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 3noo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMAVQIGF LLFPEVQQLD LTGPHDVLAS LPDVQVHLIW KEPGPVVASS DATA SEQUENCE GLVLQATTSF ADCPPLDVIC IPGGTGVGAL MEDPQALAFI RQQAARARYV DATA SEQUENCE TSVATGSLVL GAAGLLQGKR ATTHWAYHEL LAPLGAIPVH ERVVRDGNLL DATA SEQUENCE TGGGITAGID FALTLAAELF DAATAQRVQL QLEYAPAPPF NAGSPDTAPA DATA SEQUENCE SVVQQARQRA ADSLHKRREI TLRAAARL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N -0.194 115.482 115.700 -0.039 0.000 4.157 2 S HA -0.379 4.090 4.470 -0.002 0.000 0.538 2 S C 1.270 175.732 174.600 -0.230 0.000 1.820 2 S CA 1.986 60.090 58.200 -0.161 0.000 4.198 2 S CB -1.011 62.105 63.200 -0.140 0.000 0.638 2 S HN 0.630 nan 8.310 nan 0.000 0.457 3 H N 0.985 120.108 119.070 0.089 0.000 2.542 3 H HA 0.356 4.911 4.556 -0.002 0.000 0.283 3 H C 0.682 176.064 175.328 0.090 0.000 1.059 3 H CA 0.320 56.422 56.048 0.090 0.000 1.162 3 H CB -0.239 29.555 29.762 0.053 0.000 1.539 3 H HN 0.500 nan 8.280 nan 0.000 0.543 4 M N 1.578 121.268 119.600 0.149 0.000 2.260 4 M HA 0.212 4.691 4.480 -0.002 0.000 0.348 4 M C 0.187 176.574 176.300 0.144 0.000 1.342 4 M CA -0.176 55.196 55.300 0.120 0.000 1.040 4 M CB 0.299 32.944 32.600 0.075 0.000 1.810 4 M HN 0.171 nan 8.290 nan 0.000 0.453 5 A N 5.127 128.025 122.820 0.131 0.000 2.462 5 A HA 0.441 4.759 4.320 -0.002 0.000 0.243 5 A C -0.507 177.159 177.584 0.136 0.000 1.076 5 A CA -0.605 51.519 52.037 0.146 0.000 0.773 5 A CB 0.186 19.259 19.000 0.121 0.000 1.010 5 A HN 0.720 nan 8.150 nan 0.000 0.493 6 V N 4.170 124.184 119.914 0.167 0.000 2.406 6 V HA 0.178 4.296 4.120 -0.002 0.000 0.272 6 V C -0.126 176.048 176.094 0.133 0.000 1.043 6 V CA -0.519 61.858 62.300 0.127 0.000 0.915 6 V CB 1.090 32.988 31.823 0.126 0.000 0.988 6 V HN 0.870 nan 8.190 nan 0.000 0.466 7 Q N 5.204 125.080 119.800 0.127 0.000 2.314 7 Q HA 0.525 4.864 4.340 -0.002 0.000 0.257 7 Q C -0.632 175.462 176.000 0.156 0.000 0.975 7 Q CA 0.088 56.001 55.803 0.184 0.000 0.933 7 Q CB 1.855 30.695 28.738 0.169 0.000 1.195 7 Q HN 0.637 nan 8.270 nan 0.000 0.426 8 I N 1.290 121.968 120.570 0.180 0.000 2.418 8 I HA 0.486 4.655 4.170 -0.002 0.000 0.287 8 I C 0.269 176.447 176.117 0.101 0.000 1.008 8 I CA -0.851 60.486 61.300 0.063 0.000 1.104 8 I CB 2.187 40.196 38.000 0.016 0.000 1.264 8 I HN 0.477 nan 8.210 nan 0.000 0.438 9 G N 5.856 114.646 108.800 -0.018 0.000 2.530 9 G HA2 0.709 4.668 3.960 -0.002 0.000 0.316 9 G HA3 0.709 4.668 3.960 -0.002 0.000 0.316 9 G C -1.304 173.530 174.900 -0.110 0.000 1.298 9 G CA -0.306 44.856 45.100 0.104 0.000 0.948 9 G HN 0.331 nan 8.290 nan 0.000 0.486 10 F N 1.286 121.402 119.950 0.277 0.000 2.458 10 F HA 0.398 4.924 4.527 -0.001 0.000 0.336 10 F C 0.199 176.167 175.800 0.280 0.000 1.114 10 F CA -0.952 57.199 58.000 0.251 0.000 0.987 10 F CB 2.233 41.361 39.000 0.214 0.000 1.130 10 F HN 0.263 nan 8.300 nan 0.000 0.458 11 L N 4.902 126.400 121.223 0.458 0.000 2.361 11 L HA 0.344 4.682 4.340 -0.002 0.000 0.278 11 L C -0.822 176.268 176.870 0.366 0.000 1.113 11 L CA -0.252 54.883 54.840 0.492 0.000 0.849 11 L CB 0.479 42.870 42.059 0.553 0.000 1.155 11 L HN 0.540 nan 8.230 nan 0.000 0.452 12 L N 7.746 129.126 121.223 0.262 0.000 2.301 12 L HA 0.569 4.907 4.340 -0.002 0.000 0.278 12 L C -0.993 175.656 176.870 -0.369 0.000 1.022 12 L CA -0.262 54.527 54.840 -0.085 0.000 0.854 12 L CB 0.358 42.395 42.059 -0.036 0.000 1.226 12 L HN 0.465 nan 8.230 nan 0.000 0.429 13 F N 3.404 123.033 119.950 -0.535 0.000 2.579 13 F HA 0.900 5.426 4.527 -0.001 0.000 0.324 13 F C -2.577 172.829 175.800 -0.656 0.000 1.058 13 F CA -3.323 54.038 58.000 -1.064 0.000 0.944 13 F CB 0.098 38.634 39.000 -0.772 0.000 1.245 13 F HN 0.250 nan 8.300 nan 0.000 0.477 14 P HA 0.052 nan 4.420 nan 0.000 0.262 14 P C -0.646 176.630 177.300 -0.041 0.000 1.182 14 P CA 0.743 63.724 63.100 -0.199 0.000 0.761 14 P CB 0.285 31.926 31.700 -0.097 0.000 0.795 15 E N -1.574 118.567 120.200 -0.100 0.000 2.868 15 E HA -0.183 4.166 4.350 -0.002 0.000 0.278 15 E C 0.130 176.689 176.600 -0.068 0.000 1.009 15 E CA 0.025 56.395 56.400 -0.051 0.000 0.856 15 E CB -1.575 28.133 29.700 0.013 0.000 1.428 15 E HN 0.278 nan 8.360 nan 0.000 0.423 16 V N 1.068 120.776 119.914 -0.343 0.000 2.872 16 V HA -0.036 4.083 4.120 -0.002 0.000 0.307 16 V C 0.589 176.530 176.094 -0.254 0.000 1.072 16 V CA 0.696 62.663 62.300 -0.555 0.000 1.148 16 V CB 1.400 32.614 31.823 -1.014 0.000 0.954 16 V HN 0.296 nan 8.190 nan 0.000 0.490 17 Q N 3.740 123.444 119.800 -0.160 0.000 2.348 17 Q HA 0.178 4.517 4.340 -0.002 0.000 0.251 17 Q C 0.933 176.858 176.000 -0.125 0.000 1.113 17 Q CA 0.337 56.083 55.803 -0.095 0.000 0.902 17 Q CB 1.200 29.921 28.738 -0.029 0.000 1.333 17 Q HN 0.898 nan 8.270 nan 0.000 0.457 18 Q N 3.345 123.062 119.800 -0.137 0.000 2.124 18 Q HA -0.197 4.141 4.340 -0.002 0.000 0.202 18 Q C 1.165 177.084 176.000 -0.135 0.000 0.977 18 Q CA 1.594 57.300 55.803 -0.163 0.000 0.850 18 Q CB -0.468 28.175 28.738 -0.157 0.000 0.901 18 Q HN 0.663 nan 8.270 nan 0.000 0.429 19 L N 1.065 122.234 121.223 -0.091 0.000 2.191 19 L HA -0.108 4.231 4.340 -0.002 0.000 0.212 19 L C 0.909 177.735 176.870 -0.074 0.000 1.103 19 L CA 1.860 56.653 54.840 -0.079 0.000 0.769 19 L CB -0.713 41.321 42.059 -0.042 0.000 0.908 19 L HN 0.115 nan 8.230 nan 0.000 0.438 20 D N -0.403 119.968 120.400 -0.049 0.000 2.158 20 D HA -0.257 4.382 4.640 -0.002 0.000 0.197 20 D C 2.165 178.447 176.300 -0.030 0.000 0.995 20 D CA 1.918 55.911 54.000 -0.013 0.000 0.846 20 D CB -0.116 40.703 40.800 0.032 0.000 0.941 20 D HN 0.475 nan 8.370 nan 0.000 0.456 21 L N 0.018 121.184 121.223 -0.095 0.000 2.200 21 L HA -0.045 4.293 4.340 -0.002 0.000 0.200 21 L C 2.222 178.881 176.870 -0.353 0.000 1.072 21 L CA 1.354 56.075 54.840 -0.199 0.000 0.787 21 L CB -0.457 41.479 42.059 -0.205 0.000 0.957 21 L HN 0.073 nan 8.230 nan 0.000 0.459 22 T N -3.071 111.324 114.554 -0.265 0.000 2.915 22 T HA -0.021 4.328 4.350 -0.002 0.000 0.269 22 T C 1.811 176.399 174.700 -0.186 0.000 1.071 22 T CA 0.718 62.661 62.100 -0.262 0.000 1.132 22 T CB -0.920 67.820 68.868 -0.214 0.000 0.878 22 T HN 0.428 nan 8.240 nan 0.000 0.479 23 G N 2.969 111.671 108.800 -0.164 0.000 2.484 23 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.215 23 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.215 23 G C -0.164 174.642 174.900 -0.156 0.000 1.219 23 G CA 0.828 45.836 45.100 -0.154 0.000 0.791 23 G HN 0.497 nan 8.290 nan 0.000 0.550 24 P HA -0.180 nan 4.420 nan 0.000 0.218 24 P C 1.398 178.713 177.300 0.024 0.000 1.148 24 P CA 1.438 64.517 63.100 -0.035 0.000 0.822 24 P CB -0.265 31.500 31.700 0.109 0.000 0.784 25 H N 0.650 119.506 119.070 -0.358 0.000 2.290 25 H HA -0.152 4.402 4.556 -0.003 0.000 0.298 25 H C 1.533 176.785 175.328 -0.127 0.000 1.087 25 H CA 2.080 57.903 56.048 -0.375 0.000 1.291 25 H CB -0.592 28.762 29.762 -0.680 0.000 1.369 25 H HN -0.034 nan 8.280 nan 0.000 0.492 26 D N -0.216 120.215 120.400 0.051 0.000 2.178 26 D HA -0.097 4.541 4.640 -0.002 0.000 0.202 26 D C 2.528 178.815 176.300 -0.022 0.000 0.974 26 D CA 0.766 54.787 54.000 0.036 0.000 0.841 26 D CB 0.011 40.809 40.800 -0.002 0.000 0.953 26 D HN 0.197 nan 8.370 nan 0.000 0.478 27 V N 0.450 120.334 119.914 -0.049 0.000 2.261 27 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 27 V C 2.617 178.701 176.094 -0.017 0.000 1.047 27 V CA 1.250 63.519 62.300 -0.052 0.000 1.015 27 V CB -0.442 31.322 31.823 -0.097 0.000 0.642 27 V HN 0.233 nan 8.190 nan 0.000 0.446 28 L N 0.140 121.369 121.223 0.010 0.000 2.156 28 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 28 L C 2.542 179.407 176.870 -0.008 0.000 1.095 28 L CA 1.260 56.123 54.840 0.038 0.000 0.770 28 L CB -0.686 41.438 42.059 0.110 0.000 0.914 28 L HN 0.340 nan 8.230 nan 0.000 0.439 29 A N -0.227 122.548 122.820 -0.074 0.000 2.216 29 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 29 A C 2.414 179.972 177.584 -0.044 0.000 1.160 29 A CA 1.388 53.371 52.037 -0.091 0.000 0.725 29 A CB -0.502 18.412 19.000 -0.144 0.000 0.784 29 A HN 0.502 nan 8.150 nan 0.000 0.472 30 S N -0.792 114.888 115.700 -0.033 0.000 2.522 30 S HA 0.186 4.655 4.470 -0.002 0.000 0.227 30 S C 0.531 175.100 174.600 -0.051 0.000 0.986 30 S CA -0.132 58.049 58.200 -0.032 0.000 0.929 30 S CB -0.516 62.669 63.200 -0.025 0.000 0.769 30 S HN 0.373 nan 8.310 nan 0.000 0.529 31 L N 2.502 123.688 121.223 -0.062 0.000 2.331 31 L HA 0.332 4.670 4.340 -0.002 0.000 0.278 31 L C -1.272 175.526 176.870 -0.120 0.000 1.106 31 L CA -2.094 52.667 54.840 -0.130 0.000 0.824 31 L CB 1.073 43.041 42.059 -0.151 0.000 1.142 31 L HN 0.018 nan 8.230 nan 0.000 0.443 32 P HA -0.122 nan 4.420 nan 0.000 0.218 32 P C 0.182 177.461 177.300 -0.035 0.000 1.149 32 P CA 1.119 64.172 63.100 -0.079 0.000 0.817 32 P CB 0.263 31.921 31.700 -0.071 0.000 0.785 33 D N -0.590 119.775 120.400 -0.058 0.000 2.525 33 D HA 0.159 4.798 4.640 -0.002 0.000 0.229 33 D C -0.068 176.343 176.300 0.185 0.000 1.202 33 D CA -0.041 54.018 54.000 0.098 0.000 0.828 33 D CB 0.610 41.526 40.800 0.193 0.000 1.008 33 D HN 0.017 nan 8.370 nan 0.000 0.493 34 V N 1.003 120.982 119.914 0.109 0.000 2.581 34 V HA 0.316 4.435 4.120 -0.002 0.000 0.303 34 V C -0.225 175.901 176.094 0.053 0.000 1.041 34 V CA -0.722 61.652 62.300 0.123 0.000 0.907 34 V CB 2.410 34.300 31.823 0.111 0.000 0.994 34 V HN -0.124 nan 8.190 nan 0.000 0.442 35 Q N 3.281 123.111 119.800 0.049 0.000 2.339 35 Q HA 0.548 4.887 4.340 -0.002 0.000 0.268 35 Q C -0.898 175.036 176.000 -0.111 0.000 1.027 35 Q CA -0.452 55.328 55.803 -0.037 0.000 0.759 35 Q CB 1.742 30.478 28.738 -0.004 0.000 1.244 35 Q HN 0.729 nan 8.270 nan 0.000 0.464 36 V N 1.372 121.183 119.914 -0.172 0.000 2.644 36 V HA 0.671 4.790 4.120 -0.002 0.000 0.295 36 V C -0.396 175.542 176.094 -0.260 0.000 1.053 36 V CA -0.422 61.816 62.300 -0.104 0.000 0.987 36 V CB 1.411 33.118 31.823 -0.194 0.000 1.006 36 V HN 0.780 nan 8.190 nan 0.000 0.472 37 H N 3.599 122.821 119.070 0.253 0.000 2.690 37 H HA 0.586 5.141 4.556 -0.002 0.000 0.368 37 H C -1.167 174.377 175.328 0.361 0.000 1.150 37 H CA -0.723 55.482 56.048 0.263 0.000 1.174 37 H CB 2.485 32.374 29.762 0.212 0.000 1.684 37 H HN 0.575 nan 8.280 nan 0.000 0.538 38 L N 4.170 125.631 121.223 0.396 0.000 2.295 38 L HA 0.419 4.757 4.340 -0.002 0.000 0.281 38 L C -0.315 176.724 176.870 0.281 0.000 1.018 38 L CA -0.364 54.668 54.840 0.320 0.000 0.841 38 L CB 0.836 42.998 42.059 0.171 0.000 1.218 38 L HN 0.330 nan 8.230 nan 0.000 0.424 39 I N 3.164 123.928 120.570 0.324 0.000 2.377 39 I HA 0.442 4.611 4.170 -0.002 0.000 0.293 39 I C -0.455 175.885 176.117 0.372 0.000 0.987 39 I CA -0.236 61.236 61.300 0.287 0.000 1.185 39 I CB 1.760 39.947 38.000 0.311 0.000 1.341 39 I HN 0.638 nan 8.210 nan 0.000 0.455 40 W N 5.161 126.381 121.300 -0.133 0.000 3.069 40 W HA 0.290 4.949 4.660 -0.002 0.000 0.390 40 W C 0.084 176.063 176.519 -0.900 0.000 1.130 40 W CA -0.661 56.490 57.345 -0.323 0.000 1.138 40 W CB 1.567 30.944 29.460 -0.138 0.000 1.497 40 W HN 0.360 nan 8.180 nan 0.000 0.600 41 K N 0.271 119.557 120.400 -1.858 0.000 2.147 41 K HA -0.089 4.229 4.320 -0.002 0.000 0.205 41 K C 0.146 176.274 176.600 -0.787 0.000 1.049 41 K CA 1.290 56.581 56.287 -1.659 0.000 0.936 41 K CB 0.101 31.743 32.500 -1.431 0.000 0.722 41 K HN 0.099 nan 8.250 nan 0.000 0.446 42 E N -0.576 119.353 120.200 -0.452 0.000 2.413 42 E HA 0.309 4.658 4.350 -0.002 0.000 0.277 42 E C -2.782 173.780 176.600 -0.062 0.000 0.958 42 E CA -2.462 53.817 56.400 -0.202 0.000 0.779 42 E CB 1.851 31.469 29.700 -0.137 0.000 1.278 42 E HN -0.224 nan 8.360 nan 0.000 0.456 43 P HA 0.366 nan 4.420 nan 0.000 0.268 43 P C -0.120 177.199 177.300 0.031 0.000 1.208 43 P CA 0.296 63.410 63.100 0.023 0.000 0.777 43 P CB 0.536 32.248 31.700 0.021 0.000 0.875 44 G N 1.306 110.130 108.800 0.041 0.000 2.369 44 G HA2 0.148 4.107 3.960 -0.002 0.000 0.295 44 G HA3 0.148 4.107 3.960 -0.002 0.000 0.295 44 G C -3.374 171.539 174.900 0.022 0.000 1.298 44 G CA -0.913 44.204 45.100 0.029 0.000 0.940 44 G HN 0.374 nan 8.290 nan 0.000 0.536 45 P HA 0.500 nan 4.420 nan 0.000 0.275 45 P C -0.522 176.757 177.300 -0.035 0.000 1.227 45 P CA -0.145 62.943 63.100 -0.021 0.000 0.781 45 P CB 1.647 33.334 31.700 -0.021 0.000 0.906 46 V N 4.012 123.876 119.914 -0.084 0.000 2.577 46 V HA 0.201 4.320 4.120 -0.002 0.000 0.303 46 V C 0.129 176.130 176.094 -0.155 0.000 1.042 46 V CA -0.830 61.378 62.300 -0.154 0.000 0.872 46 V CB 2.342 34.009 31.823 -0.260 0.000 0.998 46 V HN 0.238 nan 8.190 nan 0.000 0.423 47 V N 4.327 124.157 119.914 -0.140 0.000 2.406 47 V HA 0.677 4.795 4.120 -0.002 0.000 0.272 47 V C 0.821 176.827 176.094 -0.147 0.000 1.043 47 V CA -0.235 61.994 62.300 -0.118 0.000 0.915 47 V CB 1.308 33.084 31.823 -0.077 0.000 0.988 47 V HN 1.025 nan 8.190 nan 0.000 0.466 48 A N 3.961 126.692 122.820 -0.148 0.000 2.310 48 A HA 0.415 4.734 4.320 -0.002 0.000 0.260 48 A C 1.647 179.166 177.584 -0.109 0.000 1.112 48 A CA 0.338 52.279 52.037 -0.160 0.000 0.804 48 A CB 0.218 19.122 19.000 -0.159 0.000 1.081 48 A HN 1.180 nan 8.150 nan 0.000 0.499 49 S N -0.222 115.419 115.700 -0.098 0.000 2.419 49 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 49 S C 1.617 176.189 174.600 -0.046 0.000 1.019 49 S CA 1.709 59.874 58.200 -0.059 0.000 0.982 49 S CB -0.765 62.407 63.200 -0.046 0.000 0.789 49 S HN 1.443 nan 8.310 nan 0.000 0.490 50 S N 0.138 115.806 115.700 -0.052 0.000 2.527 50 S HA 0.449 4.918 4.470 -0.002 0.000 0.222 50 S C 1.692 176.268 174.600 -0.040 0.000 0.985 50 S CA 0.544 58.720 58.200 -0.040 0.000 0.921 50 S CB -0.484 62.692 63.200 -0.041 0.000 0.772 50 S HN 1.452 nan 8.310 nan 0.000 0.529 51 G N 0.863 109.633 108.800 -0.050 0.000 2.195 51 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.246 51 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.246 51 G C -0.019 174.849 174.900 -0.054 0.000 0.984 51 G CA 0.055 45.127 45.100 -0.047 0.000 0.633 51 G HN 0.683 nan 8.290 nan 0.000 0.525 52 L N 1.846 123.032 121.223 -0.063 0.000 2.499 52 L HA 0.500 4.838 4.340 -0.002 0.000 0.273 52 L C 0.474 177.293 176.870 -0.084 0.000 1.195 52 L CA -0.328 54.470 54.840 -0.070 0.000 0.882 52 L CB 0.806 42.819 42.059 -0.076 0.000 1.133 52 L HN 0.043 nan 8.230 nan 0.000 0.483 53 V N 6.823 126.691 119.914 -0.077 0.000 2.394 53 V HA 0.353 4.472 4.120 -0.002 0.000 0.282 53 V C 0.372 176.410 176.094 -0.094 0.000 1.031 53 V CA -0.436 61.815 62.300 -0.082 0.000 0.881 53 V CB 1.307 33.093 31.823 -0.061 0.000 0.982 53 V HN 0.628 nan 8.190 nan 0.000 0.451 54 L N 3.996 125.151 121.223 -0.113 0.000 2.331 54 L HA 0.635 4.973 4.340 -0.002 0.000 0.268 54 L C -0.337 176.478 176.870 -0.091 0.000 1.015 54 L CA -0.808 53.959 54.840 -0.121 0.000 0.807 54 L CB 1.684 43.645 42.059 -0.163 0.000 1.293 54 L HN 0.458 nan 8.230 nan 0.000 0.451 55 Q N 1.370 121.125 119.800 -0.075 0.000 2.327 55 Q HA 0.482 4.821 4.340 -0.002 0.000 0.270 55 Q C -0.639 175.355 176.000 -0.010 0.000 1.022 55 Q CA -0.527 55.254 55.803 -0.036 0.000 0.773 55 Q CB 2.087 30.810 28.738 -0.025 0.000 1.251 55 Q HN 0.680 nan 8.270 nan 0.000 0.457 56 A N 1.713 124.545 122.820 0.021 0.000 2.425 56 A HA 0.316 4.635 4.320 -0.002 0.000 0.249 56 A C 1.111 178.741 177.584 0.077 0.000 1.084 56 A CA 0.314 52.397 52.037 0.076 0.000 0.781 56 A CB 0.217 19.297 19.000 0.134 0.000 1.019 56 A HN 0.806 nan 8.150 nan 0.000 0.490 57 T N -1.437 113.183 114.554 0.110 0.000 2.990 57 T HA 0.314 4.663 4.350 -0.002 0.000 0.250 57 T C 0.592 175.366 174.700 0.123 0.000 1.041 57 T CA 0.815 62.983 62.100 0.113 0.000 1.010 57 T CB 0.011 68.969 68.868 0.149 0.000 1.003 57 T HN 0.894 nan 8.240 nan 0.000 0.499 58 T N 1.753 116.383 114.554 0.126 0.000 2.923 58 T HA 0.554 4.903 4.350 -0.002 0.000 0.311 58 T C -0.533 174.169 174.700 0.004 0.000 1.183 58 T CA -0.329 61.822 62.100 0.086 0.000 1.020 58 T CB 1.833 70.776 68.868 0.125 0.000 1.165 58 T HN 0.444 nan 8.240 nan 0.000 0.482 59 S N 3.073 118.739 115.700 -0.057 0.000 2.600 59 S HA 0.352 4.821 4.470 -0.002 0.000 0.265 59 S C 1.200 175.725 174.600 -0.124 0.000 1.325 59 S CA -0.492 57.594 58.200 -0.189 0.000 1.002 59 S CB 0.040 63.147 63.200 -0.155 0.000 0.921 59 S HN 0.527 nan 8.310 nan 0.000 0.554 60 F N 1.026 120.781 119.950 -0.327 0.000 2.091 60 F HA -0.053 4.472 4.527 -0.002 0.000 0.299 60 F C 2.841 178.607 175.800 -0.057 0.000 1.103 60 F CA 1.031 58.767 58.000 -0.441 0.000 1.228 60 F CB -1.727 36.993 39.000 -0.466 0.000 0.984 60 F HN 0.766 nan 8.300 nan 0.000 0.477 61 A N -0.562 122.344 122.820 0.143 0.000 2.015 61 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 61 A C 1.704 179.343 177.584 0.091 0.000 1.163 61 A CA 1.820 53.927 52.037 0.116 0.000 0.646 61 A CB -0.588 18.447 19.000 0.058 0.000 0.806 61 A HN 0.290 nan 8.150 nan 0.000 0.448 62 D N -1.337 119.103 120.400 0.066 0.000 2.349 62 D HA 0.082 4.720 4.640 -0.002 0.000 0.214 62 D C 0.368 176.700 176.300 0.053 0.000 1.063 62 D CA -0.032 53.999 54.000 0.051 0.000 0.847 62 D CB -0.422 40.399 40.800 0.035 0.000 0.933 62 D HN 0.331 nan 8.370 nan 0.000 0.513 63 C N 3.615 122.969 119.300 0.091 0.000 2.648 63 C HA 0.199 4.658 4.460 -0.002 0.000 0.419 63 C C -1.735 173.256 174.990 0.002 0.000 1.352 63 C CA -1.260 57.785 59.018 0.044 0.000 1.816 63 C CB 0.017 27.901 27.740 0.240 0.000 2.598 63 C HN 0.152 nan 8.230 nan 0.000 0.598 64 P HA 0.287 nan 4.420 nan 0.000 0.274 64 P C -2.740 174.535 177.300 -0.042 0.000 1.256 64 P CA -1.361 61.706 63.100 -0.054 0.000 0.795 64 P CB -0.450 31.220 31.700 -0.049 0.000 1.038 65 P HA 0.107 nan 4.420 nan 0.000 0.263 65 P C -0.372 176.909 177.300 -0.032 0.000 1.195 65 P CA 0.635 63.711 63.100 -0.040 0.000 0.762 65 P CB 0.101 31.782 31.700 -0.031 0.000 0.799 66 L N 3.601 124.795 121.223 -0.049 0.000 2.312 66 L HA 0.217 4.556 4.340 -0.002 0.000 0.281 66 L C 1.298 178.157 176.870 -0.019 0.000 1.070 66 L CA -0.220 54.608 54.840 -0.019 0.000 0.805 66 L CB 0.833 42.877 42.059 -0.025 0.000 1.174 66 L HN 0.353 nan 8.230 nan 0.000 0.434 67 D N 1.340 121.748 120.400 0.015 0.000 2.213 67 D HA 0.036 4.675 4.640 -0.002 0.000 0.205 67 D C 0.136 176.464 176.300 0.047 0.000 0.961 67 D CA 1.097 55.107 54.000 0.017 0.000 0.853 67 D CB 0.772 41.593 40.800 0.036 0.000 0.967 67 D HN 0.157 nan 8.370 nan 0.000 0.496 68 V N 1.755 121.694 119.914 0.042 0.000 2.577 68 V HA 0.371 4.489 4.120 -0.002 0.000 0.303 68 V C -0.358 175.713 176.094 -0.039 0.000 1.042 68 V CA -0.857 61.464 62.300 0.035 0.000 0.872 68 V CB 2.850 34.686 31.823 0.022 0.000 0.998 68 V HN -0.061 nan 8.190 nan 0.000 0.423 69 I N 4.256 124.800 120.570 -0.043 0.000 2.441 69 I HA 0.710 4.879 4.170 -0.002 0.000 0.295 69 I C -0.887 175.196 176.117 -0.057 0.000 0.994 69 I CA -0.254 61.012 61.300 -0.057 0.000 1.144 69 I CB 1.410 39.388 38.000 -0.038 0.000 1.314 69 I HN 0.794 nan 8.210 nan 0.000 0.445 70 C N 8.720 127.971 119.300 -0.083 0.000 2.397 70 C HA 0.571 5.029 4.460 -0.002 0.000 0.325 70 C C -0.779 174.330 174.990 0.199 0.000 1.201 70 C CA -0.682 58.360 59.018 0.041 0.000 1.377 70 C CB 0.537 28.250 27.740 -0.045 0.000 2.038 70 C HN 0.572 nan 8.230 nan 0.000 0.457 71 I N 8.865 129.572 120.570 0.228 0.000 2.307 71 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 71 I C -1.752 174.556 176.117 0.318 0.000 1.021 71 I CA -2.573 58.898 61.300 0.285 0.000 1.224 71 I CB 0.918 39.039 38.000 0.202 0.000 1.376 71 I HN 0.500 nan 8.210 nan 0.000 0.470 72 P HA 0.279 nan 4.420 nan 0.000 0.277 72 P C 0.110 177.623 177.300 0.354 0.000 1.271 72 P CA -0.012 63.256 63.100 0.279 0.000 0.795 72 P CB 1.525 33.306 31.700 0.134 0.000 1.101 73 G N -2.111 106.832 108.800 0.238 0.000 2.857 73 G HA2 0.694 4.652 3.960 -0.002 0.000 0.217 73 G HA3 0.694 4.652 3.960 -0.002 0.000 0.217 73 G C -0.169 174.848 174.900 0.196 0.000 1.357 73 G CA -0.586 44.646 45.100 0.220 0.000 1.033 73 G HN 0.844 nan 8.290 nan 0.000 0.571 74 G N -2.875 105.971 108.800 0.077 0.000 2.423 74 G HA2 0.197 4.155 3.960 -0.002 0.000 0.684 74 G HA3 0.197 4.155 3.960 -0.002 0.000 0.684 74 G C 0.714 175.627 174.900 0.021 0.000 1.309 74 G CA 0.455 45.574 45.100 0.032 0.000 0.950 74 G HN 1.011 nan 8.290 nan 0.000 0.587 75 T N 0.547 115.100 114.554 -0.002 0.000 2.685 75 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 75 T C 2.588 177.301 174.700 0.021 0.000 1.034 75 T CA 2.859 64.951 62.100 -0.013 0.000 1.149 75 T CB -0.653 68.212 68.868 -0.004 0.000 0.860 75 T HN 1.634 nan 8.240 nan 0.000 0.449 76 G N 0.570 109.447 108.800 0.129 0.000 2.535 76 G HA2 -0.100 3.858 3.960 -0.002 0.000 0.218 76 G HA3 -0.100 3.858 3.960 -0.002 0.000 0.218 76 G C 1.586 176.456 174.900 -0.049 0.000 1.122 76 G CA 0.410 45.609 45.100 0.164 0.000 0.769 76 G HN 0.450 nan 8.290 nan 0.000 0.549 77 V N 1.389 121.247 119.914 -0.093 0.000 2.490 77 V HA -0.114 4.005 4.120 -0.002 0.000 0.250 77 V C 3.090 179.068 176.094 -0.194 0.000 1.061 77 V CA 1.941 64.078 62.300 -0.271 0.000 1.064 77 V CB -0.819 30.891 31.823 -0.189 0.000 0.670 77 V HN 0.432 nan 8.190 nan 0.000 0.461 78 G N -0.271 108.454 108.800 -0.124 0.000 2.446 78 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.217 78 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.217 78 G C 1.776 176.637 174.900 -0.064 0.000 1.168 78 G CA 1.115 46.164 45.100 -0.084 0.000 0.771 78 G HN 0.615 nan 8.290 nan 0.000 0.551 79 A N 0.165 122.955 122.820 -0.050 0.000 1.902 79 A HA 0.091 4.409 4.320 -0.002 0.000 0.217 79 A C 2.359 179.926 177.584 -0.029 0.000 1.181 79 A CA 1.592 53.619 52.037 -0.017 0.000 0.623 79 A CB -0.440 18.573 19.000 0.020 0.000 0.818 79 A HN 0.376 nan 8.150 nan 0.000 0.443 80 L N -0.613 120.546 121.223 -0.106 0.000 2.141 80 L HA -0.043 4.295 4.340 -0.002 0.000 0.209 80 L C 2.420 179.240 176.870 -0.083 0.000 1.094 80 L CA 1.612 56.382 54.840 -0.115 0.000 0.763 80 L CB -0.426 41.400 42.059 -0.388 0.000 0.908 80 L HN 0.415 nan 8.230 nan 0.000 0.437 81 M N -1.198 118.344 119.600 -0.098 0.000 2.539 81 M HA -0.136 4.343 4.480 -0.002 0.000 0.261 81 M C 0.531 176.808 176.300 -0.039 0.000 1.069 81 M CA 1.279 56.537 55.300 -0.070 0.000 1.081 81 M CB -0.076 32.480 32.600 -0.074 0.000 1.412 81 M HN 0.242 nan 8.290 nan 0.000 0.482 82 E N -0.460 119.725 120.200 -0.024 0.000 2.995 82 E HA 0.066 4.414 4.350 -0.002 0.000 0.203 82 E C -0.571 176.033 176.600 0.007 0.000 0.980 82 E CA -0.140 56.254 56.400 -0.009 0.000 1.172 82 E CB 0.458 30.153 29.700 -0.007 0.000 1.088 82 E HN 0.104 nan 8.360 nan 0.000 0.463 83 D N 1.805 122.215 120.400 0.016 0.000 2.467 83 D HA 0.114 4.753 4.640 -0.002 0.000 0.220 83 D C -1.635 174.679 176.300 0.023 0.000 1.103 83 D CA -2.414 51.610 54.000 0.040 0.000 0.886 83 D CB 1.416 42.272 40.800 0.093 0.000 1.025 83 D HN -0.069 nan 8.370 nan 0.000 0.514 84 P HA -0.157 nan 4.420 nan 0.000 0.217 84 P C 1.358 178.654 177.300 -0.006 0.000 1.150 84 P CA 0.887 63.986 63.100 -0.002 0.000 0.832 84 P CB 0.432 32.130 31.700 -0.003 0.000 0.787 85 Q N -0.099 119.706 119.800 0.009 0.000 2.079 85 Q HA -0.136 4.202 4.340 -0.002 0.000 0.200 85 Q C 2.105 178.064 176.000 -0.068 0.000 0.974 85 Q CA 1.827 57.637 55.803 0.011 0.000 0.840 85 Q CB -0.567 28.215 28.738 0.074 0.000 0.898 85 Q HN 0.102 nan 8.270 nan 0.000 0.430 86 A N 0.731 123.537 122.820 -0.023 0.000 1.902 86 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 86 A C 2.046 179.586 177.584 -0.075 0.000 1.181 86 A CA 1.129 53.104 52.037 -0.104 0.000 0.623 86 A CB -0.662 18.435 19.000 0.162 0.000 0.818 86 A HN 0.445 nan 8.150 nan 0.000 0.443 87 L N -0.837 120.366 121.223 -0.032 0.000 2.093 87 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 87 L C 3.083 179.915 176.870 -0.063 0.000 1.085 87 L CA 1.015 55.833 54.840 -0.037 0.000 0.755 87 L CB -0.596 41.445 42.059 -0.030 0.000 0.904 87 L HN 0.437 nan 8.230 nan 0.000 0.435 88 A N -0.024 122.756 122.820 -0.066 0.000 1.902 88 A HA -0.262 4.056 4.320 -0.002 0.000 0.217 88 A C 2.178 179.696 177.584 -0.109 0.000 1.181 88 A CA 1.450 53.442 52.037 -0.075 0.000 0.623 88 A CB -0.794 18.175 19.000 -0.051 0.000 0.818 88 A HN 0.406 nan 8.150 nan 0.000 0.443 89 F N 0.831 120.589 119.950 -0.321 0.000 2.095 89 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 89 F C 1.940 177.585 175.800 -0.258 0.000 1.104 89 F CA 1.887 59.647 58.000 -0.400 0.000 1.232 89 F CB -0.283 38.167 39.000 -0.918 0.000 0.987 89 F HN 0.189 nan 8.300 nan 0.000 0.475 90 I N 0.157 120.601 120.570 -0.209 0.000 2.163 90 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 90 I C 2.656 178.633 176.117 -0.235 0.000 1.085 90 I CA 1.471 62.648 61.300 -0.204 0.000 1.347 90 I CB -0.557 37.423 38.000 -0.034 0.000 1.044 90 I HN 0.103 nan 8.210 nan 0.000 0.408 91 R N 0.395 120.789 120.500 -0.177 0.000 2.073 91 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 91 R C 2.381 178.570 176.300 -0.185 0.000 1.134 91 R CA 1.585 57.595 56.100 -0.149 0.000 0.952 91 R CB -0.311 29.924 30.300 -0.108 0.000 0.850 91 R HN 0.488 nan 8.270 nan 0.000 0.433 92 Q N -0.095 119.567 119.800 -0.230 0.000 2.061 92 Q HA -0.192 4.146 4.340 -0.002 0.000 0.204 92 Q C 2.257 178.093 176.000 -0.274 0.000 0.984 92 Q CA 1.289 56.955 55.803 -0.228 0.000 0.846 92 Q CB 0.004 28.606 28.738 -0.226 0.000 0.902 92 Q HN 0.287 nan 8.270 nan 0.000 0.421 93 Q N -0.081 119.463 119.800 -0.428 0.000 2.079 93 Q HA -0.083 4.255 4.340 -0.002 0.000 0.200 93 Q C 2.132 177.989 176.000 -0.239 0.000 0.974 93 Q CA 1.414 56.984 55.803 -0.387 0.000 0.840 93 Q CB -0.314 28.069 28.738 -0.592 0.000 0.898 93 Q HN 0.395 nan 8.270 nan 0.000 0.430 94 A N 1.048 123.738 122.820 -0.216 0.000 2.019 94 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 94 A C 2.285 179.791 177.584 -0.130 0.000 1.164 94 A CA 1.541 53.489 52.037 -0.147 0.000 0.644 94 A CB -0.490 18.435 19.000 -0.124 0.000 0.805 94 A HN 0.353 nan 8.150 nan 0.000 0.449 95 A N -0.450 122.290 122.820 -0.134 0.000 1.972 95 A HA -0.114 4.204 4.320 -0.002 0.000 0.219 95 A C 2.134 179.655 177.584 -0.105 0.000 1.169 95 A CA 1.576 53.547 52.037 -0.110 0.000 0.635 95 A CB -0.234 18.703 19.000 -0.104 0.000 0.810 95 A HN 0.539 nan 8.150 nan 0.000 0.446 96 R N -1.493 118.939 120.500 -0.113 0.000 2.476 96 R HA 0.376 4.715 4.340 -0.002 0.000 0.276 96 R C 0.369 176.606 176.300 -0.105 0.000 0.941 96 R CA 0.348 56.388 56.100 -0.101 0.000 1.088 96 R CB 0.511 30.758 30.300 -0.089 0.000 1.216 96 R HN 0.367 nan 8.270 nan 0.000 0.533 97 A N 1.103 123.855 122.820 -0.113 0.000 2.425 97 A HA 0.162 4.481 4.320 -0.002 0.000 0.249 97 A C 0.798 178.296 177.584 -0.143 0.000 1.084 97 A CA -0.259 51.716 52.037 -0.103 0.000 0.781 97 A CB 0.458 19.405 19.000 -0.089 0.000 1.019 97 A HN 0.270 nan 8.150 nan 0.000 0.490 98 R N 0.216 120.622 120.500 -0.157 0.000 2.115 98 R HA -0.063 4.276 4.340 -0.002 0.000 0.230 98 R C -0.671 175.262 176.300 -0.612 0.000 1.111 98 R CA 1.292 57.180 56.100 -0.353 0.000 0.976 98 R CB -0.122 30.000 30.300 -0.298 0.000 0.870 98 R HN 0.746 nan 8.270 nan 0.000 0.445 99 Y N -1.134 119.116 120.300 -0.083 0.000 2.457 99 Y HA 0.366 4.915 4.550 -0.002 0.000 0.343 99 Y C -0.609 175.229 175.900 -0.103 0.000 0.994 99 Y CA -1.046 56.997 58.100 -0.094 0.000 1.031 99 Y CB 2.197 40.602 38.460 -0.091 0.000 1.246 99 Y HN -0.371 nan 8.280 nan 0.000 0.449 100 V N 2.874 122.805 119.914 0.028 0.000 2.409 100 V HA 0.727 4.845 4.120 -0.002 0.000 0.291 100 V C -0.355 175.700 176.094 -0.065 0.000 1.020 100 V CA -0.556 61.726 62.300 -0.029 0.000 0.848 100 V CB 1.634 33.423 31.823 -0.056 0.000 0.990 100 V HN 0.895 nan 8.190 nan 0.000 0.430 101 T N 1.125 115.636 114.554 -0.072 0.000 2.864 101 T HA 0.899 5.247 4.350 -0.002 0.000 0.299 101 T C -0.527 174.175 174.700 0.004 0.000 1.166 101 T CA -0.389 61.611 62.100 -0.167 0.000 1.007 101 T CB 2.234 70.905 68.868 -0.329 0.000 1.219 101 T HN 0.992 nan 8.240 nan 0.000 0.506 102 S N -0.174 115.554 115.700 0.047 0.000 2.588 102 S HA 0.745 5.214 4.470 -0.002 0.000 0.269 102 S C -1.536 173.271 174.600 0.345 0.000 1.157 102 S CA -0.824 57.499 58.200 0.206 0.000 0.824 102 S CB 1.384 64.654 63.200 0.117 0.000 1.126 102 S HN 0.968 nan 8.310 nan 0.000 0.464 103 V N 1.698 121.799 119.914 0.312 0.000 2.604 103 V HA 0.891 5.009 4.120 -0.002 0.000 0.305 103 V C 1.019 177.234 176.094 0.201 0.000 1.043 103 V CA 0.255 62.721 62.300 0.277 0.000 0.888 103 V CB 0.407 32.361 31.823 0.218 0.000 0.995 103 V HN 2.161 nan 8.190 nan 0.000 0.429 104 A N 4.058 126.997 122.820 0.199 0.000 5.585 104 A HA -0.276 4.043 4.320 -0.002 0.000 0.295 104 A C 1.606 179.268 177.584 0.130 0.000 1.985 104 A CA 1.697 53.852 52.037 0.198 0.000 0.716 104 A CB -2.138 16.977 19.000 0.193 0.000 1.237 104 A HN 1.953 nan 8.150 nan 0.000 0.371 105 T N -1.109 113.472 114.554 0.045 0.000 3.163 105 T HA 0.327 4.675 4.350 -0.002 0.000 0.260 105 T C 1.821 176.512 174.700 -0.015 0.000 1.156 105 T CA 1.511 63.575 62.100 -0.060 0.000 1.072 105 T CB -0.880 67.813 68.868 -0.292 0.000 0.937 105 T HN 2.009 nan 8.240 nan 0.000 0.528 106 G N 2.194 111.038 108.800 0.073 0.000 2.462 106 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 106 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 106 G C 1.836 176.765 174.900 0.048 0.000 1.121 106 G CA 1.087 46.245 45.100 0.096 0.000 0.758 106 G HN 0.723 nan 8.290 nan 0.000 0.559 107 S N 0.491 116.215 115.700 0.039 0.000 2.423 107 S HA 0.051 4.519 4.470 -0.002 0.000 0.231 107 S C 2.225 176.810 174.600 -0.026 0.000 1.014 107 S CA 0.760 58.964 58.200 0.006 0.000 0.965 107 S CB -0.287 62.912 63.200 -0.001 0.000 0.785 107 S HN 0.330 nan 8.310 nan 0.000 0.495 108 L N 1.082 122.280 121.223 -0.041 0.000 2.141 108 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 108 L C 2.530 179.364 176.870 -0.060 0.000 1.094 108 L CA 0.673 55.478 54.840 -0.059 0.000 0.763 108 L CB -0.778 41.231 42.059 -0.084 0.000 0.908 108 L HN 0.249 nan 8.230 nan 0.000 0.437 109 V N 0.152 120.030 119.914 -0.061 0.000 2.307 109 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 109 V C 2.451 178.523 176.094 -0.037 0.000 1.045 109 V CA 1.445 63.708 62.300 -0.062 0.000 1.024 109 V CB -0.417 31.360 31.823 -0.077 0.000 0.651 109 V HN 0.331 nan 8.190 nan 0.000 0.449 110 L N 0.672 121.882 121.223 -0.022 0.000 2.043 110 L HA -0.166 4.172 4.340 -0.002 0.000 0.212 110 L C 2.663 179.511 176.870 -0.036 0.000 1.075 110 L CA 1.902 56.726 54.840 -0.026 0.000 0.752 110 L CB -1.265 40.781 42.059 -0.021 0.000 0.891 110 L HN 0.496 nan 8.230 nan 0.000 0.432 111 G N -0.454 108.323 108.800 -0.038 0.000 2.421 111 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.216 111 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.216 111 G C 1.754 176.630 174.900 -0.039 0.000 1.171 111 G CA 0.795 45.871 45.100 -0.040 0.000 0.775 111 G HN 0.481 nan 8.290 nan 0.000 0.543 112 A N 0.888 123.683 122.820 -0.041 0.000 2.019 112 A HA 0.325 4.644 4.320 -0.002 0.000 0.219 112 A C 2.598 180.159 177.584 -0.037 0.000 1.164 112 A CA 2.005 54.018 52.037 -0.039 0.000 0.644 112 A CB -0.469 18.504 19.000 -0.044 0.000 0.805 112 A HN 0.821 nan 8.150 nan 0.000 0.449 113 A N -1.905 120.891 122.820 -0.040 0.000 2.238 113 A HA 0.407 4.726 4.320 -0.002 0.000 0.208 113 A C 1.764 179.321 177.584 -0.045 0.000 1.177 113 A CA 1.198 53.209 52.037 -0.043 0.000 0.804 113 A CB -0.838 18.134 19.000 -0.046 0.000 0.823 113 A HN 1.856 nan 8.150 nan 0.000 0.482 114 G N -1.412 107.363 108.800 -0.041 0.000 2.141 114 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.242 114 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.242 114 G C 0.557 175.431 174.900 -0.042 0.000 0.982 114 G CA 0.373 45.450 45.100 -0.040 0.000 0.662 114 G HN 0.483 nan 8.290 nan 0.000 0.527 115 L N -0.296 120.900 121.223 -0.045 0.000 2.607 115 L HA 0.413 4.752 4.340 -0.002 0.000 0.228 115 L C 1.984 178.827 176.870 -0.044 0.000 1.123 115 L CA 0.143 54.954 54.840 -0.048 0.000 0.890 115 L CB 0.131 42.158 42.059 -0.053 0.000 1.103 115 L HN 0.259 nan 8.230 nan 0.000 0.468 116 L N -0.874 120.325 121.223 -0.040 0.000 2.728 116 L HA 0.170 4.508 4.340 -0.002 0.000 0.238 116 L C 0.367 177.218 176.870 -0.033 0.000 1.143 116 L CA -0.247 54.571 54.840 -0.038 0.000 0.937 116 L CB 0.113 42.148 42.059 -0.041 0.000 1.225 116 L HN 0.173 nan 8.230 nan 0.000 0.507 117 Q N 1.417 121.199 119.800 -0.031 0.000 2.239 117 Q HA 0.097 4.436 4.340 -0.002 0.000 0.286 117 Q C 1.284 177.270 176.000 -0.023 0.000 1.102 117 Q CA 0.985 56.772 55.803 -0.026 0.000 0.936 117 Q CB 0.438 29.161 28.738 -0.026 0.000 1.127 117 Q HN 0.480 nan 8.270 nan 0.000 0.380 118 G N 2.754 111.543 108.800 -0.018 0.000 2.166 118 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 118 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 118 G C -0.022 174.869 174.900 -0.015 0.000 0.986 118 G CA 0.190 45.282 45.100 -0.014 0.000 0.683 118 G HN 0.389 nan 8.290 nan 0.000 0.527 119 K N 0.450 120.838 120.400 -0.019 0.000 2.159 119 K HA 0.421 4.740 4.320 -0.002 0.000 0.266 119 K C 0.775 177.366 176.600 -0.016 0.000 0.975 119 K CA -0.786 55.489 56.287 -0.020 0.000 0.865 119 K CB 1.158 33.641 32.500 -0.029 0.000 1.087 119 K HN 0.364 nan 8.250 nan 0.000 0.446 120 R N 1.014 121.509 120.500 -0.008 0.000 2.442 120 R HA 0.408 4.747 4.340 -0.002 0.000 0.291 120 R C -0.092 176.201 176.300 -0.010 0.000 1.069 120 R CA -0.055 56.045 56.100 -0.000 0.000 1.022 120 R CB 0.559 30.867 30.300 0.013 0.000 0.976 120 R HN 0.694 nan 8.270 nan 0.000 0.443 121 A N 1.752 124.562 122.820 -0.018 0.000 2.610 121 A HA 0.586 4.904 4.320 -0.002 0.000 0.291 121 A C -0.909 176.641 177.584 -0.056 0.000 1.086 121 A CA -0.590 51.427 52.037 -0.034 0.000 0.677 121 A CB 2.304 21.272 19.000 -0.054 0.000 1.278 121 A HN 0.551 nan 8.150 nan 0.000 0.414 122 T N -0.909 113.623 114.554 -0.036 0.000 2.858 122 T HA 0.870 5.218 4.350 -0.002 0.000 0.285 122 T C -0.358 174.306 174.700 -0.061 0.000 1.052 122 T CA 0.403 62.479 62.100 -0.039 0.000 1.009 122 T CB 1.911 70.875 68.868 0.160 0.000 1.241 122 T HN 1.528 nan 8.240 nan 0.000 0.542 123 T N -0.521 114.023 114.554 -0.016 0.000 2.665 123 T HA 0.321 4.670 4.350 -0.002 0.000 0.303 123 T C -1.473 173.379 174.700 0.254 0.000 1.334 123 T CA -0.601 61.551 62.100 0.086 0.000 1.011 123 T CB 0.672 69.542 68.868 0.004 0.000 1.573 123 T HN 0.728 nan 8.240 nan 0.000 0.492 124 H N 2.106 121.278 119.070 0.170 0.000 3.064 124 H HA 0.000 4.555 4.556 -0.003 0.000 0.329 124 H C 1.602 177.073 175.328 0.238 0.000 1.020 124 H CA 0.977 57.149 56.048 0.205 0.000 1.402 124 H CB 0.380 30.231 29.762 0.150 0.000 1.379 124 H HN 0.777 nan 8.280 nan 0.000 0.594 125 W N 4.170 125.427 121.300 -0.071 0.000 2.325 125 W HA -0.183 4.476 4.660 -0.003 0.000 0.299 125 W C 1.190 177.829 176.519 0.200 0.000 1.215 125 W CA 1.002 58.386 57.345 0.065 0.000 1.244 125 W CB -1.172 28.242 29.460 -0.078 0.000 1.140 125 W HN 0.604 nan 8.180 nan 0.000 0.523 126 A N -0.206 122.254 122.820 -0.600 0.000 2.167 126 A HA -0.044 4.274 4.320 -0.002 0.000 0.214 126 A C 1.030 178.274 177.584 -0.566 0.000 1.151 126 A CA 0.801 52.314 52.037 -0.873 0.000 0.735 126 A CB -0.966 17.247 19.000 -1.311 0.000 0.802 126 A HN 0.445 nan 8.150 nan 0.000 0.467 127 Y N -2.770 117.533 120.300 0.005 0.000 2.612 127 Y HA 0.182 4.730 4.550 -0.002 0.000 0.250 127 Y C 1.743 177.684 175.900 0.070 0.000 1.175 127 Y CA -0.476 57.632 58.100 0.014 0.000 1.205 127 Y CB -0.153 38.290 38.460 -0.028 0.000 1.201 127 Y HN 0.448 nan 8.280 nan 0.000 0.532 128 H N 1.757 120.908 119.070 0.135 0.000 2.456 128 H HA -0.135 4.419 4.556 -0.002 0.000 0.296 128 H C 1.568 176.940 175.328 0.074 0.000 1.079 128 H CA 1.834 57.938 56.048 0.094 0.000 1.322 128 H CB 0.379 30.195 29.762 0.089 0.000 1.388 128 H HN 0.697 nan 8.280 nan 0.000 0.538 129 E N 0.512 120.823 120.200 0.185 0.000 2.409 129 E HA -0.095 4.253 4.350 -0.002 0.000 0.198 129 E C 1.621 178.259 176.600 0.065 0.000 1.024 129 E CA 0.448 56.921 56.400 0.123 0.000 0.861 129 E CB -0.220 29.541 29.700 0.101 0.000 0.788 129 E HN 0.444 nan 8.360 nan 0.000 0.521 130 L N 0.545 121.801 121.223 0.055 0.000 2.591 130 L HA 0.098 4.437 4.340 -0.002 0.000 0.228 130 L C 2.058 178.919 176.870 -0.014 0.000 1.133 130 L CA -0.060 54.797 54.840 0.028 0.000 0.880 130 L CB -0.120 41.974 42.059 0.058 0.000 1.033 130 L HN 0.178 nan 8.230 nan 0.000 0.450 131 L N 0.075 121.265 121.223 -0.054 0.000 2.044 131 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 131 L C 2.919 179.762 176.870 -0.045 0.000 1.075 131 L CA 1.251 56.039 54.840 -0.086 0.000 0.747 131 L CB -0.593 41.352 42.059 -0.190 0.000 0.903 131 L HN 0.257 nan 8.230 nan 0.000 0.435 132 A N 0.631 123.440 122.820 -0.018 0.000 1.908 132 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 132 A C -0.100 177.482 177.584 -0.003 0.000 1.181 132 A CA 1.698 53.735 52.037 -0.000 0.000 0.627 132 A CB -1.864 17.151 19.000 0.024 0.000 0.818 132 A HN 0.325 nan 8.150 nan 0.000 0.445 133 P HA -0.036 nan 4.420 nan 0.000 0.230 133 P C 0.841 178.132 177.300 -0.014 0.000 1.158 133 P CA 0.727 63.823 63.100 -0.006 0.000 0.769 133 P CB -0.117 31.580 31.700 -0.005 0.000 0.807 134 L N -1.478 119.734 121.223 -0.020 0.000 2.611 134 L HA 0.312 4.651 4.340 -0.002 0.000 0.229 134 L C 1.564 178.419 176.870 -0.025 0.000 1.137 134 L CA 0.598 55.423 54.840 -0.025 0.000 0.901 134 L CB -0.762 41.278 42.059 -0.032 0.000 1.098 134 L HN 0.092 nan 8.230 nan 0.000 0.456 135 G N -0.200 108.589 108.800 -0.020 0.000 2.175 135 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 135 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 135 G C 0.428 175.317 174.900 -0.019 0.000 0.982 135 G CA -0.032 45.058 45.100 -0.017 0.000 0.641 135 G HN 0.480 nan 8.290 nan 0.000 0.527 136 A N 0.521 123.326 122.820 -0.026 0.000 2.332 136 A HA 0.653 4.971 4.320 -0.002 0.000 0.258 136 A C 0.536 178.111 177.584 -0.015 0.000 1.087 136 A CA -0.055 51.965 52.037 -0.029 0.000 0.802 136 A CB 0.268 19.237 19.000 -0.052 0.000 1.042 136 A HN 0.633 nan 8.150 nan 0.000 0.489 137 I N 2.440 123.005 120.570 -0.008 0.000 2.287 137 I HA 0.251 4.419 4.170 -0.002 0.000 0.290 137 I C -2.360 173.767 176.117 0.017 0.000 1.069 137 I CA -2.748 58.560 61.300 0.013 0.000 1.237 137 I CB 0.163 38.174 38.000 0.018 0.000 1.418 137 I HN 0.240 nan 8.210 nan 0.000 0.481 138 P HA 0.216 nan 4.420 nan 0.000 0.271 138 P C -0.500 176.868 177.300 0.113 0.000 1.216 138 P CA -0.055 63.059 63.100 0.023 0.000 0.771 138 P CB 1.046 32.781 31.700 0.057 0.000 0.864 139 V N 4.003 123.987 119.914 0.116 0.000 2.638 139 V HA 0.215 4.334 4.120 -0.002 0.000 0.306 139 V C 0.012 176.188 176.094 0.137 0.000 1.052 139 V CA -0.527 61.862 62.300 0.149 0.000 0.885 139 V CB 1.655 33.541 31.823 0.105 0.000 0.999 139 V HN 0.579 nan 8.190 nan 0.000 0.424 140 H N 4.163 123.301 119.070 0.113 0.000 2.726 140 H HA 0.504 5.058 4.556 -0.002 0.000 0.244 140 H C -0.342 175.011 175.328 0.042 0.000 1.669 140 H CA -0.033 56.016 56.048 0.001 0.000 1.293 140 H CB 0.667 30.350 29.762 -0.131 0.000 1.640 140 H HN 0.675 nan 8.280 nan 0.000 0.553 141 E N 0.546 120.839 120.200 0.155 0.000 2.429 141 E HA 0.282 4.631 4.350 -0.002 0.000 0.276 141 E C 0.591 177.266 176.600 0.126 0.000 0.953 141 E CA -0.986 55.487 56.400 0.122 0.000 0.787 141 E CB 2.141 31.904 29.700 0.105 0.000 1.307 141 E HN 0.231 nan 8.360 nan 0.000 0.458 142 R N -0.236 120.331 120.500 0.112 0.000 2.075 142 R HA 0.038 4.376 4.340 -0.002 0.000 0.232 142 R C 0.491 176.883 176.300 0.153 0.000 1.126 142 R CA 0.953 57.128 56.100 0.125 0.000 0.963 142 R CB -0.010 30.355 30.300 0.108 0.000 0.858 142 R HN 0.210 nan 8.270 nan 0.000 0.435 143 V N 1.384 121.385 119.914 0.144 0.000 2.577 143 V HA 0.284 4.402 4.120 -0.002 0.000 0.303 143 V C -0.444 175.712 176.094 0.102 0.000 1.042 143 V CA -0.770 61.624 62.300 0.156 0.000 0.872 143 V CB 2.542 34.486 31.823 0.201 0.000 0.998 143 V HN -0.201 nan 8.190 nan 0.000 0.423 144 V N 5.063 125.022 119.914 0.074 0.000 2.417 144 V HA 0.604 4.723 4.120 -0.002 0.000 0.291 144 V C -0.070 176.030 176.094 0.010 0.000 1.024 144 V CA -0.707 61.622 62.300 0.047 0.000 0.861 144 V CB 1.856 33.709 31.823 0.049 0.000 0.985 144 V HN 0.887 nan 8.190 nan 0.000 0.436 145 R N 2.847 123.355 120.500 0.013 0.000 2.494 145 R HA 0.600 4.938 4.340 -0.002 0.000 0.305 145 R C -1.483 174.818 176.300 0.002 0.000 0.959 145 R CA -0.424 55.676 56.100 -0.001 0.000 0.864 145 R CB 1.402 31.710 30.300 0.014 0.000 1.159 145 R HN 0.728 nan 8.270 nan 0.000 0.446 146 D N 3.552 123.946 120.400 -0.010 0.000 2.386 146 D HA 0.316 4.955 4.640 -0.002 0.000 0.247 146 D C 0.501 176.789 176.300 -0.020 0.000 1.336 146 D CA 0.864 54.857 54.000 -0.011 0.000 0.976 146 D CB 1.328 42.119 40.800 -0.015 0.000 1.257 146 D HN 0.773 nan 8.370 nan 0.000 0.570 147 G N 4.713 113.503 108.800 -0.016 0.000 2.596 147 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.304 147 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.304 147 G C 0.750 175.632 174.900 -0.030 0.000 1.189 147 G CA 0.585 45.666 45.100 -0.031 0.000 0.986 147 G HN 0.665 nan 8.290 nan 0.000 0.548 148 N N 0.779 119.438 118.700 -0.068 0.000 2.268 148 N HA 0.335 5.074 4.740 -0.002 0.000 0.204 148 N C 0.461 175.960 175.510 -0.018 0.000 1.124 148 N CA 0.446 53.445 53.050 -0.086 0.000 0.838 148 N CB 0.348 38.685 38.487 -0.250 0.000 0.994 148 N HN 0.735 nan 8.380 nan 0.000 0.489 149 L N 0.780 121.985 121.223 -0.031 0.000 2.275 149 L HA 0.512 4.850 4.340 -0.002 0.000 0.288 149 L C -1.323 175.500 176.870 -0.078 0.000 1.046 149 L CA -0.554 54.254 54.840 -0.053 0.000 0.805 149 L CB 0.805 42.831 42.059 -0.054 0.000 1.193 149 L HN -0.031 nan 8.230 nan 0.000 0.426 150 L N 4.765 125.884 121.223 -0.173 0.000 2.376 150 L HA 0.675 5.014 4.340 -0.002 0.000 0.275 150 L C -0.129 176.523 176.870 -0.363 0.000 0.987 150 L CA -0.182 54.479 54.840 -0.298 0.000 0.828 150 L CB 2.072 43.822 42.059 -0.515 0.000 1.249 150 L HN 0.743 nan 8.230 nan 0.000 0.409 151 T N -0.651 113.802 114.554 -0.168 0.000 2.876 151 T HA 0.936 5.285 4.350 -0.002 0.000 0.289 151 T C -0.181 174.580 174.700 0.102 0.000 1.014 151 T CA -0.798 61.281 62.100 -0.036 0.000 0.986 151 T CB 2.064 70.929 68.868 -0.004 0.000 1.021 151 T HN 0.730 nan 8.240 nan 0.000 0.458 152 G N -0.285 108.666 108.800 0.251 0.000 2.701 152 G HA2 0.578 4.537 3.960 -0.002 0.000 0.300 152 G HA3 0.578 4.537 3.960 -0.002 0.000 0.300 152 G C 0.564 175.605 174.900 0.235 0.000 1.410 152 G CA -0.426 44.840 45.100 0.276 0.000 1.014 152 G HN 1.013 nan 8.290 nan 0.000 0.509 153 G N 0.580 109.503 108.800 0.204 0.000 2.453 153 G HA2 0.358 4.316 3.960 -0.002 0.000 0.215 153 G HA3 0.358 4.316 3.960 -0.002 0.000 0.215 153 G C 0.975 175.995 174.900 0.199 0.000 1.147 153 G CA 0.779 46.004 45.100 0.208 0.000 0.802 153 G HN 0.964 nan 8.290 nan 0.000 0.535 154 G N -0.300 108.603 108.800 0.171 0.000 2.503 154 G HA2 0.352 4.311 3.960 -0.002 0.000 0.257 154 G HA3 0.352 4.311 3.960 -0.002 0.000 0.257 154 G C 0.836 175.819 174.900 0.139 0.000 1.214 154 G CA -0.532 44.659 45.100 0.152 0.000 0.839 154 G HN 0.167 nan 8.290 nan 0.000 0.559 155 I N 0.561 121.212 120.570 0.135 0.000 2.361 155 I HA -0.147 4.022 4.170 -0.002 0.000 0.251 155 I C 2.435 178.579 176.117 0.044 0.000 1.133 155 I CA 1.887 63.248 61.300 0.101 0.000 1.413 155 I CB 0.243 38.303 38.000 0.100 0.000 1.073 155 I HN 0.551 nan 8.210 nan 0.000 0.424 156 T N -2.267 112.309 114.554 0.036 0.000 3.145 156 T HA 0.407 4.756 4.350 -0.002 0.000 0.255 156 T C 1.550 176.213 174.700 -0.061 0.000 1.039 156 T CA 0.218 62.306 62.100 -0.019 0.000 0.928 156 T CB 0.305 69.183 68.868 0.015 0.000 1.029 156 T HN 0.271 nan 8.240 nan 0.000 0.554 157 A N 1.720 124.523 122.820 -0.028 0.000 1.978 157 A HA 0.206 4.524 4.320 -0.002 0.000 0.220 157 A C 2.507 179.847 177.584 -0.407 0.000 1.170 157 A CA 1.499 53.511 52.037 -0.041 0.000 0.636 157 A CB -1.433 17.645 19.000 0.130 0.000 0.810 157 A HN 0.613 nan 8.150 nan 0.000 0.448 158 G N -0.019 108.409 108.800 -0.620 0.000 2.448 158 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.219 158 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.219 158 G C 1.464 175.922 174.900 -0.737 0.000 1.127 158 G CA 1.026 45.386 45.100 -1.233 0.000 0.766 158 G HN 0.513 nan 8.290 nan 0.000 0.552 159 I N 0.954 121.271 120.570 -0.422 0.000 2.226 159 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 159 I C 2.259 178.193 176.117 -0.305 0.000 1.100 159 I CA 1.220 62.288 61.300 -0.387 0.000 1.374 159 I CB -0.175 37.521 38.000 -0.507 0.000 1.057 159 I HN 0.056 nan 8.210 nan 0.000 0.413 160 D N 1.114 121.400 120.400 -0.190 0.000 2.097 160 D HA -0.177 4.461 4.640 -0.002 0.000 0.197 160 D C 2.072 178.403 176.300 0.051 0.000 0.984 160 D CA 1.583 55.587 54.000 0.007 0.000 0.826 160 D CB -0.393 40.464 40.800 0.095 0.000 0.973 160 D HN 0.512 nan 8.370 nan 0.000 0.460 161 F N 0.401 120.368 119.950 0.030 0.000 2.407 161 F HA 0.259 4.785 4.527 -0.001 0.000 0.299 161 F C 2.168 177.956 175.800 -0.021 0.000 1.097 161 F CA 0.427 58.431 58.000 0.008 0.000 1.422 161 F CB -0.353 38.655 39.000 0.013 0.000 1.067 161 F HN -0.137 nan 8.300 nan 0.000 0.539 162 A N 2.122 124.969 122.820 0.045 0.000 1.940 162 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 162 A C 2.277 179.892 177.584 0.052 0.000 1.176 162 A CA 1.742 53.817 52.037 0.063 0.000 0.631 162 A CB -1.117 17.869 19.000 -0.025 0.000 0.814 162 A HN 0.566 nan 8.150 nan 0.000 0.446 163 L N -0.936 120.310 121.223 0.038 0.000 2.093 163 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 163 L C 2.776 179.683 176.870 0.062 0.000 1.085 163 L CA 1.694 56.569 54.840 0.058 0.000 0.755 163 L CB -0.987 41.118 42.059 0.077 0.000 0.904 163 L HN 0.335 nan 8.230 nan 0.000 0.435 164 T N 0.480 115.075 114.554 0.068 0.000 2.684 164 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 164 T C 1.992 176.666 174.700 -0.043 0.000 1.036 164 T CA 1.274 63.395 62.100 0.035 0.000 1.148 164 T CB -0.271 68.631 68.868 0.056 0.000 0.863 164 T HN 0.183 nan 8.240 nan 0.000 0.436 165 L N 0.792 121.961 121.223 -0.090 0.000 2.012 165 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 165 L C 3.091 179.891 176.870 -0.116 0.000 1.073 165 L CA 1.384 56.065 54.840 -0.265 0.000 0.748 165 L CB -0.769 41.146 42.059 -0.240 0.000 0.891 165 L HN 0.246 nan 8.230 nan 0.000 0.431 166 A N 0.027 122.865 122.820 0.031 0.000 1.908 166 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 166 A C 2.522 180.209 177.584 0.170 0.000 1.181 166 A CA 1.887 54.033 52.037 0.183 0.000 0.627 166 A CB -0.727 18.380 19.000 0.177 0.000 0.818 166 A HN 0.429 nan 8.150 nan 0.000 0.445 167 A N -0.444 122.427 122.820 0.085 0.000 1.930 167 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 167 A C 1.951 179.562 177.584 0.044 0.000 1.175 167 A CA 1.597 53.680 52.037 0.077 0.000 0.627 167 A CB -0.408 18.626 19.000 0.056 0.000 0.815 167 A HN 0.645 nan 8.150 nan 0.000 0.443 168 E N -0.439 119.759 120.200 -0.004 0.000 2.122 168 E HA 0.010 4.359 4.350 -0.002 0.000 0.190 168 E C 1.900 178.467 176.600 -0.055 0.000 0.977 168 E CA 0.576 56.978 56.400 0.003 0.000 0.820 168 E CB -0.163 29.569 29.700 0.054 0.000 0.770 168 E HN 0.594 nan 8.360 nan 0.000 0.462 169 L N -0.193 120.921 121.223 -0.182 0.000 2.093 169 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 169 L C 1.445 177.860 176.870 -0.758 0.000 1.085 169 L CA 1.037 55.581 54.840 -0.493 0.000 0.755 169 L CB -0.087 41.533 42.059 -0.733 0.000 0.904 169 L HN 0.064 nan 8.230 nan 0.000 0.435 170 F N -1.163 118.798 119.950 0.019 0.000 2.138 170 F HA 0.244 4.770 4.527 -0.001 0.000 0.212 170 F C 0.155 175.960 175.800 0.009 0.000 1.162 170 F CA -0.583 57.422 58.000 0.007 0.000 1.251 170 F CB -0.302 38.702 39.000 0.007 0.000 1.676 170 F HN -0.003 nan 8.300 nan 0.000 0.409 171 D N -1.541 118.990 120.400 0.219 0.000 2.692 171 D HA 0.432 5.070 4.640 -0.002 0.000 0.290 171 D C 0.291 176.652 176.300 0.101 0.000 1.281 171 D CA -0.163 53.906 54.000 0.115 0.000 0.804 171 D CB 0.790 41.643 40.800 0.088 0.000 1.331 171 D HN 0.325 nan 8.370 nan 0.000 0.432 172 A N 0.198 123.060 122.820 0.070 0.000 1.898 172 A HA 0.224 4.543 4.320 -0.002 0.000 0.216 172 A C 2.138 179.756 177.584 0.057 0.000 1.181 172 A CA 2.569 54.642 52.037 0.061 0.000 0.620 172 A CB -1.284 17.744 19.000 0.047 0.000 0.819 172 A HN 0.846 nan 8.150 nan 0.000 0.442 173 A N -1.017 121.834 122.820 0.051 0.000 1.972 173 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 173 A C 2.284 179.893 177.584 0.041 0.000 1.169 173 A CA 2.295 54.357 52.037 0.041 0.000 0.635 173 A CB -1.157 17.864 19.000 0.034 0.000 0.810 173 A HN 0.429 nan 8.150 nan 0.000 0.446 174 T N 0.170 114.756 114.554 0.053 0.000 2.701 174 T HA 0.001 4.350 4.350 -0.002 0.000 0.263 174 T C 2.298 177.025 174.700 0.045 0.000 1.040 174 T CA 1.604 63.729 62.100 0.040 0.000 1.147 174 T CB -0.532 68.373 68.868 0.061 0.000 0.865 174 T HN 0.616 nan 8.240 nan 0.000 0.426 175 A N 1.468 124.334 122.820 0.077 0.000 1.927 175 A HA -0.275 4.044 4.320 -0.002 0.000 0.220 175 A C 2.252 179.872 177.584 0.060 0.000 1.185 175 A CA 2.049 54.131 52.037 0.074 0.000 0.639 175 A CB -0.820 18.230 19.000 0.083 0.000 0.820 175 A HN 0.597 nan 8.150 nan 0.000 0.451 176 Q N -1.384 118.448 119.800 0.053 0.000 2.124 176 Q HA -0.174 4.164 4.340 -0.002 0.000 0.202 176 Q C 2.400 178.424 176.000 0.039 0.000 0.977 176 Q CA 1.542 57.373 55.803 0.047 0.000 0.850 176 Q CB -0.181 28.580 28.738 0.038 0.000 0.901 176 Q HN 0.700 nan 8.270 nan 0.000 0.429 177 R N 0.198 120.715 120.500 0.029 0.000 2.096 177 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 177 R C 2.095 178.405 176.300 0.017 0.000 1.127 177 R CA 1.062 57.172 56.100 0.017 0.000 0.968 177 R CB -0.029 30.274 30.300 0.005 0.000 0.861 177 R HN 0.103 nan 8.270 nan 0.000 0.440 178 V N 0.962 120.887 119.914 0.019 0.000 2.343 178 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 178 V C 2.465 178.585 176.094 0.043 0.000 1.051 178 V CA 2.021 64.332 62.300 0.018 0.000 1.036 178 V CB -0.585 31.246 31.823 0.013 0.000 0.654 178 V HN 0.472 nan 8.190 nan 0.000 0.451 179 Q N -0.658 119.183 119.800 0.068 0.000 2.096 179 Q HA -0.264 4.074 4.340 -0.002 0.000 0.204 179 Q C 2.241 178.294 176.000 0.088 0.000 0.982 179 Q CA 2.095 57.966 55.803 0.114 0.000 0.850 179 Q CB -0.157 28.660 28.738 0.131 0.000 0.901 179 Q HN 0.545 nan 8.270 nan 0.000 0.422 180 L N 0.552 121.807 121.223 0.053 0.000 2.072 180 L HA -0.137 4.201 4.340 -0.002 0.000 0.205 180 L C 2.289 179.177 176.870 0.031 0.000 1.079 180 L CA 1.804 56.665 54.840 0.036 0.000 0.752 180 L CB -0.522 41.550 42.059 0.023 0.000 0.906 180 L HN 0.206 nan 8.230 nan 0.000 0.436 181 Q N -0.559 119.256 119.800 0.026 0.000 2.096 181 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 181 Q C 1.982 177.995 176.000 0.022 0.000 0.982 181 Q CA 1.963 57.776 55.803 0.017 0.000 0.850 181 Q CB -0.231 28.511 28.738 0.007 0.000 0.901 181 Q HN 0.591 nan 8.270 nan 0.000 0.422 182 L N -0.382 120.863 121.223 0.037 0.000 2.509 182 L HA 0.114 4.452 4.340 -0.002 0.000 0.222 182 L C 0.412 177.323 176.870 0.067 0.000 1.123 182 L CA 0.208 55.074 54.840 0.045 0.000 0.856 182 L CB -0.113 41.972 42.059 0.043 0.000 0.985 182 L HN 0.329 nan 8.230 nan 0.000 0.456 183 E N 0.733 120.973 120.200 0.068 0.000 2.230 183 E HA -0.312 4.036 4.350 -0.002 0.000 0.206 183 E C -0.449 176.212 176.600 0.101 0.000 1.309 183 E CA -0.015 56.421 56.400 0.060 0.000 0.697 183 E CB -0.991 28.728 29.700 0.032 0.000 1.146 183 E HN 0.394 nan 8.360 nan 0.000 0.363 184 Y N 0.412 120.710 120.300 -0.004 0.000 2.585 184 Y HA 0.450 4.998 4.550 -0.003 0.000 0.354 184 Y C -0.098 175.800 175.900 -0.002 0.000 1.024 184 Y CA -0.203 57.895 58.100 -0.004 0.000 1.321 184 Y CB 0.600 39.057 38.460 -0.004 0.000 1.151 184 Y HN 0.261 nan 8.280 nan 0.000 0.525 185 A N 8.416 131.033 122.820 -0.337 0.000 3.266 185 A HA 0.404 4.723 4.320 -0.002 0.000 0.310 185 A C -2.630 174.791 177.584 -0.272 0.000 1.066 185 A CA -1.077 50.774 52.037 -0.309 0.000 0.839 185 A CB -0.453 18.466 19.000 -0.134 0.000 1.192 185 A HN 0.603 nan 8.150 nan 0.000 0.496 186 P HA 0.574 nan 4.420 nan 0.000 0.275 186 P C -0.346 176.886 177.300 -0.115 0.000 1.228 186 P CA -0.026 62.963 63.100 -0.185 0.000 0.786 186 P CB 1.540 33.138 31.700 -0.170 0.000 0.927 187 A N 2.742 125.525 122.820 -0.061 0.000 2.969 187 A HA 0.471 4.790 4.320 -0.002 0.000 0.303 187 A C -2.589 174.972 177.584 -0.039 0.000 1.198 187 A CA -0.879 51.126 52.037 -0.053 0.000 0.819 187 A CB -0.431 18.532 19.000 -0.061 0.000 1.385 187 A HN 0.365 nan 8.150 nan 0.000 0.479 188 P HA 0.330 nan 4.420 nan 0.000 0.271 188 P C -1.623 175.637 177.300 -0.066 0.000 1.218 188 P CA -0.826 62.270 63.100 -0.007 0.000 0.780 188 P CB 0.735 32.457 31.700 0.037 0.000 0.901 189 P HA 0.098 nan 4.420 nan 0.000 0.245 189 P C -0.458 176.467 177.300 -0.626 0.000 1.206 189 P CA 0.677 63.555 63.100 -0.370 0.000 0.781 189 P CB 0.310 31.735 31.700 -0.457 0.000 0.994 190 F N -0.601 119.347 119.950 -0.002 0.000 2.620 190 F HA 0.416 4.941 4.527 -0.002 0.000 0.320 190 F C 0.872 176.667 175.800 -0.009 0.000 1.069 190 F CA -1.113 56.884 58.000 -0.005 0.000 0.953 190 F CB 0.884 39.883 39.000 -0.002 0.000 1.322 190 F HN -0.394 nan 8.300 nan 0.000 0.479 191 N N 0.616 119.432 118.700 0.192 0.000 2.535 191 N HA 0.413 5.151 4.740 -0.002 0.000 0.294 191 N C -0.306 175.236 175.510 0.052 0.000 1.408 191 N CA 0.095 53.197 53.050 0.086 0.000 0.927 191 N CB 0.481 38.996 38.487 0.046 0.000 1.276 191 N HN 0.626 nan 8.380 nan 0.000 0.505 192 A N -0.918 121.940 122.820 0.063 0.000 2.574 192 A HA 0.426 4.745 4.320 -0.002 0.000 0.283 192 A C 1.469 179.035 177.584 -0.030 0.000 1.270 192 A CA -0.154 51.878 52.037 -0.007 0.000 0.945 192 A CB -0.213 18.770 19.000 -0.028 0.000 1.127 192 A HN 0.295 nan 8.150 nan 0.000 0.522 193 G N -0.688 108.107 108.800 -0.009 0.000 3.088 193 G HA2 0.327 4.285 3.960 -0.002 0.000 0.212 193 G HA3 0.327 4.285 3.960 -0.002 0.000 0.212 193 G C 0.400 175.250 174.900 -0.084 0.000 1.173 193 G CA 0.805 45.901 45.100 -0.007 0.000 0.779 193 G HN 0.536 nan 8.290 nan 0.000 0.540 194 S N -0.387 115.209 115.700 -0.173 0.000 2.549 194 S HA 0.580 5.049 4.470 -0.002 0.000 0.280 194 S C -1.961 172.378 174.600 -0.436 0.000 1.109 194 S CA -1.313 56.716 58.200 -0.285 0.000 0.905 194 S CB 2.461 65.566 63.200 -0.158 0.000 1.081 194 S HN -0.094 nan 8.310 nan 0.000 0.477 195 P HA 0.029 nan 4.420 nan 0.000 0.226 195 P C 0.184 177.290 177.300 -0.323 0.000 1.153 195 P CA 0.864 63.581 63.100 -0.639 0.000 0.777 195 P CB 0.068 31.264 31.700 -0.840 0.000 0.794 196 D N -0.737 119.520 120.400 -0.238 0.000 2.347 196 D HA -0.029 4.610 4.640 -0.002 0.000 0.213 196 D C 1.719 177.950 176.300 -0.116 0.000 0.985 196 D CA 1.346 55.258 54.000 -0.148 0.000 0.879 196 D CB -0.085 40.647 40.800 -0.114 0.000 0.919 196 D HN 0.331 nan 8.370 nan 0.000 0.526 197 T N -3.249 111.229 114.554 -0.127 0.000 2.954 197 T HA 0.442 4.790 4.350 -0.002 0.000 0.252 197 T C 0.949 175.602 174.700 -0.078 0.000 0.983 197 T CA -0.127 61.923 62.100 -0.083 0.000 0.941 197 T CB 0.378 69.212 68.868 -0.058 0.000 1.141 197 T HN 0.018 nan 8.240 nan 0.000 0.500 198 A N 2.989 125.739 122.820 -0.117 0.000 2.406 198 A HA 0.608 4.927 4.320 -0.002 0.000 0.243 198 A C -2.321 175.214 177.584 -0.083 0.000 1.082 198 A CA -1.171 50.807 52.037 -0.099 0.000 0.786 198 A CB -0.515 18.400 19.000 -0.141 0.000 1.029 198 A HN 0.295 nan 8.150 nan 0.000 0.495 199 P HA 0.162 nan 4.420 nan 0.000 0.267 199 P C 0.820 178.087 177.300 -0.055 0.000 1.200 199 P CA 0.697 63.768 63.100 -0.049 0.000 0.772 199 P CB 0.643 32.318 31.700 -0.041 0.000 0.855 200 A N 2.705 125.498 122.820 -0.044 0.000 1.917 200 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 200 A C 2.166 179.732 177.584 -0.030 0.000 1.182 200 A CA 2.412 54.425 52.037 -0.040 0.000 0.633 200 A CB -1.707 17.276 19.000 -0.029 0.000 0.819 200 A HN 0.631 nan 8.150 nan 0.000 0.448 201 S N -0.485 115.200 115.700 -0.025 0.000 2.382 201 S HA -0.110 4.359 4.470 -0.002 0.000 0.228 201 S C 1.719 176.310 174.600 -0.015 0.000 1.027 201 S CA 1.390 59.580 58.200 -0.016 0.000 0.991 201 S CB -0.881 62.310 63.200 -0.016 0.000 0.823 201 S HN 0.266 nan 8.310 nan 0.000 0.469 202 V N 1.797 121.694 119.914 -0.029 0.000 2.358 202 V HA -0.106 4.012 4.120 -0.002 0.000 0.246 202 V C 2.667 178.756 176.094 -0.008 0.000 1.047 202 V CA 1.487 63.771 62.300 -0.026 0.000 1.035 202 V CB -0.792 30.998 31.823 -0.055 0.000 0.658 202 V HN 0.450 nan 8.190 nan 0.000 0.452 203 V N -0.050 119.839 119.914 -0.042 0.000 2.295 203 V HA -0.355 3.763 4.120 -0.002 0.000 0.246 203 V C 2.446 178.568 176.094 0.046 0.000 1.049 203 V CA 2.433 64.707 62.300 -0.045 0.000 1.024 203 V CB -0.775 30.976 31.823 -0.120 0.000 0.648 203 V HN 0.626 nan 8.190 nan 0.000 0.447 204 Q N -0.166 119.650 119.800 0.027 0.000 2.061 204 Q HA -0.306 4.033 4.340 -0.002 0.000 0.204 204 Q C 2.359 178.394 176.000 0.059 0.000 0.984 204 Q CA 2.326 58.154 55.803 0.042 0.000 0.846 204 Q CB -0.130 28.620 28.738 0.020 0.000 0.902 204 Q HN 0.728 nan 8.270 nan 0.000 0.421 205 Q N -0.288 119.541 119.800 0.050 0.000 2.050 205 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 205 Q C 2.118 178.171 176.000 0.088 0.000 0.980 205 Q CA 1.448 57.283 55.803 0.053 0.000 0.840 205 Q CB -0.221 28.538 28.738 0.036 0.000 0.898 205 Q HN 0.491 nan 8.270 nan 0.000 0.424 206 A N 1.287 124.190 122.820 0.140 0.000 1.902 206 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 206 A C 2.042 179.758 177.584 0.220 0.000 1.181 206 A CA 1.235 53.407 52.037 0.226 0.000 0.623 206 A CB -0.404 18.836 19.000 0.400 0.000 0.818 206 A HN 0.185 nan 8.150 nan 0.000 0.443 207 R N -0.677 119.976 120.500 0.255 0.000 2.073 207 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 207 R C 2.496 178.838 176.300 0.070 0.000 1.134 207 R CA 1.835 58.042 56.100 0.179 0.000 0.952 207 R CB -0.381 30.035 30.300 0.194 0.000 0.850 207 R HN 0.703 nan 8.270 nan 0.000 0.433 208 Q N -0.065 119.774 119.800 0.065 0.000 2.084 208 Q HA -0.126 4.212 4.340 -0.002 0.000 0.202 208 Q C 2.110 178.123 176.000 0.022 0.000 0.978 208 Q CA 1.352 57.176 55.803 0.035 0.000 0.844 208 Q CB -0.042 28.715 28.738 0.032 0.000 0.898 208 Q HN 0.280 nan 8.270 nan 0.000 0.426 209 R N -0.102 120.417 120.500 0.032 0.000 2.189 209 R HA 0.000 4.339 4.340 -0.002 0.000 0.218 209 R C 1.869 178.172 176.300 0.004 0.000 1.074 209 R CA 0.927 57.041 56.100 0.022 0.000 0.991 209 R CB -0.048 30.273 30.300 0.035 0.000 0.883 209 R HN 0.139 nan 8.270 nan 0.000 0.457 210 A N 0.638 123.446 122.820 -0.020 0.000 2.218 210 A HA 0.197 4.516 4.320 -0.002 0.000 0.209 210 A C 2.129 179.665 177.584 -0.080 0.000 1.168 210 A CA 0.765 52.753 52.037 -0.082 0.000 0.804 210 A CB -0.098 18.773 19.000 -0.214 0.000 0.834 210 A HN 0.313 nan 8.150 nan 0.000 0.482 211 A N 0.665 123.461 122.820 -0.039 0.000 1.883 211 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 211 A C 1.747 179.340 177.584 0.016 0.000 1.186 211 A CA 1.917 53.942 52.037 -0.020 0.000 0.624 211 A CB -0.482 18.515 19.000 -0.005 0.000 0.822 211 A HN 0.414 nan 8.150 nan 0.000 0.444 212 D N -0.736 119.672 120.400 0.014 0.000 2.144 212 D HA -0.097 4.542 4.640 -0.002 0.000 0.199 212 D C 2.269 178.619 176.300 0.084 0.000 0.984 212 D CA 1.505 55.527 54.000 0.037 0.000 0.834 212 D CB -0.348 40.458 40.800 0.010 0.000 0.955 212 D HN 0.406 nan 8.370 nan 0.000 0.465 213 S N -0.018 115.723 115.700 0.068 0.000 2.368 213 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 213 S C 1.875 176.577 174.600 0.171 0.000 1.030 213 S CA 0.581 58.852 58.200 0.118 0.000 0.999 213 S CB -0.258 63.028 63.200 0.143 0.000 0.844 213 S HN 0.157 nan 8.310 nan 0.000 0.459 214 L N 1.415 122.679 121.223 0.069 0.000 2.046 214 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 214 L C 2.137 179.058 176.870 0.086 0.000 1.077 214 L CA 2.681 57.538 54.840 0.028 0.000 0.747 214 L CB -1.254 40.704 42.059 -0.168 0.000 0.896 214 L HN 0.568 nan 8.230 nan 0.000 0.432 215 H N -0.598 118.478 119.070 0.010 0.000 2.319 215 H HA -0.222 4.333 4.556 -0.002 0.000 0.299 215 H C 2.241 177.585 175.328 0.027 0.000 1.092 215 H CA 2.314 58.371 56.048 0.015 0.000 1.302 215 H CB 0.085 29.852 29.762 0.007 0.000 1.373 215 H HN 0.254 nan 8.280 nan 0.000 0.497 216 K N 0.411 120.896 120.400 0.142 0.000 2.057 216 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 216 K C 2.358 178.971 176.600 0.021 0.000 1.050 216 K CA 1.325 57.657 56.287 0.076 0.000 0.935 216 K CB -0.178 32.381 32.500 0.097 0.000 0.715 216 K HN 0.108 nan 8.250 nan 0.000 0.439 217 R N 0.605 121.141 120.500 0.059 0.000 2.120 217 R HA 0.019 4.357 4.340 -0.002 0.000 0.234 217 R C 2.256 178.566 176.300 0.017 0.000 1.123 217 R CA 1.578 57.707 56.100 0.048 0.000 0.975 217 R CB -0.318 30.057 30.300 0.125 0.000 0.866 217 R HN 0.312 nan 8.270 nan 0.000 0.446 218 R N 0.424 120.919 120.500 -0.007 0.000 2.073 218 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 218 R C 1.712 177.967 176.300 -0.074 0.000 1.134 218 R CA 1.951 58.023 56.100 -0.046 0.000 0.952 218 R CB -0.143 30.103 30.300 -0.090 0.000 0.850 218 R HN 0.336 nan 8.270 nan 0.000 0.433 219 E N 0.311 120.444 120.200 -0.111 0.000 2.058 219 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 219 E C 2.081 178.654 176.600 -0.045 0.000 0.997 219 E CA 1.707 58.054 56.400 -0.087 0.000 0.801 219 E CB -0.172 29.474 29.700 -0.090 0.000 0.746 219 E HN 0.423 nan 8.360 nan 0.000 0.450 220 I N 0.941 121.491 120.570 -0.033 0.000 2.163 220 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 220 I C 2.487 178.587 176.117 -0.028 0.000 1.085 220 I CA 1.234 62.519 61.300 -0.026 0.000 1.347 220 I CB -0.443 37.542 38.000 -0.025 0.000 1.044 220 I HN 0.101 nan 8.210 nan 0.000 0.408 221 T N 1.334 115.871 114.554 -0.028 0.000 2.720 221 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 221 T C 1.922 176.607 174.700 -0.024 0.000 1.037 221 T CA 1.327 63.412 62.100 -0.025 0.000 1.144 221 T CB -0.314 68.544 68.868 -0.016 0.000 0.864 221 T HN 0.251 nan 8.240 nan 0.000 0.444 222 L N 0.201 121.408 121.223 -0.027 0.000 2.093 222 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 222 L C 2.885 179.742 176.870 -0.021 0.000 1.085 222 L CA 1.206 56.031 54.840 -0.024 0.000 0.755 222 L CB -0.472 41.570 42.059 -0.028 0.000 0.904 222 L HN 0.165 nan 8.230 nan 0.000 0.435 223 R N 0.097 120.584 120.500 -0.021 0.000 2.075 223 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 223 R C 2.474 178.763 176.300 -0.018 0.000 1.126 223 R CA 1.330 57.420 56.100 -0.017 0.000 0.963 223 R CB -0.497 29.794 30.300 -0.015 0.000 0.858 223 R HN 0.331 nan 8.270 nan 0.000 0.435 224 A N 1.385 124.192 122.820 -0.021 0.000 1.902 224 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 224 A C 2.382 179.952 177.584 -0.022 0.000 1.181 224 A CA 1.751 53.774 52.037 -0.023 0.000 0.623 224 A CB -0.607 18.375 19.000 -0.029 0.000 0.818 224 A HN 0.405 nan 8.150 nan 0.000 0.443 225 A N -0.201 122.606 122.820 -0.021 0.000 1.933 225 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 225 A C 2.485 180.058 177.584 -0.017 0.000 1.175 225 A CA 1.977 54.003 52.037 -0.019 0.000 0.628 225 A CB -0.963 18.026 19.000 -0.017 0.000 0.814 225 A HN 1.071 nan 8.150 nan 0.000 0.444 226 A N -0.107 122.704 122.820 -0.015 0.000 1.933 226 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 226 A C 2.209 179.784 177.584 -0.014 0.000 1.175 226 A CA 1.480 53.509 52.037 -0.013 0.000 0.628 226 A CB -0.444 18.549 19.000 -0.012 0.000 0.814 226 A HN 0.559 nan 8.150 nan 0.000 0.444 227 R N -0.702 119.788 120.500 -0.015 0.000 2.148 227 R HA 0.106 4.445 4.340 -0.002 0.000 0.227 227 R C 0.433 176.722 176.300 -0.018 0.000 1.103 227 R CA 0.164 56.255 56.100 -0.016 0.000 0.983 227 R CB -0.462 29.828 30.300 -0.016 0.000 0.874 227 R HN 0.444 nan 8.270 nan 0.000 0.451 228 L N 0.000 121.211 121.223 -0.019 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 228 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 228 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502