.000 2.319 246 L HA 0.724 5.065 4.340 0.001 0.000 0.267 246 L C 0.446 177.020 176.870 -0.494 0.000 1.011 246 L CA -1.328 53.159 54.840 -0.588 0.000 0.818 246 L CB 1.748 43.123 42.059 -1.140 0.000 1.316 246 L HN 0.283 nan 8.230 nan 0.000 0.432 247 A N 0.753 123.386 122.820 -0.312 0.000 2.363 247 A HA 0.392 4.713 4.320 0.001 0.000 0.270 247 A C -0.786 176.841 177.584 0.071 0.000 1.121 247 A CA -0.385 51.559 52.037 -0.155 0.000 0.800 247 A CB 0.119 19.084 19.000 -0.060 0.000 1.052 247 A HN 0.647 nan 8.150 nan 0.000 0.493 248 W N 0.000 121.419 121.300 0.198 0.000 2.388 248 W HA 0.000 4.660 4.660 0.001 0.000 0.303 248 W CA 0.000 57.440 57.345 0.158 0.000 1.226 248 W CB 0.000 29.495 29.460 0.058 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535