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 3loj_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPXXSHMS TTLAIVRLDP GLPLPSRAHD GDAGVDLYSA EDVELAPGRR DATA SEQUENCE ALVRTGVAVA VPFGMVGLVH PRSGLATRVG LSIVNSPGTI DAGYRGEIKV DATA SEQUENCE ALINLDPAAP IVVHRGDRIA QLLVQRVELV ELVEVSSFDE AGLASTSRGD DATA SEQUENCE GGAGSSGGHA SL 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 -7 G C 0.000 174.912 174.900 0.020 0.000 0.946 -7 G CA 0.000 45.108 45.100 0.014 0.000 0.502 -6 L N 3.019 124.257 121.223 0.025 0.000 2.360 -6 L HA 0.618 4.964 4.340 0.010 0.000 0.276 -6 L C 0.361 177.264 176.870 0.055 0.000 1.121 -6 L CA -0.512 54.352 54.840 0.038 0.000 0.845 -6 L CB 1.386 43.468 42.059 0.038 0.000 1.143 -6 L HN -0.070 nan 8.230 nan 0.000 0.452 -5 V N 8.636 128.597 119.914 0.078 0.000 2.421 -5 V HA 0.192 4.318 4.120 0.010 0.000 0.271 -5 V C -1.438 174.762 176.094 0.176 0.000 1.031 -5 V CA -1.090 61.286 62.300 0.127 0.000 1.032 -5 V CB -0.138 31.765 31.823 0.134 0.000 1.009 -5 V HN 0.797 nan 8.190 nan 0.000 0.477 0 H N 1.623 120.697 119.070 0.006 0.000 2.352 0 H HA 0.041 4.603 4.556 0.010 0.000 0.299 0 H C 2.205 177.537 175.328 0.007 0.000 1.097 0 H CA 2.117 58.169 56.048 0.006 0.000 1.311 0 H CB -0.006 29.759 29.762 0.006 0.000 1.377 0 H HN 0.611 nan 8.280 nan 0.000 0.504 1 M N -0.289 119.392 119.600 0.135 0.000 2.637 1 M HA 0.322 4.808 4.480 0.010 0.000 0.286 1 M C 0.921 177.251 176.300 0.049 0.000 1.246 1 M CA 0.087 55.431 55.300 0.073 0.000 0.978 1 M CB -0.909 31.729 32.600 0.062 0.000 1.417 1 M HN 0.001 nan 8.290 nan 0.000 0.487 2 S N 1.380 117.110 115.700 0.050 0.000 2.584 2 S HA 0.588 5.064 4.470 0.010 0.000 0.273 2 S C 0.722 175.339 174.600 0.027 0.000 1.311 2 S CA 0.062 58.283 58.200 0.035 0.000 1.034 2 S CB 1.087 64.308 63.200 0.036 0.000 0.939 2 S HN 0.819 nan 8.310 nan 0.000 0.513 3 T N 0.413 114.980 114.554 0.021 0.000 2.859 3 T HA 0.580 4.936 4.350 0.010 0.000 0.281 3 T C 0.146 174.856 174.700 0.017 0.000 1.005 3 T CA -0.852 61.260 62.100 0.020 0.000 1.025 3 T CB 0.942 69.822 68.868 0.020 0.000 0.977 3 T HN 0.598 nan 8.240 nan 0.000 0.458 4 T N 1.761 116.325 114.554 0.017 0.000 2.904 4 T HA 0.563 4.919 4.350 0.010 0.000 0.290 4 T C -0.338 174.373 174.700 0.018 0.000 1.018 4 T CA -0.895 61.214 62.100 0.016 0.000 1.075 4 T CB 0.886 69.762 68.868 0.013 0.000 0.986 4 T HN 0.660 nan 8.240 nan 0.000 0.523 5 L N 2.388 123.621 121.223 0.017 0.000 2.415 5 L HA 0.675 5.021 4.340 0.010 0.000 0.268 5 L C 0.026 176.906 176.870 0.018 0.000 0.984 5 L CA -0.573 54.278 54.840 0.019 0.000 0.853 5 L CB 0.946 43.016 42.059 0.018 0.000 1.215 5 L HN 1.058 nan 8.230 nan 0.000 0.419 6 A N 5.621 128.451 122.820 0.018 0.000 2.511 6 A HA 0.490 4.817 4.320 0.010 0.000 0.242 6 A C -0.369 177.223 177.584 0.015 0.000 1.069 6 A CA 0.175 52.221 52.037 0.014 0.000 0.763 6 A CB 0.020 19.026 19.000 0.011 0.000 1.001 6 A HN 0.815 nan 8.150 nan 0.000 0.498 7 I N 2.668 123.245 120.570 0.013 0.000 2.619 7 I HA 0.516 4.692 4.170 0.010 0.000 0.292 7 I C -1.272 174.850 176.117 0.008 0.000 1.100 7 I CA -0.740 60.569 61.300 0.015 0.000 1.043 7 I CB 2.176 40.190 38.000 0.023 0.000 1.239 7 I HN 0.354 nan 8.210 nan 0.000 0.420 8 V N 7.379 127.296 119.914 0.005 0.000 2.384 8 V HA 0.467 4.593 4.120 0.010 0.000 0.287 8 V C 0.135 176.232 176.094 0.006 0.000 1.020 8 V CA -0.647 61.652 62.300 -0.001 0.000 0.850 8 V CB 1.473 33.289 31.823 -0.012 0.000 0.987 8 V HN 0.626 nan 8.190 nan 0.000 0.436 9 R N 4.507 125.010 120.500 0.005 0.000 2.419 9 R HA 0.317 4.663 4.340 0.010 0.000 0.305 9 R C 0.935 177.236 176.300 0.001 0.000 1.242 9 R CA -0.257 55.847 56.100 0.007 0.000 1.105 9 R CB 0.345 30.645 30.300 -0.000 0.000 1.116 9 R HN 0.697 nan 8.270 nan 0.000 0.523 10 L N 0.399 121.625 121.223 0.004 0.000 2.127 10 L HA -0.143 4.203 4.340 0.010 0.000 0.211 10 L C 0.945 177.816 176.870 0.002 0.000 1.089 10 L CA 1.245 56.086 54.840 0.001 0.000 0.757 10 L CB -0.107 41.955 42.059 0.005 0.000 0.899 10 L HN 0.456 nan 8.230 nan 0.000 0.434 11 D N 0.087 120.489 120.400 0.004 0.000 2.472 11 D HA 0.160 4.806 4.640 0.010 0.000 0.234 11 D C -1.858 174.432 176.300 -0.017 0.000 1.088 11 D CA -2.073 51.925 54.000 -0.004 0.000 0.882 11 D CB 1.504 42.305 40.800 0.002 0.000 1.037 11 D HN -0.039 nan 8.370 nan 0.000 0.520 12 P HA 0.118 nan 4.420 nan 0.000 0.245 12 P C 1.157 178.430 177.300 -0.045 0.000 1.212 12 P CA 0.037 63.120 63.100 -0.029 0.000 0.774 12 P CB 0.346 32.033 31.700 -0.021 0.000 0.999 13 G N -0.045 108.726 108.800 -0.048 0.000 2.650 13 G HA2 0.031 3.997 3.960 0.010 0.000 0.214 13 G HA3 0.031 3.997 3.960 0.010 0.000 0.214 13 G C 0.599 175.433 174.900 -0.111 0.000 1.136 13 G CA 0.075 45.137 45.100 -0.064 0.000 0.789 13 G HN 0.231 nan 8.290 nan 0.000 0.536 14 L N 0.707 121.849 121.223 -0.134 0.000 2.334 14 L HA 0.382 4.728 4.340 0.010 0.000 0.275 14 L C -2.205 174.483 176.870 -0.303 0.000 1.036 14 L CA -2.268 52.407 54.840 -0.274 0.000 0.807 14 L CB 1.887 43.810 42.059 -0.226 0.000 1.231 14 L HN -0.158 nan 8.230 nan 0.000 0.438 15 P HA 0.088 nan 4.420 nan 0.000 0.270 15 P C -0.530 176.717 177.300 -0.089 0.000 1.223 15 P CA -0.345 62.589 63.100 -0.277 0.000 0.785 15 P CB 0.464 31.987 31.700 -0.295 0.000 0.923 16 L N 3.596 124.831 121.223 0.021 0.000 2.485 16 L HA 0.115 4.461 4.340 0.010 0.000 0.275 16 L C -1.785 175.208 176.870 0.204 0.000 1.207 16 L CA -1.487 53.406 54.840 0.090 0.000 0.855 16 L CB -0.365 41.726 42.059 0.053 0.000 1.114 16 L HN 0.270 nan 8.230 nan 0.000 0.485 17 P HA 0.018 nan 4.420 nan 0.000 0.265 17 P C -0.974 176.377 177.300 0.085 0.000 1.187 17 P CA 0.046 63.240 63.100 0.156 0.000 0.766 17 P CB 0.732 32.475 31.700 0.072 0.000 0.820 18 S N 1.697 117.424 115.700 0.046 0.000 2.588 18 S HA 0.556 5.032 4.470 0.010 0.000 0.275 18 S C -0.625 173.967 174.600 -0.014 0.000 1.130 18 S CA -1.190 57.023 58.200 0.022 0.000 0.855 18 S CB 1.568 64.791 63.200 0.039 0.000 1.116 18 S HN 0.208 nan 8.310 nan 0.000 0.472 19 R N 0.491 120.984 120.500 -0.012 0.000 2.491 19 R HA 0.471 4.817 4.340 0.010 0.000 0.283 19 R C 1.482 177.759 176.300 -0.038 0.000 1.072 19 R CA 0.345 56.436 56.100 -0.015 0.000 1.048 19 R CB 0.529 30.830 30.300 0.003 0.000 0.983 19 R HN 0.873 nan 8.270 nan 0.000 0.450 20 A N 3.657 126.452 122.820 -0.041 0.000 1.930 20 A HA -0.072 4.254 4.320 0.010 0.000 0.217 20 A C 0.407 177.792 177.584 -0.332 0.000 1.175 20 A CA 1.187 53.145 52.037 -0.132 0.000 0.627 20 A CB -0.024 18.954 19.000 -0.037 0.000 0.815 20 A HN 0.636 nan 8.150 nan 0.000 0.443 21 H N -0.832 118.238 119.070 -0.000 0.000 2.895 21 H HA 0.207 4.769 4.556 0.010 0.000 0.373 21 H C -1.383 173.946 175.328 0.001 0.000 1.174 21 H CA -1.211 54.838 56.048 0.002 0.000 1.144 21 H CB 1.029 30.792 29.762 0.001 0.000 1.793 21 H HN 0.184 nan 8.280 nan 0.000 0.551 22 D N 0.445 120.922 120.400 0.128 0.000 2.583 22 D HA 0.098 4.744 4.640 0.010 0.000 0.232 22 D C 1.451 177.791 176.300 0.067 0.000 1.128 22 D CA 2.165 56.209 54.000 0.074 0.000 0.859 22 D CB 0.607 41.444 40.800 0.061 0.000 1.169 22 D HN 0.923 nan 8.370 nan 0.000 0.481 23 G N 2.516 111.342 108.800 0.042 0.000 2.241 23 G HA2 -0.262 3.704 3.960 0.010 0.000 0.244 23 G HA3 -0.262 3.704 3.960 0.010 0.000 0.244 23 G C 0.217 175.136 174.900 0.031 0.000 0.998 23 G CA 0.018 45.137 45.100 0.032 0.000 0.621 23 G HN 0.548 nan 8.290 nan 0.000 0.519 24 D N 0.481 120.910 120.400 0.048 0.000 2.443 24 D HA 0.544 5.190 4.640 0.010 0.000 0.239 24 D C 1.501 177.811 176.300 0.016 0.000 1.136 24 D CA 0.715 54.739 54.000 0.041 0.000 0.879 24 D CB 1.112 41.948 40.800 0.060 0.000 1.195 24 D HN 0.459 nan 8.370 nan 0.000 0.443 25 A N 2.229 125.054 122.820 0.007 0.000 2.014 25 A HA 0.256 4.582 4.320 0.010 0.000 0.218 25 A C 1.096 178.658 177.584 -0.037 0.000 1.163 25 A CA 1.341 53.371 52.037 -0.011 0.000 0.652 25 A CB -0.128 18.868 19.000 -0.007 0.000 0.808 25 A HN 0.507 nan 8.150 nan 0.000 0.449 26 G N -1.416 107.361 108.800 -0.039 0.000 2.605 26 G HA2 0.532 4.498 3.960 0.010 0.000 0.296 26 G HA3 0.532 4.498 3.960 0.010 0.000 0.296 26 G C -0.686 174.187 174.900 -0.044 0.000 1.304 26 G CA 0.097 45.160 45.100 -0.062 0.000 0.941 26 G HN 0.817 nan 8.290 nan 0.000 0.475 27 V N -1.226 118.658 119.914 -0.050 0.000 2.532 27 V HA 0.571 4.697 4.120 0.010 0.000 0.295 27 V C -0.841 175.208 176.094 -0.076 0.000 1.041 27 V CA -1.216 61.057 62.300 -0.045 0.000 0.926 27 V CB 1.697 33.507 31.823 -0.021 0.000 0.992 27 V HN 0.469 nan 8.190 nan 0.000 0.457 28 D N 3.730 124.060 120.400 -0.116 0.000 2.304 28 D HA 0.505 5.152 4.640 0.010 0.000 0.250 28 D C -0.160 175.972 176.300 -0.280 0.000 1.107 28 D CA 0.189 54.071 54.000 -0.197 0.000 0.885 28 D CB 1.558 42.204 40.800 -0.257 0.000 1.192 28 D HN 0.588 nan 8.370 nan 0.000 0.436 29 L N 2.464 123.553 121.223 -0.222 0.000 2.312 29 L HA 0.307 4.653 4.340 0.010 0.000 0.281 29 L C -0.206 176.514 176.870 -0.250 0.000 1.070 29 L CA -0.826 53.920 54.840 -0.156 0.000 0.805 29 L CB 0.482 42.515 42.059 -0.043 0.000 1.174 29 L HN 0.284 nan 8.230 nan 0.000 0.434 30 Y N 0.694 121.004 120.300 0.016 0.000 2.335 30 Y HA 0.191 4.746 4.550 0.009 0.000 0.323 30 Y C 0.793 176.705 175.900 0.021 0.000 1.224 30 Y CA -0.071 58.041 58.100 0.019 0.000 1.241 30 Y CB 1.530 40.001 38.460 0.017 0.000 1.235 30 Y HN 0.472 nan 8.280 nan 0.000 0.492 31 S N 0.965 116.776 115.700 0.184 0.000 2.523 31 S HA 0.421 4.897 4.470 0.010 0.000 0.275 31 S C 0.774 175.447 174.600 0.121 0.000 1.281 31 S CA -0.242 58.030 58.200 0.121 0.000 1.050 31 S CB 0.489 63.740 63.200 0.085 0.000 0.937 31 S HN 0.825 nan 8.310 nan 0.000 0.492 32 A N 4.368 127.239 122.820 0.086 0.000 2.208 32 A HA 0.263 4.589 4.320 0.010 0.000 0.209 32 A C 0.537 178.150 177.584 0.048 0.000 1.161 32 A CA 0.309 52.382 52.037 0.060 0.000 0.782 32 A CB -0.026 19.002 19.000 0.047 0.000 0.816 32 A HN 0.845 nan 8.150 nan 0.000 0.477 33 E N 0.525 120.755 120.200 0.049 0.000 2.288 33 E HA 0.316 4.672 4.350 0.010 0.000 0.268 33 E C -1.646 174.972 176.600 0.030 0.000 0.885 33 E CA -0.978 55.442 56.400 0.034 0.000 0.767 33 E CB 1.324 31.038 29.700 0.024 0.000 1.220 33 E HN 0.177 nan 8.360 nan 0.000 0.427 34 D N 1.725 122.137 120.400 0.019 0.000 2.277 34 D HA 0.307 4.953 4.640 0.010 0.000 0.249 34 D C -0.859 175.419 176.300 -0.037 0.000 1.134 34 D CA -0.030 53.960 54.000 -0.016 0.000 0.863 34 D CB 1.858 42.659 40.800 0.002 0.000 1.143 34 D HN 0.069 nan 8.370 nan 0.000 0.458 35 V N 1.756 121.628 119.914 -0.070 0.000 2.969 35 V HA 0.326 4.452 4.120 0.010 0.000 0.304 35 V C -1.521 174.525 176.094 -0.080 0.000 1.192 35 V CA -0.723 61.544 62.300 -0.055 0.000 0.962 35 V CB 2.440 34.246 31.823 -0.028 0.000 1.045 35 V HN 0.535 nan 8.190 nan 0.000 0.428 36 E N 5.115 125.279 120.200 -0.060 0.000 2.176 36 E HA 0.605 4.961 4.350 0.010 0.000 0.267 36 E C -1.690 174.890 176.600 -0.034 0.000 0.893 36 E CA -0.699 55.667 56.400 -0.056 0.000 0.761 36 E CB 1.761 31.431 29.700 -0.051 0.000 1.133 36 E HN 0.742 nan 8.360 nan 0.000 0.409 37 L N 3.953 125.158 121.223 -0.030 0.000 2.294 37 L HA 0.548 4.894 4.340 0.010 0.000 0.283 37 L C 0.272 177.132 176.870 -0.016 0.000 1.015 37 L CA -0.824 54.004 54.840 -0.020 0.000 0.831 37 L CB 1.469 43.518 42.059 -0.018 0.000 1.217 37 L HN 0.637 nan 8.230 nan 0.000 0.420 38 A N 5.497 128.309 122.820 -0.013 0.000 2.448 38 A HA 0.413 4.739 4.320 0.010 0.000 0.239 38 A C -2.285 175.294 177.584 -0.008 0.000 1.080 38 A CA -0.983 51.048 52.037 -0.010 0.000 0.779 38 A CB -0.432 18.563 19.000 -0.008 0.000 1.026 38 A HN 0.452 nan 8.150 nan 0.000 0.499 39 P HA 0.161 nan 4.420 nan 0.000 0.260 39 P C 1.004 178.300 177.300 -0.006 0.000 1.172 39 P CA 2.229 65.325 63.100 -0.006 0.000 0.760 39 P CB 0.359 32.056 31.700 -0.005 0.000 0.773 40 G N 2.109 110.905 108.800 -0.007 0.000 2.205 40 G HA2 -0.232 3.735 3.960 0.010 0.000 0.261 40 G HA3 -0.232 3.735 3.960 0.010 0.000 0.261 40 G C 0.308 175.203 174.900 -0.007 0.000 0.980 40 G CA -0.334 44.762 45.100 -0.007 0.000 0.632 40 G HN 0.484 nan 8.290 nan 0.000 0.533 41 R N 0.567 121.063 120.500 -0.008 0.000 2.528 41 R HA 0.679 5.025 4.340 0.010 0.000 0.271 41 R C 0.909 177.204 176.300 -0.008 0.000 1.056 41 R CA -0.215 55.881 56.100 -0.008 0.000 1.117 41 R CB 0.777 31.072 30.300 -0.008 0.000 1.085 41 R HN 0.788 nan 8.270 nan 0.000 0.530 42 R N -0.617 119.878 120.500 -0.007 0.000 2.854 42 R HA 0.873 5.219 4.340 0.010 0.000 0.271 42 R C -1.358 174.938 176.300 -0.006 0.000 0.994 42 R CA -1.013 55.083 56.100 -0.007 0.000 0.945 42 R CB 2.015 32.311 30.300 -0.007 0.000 1.194 42 R HN 0.556 nan 8.270 nan 0.000 0.476 43 A N 1.583 124.401 122.820 -0.005 0.000 2.549 43 A HA 0.511 4.837 4.320 0.010 0.000 0.297 43 A C -1.846 175.738 177.584 0.001 0.000 1.061 43 A CA -0.821 51.214 52.037 -0.002 0.000 0.690 43 A CB 2.025 21.023 19.000 -0.004 0.000 1.287 43 A HN 0.594 nan 8.150 nan 0.000 0.402 44 L N 2.571 123.796 121.223 0.004 0.000 2.272 44 L HA 0.591 4.937 4.340 0.010 0.000 0.284 44 L C -0.948 175.931 176.870 0.015 0.000 1.045 44 L CA -0.144 54.701 54.840 0.009 0.000 0.842 44 L CB 0.876 42.941 42.059 0.010 0.000 1.224 44 L HN 0.423 nan 8.230 nan 0.000 0.430 45 V N 5.607 125.531 119.914 0.017 0.000 2.427 45 V HA 0.470 4.596 4.120 0.010 0.000 0.286 45 V C 0.576 176.690 176.094 0.034 0.000 1.034 45 V CA -0.751 61.562 62.300 0.022 0.000 0.893 45 V CB 1.353 33.187 31.823 0.019 0.000 0.982 45 V HN 0.622 nan 8.190 nan 0.000 0.452 46 R N 2.094 122.616 120.500 0.038 0.000 2.491 46 R HA 0.266 4.612 4.340 0.010 0.000 0.283 46 R C 1.201 177.535 176.300 0.057 0.000 1.072 46 R CA 0.396 56.525 56.100 0.048 0.000 1.048 46 R CB 0.767 31.093 30.300 0.043 0.000 0.983 46 R HN 0.928 nan 8.270 nan 0.000 0.450 47 T N -1.291 113.303 114.554 0.067 0.000 3.060 47 T HA 0.149 4.505 4.350 0.010 0.000 0.249 47 T C 1.336 176.090 174.700 0.090 0.000 1.079 47 T CA 0.271 62.422 62.100 0.084 0.000 1.013 47 T CB 0.474 69.391 68.868 0.081 0.000 0.975 47 T HN 0.806 nan 8.240 nan 0.000 0.518 48 G N 1.085 109.925 108.800 0.066 0.000 2.148 48 G HA2 -0.187 3.779 3.960 0.010 0.000 0.254 48 G HA3 -0.187 3.779 3.960 0.010 0.000 0.254 48 G C 0.134 175.063 174.900 0.049 0.000 0.981 48 G CA 0.459 45.590 45.100 0.051 0.000 0.670 48 G HN 1.661 nan 8.290 nan 0.000 0.528 49 V N -3.574 116.375 119.914 0.058 0.000 3.007 49 V HA 1.009 5.135 4.120 0.010 0.000 0.311 49 V C -0.079 176.043 176.094 0.047 0.000 1.120 49 V CA -0.494 61.837 62.300 0.051 0.000 0.980 49 V CB 1.944 33.805 31.823 0.065 0.000 1.033 49 V HN 1.859 nan 8.190 nan 0.000 0.429 50 A N 2.891 125.725 122.820 0.023 0.000 2.386 50 A HA 1.012 5.338 4.320 0.010 0.000 0.311 50 A C -0.412 177.181 177.584 0.014 0.000 1.068 50 A CA -0.187 51.852 52.037 0.004 0.000 0.743 50 A CB 1.876 20.841 19.000 -0.058 0.000 1.258 50 A HN 2.390 nan 8.150 nan 0.000 0.429 51 V N -1.911 118.021 119.914 0.030 0.000 3.102 51 V HA 0.957 5.083 4.120 0.010 0.000 0.312 51 V C -0.070 176.044 176.094 0.034 0.000 1.135 51 V CA -0.460 61.861 62.300 0.035 0.000 1.022 51 V CB 1.701 33.555 31.823 0.051 0.000 1.056 51 V HN 1.844 nan 8.190 nan 0.000 0.436 52 A N 2.109 124.948 122.820 0.032 0.000 2.644 52 A HA 0.716 5.042 4.320 0.010 0.000 0.343 52 A C -0.268 177.346 177.584 0.050 0.000 1.324 52 A CA -0.517 51.544 52.037 0.040 0.000 0.846 52 A CB 0.210 19.227 19.000 0.028 0.000 1.128 52 A HN 1.184 nan 8.150 nan 0.000 0.484 53 V N 4.053 124.003 119.914 0.061 0.000 2.540 53 V HA 0.075 4.201 4.120 0.010 0.000 0.297 53 V C -1.891 174.237 176.094 0.057 0.000 1.024 53 V CA -0.560 61.769 62.300 0.048 0.000 1.105 53 V CB 0.535 32.382 31.823 0.041 0.000 0.938 53 V HN 0.677 nan 8.190 nan 0.000 0.482 54 P HA 0.026 nan 4.420 nan 0.000 0.267 54 P C -0.312 177.048 177.300 0.101 0.000 1.200 54 P CA -0.243 62.907 63.100 0.084 0.000 0.772 54 P CB 0.296 32.035 31.700 0.066 0.000 0.855 55 F N 2.330 122.289 119.950 0.016 0.000 2.608 55 F HA 0.265 4.797 4.527 0.007 0.000 0.380 55 F C 1.543 177.352 175.800 0.013 0.000 1.083 55 F CA 1.947 59.956 58.000 0.016 0.000 1.266 55 F CB -0.151 38.857 39.000 0.014 0.000 1.076 55 F HN 0.654 nan 8.300 nan 0.000 0.574 56 G N 4.873 113.402 108.800 -0.452 0.000 2.157 56 G HA2 -0.246 3.720 3.960 0.010 0.000 0.239 56 G HA3 -0.246 3.720 3.960 0.010 0.000 0.239 56 G C -0.186 174.630 174.900 -0.140 0.000 0.982 56 G CA 0.161 45.108 45.100 -0.254 0.000 0.650 56 G HN 0.639 nan 8.290 nan 0.000 0.527 57 M N -0.862 118.662 119.600 -0.128 0.000 2.719 57 M HA 0.795 5.281 4.480 0.010 0.000 0.291 57 M C -0.737 175.518 176.300 -0.075 0.000 1.264 57 M CA -1.114 54.145 55.300 -0.070 0.000 0.811 57 M CB 2.740 35.324 32.600 -0.026 0.000 1.756 57 M HN 0.278 nan 8.290 nan 0.000 0.464 58 V N 0.100 119.985 119.914 -0.048 0.000 2.888 58 V HA 0.860 4.986 4.120 0.010 0.000 0.309 58 V C -0.866 175.211 176.094 -0.027 0.000 1.114 58 V CA -0.281 61.996 62.300 -0.039 0.000 0.940 58 V CB 2.260 34.059 31.823 -0.041 0.000 1.021 58 V HN 0.915 nan 8.190 nan 0.000 0.426 59 G N 5.206 113.994 108.800 -0.020 0.000 2.348 59 G HA2 0.670 4.636 3.960 0.010 0.000 0.312 59 G HA3 0.670 4.636 3.960 0.010 0.000 0.312 59 G C -1.336 173.544 174.900 -0.033 0.000 1.126 59 G CA -0.558 44.527 45.100 -0.025 0.000 0.865 59 G HN 0.765 nan 8.290 nan 0.000 0.474 60 L N 2.069 123.252 121.223 -0.066 0.000 2.376 60 L HA 0.369 4.715 4.340 0.010 0.000 0.275 60 L C -0.474 176.337 176.870 -0.098 0.000 0.987 60 L CA -1.003 53.807 54.840 -0.051 0.000 0.828 60 L CB 2.489 44.528 42.059 -0.033 0.000 1.249 60 L HN 0.192 nan 8.230 nan 0.000 0.409 61 V N 2.766 122.705 119.914 0.042 0.000 2.348 61 V HA 0.332 4.458 4.120 0.010 0.000 0.270 61 V C -0.183 176.041 176.094 0.216 0.000 1.037 61 V CA -0.324 62.007 62.300 0.052 0.000 0.872 61 V CB 0.596 32.436 31.823 0.029 0.000 1.002 61 V HN 0.641 nan 8.190 nan 0.000 0.464 62 H N 5.221 124.278 119.070 -0.022 0.000 2.529 62 H HA 0.419 4.981 4.556 0.010 0.000 0.348 62 H C -2.455 172.860 175.328 -0.022 0.000 1.152 62 H CA -2.371 53.665 56.048 -0.021 0.000 1.202 62 H CB 2.526 32.277 29.762 -0.019 0.000 1.562 62 H HN 0.416 nan 8.280 nan 0.000 0.515 63 P HA 0.075 nan 4.420 nan 0.000 0.272 63 P C -0.466 176.859 177.300 0.041 0.000 1.230 63 P CA -0.252 62.871 63.100 0.038 0.000 0.788 63 P CB 0.846 32.549 31.700 0.005 0.000 0.949 64 R N 0.604 121.116 120.500 0.020 0.000 2.441 64 R HA 0.180 4.526 4.340 0.010 0.000 0.284 64 R C 1.579 177.885 176.300 0.010 0.000 1.070 64 R CA -0.076 56.033 56.100 0.015 0.000 1.047 64 R CB 0.433 30.733 30.300 0.000 0.000 1.016 64 R HN 0.553 nan 8.270 nan 0.000 0.477 65 S N 1.496 117.203 115.700 0.012 0.000 2.406 65 S HA -0.092 4.385 4.470 0.010 0.000 0.228 65 S C 1.918 176.521 174.600 0.005 0.000 1.020 65 S CA 0.885 59.089 58.200 0.006 0.000 0.965 65 S CB -0.183 63.021 63.200 0.007 0.000 0.798 65 S HN 0.778 nan 8.310 nan 0.000 0.488 66 G N 2.155 110.960 108.800 0.008 0.000 2.433 66 G HA2 -0.038 3.928 3.960 0.010 0.000 0.216 66 G HA3 -0.038 3.928 3.960 0.010 0.000 0.216 66 G C 1.467 176.372 174.900 0.007 0.000 1.186 66 G CA 0.909 46.014 45.100 0.009 0.000 0.779 66 G HN 0.502 nan 8.290 nan 0.000 0.543 67 L N 0.811 122.038 121.223 0.007 0.000 2.079 67 L HA -0.081 4.266 4.340 0.010 0.000 0.210 67 L C 3.405 180.276 176.870 0.002 0.000 1.081 67 L CA 0.964 55.808 54.840 0.006 0.000 0.752 67 L CB -0.371 41.691 42.059 0.005 0.000 0.896 67 L HN 0.313 nan 8.230 nan 0.000 0.433 68 A N -0.684 122.136 122.820 0.000 0.000 1.877 68 A HA -0.210 4.116 4.320 0.010 0.000 0.216 68 A C 2.393 179.975 177.584 -0.004 0.000 1.186 68 A CA 2.461 54.496 52.037 -0.004 0.000 0.620 68 A CB -0.856 18.140 19.000 -0.007 0.000 0.822 68 A HN 0.351 nan 8.150 nan 0.000 0.443 69 T N -0.844 113.709 114.554 -0.002 0.000 2.732 69 T HA -0.055 4.302 4.350 0.010 0.000 0.261 69 T C 2.139 176.840 174.700 0.001 0.000 1.040 69 T CA 1.225 63.324 62.100 -0.001 0.000 1.145 69 T CB -0.177 68.690 68.868 -0.000 0.000 0.866 69 T HN 0.438 nan 8.240 nan 0.000 0.427 70 R N 0.683 121.185 120.500 0.003 0.000 2.092 70 R HA -0.010 4.336 4.340 0.010 0.000 0.231 70 R C 2.117 178.420 176.300 0.005 0.000 1.119 70 R CA 1.505 57.608 56.100 0.006 0.000 0.970 70 R CB -0.162 30.143 30.300 0.009 0.000 0.864 70 R HN 0.444 nan 8.270 nan 0.000 0.440 71 V N -5.165 114.751 119.914 0.004 0.000 3.382 71 V HA 0.467 4.593 4.120 0.010 0.000 0.296 71 V C 0.721 176.815 176.094 -0.001 0.000 1.529 71 V CA 0.290 62.592 62.300 0.003 0.000 1.048 71 V CB 0.666 32.492 31.823 0.005 0.000 0.878 71 V HN 0.356 nan 8.190 nan 0.000 0.442 72 G N 1.194 109.993 108.800 -0.002 0.000 2.147 72 G HA2 -0.237 3.730 3.960 0.010 0.000 0.244 72 G HA3 -0.237 3.730 3.960 0.010 0.000 0.244 72 G C -0.278 174.618 174.900 -0.006 0.000 1.005 72 G CA 0.362 45.459 45.100 -0.005 0.000 0.713 72 G HN 0.800 nan 8.290 nan 0.000 0.515 73 L N 1.288 122.508 121.223 -0.005 0.000 2.410 73 L HA 0.750 5.096 4.340 0.010 0.000 0.273 73 L C 0.514 177.380 176.870 -0.007 0.000 1.152 73 L CA 0.984 55.821 54.840 -0.005 0.000 0.855 73 L CB 1.389 43.447 42.059 -0.003 0.000 1.129 73 L HN 0.329 nan 8.230 nan 0.000 0.463 74 S N 4.251 119.946 115.700 -0.009 0.000 2.851 74 S HA 0.742 5.218 4.470 0.010 0.000 0.313 74 S C -1.009 173.586 174.600 -0.009 0.000 1.163 74 S CA -0.706 57.487 58.200 -0.012 0.000 0.850 74 S CB 0.925 64.115 63.200 -0.016 0.000 1.245 74 S HN 0.470 nan 8.310 nan 0.000 0.558 75 I N 2.016 122.579 120.570 -0.012 0.000 2.499 75 I HA 0.322 4.498 4.170 0.010 0.000 0.288 75 I C 0.780 176.888 176.117 -0.015 0.000 1.048 75 I CA -0.624 60.671 61.300 -0.009 0.000 1.062 75 I CB 2.155 40.155 38.000 -0.001 0.000 1.238 75 I HN 0.456 nan 8.210 nan 0.000 0.426 76 V N 4.169 124.075 119.914 -0.014 0.000 2.343 76 V HA -0.217 3.909 4.120 0.010 0.000 0.247 76 V C 1.678 177.760 176.094 -0.019 0.000 1.051 76 V CA 1.900 64.190 62.300 -0.016 0.000 1.036 76 V CB -0.645 31.169 31.823 -0.014 0.000 0.654 76 V HN 0.947 nan 8.190 nan 0.000 0.451 77 N N -0.349 118.340 118.700 -0.019 0.000 2.295 77 N HA 0.041 4.787 4.740 0.010 0.000 0.221 77 N C 0.443 175.941 175.510 -0.021 0.000 1.129 77 N CA 0.141 53.178 53.050 -0.022 0.000 0.836 77 N CB 0.205 38.677 38.487 -0.024 0.000 1.040 77 N HN 0.309 nan 8.380 nan 0.000 0.494 78 S N 2.389 118.075 115.700 -0.023 0.000 2.549 78 S HA 0.161 4.638 4.470 0.010 0.000 0.286 78 S C -2.123 172.448 174.600 -0.047 0.000 1.314 78 S CA -0.815 57.368 58.200 -0.028 0.000 1.062 78 S CB 0.101 63.273 63.200 -0.047 0.000 0.865 78 S HN 0.293 nan 8.310 nan 0.000 0.498 79 P HA 0.277 nan 4.420 nan 0.000 0.286 79 P C -0.035 177.291 177.300 0.043 0.000 1.269 79 P CA -0.386 62.729 63.100 0.025 0.000 0.787 79 P CB 0.509 32.232 31.700 0.039 0.000 0.920 80 G N 2.196 111.028 108.800 0.053 0.000 2.398 80 G HA2 0.292 4.258 3.960 0.010 0.000 0.246 80 G HA3 0.292 4.258 3.960 0.010 0.000 0.246 80 G C -0.319 174.580 174.900 -0.002 0.000 1.289 80 G CA -0.100 45.005 45.100 0.007 0.000 0.869 80 G HN 0.442 nan 8.290 nan 0.000 0.543 81 T N 3.342 117.875 114.554 -0.036 0.000 2.821 81 T HA 0.352 4.708 4.350 0.010 0.000 0.307 81 T C 0.411 175.062 174.700 -0.082 0.000 1.034 81 T CA -0.088 61.987 62.100 -0.042 0.000 0.953 81 T CB 0.473 69.317 68.868 -0.039 0.000 0.968 81 T HN 0.354 nan 8.240 nan 0.000 0.462 82 I N 3.593 124.124 120.570 -0.066 0.000 2.304 82 I HA 0.244 4.420 4.170 0.010 0.000 0.291 82 I C 0.264 176.364 176.117 -0.028 0.000 1.018 82 I CA -0.776 60.479 61.300 -0.075 0.000 1.260 82 I CB 0.756 38.748 38.000 -0.013 0.000 1.390 82 I HN 0.447 nan 8.210 nan 0.000 0.475 83 D N 4.893 125.277 120.400 -0.028 0.000 2.313 83 D HA 0.156 4.802 4.640 0.010 0.000 0.247 83 D C 1.009 177.349 176.300 0.067 0.000 1.094 83 D CA -0.132 53.873 54.000 0.009 0.000 0.925 83 D CB 1.801 42.610 40.800 0.014 0.000 1.188 83 D HN 0.628 nan 8.370 nan 0.000 0.430 84 A N 1.931 124.768 122.820 0.027 0.000 1.978 84 A HA -0.118 4.208 4.320 0.010 0.000 0.220 84 A C 1.941 179.596 177.584 0.118 0.000 1.170 84 A CA 1.933 54.005 52.037 0.059 0.000 0.636 84 A CB -0.659 18.344 19.000 0.005 0.000 0.810 84 A HN 0.651 nan 8.150 nan 0.000 0.448 85 G N -2.757 106.121 108.800 0.130 0.000 2.813 85 G HA2 0.138 4.104 3.960 0.010 0.000 0.209 85 G HA3 0.138 4.104 3.960 0.010 0.000 0.209 85 G C 0.385 175.376 174.900 0.151 0.000 1.150 85 G CA 0.082 45.264 45.100 0.138 0.000 0.785 85 G HN 0.447 nan 8.290 nan 0.000 0.535 86 Y N 1.635 121.952 120.300 0.028 0.000 2.442 86 Y HA 0.384 4.936 4.550 0.004 0.000 0.330 86 Y C 1.010 176.922 175.900 0.021 0.000 1.129 86 Y CA -0.837 57.275 58.100 0.021 0.000 1.365 86 Y CB 0.813 39.281 38.460 0.014 0.000 1.233 86 Y HN -0.090 nan 8.280 nan 0.000 0.529 87 R N 4.003 124.214 120.500 -0.480 0.000 2.565 87 R HA 0.253 4.599 4.340 0.010 0.000 0.347 87 R C 0.491 176.431 176.300 -0.600 0.000 1.010 87 R CA 0.301 56.159 56.100 -0.404 0.000 1.126 87 R CB 0.502 30.690 30.300 -0.187 0.000 1.331 87 R HN 0.846 nan 8.270 nan 0.000 0.552 88 G N 0.547 108.548 108.800 -1.332 0.000 2.543 88 G HA2 0.117 4.083 3.960 0.010 0.000 0.290 88 G HA3 0.117 4.083 3.960 0.010 0.000 0.290 88 G C -0.623 174.030 174.900 -0.411 0.000 1.310 88 G CA -0.409 44.199 45.100 -0.821 0.000 1.025 88 G HN 0.102 nan 8.290 nan 0.000 0.502 89 E N -0.764 119.409 120.200 -0.046 0.000 2.344 89 E HA 0.129 4.485 4.350 0.010 0.000 0.270 89 E C 0.131 176.888 176.600 0.262 0.000 1.021 89 E CA -0.269 56.185 56.400 0.089 0.000 0.887 89 E CB 0.391 30.133 29.700 0.069 0.000 0.997 89 E HN 0.214 nan 8.360 nan 0.000 0.429 90 I N 4.811 125.510 120.570 0.214 0.000 2.556 90 I HA 0.034 4.210 4.170 0.010 0.000 0.284 90 I C 0.313 176.498 176.117 0.112 0.000 1.114 90 I CA 0.489 61.902 61.300 0.188 0.000 1.418 90 I CB 0.498 38.573 38.000 0.125 0.000 1.394 90 I HN 0.388 nan 8.210 nan 0.000 0.552 91 K N 5.283 125.730 120.400 0.078 0.000 2.316 91 K HA 0.648 4.974 4.320 0.010 0.000 0.251 91 K C -1.307 175.306 176.600 0.022 0.000 0.934 91 K CA -0.762 55.554 56.287 0.049 0.000 0.802 91 K CB 2.750 35.278 32.500 0.048 0.000 1.171 91 K HN 0.254 nan 8.250 nan 0.000 0.426 92 V N 1.908 121.834 119.914 0.021 0.000 2.384 92 V HA 0.345 4.471 4.120 0.010 0.000 0.287 92 V C -0.176 175.922 176.094 0.007 0.000 1.020 92 V CA -0.905 61.402 62.300 0.012 0.000 0.850 92 V CB 1.416 33.248 31.823 0.015 0.000 0.987 92 V HN 0.911 nan 8.190 nan 0.000 0.436 93 A N 6.806 129.626 122.820 -0.000 0.000 3.004 93 A HA 0.528 4.854 4.320 0.010 0.000 0.286 93 A C 0.103 177.685 177.584 -0.003 0.000 1.632 93 A CA -0.228 51.807 52.037 -0.003 0.000 1.339 93 A CB -0.603 18.392 19.000 -0.008 0.000 1.136 93 A HN 0.808 nan 8.150 nan 0.000 0.577 94 L N 1.273 122.495 121.223 -0.002 0.000 2.461 94 L HA 0.410 4.756 4.340 0.010 0.000 0.272 94 L C 0.180 177.046 176.870 -0.006 0.000 1.197 94 L CA 0.219 55.057 54.840 -0.003 0.000 0.836 94 L CB 0.839 42.896 42.059 -0.003 0.000 1.105 94 L HN 0.634 nan 8.230 nan 0.000 0.477 95 I N 2.145 122.710 120.570 -0.008 0.000 2.752 95 I HA 0.265 4.441 4.170 0.010 0.000 0.295 95 I C -0.962 175.149 176.117 -0.009 0.000 1.219 95 I CA -0.620 60.675 61.300 -0.009 0.000 1.030 95 I CB 2.212 40.206 38.000 -0.010 0.000 1.259 95 I HN 0.515 nan 8.210 nan 0.000 0.423 96 N N 7.350 126.045 118.700 -0.009 0.000 2.469 96 N HA 0.312 5.058 4.740 0.010 0.000 0.239 96 N C -0.086 175.419 175.510 -0.009 0.000 1.053 96 N CA -0.165 52.880 53.050 -0.009 0.000 0.937 96 N CB 0.692 39.173 38.487 -0.009 0.000 1.163 96 N HN 0.683 nan 8.380 nan 0.000 0.509 97 L N 1.265 122.482 121.223 -0.009 0.000 2.611 97 L HA 0.205 4.551 4.340 0.010 0.000 0.229 97 L C 0.384 177.250 176.870 -0.008 0.000 1.137 97 L CA -0.135 54.700 54.840 -0.009 0.000 0.901 97 L CB -0.326 41.726 42.059 -0.011 0.000 1.098 97 L HN 0.456 nan 8.230 nan 0.000 0.456 98 D N 0.708 121.104 120.400 -0.006 0.000 2.345 98 D HA 0.093 4.739 4.640 0.010 0.000 0.247 98 D C -1.383 174.914 176.300 -0.005 0.000 1.108 98 D CA -1.495 52.502 54.000 -0.005 0.000 0.894 98 D CB 1.411 42.209 40.800 -0.004 0.000 1.203 98 D HN -0.123 nan 8.370 nan 0.000 0.430 99 P HA 0.102 nan 4.420 nan 0.000 0.236 99 P C -0.087 177.212 177.300 -0.003 0.000 1.177 99 P CA 0.488 63.586 63.100 -0.003 0.000 0.773 99 P CB 0.581 32.280 31.700 -0.003 0.000 0.878 100 A N -1.214 121.605 122.820 -0.002 0.000 2.150 100 A HA 0.589 4.915 4.320 0.010 0.000 0.191 100 A C 0.991 178.575 177.584 -0.001 0.000 1.591 100 A CA 0.416 52.453 52.037 -0.001 0.000 1.142 100 A CB -0.181 18.819 19.000 -0.000 0.000 1.326 100 A HN 0.150 nan 8.150 nan 0.000 0.470 101 A N 1.682 124.501 122.820 -0.001 0.000 2.260 101 A HA 0.687 5.013 4.320 0.010 0.000 0.314 101 A C -2.869 174.713 177.584 -0.003 0.000 1.257 101 A CA -1.599 50.438 52.037 -0.001 0.000 0.871 101 A CB 0.011 19.011 19.000 0.001 0.000 1.166 101 A HN 0.132 nan 8.150 nan 0.000 0.522 102 P HA 0.196 nan 4.420 nan 0.000 0.268 102 P C -0.670 176.624 177.300 -0.010 0.000 1.208 102 P CA 0.307 63.402 63.100 -0.009 0.000 0.777 102 P CB 0.442 32.136 31.700 -0.010 0.000 0.875 103 I N 1.548 122.108 120.570 -0.016 0.000 2.378 103 I HA 0.233 4.409 4.170 0.010 0.000 0.291 103 I C -0.355 175.737 176.117 -0.041 0.000 0.992 103 I CA -0.945 60.343 61.300 -0.019 0.000 1.154 103 I CB 1.635 39.626 38.000 -0.015 0.000 1.315 103 I HN -0.055 nan 8.210 nan 0.000 0.448 104 V N 7.358 127.239 119.914 -0.054 0.000 2.370 104 V HA 0.329 4.455 4.120 0.010 0.000 0.279 104 V C 0.069 176.069 176.094 -0.156 0.000 1.029 104 V CA -0.636 61.586 62.300 -0.131 0.000 0.870 104 V CB 1.688 33.423 31.823 -0.146 0.000 0.984 104 V HN 0.381 nan 8.190 nan 0.000 0.451 105 V N 5.215 125.021 119.914 -0.181 0.000 2.435 105 V HA 0.460 4.586 4.120 0.010 0.000 0.290 105 V C -0.191 175.770 176.094 -0.222 0.000 1.030 105 V CA -0.629 61.598 62.300 -0.121 0.000 0.881 105 V CB 1.398 33.194 31.823 -0.045 0.000 0.983 105 V HN 0.799 nan 8.190 nan 0.000 0.445 106 H N 3.564 122.652 119.070 0.030 0.000 2.499 106 H HA 0.384 4.946 4.556 0.010 0.000 0.340 106 H C 0.284 175.637 175.328 0.043 0.000 1.148 106 H CA -0.742 55.325 56.048 0.031 0.000 1.215 106 H CB 1.446 31.225 29.762 0.028 0.000 1.529 106 H HN 0.571 nan 8.280 nan 0.000 0.510 107 R N 0.646 121.242 120.500 0.160 0.000 2.523 107 R HA -0.020 4.326 4.340 0.010 0.000 0.281 107 R C 0.733 177.105 176.300 0.120 0.000 0.969 107 R CA 1.407 57.575 56.100 0.113 0.000 1.093 107 R CB -0.231 30.115 30.300 0.077 0.000 0.917 107 R HN 1.047 nan 8.270 nan 0.000 0.408 108 G N 2.930 111.809 108.800 0.132 0.000 2.195 108 G HA2 -0.228 3.738 3.960 0.010 0.000 0.246 108 G HA3 -0.228 3.738 3.960 0.010 0.000 0.246 108 G C -0.389 174.688 174.900 0.296 0.000 0.984 108 G CA 0.190 45.380 45.100 0.149 0.000 0.633 108 G HN 0.690 nan 8.290 nan 0.000 0.525 109 D N 0.490 121.026 120.400 0.227 0.000 2.362 109 D HA 0.427 5.073 4.640 0.010 0.000 0.242 109 D C 0.940 177.318 176.300 0.131 0.000 1.132 109 D CA 0.029 54.135 54.000 0.175 0.000 0.907 109 D CB 0.466 41.342 40.800 0.127 0.000 1.195 109 D HN 0.310 nan 8.370 nan 0.000 0.429 110 R N 1.885 122.388 120.500 0.005 0.000 2.196 110 R HA 0.209 4.555 4.340 0.010 0.000 0.340 110 R C 0.324 176.575 176.300 -0.083 0.000 1.043 110 R CA -0.469 55.526 56.100 -0.176 0.000 0.883 110 R CB 0.752 30.897 30.300 -0.260 0.000 1.078 110 R HN 0.293 nan 8.270 nan 0.000 0.462 111 I N 1.738 122.265 120.570 -0.072 0.000 4.070 111 I HA 0.285 4.461 4.170 0.010 0.000 0.328 111 I C 0.323 176.425 176.117 -0.026 0.000 1.298 111 I CA 0.130 61.414 61.300 -0.027 0.000 1.173 111 I CB 0.379 38.379 38.000 -0.000 0.000 1.051 111 I HN 0.664 nan 8.210 nan 0.000 0.409 112 A N 0.329 123.121 122.820 -0.047 0.000 2.540 112 A HA 0.713 5.039 4.320 0.010 0.000 0.291 112 A C -1.482 176.073 177.584 -0.048 0.000 1.083 112 A CA -0.637 51.386 52.037 -0.024 0.000 0.650 112 A CB 1.046 20.042 19.000 -0.007 0.000 1.292 112 A HN 0.095 nan 8.150 nan 0.000 0.435 113 Q N -0.031 119.753 119.800 -0.026 0.000 2.397 113 Q HA 0.769 5.115 4.340 0.010 0.000 0.275 113 Q C -1.843 174.107 176.000 -0.084 0.000 1.090 113 Q CA -0.856 54.913 55.803 -0.057 0.000 0.809 113 Q CB 2.161 30.872 28.738 -0.045 0.000 1.362 113 Q HN 0.957 nan 8.270 nan 0.000 0.431 114 L N 2.575 123.741 121.223 -0.095 0.000 2.305 114 L HA 0.486 4.832 4.340 0.010 0.000 0.284 114 L C -1.821 174.965 176.870 -0.140 0.000 1.013 114 L CA -0.501 54.273 54.840 -0.109 0.000 0.819 114 L CB 1.338 43.365 42.059 -0.053 0.000 1.227 114 L HN 0.685 nan 8.230 nan 0.000 0.417 115 L N 5.306 126.399 121.223 -0.218 0.000 2.344 115 L HA 0.699 5.045 4.340 0.010 0.000 0.272 115 L C -0.552 176.249 176.870 -0.115 0.000 1.035 115 L CA -0.482 54.244 54.840 -0.191 0.000 0.807 115 L CB 2.046 43.924 42.059 -0.301 0.000 1.237 115 L HN 0.323 nan 8.230 nan 0.000 0.442 116 V N 1.707 121.577 119.914 -0.072 0.000 2.531 116 V HA 0.583 4.710 4.120 0.010 0.000 0.301 116 V C -0.492 175.582 176.094 -0.034 0.000 1.034 116 V CA -0.644 61.630 62.300 -0.043 0.000 0.865 116 V CB 1.679 33.489 31.823 -0.023 0.000 0.995 116 V HN 0.760 nan 8.190 nan 0.000 0.424 117 Q N 2.714 122.497 119.800 -0.029 0.000 2.456 117 Q HA 0.575 4.921 4.340 0.010 0.000 0.283 117 Q C -0.750 175.237 176.000 -0.021 0.000 1.084 117 Q CA -1.022 54.770 55.803 -0.020 0.000 0.801 117 Q CB 3.097 31.826 28.738 -0.014 0.000 1.434 117 Q HN 0.587 nan 8.270 nan 0.000 0.419 118 R N 0.362 120.852 120.500 -0.016 0.000 2.694 118 R HA 0.392 4.738 4.340 0.010 0.000 0.268 118 R C -0.694 175.587 176.300 -0.032 0.000 1.061 118 R CA -0.059 56.027 56.100 -0.023 0.000 1.133 118 R CB 0.873 31.166 30.300 -0.012 0.000 1.020 118 R HN 0.313 nan 8.270 nan 0.000 0.475 119 V N 1.887 121.771 119.914 -0.050 0.000 2.962 119 V HA 0.183 4.309 4.120 0.010 0.000 0.313 119 V C -0.988 175.070 176.094 -0.059 0.000 1.099 119 V CA -0.800 61.468 62.300 -0.054 0.000 0.971 119 V CB 2.355 34.137 31.823 -0.069 0.000 1.028 119 V HN 0.658 nan 8.190 nan 0.000 0.430 120 E N 5.054 125.229 120.200 -0.042 0.000 2.194 120 E HA 0.310 4.666 4.350 0.010 0.000 0.284 120 E C -0.810 175.763 176.600 -0.045 0.000 1.035 120 E CA -0.121 56.259 56.400 -0.033 0.000 0.836 120 E CB 1.319 31.009 29.700 -0.017 0.000 1.070 120 E HN 0.499 nan 8.360 nan 0.000 0.401 121 L N 4.093 125.285 121.223 -0.051 0.000 2.312 121 L HA 0.145 4.491 4.340 0.010 0.000 0.287 121 L C 0.298 177.163 176.870 -0.008 0.000 1.091 121 L CA -0.806 54.002 54.840 -0.052 0.000 0.846 121 L CB 0.263 42.261 42.059 -0.101 0.000 1.219 121 L HN 0.220 nan 8.230 nan 0.000 0.439 122 V N 0.450 120.360 119.914 -0.006 0.000 2.686 122 V HA 0.370 4.496 4.120 0.010 0.000 0.295 122 V C 0.046 176.150 176.094 0.017 0.000 1.057 122 V CA -0.776 61.529 62.300 0.007 0.000 1.012 122 V CB 1.626 33.453 31.823 0.007 0.000 1.006 122 V HN 0.776 nan 8.190 nan 0.000 0.477 123 E N 3.388 123.601 120.200 0.022 0.000 2.113 123 E HA 0.474 4.830 4.350 0.010 0.000 0.273 123 E C -0.898 175.717 176.600 0.025 0.000 0.924 123 E CA -0.698 55.717 56.400 0.025 0.000 0.764 123 E CB 1.254 30.971 29.700 0.028 0.000 1.104 123 E HN 0.794 nan 8.360 nan 0.000 0.406 124 L N 4.025 125.263 121.223 0.024 0.000 2.416 124 L HA 0.227 4.573 4.340 0.010 0.000 0.272 124 L C -0.475 176.410 176.870 0.025 0.000 1.161 124 L CA -0.528 54.328 54.840 0.026 0.000 0.845 124 L CB 1.083 43.155 42.059 0.022 0.000 1.119 124 L HN 0.410 nan 8.230 nan 0.000 0.464 125 V N 3.209 123.141 119.914 0.030 0.000 2.325 125 V HA 0.166 4.292 4.120 0.010 0.000 0.280 125 V C 0.104 176.208 176.094 0.017 0.000 1.016 125 V CA -0.640 61.675 62.300 0.024 0.000 0.818 125 V CB 1.385 33.227 31.823 0.030 0.000 1.019 125 V HN 0.719 nan 8.190 nan 0.000 0.434 126 E N 3.953 124.154 120.200 0.001 0.000 2.344 126 E HA 0.444 4.800 4.350 0.010 0.000 0.270 126 E C -0.484 176.094 176.600 -0.036 0.000 1.021 126 E CA -0.254 56.134 56.400 -0.020 0.000 0.887 126 E CB 1.334 31.021 29.700 -0.022 0.000 0.997 126 E HN 0.641 nan 8.360 nan 0.000 0.429 127 V N 1.385 121.254 119.914 -0.075 0.000 3.001 127 V HA 0.379 4.505 4.120 0.010 0.000 0.314 127 V C 0.719 176.724 176.094 -0.147 0.000 1.099 127 V CA -0.021 62.221 62.300 -0.097 0.000 0.989 127 V CB 1.659 33.427 31.823 -0.092 0.000 1.040 127 V HN 0.745 nan 8.190 nan 0.000 0.434 128 S N 0.929 116.557 115.700 -0.119 0.000 2.446 128 S HA 0.208 4.684 4.470 0.010 0.000 0.225 128 S C 0.809 175.304 174.600 -0.174 0.000 1.016 128 S CA 0.523 58.651 58.200 -0.120 0.000 0.943 128 S CB -0.486 62.671 63.200 -0.073 0.000 0.786 128 S HN 1.947 nan 8.310 nan 0.000 0.508 129 S N -0.916 114.661 115.700 -0.205 0.000 2.567 129 S HA 0.613 5.090 4.470 0.010 0.000 0.270 129 S C -0.206 174.252 174.600 -0.238 0.000 1.152 129 S CA -0.862 57.181 58.200 -0.263 0.000 0.835 129 S CB -0.025 63.111 63.200 -0.106 0.000 1.115 129 S HN -0.043 nan 8.310 nan 0.000 0.459 130 F N 1.751 121.701 119.950 0.000 0.000 2.234 130 F HA -0.021 4.512 4.527 0.010 0.000 0.299 130 F C 2.643 178.443 175.800 0.000 0.000 1.087 130 F CA 1.524 59.524 58.000 0.000 0.000 1.340 130 F CB -1.057 37.943 39.000 -0.000 0.000 1.031 130 F HN 0.797 nan 8.300 nan 0.000 0.500 131 D N -0.638 119.855 120.400 0.155 0.000 2.092 131 D HA -0.201 4.445 4.640 0.010 0.000 0.193 131 D C 2.207 178.541 176.300 0.056 0.000 0.994 131 D CA 1.182 55.236 54.000 0.090 0.000 0.828 131 D CB -1.397 39.440 40.800 0.060 0.000 0.963 131 D HN 0.482 nan 8.370 nan 0.000 0.450 132 E N 0.569 120.786 120.200 0.027 0.000 2.209 132 E HA 0.054 4.410 4.350 0.010 0.000 0.196 132 E C 2.107 178.721 176.600 0.023 0.000 0.993 132 E CA 1.357 57.764 56.400 0.011 0.000 0.819 132 E CB -0.930 28.761 29.700 -0.015 0.000 0.745 132 E HN 0.811 nan 8.360 nan 0.000 0.477 133 A N -0.819 122.029 122.820 0.047 0.000 2.238 133 A HA 0.475 4.801 4.320 0.010 0.000 0.208 133 A C 2.216 179.838 177.584 0.063 0.000 1.177 133 A CA 1.129 53.203 52.037 0.060 0.000 0.804 133 A CB -0.610 18.453 19.000 0.105 0.000 0.823 133 A HN 1.560 nan 8.150 nan 0.000 0.482 134 G N -0.913 107.922 108.800 0.058 0.000 2.176 134 G HA2 -0.221 3.745 3.960 0.010 0.000 0.252 134 G HA3 -0.221 3.745 3.960 0.010 0.000 0.252 134 G C 0.008 174.938 174.900 0.050 0.000 1.024 134 G CA 0.362 45.490 45.100 0.046 0.000 0.755 134 G HN 0.454 nan 8.290 nan 0.000 0.507 135 L N 0.472 121.740 121.223 0.074 0.000 2.326 135 L HA 0.633 4.979 4.340 0.010 0.000 0.278 135 L C 1.221 178.111 176.870 0.034 0.000 1.092 135 L CA -0.313 54.558 54.840 0.051 0.000 0.810 135 L CB 1.278 43.372 42.059 0.059 0.000 1.153 135 L HN 0.348 nan 8.230 nan 0.000 0.439 136 A N 2.603 125.429 122.820 0.011 0.000 2.445 136 A HA 0.371 4.697 4.320 0.010 0.000 0.242 136 A C 0.545 178.125 177.584 -0.006 0.000 1.075 136 A CA -0.358 51.682 52.037 0.004 0.000 0.777 136 A CB 0.228 19.227 19.000 -0.003 0.000 1.013 136 A HN 0.803 nan 8.150 nan 0.000 0.493 137 S N 0.925 116.625 115.700 0.000 0.000 2.596 137 S HA 0.522 4.998 4.470 0.010 0.000 0.260 137 S C 0.402 174.988 174.600 -0.024 0.000 1.336 137 S CA 0.194 58.389 58.200 -0.009 0.000 0.993 137 S CB 0.531 63.733 63.200 0.003 0.000 0.923 137 S HN 1.512 nan 8.310 nan 0.000 0.567 138 T N -3.022 111.511 114.554 -0.035 0.000 2.916 138 T HA 0.521 4.877 4.350 0.010 0.000 0.292 138 T C 0.921 175.603 174.700 -0.029 0.000 1.064 138 T CA -0.236 61.840 62.100 -0.040 0.000 1.011 138 T CB 1.400 70.228 68.868 -0.066 0.000 1.152 138 T HN 0.594 nan 8.240 nan 0.000 0.510 139 S N 0.035 115.719 115.700 -0.026 0.000 2.368 139 S HA -0.144 4.332 4.470 0.010 0.000 0.224 139 S C 2.065 176.652 174.600 -0.021 0.000 1.029 139 S CA 1.486 59.675 58.200 -0.019 0.000 0.988 139 S CB -0.631 62.558 63.200 -0.017 0.000 0.838 139 S HN 0.772 nan 8.310 nan 0.000 0.462 140 R N 0.334 120.817 120.500 -0.029 0.000 2.092 140 R HA 0.112 4.458 4.340 0.010 0.000 0.231 140 R C 1.683 177.968 176.300 -0.026 0.000 1.119 140 R CA 1.218 57.301 56.100 -0.027 0.000 0.970 140 R CB -0.932 29.347 30.300 -0.035 0.000 0.864 140 R HN 0.527 nan 8.270 nan 0.000 0.440 141 G N 0.851 109.631 108.800 -0.033 0.000 2.611 141 G HA2 -0.423 3.543 3.960 0.010 0.000 0.301 141 G HA3 -0.423 3.543 3.960 0.010 0.000 0.301 141 G C -0.029 174.857 174.900 -0.022 0.000 1.233 141 G CA 0.614 45.699 45.100 -0.025 0.000 0.993 141 G HN 0.647 nan 8.290 nan 0.000 0.553 142 D N 1.544 121.943 120.400 -0.001 0.000 2.358 142 D HA 0.420 5.066 4.640 0.010 0.000 0.224 142 D C 1.129 177.431 176.300 0.002 0.000 1.123 142 D CA 0.780 54.784 54.000 0.007 0.000 0.833 142 D CB -0.573 40.243 40.800 0.026 0.000 0.946 142 D HN 0.887 nan 8.370 nan 0.000 0.505 143 G N -0.652 108.145 108.800 -0.005 0.000 2.365 143 G HA2 0.493 4.459 3.960 0.010 0.000 0.249 143 G HA3 0.493 4.459 3.960 0.010 0.000 0.249 143 G C 0.222 175.117 174.900 -0.007 0.000 1.288 143 G CA -0.004 45.093 45.100 -0.005 0.000 0.887 143 G HN 0.435 nan 8.290 nan 0.000 0.524 144 G N -0.635 108.163 108.800 -0.004 0.000 2.619 144 G HA2 0.640 4.606 3.960 0.010 0.000 0.305 144 G HA3 0.640 4.606 3.960 0.010 0.000 0.305 144 G C 0.306 175.203 174.900 -0.005 0.000 1.330 144 G CA 0.408 45.505 45.100 -0.006 0.000 0.789 144 G HN 1.982 nan 8.290 nan 0.000 0.487 145 A N -1.753 121.062 122.820 -0.007 0.000 2.745 145 A HA 0.364 4.691 4.320 0.010 0.000 0.296 145 A C 2.089 179.670 177.584 -0.005 0.000 1.500 145 A CA 2.261 54.293 52.037 -0.008 0.000 0.766 145 A CB -1.479 17.518 19.000 -0.004 0.000 1.030 145 A HN 3.066 nan 8.150 nan 0.000 0.489 146 G N -2.036 106.761 108.800 -0.005 0.000 2.141 146 G HA2 -0.036 3.931 3.960 0.010 0.000 0.231 146 G HA3 -0.036 3.931 3.960 0.010 0.000 0.231 146 G C 1.548 176.452 174.900 0.007 0.000 0.984 146 G CA 1.462 46.563 45.100 0.001 0.000 0.660 146 G HN 2.363 nan 8.290 nan 0.000 0.525 147 S N 0.373 116.075 115.700 0.003 0.000 2.440 147 S HA -0.082 4.394 4.470 0.010 0.000 0.238 147 S C 2.392 176.994 174.600 0.004 0.000 1.010 147 S CA 2.046 60.248 58.200 0.003 0.000 0.972 147 S CB -0.421 62.779 63.200 0.000 0.000 0.774 147 S HN 1.788 nan 8.310 nan 0.000 0.501 148 S N 0.408 116.110 115.700 0.004 0.000 2.593 148 S HA 0.491 4.967 4.470 0.010 0.000 0.217 148 S C 1.340 175.946 174.600 0.011 0.000 0.966 148 S CA 0.314 58.516 58.200 0.004 0.000 0.914 148 S CB -0.945 62.255 63.200 0.001 0.000 0.776 148 S HN 1.518 nan 8.310 nan 0.000 0.523 149 G N 0.952 109.762 108.800 0.017 0.000 2.542 149 G HA2 0.273 4.239 3.960 0.010 0.000 0.235 149 G HA3 0.273 4.239 3.960 0.010 0.000 0.235 149 G C 0.610 175.535 174.900 0.042 0.000 1.286 149 G CA 0.089 45.206 45.100 0.028 0.000 0.904 149 G HN 1.783 nan 8.290 nan 0.000 0.577 150 G N -1.969 106.860 108.800 0.047 0.000 2.163 150 G HA2 0.285 4.251 3.960 0.010 0.000 0.213 150 G HA3 0.285 4.251 3.960 0.010 0.000 0.213 150 G C 0.124 175.095 174.900 0.119 0.000 0.991 150 G CA 1.582 46.717 45.100 0.058 0.000 0.653 150 G HN 2.456 nan 8.290 nan 0.000 0.518 151 H N -1.693 117.374 119.070 -0.006 0.000 3.112 151 H HA 0.606 5.168 4.556 0.011 0.000 0.347 151 H C 0.985 176.310 175.328 -0.005 0.000 1.188 151 H CA 0.450 56.494 56.048 -0.006 0.000 1.240 151 H CB 1.070 30.828 29.762 -0.007 0.000 1.920 151 H HN 0.549 nan 8.280 nan 0.000 0.535 152 A N 2.296 124.842 122.820 -0.457 0.000 2.032 152 A HA -0.188 4.139 4.320 0.010 0.000 0.221 152 A C 2.042 179.607 177.584 -0.031 0.000 1.165 152 A CA 2.227 54.132 52.037 -0.220 0.000 0.645 152 A CB -0.826 18.008 19.000 -0.276 0.000 0.807 152 A HN 0.751 nan 8.150 nan 0.000 0.453 153 S N -1.410 114.400 115.700 0.182 0.000 2.562 153 S HA 0.339 4.816 4.470 0.010 0.000 0.221 153 S C 0.648 175.324 174.600 0.126 0.000 0.975 153 S CA -0.213 58.104 58.200 0.195 0.000 0.918 153 S CB -0.452 62.919 63.200 0.285 0.000 0.772 153 S HN 0.387 nan 8.310 nan 0.000 0.531 154 L N 0.000 121.298 121.223 0.125 0.000 2.949 154 L HA 0.000 4.346 4.340 0.010 0.000 0.249 154 L CA 0.000 54.882 54.840 0.071 0.000 0.813 154 L CB 0.000 42.103 42.059 0.074 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502