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 3hnp_1_F DATA FIRST_RESID 2 DATA SEQUENCE TLTMGFIGFG XXANRYHLPY LKTRNNIKVK TIFVRQINEE LAAPYEERGV DATA SEQUENCE YFTTDLDELL NDXXXQVXXX XXXXXXXXEL AKKVILAGKS VIVEXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXVVMP YQNRRFDGDF LAVKQVVEQG FLGDIIEIES DATA SEQUENCE HIDYFRPGSI XXXXPKEEGS FYSLGIHTMD RMISLFGRPN TVTYDIRNNE DATA SEQUENCE VEGAVDNYFD VGLHYGNQLK IKLKTNHIVA KDYPRFIVHG TNGSFIKYGE DATA SEQUENCE DQQENDLKAG IMPESAGFGE DSPMYYGIAK YRNANGDWIE KQIKTPLGDY DATA SEQUENCE GRFYDAXXXX XXXXXXKLVK DEEAVTNIEI LENGFAAPSP SVYKLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.882 68.868 0.023 0.000 0.612 3 L N 2.230 123.477 121.223 0.039 0.000 2.439 3 L HA 1.009 5.349 4.340 -0.000 0.000 0.259 3 L C 0.815 177.714 176.870 0.048 0.000 1.129 3 L CA -0.847 54.020 54.840 0.044 0.000 0.803 3 L CB 0.099 42.191 42.059 0.055 0.000 1.161 3 L HN 1.056 nan 8.230 nan 0.000 0.462 4 T N 2.862 117.447 114.554 0.050 0.000 2.855 4 T HA 0.778 5.128 4.350 -0.000 0.000 0.281 4 T C -0.109 174.636 174.700 0.075 0.000 1.007 4 T CA 0.004 62.136 62.100 0.055 0.000 1.009 4 T CB 1.193 70.087 68.868 0.043 0.000 0.983 4 T HN 0.987 nan 8.240 nan 0.000 0.455 5 M N 0.480 120.138 119.600 0.098 0.000 2.631 5 M HA 0.925 5.405 4.480 -0.000 0.000 0.288 5 M C -0.612 175.796 176.300 0.181 0.000 1.260 5 M CA -1.013 54.367 55.300 0.135 0.000 0.842 5 M CB 2.197 34.900 32.600 0.171 0.000 1.743 5 M HN 0.675 nan 8.290 nan 0.000 0.461 6 G N 0.785 109.705 108.800 0.200 0.000 2.659 6 G HA2 0.757 4.717 3.960 -0.000 0.000 0.296 6 G HA3 0.757 4.717 3.960 -0.000 0.000 0.296 6 G C -2.287 172.809 174.900 0.326 0.000 1.369 6 G CA -0.502 44.757 45.100 0.266 0.000 0.937 6 G HN 0.520 nan 8.290 nan 0.000 0.485 7 F N 1.556 121.513 119.950 0.013 0.000 2.402 7 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 7 F C 0.757 176.563 175.800 0.010 0.000 1.123 7 F CA -1.657 56.340 58.000 -0.004 0.000 1.021 7 F CB 1.886 40.892 39.000 0.011 0.000 1.160 7 F HN 0.151 nan 8.300 nan 0.000 0.451 8 I N 3.694 124.310 120.570 0.076 0.000 3.309 8 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 8 I C 0.871 177.033 176.117 0.076 0.000 1.221 8 I CA 0.180 61.513 61.300 0.056 0.000 1.575 8 I CB -1.930 36.071 38.000 0.002 0.000 1.254 8 I HN 0.640 nan 8.210 nan 0.000 0.600 9 G N 1.011 109.904 108.800 0.155 0.000 2.324 9 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 9 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 9 G C -1.974 173.111 174.900 0.309 0.000 1.297 9 G CA -0.649 44.554 45.100 0.170 0.000 0.853 9 G HN 0.010 nan 8.290 nan 0.000 0.535 10 F N -0.571 119.415 119.950 0.060 0.000 2.741 10 F HA 0.738 5.265 4.527 -0.000 0.000 0.311 10 F C 0.328 176.152 175.800 0.040 0.000 1.149 10 F CA 1.241 59.268 58.000 0.046 0.000 0.930 10 F CB 1.885 40.891 39.000 0.010 0.000 1.312 10 F HN 2.153 nan 8.300 nan 0.000 0.450 15 N N -0.043 118.537 118.700 -0.200 0.000 2.370 15 N HA 0.141 4.880 4.740 -0.000 0.000 0.198 15 N C 1.109 176.509 175.510 -0.184 0.000 1.156 15 N CA 0.744 53.639 53.050 -0.259 0.000 0.839 15 N CB 0.433 38.712 38.487 -0.346 0.000 0.989 15 N HN 0.665 nan 8.380 nan 0.000 0.468 16 R N -0.972 119.398 120.500 -0.217 0.000 2.562 16 R HA 0.112 4.452 4.340 -0.000 0.000 0.191 16 R C -0.062 176.110 176.300 -0.213 0.000 0.835 16 R CA 0.238 56.119 56.100 -0.364 0.000 1.036 16 R CB 0.362 30.214 30.300 -0.747 0.000 1.437 16 R HN -0.021 nan 8.270 nan 0.000 0.654 17 Y N 0.221 120.664 120.300 0.239 0.000 2.751 17 Y HA 0.449 4.999 4.550 -0.000 0.000 0.289 17 Y C 0.588 176.556 175.900 0.114 0.000 1.110 17 Y CA -0.535 57.723 58.100 0.263 0.000 1.251 17 Y CB 0.223 38.700 38.460 0.028 0.000 1.178 17 Y HN 0.125 nan 8.280 nan 0.000 0.540 18 H N -2.010 117.362 119.070 0.502 0.000 3.358 18 H HA 0.204 4.760 4.556 -0.000 0.000 0.125 18 H C 1.766 177.333 175.328 0.399 0.000 1.179 18 H CA 0.195 56.538 56.048 0.491 0.000 1.078 18 H CB -0.102 29.909 29.762 0.415 0.000 0.957 18 H HN 0.171 nan 8.280 nan 0.000 0.237 19 L N 1.330 122.757 121.223 0.340 0.000 1.989 19 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 19 L C -0.598 176.300 176.870 0.047 0.000 1.071 19 L CA 1.740 56.619 54.840 0.065 0.000 0.749 19 L CB -1.693 40.292 42.059 -0.123 0.000 0.890 19 L HN 0.231 nan 8.230 nan 0.000 0.431 20 P HA -0.229 nan 4.420 nan 0.000 0.218 20 P C 1.152 178.343 177.300 -0.181 0.000 1.152 20 P CA 1.722 64.731 63.100 -0.150 0.000 0.857 20 P CB -0.071 31.474 31.700 -0.258 0.000 0.787 21 Y N -1.607 118.737 120.300 0.073 0.000 2.243 21 Y HA -0.016 4.533 4.550 -0.000 0.000 0.293 21 Y C 2.309 178.240 175.900 0.052 0.000 1.124 21 Y CA 0.749 58.908 58.100 0.098 0.000 1.159 21 Y CB -1.109 37.504 38.460 0.256 0.000 1.008 21 Y HN -0.169 nan 8.280 nan 0.000 0.527 22 L N -0.049 121.274 121.223 0.166 0.000 2.131 22 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 22 L C 1.077 177.944 176.870 -0.006 0.000 1.092 22 L CA 1.007 55.847 54.840 0.001 0.000 0.759 22 L CB -0.314 41.677 42.059 -0.114 0.000 0.903 22 L HN -0.015 nan 8.230 nan 0.000 0.435 23 K N 0.283 120.675 120.400 -0.014 0.000 2.989 23 K HA 0.036 4.356 4.320 -0.000 0.000 0.264 23 K C 0.760 177.346 176.600 -0.024 0.000 1.228 23 K CA 0.378 56.646 56.287 -0.031 0.000 1.186 23 K CB -0.322 32.147 32.500 -0.052 0.000 1.409 23 K HN 0.114 nan 8.250 nan 0.000 0.271 24 T N -2.112 112.441 114.554 -0.002 0.000 3.664 24 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 24 T C -0.044 174.669 174.700 0.023 0.000 0.877 24 T CA -0.042 62.062 62.100 0.006 0.000 0.864 24 T CB 0.124 68.998 68.868 0.010 0.000 1.209 24 T HN 0.377 nan 8.240 nan 0.000 0.764 25 R N 1.599 122.113 120.500 0.024 0.000 2.565 25 R HA 0.545 4.885 4.340 -0.000 0.000 0.286 25 R C 0.886 177.197 176.300 0.019 0.000 1.256 25 R CA 0.223 56.342 56.100 0.031 0.000 1.238 25 R CB -1.724 28.599 30.300 0.039 0.000 1.153 25 R HN 0.693 nan 8.270 nan 0.000 0.553 26 N N 1.038 119.749 118.700 0.018 0.000 2.036 26 N HA -0.231 4.509 4.740 -0.000 0.000 0.199 26 N C 0.339 175.859 175.510 0.017 0.000 1.036 26 N CA 1.852 54.910 53.050 0.014 0.000 0.870 26 N CB -0.009 38.486 38.487 0.013 0.000 1.055 26 N HN 0.642 nan 8.380 nan 0.000 0.436 27 N N 0.356 119.070 118.700 0.023 0.000 2.626 27 N HA 0.206 4.946 4.740 -0.000 0.000 0.226 27 N C -0.389 175.141 175.510 0.034 0.000 1.376 27 N CA 0.326 53.393 53.050 0.027 0.000 0.894 27 N CB -0.256 38.249 38.487 0.030 0.000 1.218 27 N HN 0.252 nan 8.380 nan 0.000 0.492 28 I N -3.160 117.426 120.570 0.028 0.000 2.828 28 I HA 0.839 5.009 4.170 -0.000 0.000 0.295 28 I C -0.681 175.448 176.117 0.019 0.000 1.459 28 I CA -1.048 60.271 61.300 0.031 0.000 1.015 28 I CB 1.162 39.180 38.000 0.031 0.000 1.345 28 I HN 0.009 nan 8.210 nan 0.000 0.449 29 K N 3.343 123.759 120.400 0.028 0.000 2.570 29 K HA 1.077 5.397 4.320 -0.000 0.000 0.256 29 K C -0.550 176.071 176.600 0.035 0.000 0.939 29 K CA 0.154 56.451 56.287 0.016 0.000 0.833 29 K CB 0.635 33.141 32.500 0.010 0.000 1.318 29 K HN 2.657 nan 8.250 nan 0.000 0.433 30 V N 0.294 120.215 119.914 0.012 0.000 3.503 30 V HA 0.747 4.867 4.120 -0.000 0.000 0.300 30 V C 1.116 177.221 176.094 0.018 0.000 1.099 30 V CA 1.435 63.748 62.300 0.022 0.000 1.117 30 V CB 0.645 32.388 31.823 -0.135 0.000 1.122 30 V HN 1.656 nan 8.190 nan 0.000 0.476 31 K N 0.493 120.915 120.400 0.036 0.000 2.737 31 K HA 0.759 5.079 4.320 -0.000 0.000 0.222 31 K C 0.889 177.493 176.600 0.007 0.000 1.609 31 K CA 1.427 57.727 56.287 0.022 0.000 0.976 31 K CB -0.429 32.095 32.500 0.040 0.000 1.947 31 K HN 2.352 nan 8.250 nan 0.000 0.433 32 T N -0.365 114.209 114.554 0.034 0.000 2.893 32 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 32 T C -0.297 174.434 174.700 0.052 0.000 1.028 32 T CA 0.008 62.118 62.100 0.016 0.000 0.995 32 T CB 0.940 69.816 68.868 0.013 0.000 1.051 32 T HN 1.462 nan 8.240 nan 0.000 0.470 33 I N 1.450 122.026 120.570 0.010 0.000 2.412 33 I HA 0.701 4.870 4.170 -0.000 0.000 0.279 33 I C 0.625 176.761 176.117 0.032 0.000 1.063 33 I CA -1.399 59.940 61.300 0.064 0.000 1.193 33 I CB -1.051 36.956 38.000 0.012 0.000 1.370 33 I HN 1.170 nan 8.210 nan 0.000 0.479 34 F N 3.996 123.984 119.950 0.063 0.000 2.408 34 F HA 0.530 5.057 4.527 -0.000 0.000 0.361 34 F C 0.311 176.132 175.800 0.035 0.000 1.108 34 F CA 0.453 58.476 58.000 0.038 0.000 0.982 34 F CB -1.263 37.764 39.000 0.045 0.000 0.980 34 F HN 2.187 nan 8.300 nan 0.000 0.557 35 V N 2.596 122.511 119.914 0.002 0.000 2.624 35 V HA 0.731 4.850 4.120 -0.000 0.000 0.294 35 V C 0.082 176.163 176.094 -0.021 0.000 1.077 35 V CA -0.529 61.770 62.300 -0.002 0.000 0.905 35 V CB 0.911 32.725 31.823 -0.015 0.000 1.025 35 V HN 1.624 nan 8.190 nan 0.000 0.440 36 R N 2.472 122.967 120.500 -0.008 0.000 2.547 36 R HA 0.630 4.970 4.340 -0.000 0.000 0.258 36 R C 0.585 176.876 176.300 -0.015 0.000 1.115 36 R CA 1.481 57.573 56.100 -0.013 0.000 1.152 36 R CB -0.232 30.064 30.300 -0.006 0.000 1.221 36 R HN 2.367 nan 8.270 nan 0.000 0.539 37 Q N -1.518 118.270 119.800 -0.020 0.000 2.027 37 Q HA 0.535 4.875 4.340 -0.000 0.000 0.230 37 Q C 0.464 176.445 176.000 -0.030 0.000 0.830 37 Q CA 0.244 56.037 55.803 -0.018 0.000 0.979 37 Q CB -1.200 27.537 28.738 -0.002 0.000 1.289 37 Q HN 1.382 nan 8.270 nan 0.000 0.394 38 I N 1.099 121.631 120.570 -0.064 0.000 2.800 38 I HA 0.549 4.718 4.170 -0.000 0.000 0.309 38 I C 0.649 176.711 176.117 -0.091 0.000 1.182 38 I CA 0.460 61.690 61.300 -0.117 0.000 1.794 38 I CB -1.792 36.094 38.000 -0.191 0.000 1.548 38 I HN 0.877 nan 8.210 nan 0.000 0.850 39 N N 3.755 122.426 118.700 -0.049 0.000 2.416 39 N HA 0.454 5.193 4.740 -0.000 0.000 0.271 39 N C 1.305 176.794 175.510 -0.035 0.000 1.245 39 N CA 0.621 53.654 53.050 -0.029 0.000 0.940 39 N CB -0.115 38.371 38.487 -0.001 0.000 1.175 39 N HN 1.402 nan 8.380 nan 0.000 0.483 40 E N 0.356 120.529 120.200 -0.045 0.000 2.233 40 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 40 E C 2.101 178.692 176.600 -0.014 0.000 1.004 40 E CA 2.189 58.563 56.400 -0.043 0.000 0.819 40 E CB -1.524 28.153 29.700 -0.039 0.000 0.738 40 E HN 1.118 nan 8.360 nan 0.000 0.478 41 E N -0.858 119.340 120.200 -0.002 0.000 2.233 41 E HA 0.084 4.433 4.350 -0.000 0.000 0.199 41 E C 2.313 178.930 176.600 0.028 0.000 1.004 41 E CA 3.064 59.471 56.400 0.011 0.000 0.819 41 E CB -1.132 28.576 29.700 0.012 0.000 0.738 41 E HN 1.349 nan 8.360 nan 0.000 0.478 42 L N -1.513 119.738 121.223 0.047 0.000 2.519 42 L HA 0.813 5.153 4.340 -0.000 0.000 0.194 42 L C 2.771 179.729 176.870 0.146 0.000 1.072 42 L CA 1.042 55.940 54.840 0.097 0.000 0.845 42 L CB -0.996 41.145 42.059 0.137 0.000 1.138 42 L HN 0.715 nan 8.230 nan 0.000 0.487 43 A N 0.005 122.897 122.820 0.119 0.000 2.263 43 A HA 0.409 4.729 4.320 -0.000 0.000 0.205 43 A C 2.379 179.968 177.584 0.008 0.000 1.226 43 A CA 1.274 53.344 52.037 0.055 0.000 0.810 43 A CB -1.033 17.708 19.000 -0.431 0.000 0.784 43 A HN 1.383 nan 8.150 nan 0.000 0.486 44 A N 1.089 123.923 122.820 0.022 0.000 1.849 44 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 44 A C 1.039 178.628 177.584 0.009 0.000 1.202 44 A CA 1.894 53.933 52.037 0.003 0.000 0.629 44 A CB -1.669 17.335 19.000 0.007 0.000 0.834 44 A HN 0.474 nan 8.150 nan 0.000 0.447 45 P HA -0.221 nan 4.420 nan 0.000 0.214 45 P C 1.879 179.188 177.300 0.016 0.000 1.169 45 P CA 3.696 66.806 63.100 0.017 0.000 0.908 45 P CB -0.815 30.896 31.700 0.018 0.000 0.791 46 Y N -1.327 119.002 120.300 0.049 0.000 2.207 46 Y HA 0.039 4.589 4.550 -0.000 0.000 0.287 46 Y C 2.771 178.665 175.900 -0.010 0.000 1.156 46 Y CA 2.690 60.814 58.100 0.040 0.000 1.182 46 Y CB -1.768 36.780 38.460 0.147 0.000 0.979 46 Y HN 0.488 nan 8.280 nan 0.000 0.521 47 E N 0.421 120.605 120.200 -0.028 0.000 2.058 47 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 47 E C 2.040 178.619 176.600 -0.035 0.000 0.997 47 E CA 2.934 59.304 56.400 -0.051 0.000 0.801 47 E CB -1.524 28.140 29.700 -0.059 0.000 0.746 47 E HN 1.023 nan 8.360 nan 0.000 0.450 48 E N 0.090 120.275 120.200 -0.024 0.000 2.219 48 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 48 E C 1.814 178.401 176.600 -0.022 0.000 0.998 48 E CA 1.898 58.286 56.400 -0.021 0.000 0.818 48 E CB -1.277 28.414 29.700 -0.015 0.000 0.741 48 E HN 0.984 nan 8.360 nan 0.000 0.477 49 R N -0.183 120.303 120.500 -0.024 0.000 2.560 49 R HA 0.589 4.929 4.340 -0.000 0.000 0.270 49 R C 1.420 177.702 176.300 -0.029 0.000 1.074 49 R CA -0.094 55.991 56.100 -0.026 0.000 1.140 49 R CB -0.303 29.980 30.300 -0.029 0.000 1.073 49 R HN 0.694 nan 8.270 nan 0.000 0.527 50 G N -0.182 108.602 108.800 -0.026 0.000 3.100 50 G HA2 0.445 4.405 3.960 -0.000 0.000 0.246 50 G HA3 0.445 4.405 3.960 -0.000 0.000 0.246 50 G C 0.336 175.218 174.900 -0.030 0.000 0.898 50 G CA 0.837 45.922 45.100 -0.025 0.000 1.934 50 G HN 1.292 nan 8.290 nan 0.000 0.600 51 V N -1.172 118.719 119.914 -0.038 0.000 2.881 51 V HA 0.850 4.970 4.120 -0.000 0.000 0.316 51 V C -0.407 175.656 176.094 -0.051 0.000 1.070 51 V CA -1.408 60.864 62.300 -0.046 0.000 0.976 51 V CB 1.054 32.842 31.823 -0.059 0.000 1.038 51 V HN 0.609 nan 8.190 nan 0.000 0.446 52 Y N 1.084 121.353 120.300 -0.051 0.000 2.345 52 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 52 Y C -0.244 175.610 175.900 -0.077 0.000 0.959 52 Y CA -1.351 56.716 58.100 -0.054 0.000 1.204 52 Y CB 0.861 39.300 38.460 -0.034 0.000 1.135 52 Y HN 1.948 nan 8.280 nan 0.000 0.477 53 F N 2.857 122.745 119.950 -0.104 0.000 2.368 53 F HA 0.788 5.315 4.527 -0.000 0.000 0.362 53 F C 0.313 176.051 175.800 -0.103 0.000 1.137 53 F CA -0.644 57.269 58.000 -0.145 0.000 1.161 53 F CB 0.046 38.924 39.000 -0.203 0.000 1.265 53 F HN 1.349 nan 8.300 nan 0.000 0.530 54 T N -0.095 114.411 114.554 -0.080 0.000 2.844 54 T HA 0.836 5.186 4.350 -0.000 0.000 0.274 54 T C 0.939 175.608 174.700 -0.051 0.000 0.991 54 T CA 0.294 62.362 62.100 -0.054 0.000 0.983 54 T CB 0.900 69.749 68.868 -0.032 0.000 1.310 54 T HN 1.526 nan 8.240 nan 0.000 0.596 55 T N -1.248 113.287 114.554 -0.033 0.000 3.328 55 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 55 T C 0.410 175.101 174.700 -0.013 0.000 0.882 55 T CA 1.115 63.200 62.100 -0.025 0.000 0.906 55 T CB -0.722 68.128 68.868 -0.029 0.000 1.210 55 T HN 1.039 nan 8.240 nan 0.000 0.631 56 D N 1.051 121.444 120.400 -0.012 0.000 2.312 56 D HA 0.723 5.363 4.640 -0.000 0.000 0.252 56 D C 1.874 178.173 176.300 -0.001 0.000 1.150 56 D CA 0.156 54.152 54.000 -0.006 0.000 0.870 56 D CB 0.259 41.055 40.800 -0.007 0.000 1.153 56 D HN 0.796 nan 8.370 nan 0.000 0.457 57 L N 1.174 122.397 121.223 0.001 0.000 1.941 57 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 57 L C 2.669 179.543 176.870 0.006 0.000 1.081 57 L CA 3.505 58.347 54.840 0.004 0.000 0.784 57 L CB -1.698 40.362 42.059 0.003 0.000 0.894 57 L HN 0.871 nan 8.230 nan 0.000 0.436 58 D N -0.963 119.440 120.400 0.004 0.000 2.263 58 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 58 D C 2.206 178.510 176.300 0.006 0.000 0.971 58 D CA 2.682 56.685 54.000 0.005 0.000 0.867 58 D CB -0.729 40.073 40.800 0.004 0.000 0.929 58 D HN 1.000 nan 8.370 nan 0.000 0.492 59 E N -0.733 119.470 120.200 0.004 0.000 2.085 59 E HA 0.157 4.507 4.350 -0.000 0.000 0.194 59 E C 2.396 179.002 176.600 0.010 0.000 0.994 59 E CA 2.177 58.580 56.400 0.004 0.000 0.801 59 E CB -1.170 28.530 29.700 -0.001 0.000 0.743 59 E HN 1.356 nan 8.360 nan 0.000 0.453 60 L N -0.935 120.296 121.223 0.014 0.000 2.585 60 L HA 0.758 5.098 4.340 -0.000 0.000 0.226 60 L C 2.537 179.421 176.870 0.023 0.000 1.113 60 L CA 1.188 56.042 54.840 0.024 0.000 0.876 60 L CB -0.826 41.252 42.059 0.032 0.000 1.072 60 L HN 0.927 nan 8.230 nan 0.000 0.468 61 L N -1.206 120.027 121.223 0.016 0.000 2.872 61 L HA 0.771 5.111 4.340 -0.000 0.000 0.245 61 L C 0.567 177.445 176.870 0.013 0.000 1.211 61 L CA 0.694 55.543 54.840 0.014 0.000 1.013 61 L CB -1.695 40.371 42.059 0.011 0.000 1.326 61 L HN 1.069 nan 8.230 nan 0.000 0.525 62 N N -1.383 117.325 118.700 0.014 0.000 2.839 62 N HA 0.676 5.416 4.740 -0.000 0.000 0.258 62 N C -0.836 174.682 175.510 0.013 0.000 1.150 62 N CA 1.020 54.077 53.050 0.012 0.000 0.957 62 N CB 0.482 38.974 38.487 0.009 0.000 1.560 62 N HN 1.531 nan 8.380 nan 0.000 0.588 81 L N 1.225 122.443 121.223 -0.008 0.000 2.349 81 L HA 0.585 4.924 4.340 -0.000 0.000 0.220 81 L C 2.886 179.752 176.870 -0.007 0.000 1.130 81 L CA 3.238 58.075 54.840 -0.006 0.000 0.791 81 L CB -1.840 40.217 42.059 -0.004 0.000 0.918 81 L HN 1.317 nan 8.230 nan 0.000 0.444 82 A N -0.339 122.475 122.820 -0.010 0.000 1.970 82 A HA 0.132 4.451 4.320 -0.000 0.000 0.216 82 A C 2.753 180.333 177.584 -0.007 0.000 1.170 82 A CA 2.056 54.087 52.037 -0.011 0.000 0.645 82 A CB -0.702 18.290 19.000 -0.014 0.000 0.816 82 A HN 0.830 nan 8.150 nan 0.000 0.447 83 K N -0.377 120.020 120.400 -0.006 0.000 2.034 83 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 83 K C 2.391 178.990 176.600 -0.002 0.000 1.051 83 K CA 3.164 59.449 56.287 -0.004 0.000 0.931 83 K CB -1.761 30.736 32.500 -0.004 0.000 0.715 83 K HN 0.784 nan 8.250 nan 0.000 0.446 84 K N 0.179 120.578 120.400 -0.002 0.000 1.977 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.218 84 K C 2.830 179.431 176.600 0.001 0.000 1.051 84 K CA 2.927 59.215 56.287 0.000 0.000 0.953 84 K CB -1.808 30.693 32.500 0.001 0.000 0.727 84 K HN 1.118 nan 8.250 nan 0.000 0.445 85 V N 1.083 120.997 119.914 0.000 0.000 2.370 85 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 85 V C 3.067 179.163 176.094 0.002 0.000 1.068 85 V CA 4.237 66.537 62.300 0.001 0.000 1.061 85 V CB -1.343 30.477 31.823 -0.005 0.000 0.656 85 V HN 0.809 nan 8.190 nan 0.000 0.455 86 I N -0.924 119.646 120.570 0.001 0.000 2.286 86 I HA 0.152 4.322 4.170 -0.000 0.000 0.245 86 I C 2.885 179.004 176.117 0.004 0.000 1.104 86 I CA 2.690 63.991 61.300 0.003 0.000 1.397 86 I CB -1.346 36.654 38.000 0.001 0.000 1.072 86 I HN 0.849 nan 8.210 nan 0.000 0.417 87 L N 0.534 121.759 121.223 0.003 0.000 2.081 87 L HA 0.425 4.764 4.340 -0.000 0.000 0.212 87 L C 2.114 178.987 176.870 0.005 0.000 1.080 87 L CA 2.072 56.914 54.840 0.003 0.000 0.754 87 L CB -2.070 39.991 42.059 0.002 0.000 0.893 87 L HN 1.228 nan 8.230 nan 0.000 0.433 88 A N -0.807 122.017 122.820 0.006 0.000 2.296 88 A HA 0.516 4.836 4.320 -0.000 0.000 0.264 88 A C 1.746 179.335 177.584 0.009 0.000 1.097 88 A CA 0.159 52.201 52.037 0.008 0.000 0.811 88 A CB -0.217 18.788 19.000 0.009 0.000 1.072 88 A HN 1.133 nan 8.150 nan 0.000 0.495 89 G N -0.912 107.894 108.800 0.010 0.000 2.708 89 G HA2 0.335 4.295 3.960 -0.000 0.000 0.210 89 G HA3 0.335 4.295 3.960 -0.000 0.000 0.210 89 G C 0.720 175.629 174.900 0.015 0.000 1.141 89 G CA 1.046 46.153 45.100 0.012 0.000 0.788 89 G HN 1.158 nan 8.290 nan 0.000 0.531 90 K N 0.265 120.674 120.400 0.015 0.000 2.276 90 K HA 0.738 5.058 4.320 -0.000 0.000 0.283 90 K C 0.464 177.074 176.600 0.017 0.000 1.044 90 K CA 0.177 56.475 56.287 0.019 0.000 0.944 90 K CB 0.057 32.568 32.500 0.019 0.000 1.012 90 K HN 0.548 nan 8.250 nan 0.000 0.472 91 S N 0.596 116.309 115.700 0.023 0.000 2.585 91 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 91 S C 0.318 174.929 174.600 0.019 0.000 1.339 91 S CA -0.286 57.928 58.200 0.024 0.000 1.028 91 S CB 0.390 63.610 63.200 0.033 0.000 0.906 91 S HN 0.888 nan 8.310 nan 0.000 0.528 92 V N 1.939 121.863 119.914 0.016 0.000 3.102 92 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 92 V C -0.680 175.422 176.094 0.013 0.000 1.135 92 V CA -0.591 61.709 62.300 0.000 0.000 1.022 92 V CB 1.826 33.643 31.823 -0.010 0.000 1.056 92 V HN 0.825 nan 8.190 nan 0.000 0.436 93 I N 1.577 122.136 120.570 -0.018 0.000 2.529 93 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 93 I C -0.488 175.594 176.117 -0.058 0.000 1.088 93 I CA -0.528 60.773 61.300 0.002 0.000 1.062 93 I CB 1.928 39.938 38.000 0.017 0.000 1.218 93 I HN 0.331 nan 8.210 nan 0.000 0.442 94 V N 4.568 124.468 119.914 -0.023 0.000 3.403 94 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 94 V C 0.064 176.145 176.094 -0.021 0.000 1.060 94 V CA -0.366 61.912 62.300 -0.036 0.000 1.053 94 V CB 1.873 33.681 31.823 -0.025 0.000 1.198 94 V HN 0.816 nan 8.190 nan 0.000 0.447 119 V N 5.899 125.829 119.914 0.027 0.000 2.482 119 V HA 0.788 4.907 4.120 -0.000 0.000 0.295 119 V C -0.351 175.768 176.094 0.042 0.000 1.026 119 V CA -0.319 62.000 62.300 0.032 0.000 0.856 119 V CB 1.631 33.465 31.823 0.019 0.000 1.001 119 V HN 0.963 nan 8.190 nan 0.000 0.424 120 M N 5.192 124.836 119.600 0.074 0.000 2.421 120 M HA 0.748 5.228 4.480 -0.000 0.000 0.287 120 M C -3.195 173.191 176.300 0.144 0.000 1.183 120 M CA -1.654 53.708 55.300 0.104 0.000 0.916 120 M CB 3.008 35.684 32.600 0.127 0.000 1.701 120 M HN 0.293 nan 8.290 nan 0.000 0.470 121 P HA 0.051 nan 4.420 nan 0.000 0.274 121 P C -1.514 175.826 177.300 0.067 0.000 1.237 121 P CA 0.040 63.172 63.100 0.053 0.000 0.793 121 P CB 0.504 32.195 31.700 -0.015 0.000 0.977 122 Y N 1.885 122.035 120.300 -0.249 0.000 2.600 122 Y HA 0.089 4.639 4.550 -0.000 0.000 0.351 122 Y C 0.351 175.958 175.900 -0.489 0.000 1.042 122 Y CA 0.102 57.836 58.100 -0.609 0.000 1.333 122 Y CB -0.137 38.023 38.460 -0.500 0.000 1.172 122 Y HN 0.168 nan 8.280 nan 0.000 0.517 123 Q N 5.329 124.738 119.800 -0.652 0.000 2.730 123 Q HA 0.094 4.434 4.340 -0.000 0.000 0.244 123 Q C 0.779 176.428 176.000 -0.585 0.000 1.176 123 Q CA -0.271 55.255 55.803 -0.461 0.000 1.024 123 Q CB 0.136 28.747 28.738 -0.210 0.000 1.215 123 Q HN 0.810 nan 8.270 nan 0.000 0.542 124 N N 0.869 119.001 118.700 -0.946 0.000 2.216 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 124 N C 0.986 176.338 175.510 -0.263 0.000 1.017 124 N CA 0.697 53.314 53.050 -0.722 0.000 0.861 124 N CB -0.032 37.757 38.487 -1.163 0.000 0.986 124 N HN 0.233 nan 8.380 nan 0.000 0.428 125 R N 0.437 120.738 120.500 -0.331 0.000 2.395 125 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 125 R C 1.109 177.322 176.300 -0.146 0.000 1.088 125 R CA 0.156 56.202 56.100 -0.090 0.000 1.090 125 R CB -0.115 30.059 30.300 -0.211 0.000 0.876 125 R HN 0.325 nan 8.270 nan 0.000 0.477 126 R N -0.564 119.738 120.500 -0.330 0.000 2.317 126 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 126 R C -0.099 175.945 176.300 -0.426 0.000 0.914 126 R CA 0.397 56.166 56.100 -0.550 0.000 1.060 126 R CB 0.452 30.312 30.300 -0.733 0.000 1.015 126 R HN 0.091 nan 8.270 nan 0.000 0.498 127 F N -0.043 120.031 119.950 0.207 0.000 2.835 127 F HA 0.276 4.802 4.527 -0.000 0.000 0.342 127 F C 0.067 175.929 175.800 0.104 0.000 1.202 127 F CA -1.133 56.977 58.000 0.185 0.000 1.240 127 F CB 0.302 39.404 39.000 0.170 0.000 1.005 127 F HN -0.245 nan 8.300 nan 0.000 0.507 128 D N -0.220 120.340 120.400 0.267 0.000 2.283 128 D HA 0.244 4.883 4.640 -0.000 0.000 0.248 128 D C 1.497 177.880 176.300 0.138 0.000 1.072 128 D CA 0.265 54.352 54.000 0.145 0.000 0.929 128 D CB 1.861 42.781 40.800 0.199 0.000 1.182 128 D HN 0.307 nan 8.370 nan 0.000 0.433 129 G N 1.273 110.117 108.800 0.073 0.000 2.418 129 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 129 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 129 G C 1.022 175.980 174.900 0.097 0.000 1.158 129 G CA 0.831 45.976 45.100 0.075 0.000 0.771 129 G HN 0.613 nan 8.290 nan 0.000 0.545 130 D N 0.880 121.371 120.400 0.153 0.000 2.078 130 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 130 D C 2.215 178.527 176.300 0.019 0.000 0.990 130 D CA 0.982 55.099 54.000 0.194 0.000 0.827 130 D CB -0.829 40.207 40.800 0.394 0.000 0.975 130 D HN 0.311 nan 8.370 nan 0.000 0.451 131 F N 1.860 121.767 119.950 -0.071 0.000 2.091 131 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 131 F C 2.358 178.011 175.800 -0.245 0.000 1.103 131 F CA 1.107 58.917 58.000 -0.317 0.000 1.228 131 F CB -0.480 38.451 39.000 -0.115 0.000 0.984 131 F HN -0.146 nan 8.300 nan 0.000 0.477 132 L N -0.201 120.848 121.223 -0.290 0.000 2.127 132 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 132 L C 2.761 179.429 176.870 -0.336 0.000 1.089 132 L CA 1.094 55.726 54.840 -0.346 0.000 0.757 132 L CB -1.186 40.833 42.059 -0.067 0.000 0.899 132 L HN 0.303 nan 8.230 nan 0.000 0.434 133 A N 0.234 122.929 122.820 -0.207 0.000 1.841 133 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 133 A C 2.243 179.679 177.584 -0.247 0.000 1.195 133 A CA 1.753 53.718 52.037 -0.120 0.000 0.611 133 A CB -1.028 18.052 19.000 0.133 0.000 0.835 133 A HN 0.282 nan 8.150 nan 0.000 0.443 134 V N -1.418 118.362 119.914 -0.222 0.000 2.982 134 V HA -0.166 3.954 4.120 -0.000 0.000 0.265 134 V C 1.955 177.755 176.094 -0.489 0.000 1.122 134 V CA 2.534 64.668 62.300 -0.277 0.000 1.143 134 V CB -0.892 30.633 31.823 -0.497 0.000 0.726 134 V HN 0.610 nan 8.190 nan 0.000 0.507 135 K N 0.036 120.052 120.400 -0.640 0.000 2.168 135 K HA -0.055 4.264 4.320 -0.000 0.000 0.201 135 K C 2.373 178.713 176.600 -0.433 0.000 1.049 135 K CA 0.902 56.797 56.287 -0.654 0.000 0.974 135 K CB -0.201 31.726 32.500 -0.955 0.000 0.792 135 K HN 0.565 nan 8.250 nan 0.000 0.463 136 Q N 0.745 120.320 119.800 -0.376 0.000 2.061 136 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 136 Q C 1.883 177.719 176.000 -0.274 0.000 0.984 136 Q CA 1.869 57.510 55.803 -0.269 0.000 0.846 136 Q CB 0.008 28.616 28.738 -0.218 0.000 0.902 136 Q HN 0.198 nan 8.270 nan 0.000 0.421 137 V N 0.410 120.088 119.914 -0.393 0.000 2.287 137 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 137 V C 2.426 178.227 176.094 -0.487 0.000 1.053 137 V CA 1.727 63.732 62.300 -0.493 0.000 1.027 137 V CB -0.543 30.783 31.823 -0.829 0.000 0.646 137 V HN 0.276 nan 8.190 nan 0.000 0.447 138 V N -0.537 119.145 119.914 -0.385 0.000 2.358 138 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 138 V C 2.440 178.407 176.094 -0.213 0.000 1.047 138 V CA 1.975 64.108 62.300 -0.279 0.000 1.035 138 V CB -0.709 30.997 31.823 -0.195 0.000 0.658 138 V HN 0.505 nan 8.190 nan 0.000 0.452 139 E N 0.767 120.847 120.200 -0.201 0.000 2.070 139 E HA -0.260 4.089 4.350 -0.000 0.000 0.197 139 E C 2.346 178.883 176.600 -0.105 0.000 1.004 139 E CA 1.887 58.204 56.400 -0.138 0.000 0.805 139 E CB -0.228 29.392 29.700 -0.133 0.000 0.744 139 E HN 0.837 nan 8.360 nan 0.000 0.451 140 Q N -0.974 118.766 119.800 -0.100 0.000 2.392 140 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 140 Q C 0.989 176.954 176.000 -0.059 0.000 0.917 140 Q CA 0.590 56.375 55.803 -0.030 0.000 0.939 140 Q CB 0.199 28.971 28.738 0.056 0.000 1.063 140 Q HN 0.174 nan 8.270 nan 0.000 0.516 141 G N 2.867 111.535 108.800 -0.221 0.000 2.359 141 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.278 141 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.278 141 G C 0.180 174.894 174.900 -0.310 0.000 0.872 141 G CA 0.653 45.551 45.100 -0.337 0.000 1.185 141 G HN 0.651 nan 8.290 nan 0.000 0.474 142 F N -2.183 117.622 119.950 -0.241 0.000 2.748 142 F HA 0.294 4.821 4.527 -0.000 0.000 0.299 142 F C 1.927 177.586 175.800 -0.235 0.000 1.154 142 F CA -0.017 57.819 58.000 -0.274 0.000 1.446 142 F CB -0.242 38.456 39.000 -0.503 0.000 1.112 142 F HN 0.259 nan 8.300 nan 0.000 0.584 143 L N 0.490 121.357 121.223 -0.593 0.000 2.554 143 L HA 0.319 4.659 4.340 -0.000 0.000 0.226 143 L C 1.702 178.503 176.870 -0.115 0.000 1.137 143 L CA 0.490 55.159 54.840 -0.285 0.000 0.863 143 L CB -1.058 40.795 42.059 -0.344 0.000 0.985 143 L HN 0.558 nan 8.230 nan 0.000 0.451 144 G N 0.367 109.092 108.800 -0.124 0.000 2.496 144 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.243 144 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.243 144 G C -0.571 174.284 174.900 -0.075 0.000 1.176 144 G CA -0.365 44.696 45.100 -0.065 0.000 0.940 144 G HN 0.210 nan 8.290 nan 0.000 0.573 145 D N 1.384 121.753 120.400 -0.052 0.000 2.347 145 D HA 0.470 5.110 4.640 -0.000 0.000 0.235 145 D C 0.494 176.753 176.300 -0.070 0.000 1.149 145 D CA -0.200 53.763 54.000 -0.062 0.000 0.850 145 D CB 1.124 41.894 40.800 -0.049 0.000 1.061 145 D HN 0.342 nan 8.370 nan 0.000 0.487 146 I N 2.575 123.085 120.570 -0.100 0.000 2.710 146 I HA -0.131 4.039 4.170 -0.000 0.000 0.286 146 I C 1.575 177.614 176.117 -0.130 0.000 1.181 146 I CA 0.400 61.638 61.300 -0.104 0.000 1.430 146 I CB 0.358 38.282 38.000 -0.126 0.000 1.367 146 I HN 0.397 nan 8.210 nan 0.000 0.577 147 I N 1.262 121.795 120.570 -0.062 0.000 4.624 147 I HA 0.486 4.656 4.170 -0.000 0.000 0.327 147 I C 0.277 176.373 176.117 -0.034 0.000 1.295 147 I CA 0.284 61.551 61.300 -0.056 0.000 1.267 147 I CB 0.073 38.068 38.000 -0.009 0.000 1.249 147 I HN 0.541 nan 8.210 nan 0.000 0.440 148 E N 0.686 120.898 120.200 0.021 0.000 2.412 148 E HA 0.719 5.069 4.350 -0.000 0.000 0.279 148 E C -1.747 174.892 176.600 0.065 0.000 0.984 148 E CA -0.783 55.648 56.400 0.051 0.000 0.788 148 E CB 2.726 32.502 29.700 0.128 0.000 1.277 148 E HN 0.259 nan 8.360 nan 0.000 0.455 149 I N 0.732 121.343 120.570 0.069 0.000 2.741 149 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 149 I C -2.123 174.062 176.117 0.112 0.000 1.482 149 I CA -0.036 61.322 61.300 0.096 0.000 1.050 149 I CB 1.900 40.000 38.000 0.166 0.000 1.388 149 I HN 0.554 nan 8.210 nan 0.000 0.428 150 E N 4.472 124.739 120.200 0.111 0.000 2.176 150 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 150 E C -1.227 175.406 176.600 0.055 0.000 0.893 150 E CA -0.909 55.538 56.400 0.078 0.000 0.761 150 E CB 1.978 31.748 29.700 0.117 0.000 1.133 150 E HN 0.560 nan 8.360 nan 0.000 0.409 151 S N 2.745 118.397 115.700 -0.081 0.000 2.433 151 S HA 0.341 4.811 4.470 -0.000 0.000 0.310 151 S C -1.059 173.259 174.600 -0.470 0.000 1.097 151 S CA -0.513 57.463 58.200 -0.373 0.000 1.103 151 S CB 0.245 63.369 63.200 -0.127 0.000 0.992 151 S HN 0.415 nan 8.310 nan 0.000 0.469 152 H N 2.877 121.557 119.070 -0.651 0.000 2.616 152 H HA 0.702 5.257 4.556 -0.000 0.000 0.353 152 H C -0.413 174.628 175.328 -0.478 0.000 1.170 152 H CA -0.667 55.062 56.048 -0.533 0.000 1.212 152 H CB 1.392 30.847 29.762 -0.512 0.000 1.653 152 H HN 0.543 nan 8.280 nan 0.000 0.537 153 I N 2.596 122.969 120.570 -0.328 0.000 2.606 153 I HA 0.106 4.276 4.170 -0.000 0.000 0.275 153 I C -1.361 174.474 176.117 -0.469 0.000 1.220 153 I CA -0.292 60.787 61.300 -0.369 0.000 1.098 153 I CB 0.972 38.820 38.000 -0.254 0.000 1.321 153 I HN 0.521 nan 8.210 nan 0.000 0.468 154 D N 4.210 124.292 120.400 -0.530 0.000 2.654 154 D HA 0.700 5.340 4.640 -0.000 0.000 0.255 154 D C -1.314 174.541 176.300 -0.741 0.000 1.101 154 D CA -0.318 53.404 54.000 -0.464 0.000 1.116 154 D CB 2.757 43.481 40.800 -0.127 0.000 1.348 154 D HN 0.145 nan 8.370 nan 0.000 0.609 155 Y N -0.943 119.316 120.300 -0.070 0.000 2.750 155 Y HA 0.354 4.904 4.550 -0.000 0.000 0.335 155 Y C -1.218 174.759 175.900 0.129 0.000 1.252 155 Y CA -1.040 57.052 58.100 -0.013 0.000 1.064 155 Y CB 1.305 39.678 38.460 -0.144 0.000 1.321 155 Y HN 0.243 nan 8.280 nan 0.000 0.451 156 F N 2.191 122.267 119.950 0.211 0.000 2.622 156 F HA 0.552 5.079 4.527 -0.000 0.000 0.338 156 F C -0.635 175.252 175.800 0.145 0.000 1.334 156 F CA -0.605 57.487 58.000 0.154 0.000 1.179 156 F CB 0.296 39.361 39.000 0.109 0.000 1.471 156 F HN 0.346 nan 8.300 nan 0.000 0.576 157 R N 3.928 124.380 120.500 -0.080 0.000 2.724 157 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 157 R C -2.650 173.567 176.300 -0.137 0.000 1.481 157 R CA -1.739 54.324 56.100 -0.061 0.000 1.652 157 R CB 0.351 30.682 30.300 0.052 0.000 1.175 157 R HN 0.205 nan 8.270 nan 0.000 0.613 158 P HA 0.032 nan 4.420 nan 0.000 0.269 158 P C 0.582 177.821 177.300 -0.103 0.000 1.252 158 P CA 0.804 63.767 63.100 -0.230 0.000 0.780 158 P CB 1.159 32.663 31.700 -0.327 0.000 0.829 159 G N 2.916 111.677 108.800 -0.065 0.000 2.184 159 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.206 159 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.206 159 G C 1.133 176.015 174.900 -0.029 0.000 0.995 159 G CA 0.211 45.288 45.100 -0.039 0.000 0.651 159 G HN 0.512 nan 8.290 nan 0.000 0.511 160 S N -0.532 115.152 115.700 -0.026 0.000 2.537 160 S HA 0.227 4.697 4.470 -0.000 0.000 0.240 160 S C 1.185 175.766 174.600 -0.031 0.000 0.981 160 S CA 1.206 59.397 58.200 -0.015 0.000 0.948 160 S CB -0.270 62.942 63.200 0.019 0.000 0.759 160 S HN 0.488 nan 8.310 nan 0.000 0.531 167 K N 0.332 120.250 120.400 -0.802 0.000 2.074 167 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 167 K C 1.186 176.917 176.600 -1.449 0.000 1.048 167 K CA 1.805 57.238 56.287 -1.424 0.000 0.926 167 K CB -0.485 30.926 32.500 -1.815 0.000 0.713 167 K HN 0.373 nan 8.250 nan 0.000 0.444 168 E N 1.537 121.180 120.200 -0.928 0.000 2.085 168 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 168 E C 1.947 178.415 176.600 -0.220 0.000 0.994 168 E CA 1.193 57.335 56.400 -0.431 0.000 0.801 168 E CB -0.190 29.402 29.700 -0.180 0.000 0.743 168 E HN 0.358 nan 8.360 nan 0.000 0.453 169 E N 0.537 120.605 120.200 -0.218 0.000 2.401 169 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 169 E C 0.917 177.483 176.600 -0.056 0.000 1.023 169 E CA 0.703 57.041 56.400 -0.104 0.000 0.859 169 E CB -0.585 29.054 29.700 -0.103 0.000 0.780 169 E HN 0.182 nan 8.360 nan 0.000 0.523 170 G N 1.127 109.860 108.800 -0.111 0.000 2.414 170 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.236 170 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.236 170 G C 0.920 175.933 174.900 0.187 0.000 1.293 170 G CA 0.247 45.383 45.100 0.060 0.000 0.869 170 G HN 0.102 nan 8.290 nan 0.000 0.556 171 S N 1.818 117.668 115.700 0.250 0.000 2.368 171 S HA -0.198 4.271 4.470 -0.000 0.000 0.225 171 S C 1.973 176.796 174.600 0.372 0.000 1.030 171 S CA 1.545 59.948 58.200 0.339 0.000 0.999 171 S CB -0.375 63.073 63.200 0.414 0.000 0.844 171 S HN 0.632 nan 8.310 nan 0.000 0.459 172 F N 1.040 121.061 119.950 0.118 0.000 2.171 172 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 172 F C 1.702 177.425 175.800 -0.129 0.000 1.090 172 F CA 1.129 58.897 58.000 -0.387 0.000 1.293 172 F CB -0.822 37.929 39.000 -0.414 0.000 1.013 172 F HN 0.262 nan 8.300 nan 0.000 0.486 173 Y N 0.700 120.857 120.300 -0.239 0.000 2.130 173 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 173 Y C 3.123 178.869 175.900 -0.258 0.000 1.124 173 Y CA 1.915 59.816 58.100 -0.332 0.000 1.118 173 Y CB -1.152 37.207 38.460 -0.167 0.000 0.994 173 Y HN 0.159 nan 8.280 nan 0.000 0.497 174 S N -0.221 115.521 115.700 0.069 0.000 2.343 174 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 174 S C 2.088 176.710 174.600 0.038 0.000 1.033 174 S CA 1.567 59.786 58.200 0.031 0.000 1.014 174 S CB -1.035 62.228 63.200 0.104 0.000 0.915 174 S HN 0.370 nan 8.310 nan 0.000 0.435 175 L N 1.454 122.779 121.223 0.170 0.000 2.034 175 L HA 0.159 4.498 4.340 -0.000 0.000 0.203 175 L C 3.111 180.104 176.870 0.205 0.000 1.074 175 L CA 0.992 56.004 54.840 0.287 0.000 0.748 175 L CB -1.336 40.949 42.059 0.375 0.000 0.905 175 L HN 0.518 nan 8.230 nan 0.000 0.439 176 G N 0.482 109.366 108.800 0.141 0.000 2.547 176 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.221 176 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.221 176 G C 1.609 176.410 174.900 -0.165 0.000 1.140 176 G CA 1.239 46.340 45.100 0.002 0.000 0.760 176 G HN 0.405 nan 8.290 nan 0.000 0.583 177 I N -0.556 119.807 120.570 -0.346 0.000 2.423 177 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 177 I C 2.529 178.500 176.117 -0.244 0.000 1.151 177 I CA 1.176 62.260 61.300 -0.360 0.000 1.421 177 I CB -0.111 37.621 38.000 -0.447 0.000 1.079 177 I HN 0.194 nan 8.210 nan 0.000 0.431 178 H N 0.526 119.510 119.070 -0.143 0.000 2.270 178 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 178 H C 2.393 177.639 175.328 -0.135 0.000 1.077 178 H CA 2.335 58.294 56.048 -0.149 0.000 1.294 178 H CB -0.750 28.944 29.762 -0.114 0.000 1.371 178 H HN 0.455 nan 8.280 nan 0.000 0.491 179 T N -1.331 113.273 114.554 0.083 0.000 2.951 179 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 179 T C 2.091 176.815 174.700 0.040 0.000 1.073 179 T CA 1.108 63.239 62.100 0.050 0.000 1.134 179 T CB -0.156 68.744 68.868 0.054 0.000 0.884 179 T HN 0.194 nan 8.240 nan 0.000 0.479 180 M N 1.192 120.804 119.600 0.021 0.000 2.193 180 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 180 M C 2.092 178.372 176.300 -0.034 0.000 1.071 180 M CA 2.070 57.383 55.300 0.022 0.000 1.140 180 M CB -0.289 32.307 32.600 -0.007 0.000 1.369 180 M HN 0.218 nan 8.290 nan 0.000 0.423 181 D N 0.459 120.793 120.400 -0.111 0.000 2.087 181 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 181 D C 2.041 178.227 176.300 -0.191 0.000 0.993 181 D CA 2.380 56.292 54.000 -0.147 0.000 0.828 181 D CB -0.168 40.516 40.800 -0.194 0.000 0.968 181 D HN 0.502 nan 8.370 nan 0.000 0.448 182 R N -0.219 120.077 120.500 -0.340 0.000 2.105 182 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 182 R C 2.182 178.332 176.300 -0.250 0.000 1.135 182 R CA 1.349 57.082 56.100 -0.611 0.000 0.967 182 R CB -0.592 28.779 30.300 -1.550 0.000 0.861 182 R HN 0.255 nan 8.270 nan 0.000 0.442 183 M N 1.173 120.719 119.600 -0.091 0.000 2.132 183 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 183 M C 2.378 178.680 176.300 0.004 0.000 1.065 183 M CA 1.367 56.668 55.300 0.002 0.000 1.122 183 M CB -0.571 32.111 32.600 0.136 0.000 1.365 183 M HN 0.169 nan 8.290 nan 0.000 0.411 184 I N -0.590 120.019 120.570 0.065 0.000 2.614 184 I HA -0.209 3.960 4.170 -0.000 0.000 0.258 184 I C 2.528 178.676 176.117 0.052 0.000 1.189 184 I CA 0.917 62.296 61.300 0.132 0.000 1.462 184 I CB -0.371 37.687 38.000 0.097 0.000 1.092 184 I HN 0.291 nan 8.210 nan 0.000 0.442 185 S N 0.655 116.336 115.700 -0.031 0.000 2.461 185 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 185 S C 1.788 176.357 174.600 -0.052 0.000 1.005 185 S CA 0.724 58.899 58.200 -0.042 0.000 0.942 185 S CB 0.055 63.205 63.200 -0.084 0.000 0.776 185 S HN 0.351 nan 8.310 nan 0.000 0.514 186 L N -0.519 120.620 121.223 -0.142 0.000 2.286 186 L HA 0.472 4.812 4.340 -0.000 0.000 0.203 186 L C 1.352 178.022 176.870 -0.333 0.000 1.068 186 L CA 1.416 56.067 54.840 -0.314 0.000 0.811 186 L CB -0.403 41.316 42.059 -0.566 0.000 0.989 186 L HN 0.294 nan 8.230 nan 0.000 0.467 187 F N -0.866 119.064 119.950 -0.034 0.000 2.315 187 F HA 0.591 5.118 4.527 -0.000 0.000 0.284 187 F C 1.608 177.480 175.800 0.119 0.000 1.049 187 F CA 0.375 58.327 58.000 -0.079 0.000 1.323 187 F CB -0.855 37.863 39.000 -0.470 0.000 1.113 187 F HN 0.130 nan 8.300 nan 0.000 0.544 188 G N -0.317 108.748 108.800 0.441 0.000 2.295 188 G HA2 0.045 4.005 3.960 -0.000 0.000 0.155 188 G HA3 0.045 4.005 3.960 -0.000 0.000 0.155 188 G C -1.057 174.044 174.900 0.335 0.000 1.307 188 G CA -0.941 44.369 45.100 0.350 0.000 1.140 188 G HN 0.173 nan 8.290 nan 0.000 0.470 189 R N 2.123 122.716 120.500 0.155 0.000 2.255 189 R HA 0.583 4.923 4.340 -0.000 0.000 0.326 189 R C -2.163 173.955 176.300 -0.305 0.000 0.986 189 R CA -1.489 54.594 56.100 -0.028 0.000 0.847 189 R CB 1.461 31.755 30.300 -0.010 0.000 1.111 189 R HN 0.463 nan 8.270 nan 0.000 0.452 190 P HA 0.139 nan 4.420 nan 0.000 0.281 190 P C -0.633 176.459 177.300 -0.346 0.000 1.249 190 P CA -0.541 62.079 63.100 -0.800 0.000 0.810 190 P CB 1.070 32.315 31.700 -0.759 0.000 1.008 191 N N -0.356 118.182 118.700 -0.270 0.000 2.135 191 N HA -0.041 4.698 4.740 -0.000 0.000 0.186 191 N C 1.107 176.517 175.510 -0.167 0.000 1.027 191 N CA 1.329 54.279 53.050 -0.167 0.000 0.849 191 N CB -0.369 38.049 38.487 -0.115 0.000 1.002 191 N HN 0.523 nan 8.380 nan 0.000 0.425 192 T N -0.493 113.975 114.554 -0.143 0.000 2.838 192 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 192 T C -1.620 173.034 174.700 -0.076 0.000 1.113 192 T CA -0.659 61.352 62.100 -0.149 0.000 1.008 192 T CB 1.468 70.219 68.868 -0.196 0.000 1.259 192 T HN -0.218 nan 8.240 nan 0.000 0.520 193 V N 1.612 121.465 119.914 -0.101 0.000 2.851 193 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 193 V C -0.412 175.464 176.094 -0.363 0.000 1.129 193 V CA -0.849 61.351 62.300 -0.165 0.000 0.932 193 V CB 2.360 34.056 31.823 -0.211 0.000 1.024 193 V HN 1.071 nan 8.190 nan 0.000 0.426 194 T N 3.958 118.334 114.554 -0.298 0.000 2.795 194 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 194 T C -1.148 173.308 174.700 -0.407 0.000 0.980 194 T CA -0.148 61.792 62.100 -0.266 0.000 1.012 194 T CB 0.643 69.508 68.868 -0.006 0.000 0.936 194 T HN 0.411 nan 8.240 nan 0.000 0.457 195 Y N 1.367 121.649 120.300 -0.029 0.000 2.446 195 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 195 Y C 0.447 176.285 175.900 -0.102 0.000 1.055 195 Y CA -1.358 56.663 58.100 -0.131 0.000 1.101 195 Y CB 1.383 39.726 38.460 -0.196 0.000 1.221 195 Y HN 0.505 nan 8.280 nan 0.000 0.460 196 D N 2.798 123.227 120.400 0.048 0.000 2.823 196 D HA 0.192 4.831 4.640 -0.000 0.000 0.255 196 D C -1.479 174.867 176.300 0.076 0.000 1.257 196 D CA -0.077 53.968 54.000 0.075 0.000 0.803 196 D CB 0.166 41.047 40.800 0.136 0.000 1.384 196 D HN 0.300 nan 8.370 nan 0.000 0.541 197 I N 2.395 122.929 120.570 -0.060 0.000 2.385 197 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 197 I C 0.851 176.983 176.117 0.024 0.000 0.988 197 I CA -0.474 60.775 61.300 -0.085 0.000 1.265 197 I CB 1.024 38.751 38.000 -0.456 0.000 1.388 197 I HN 0.377 nan 8.210 nan 0.000 0.480 198 R N 3.335 123.921 120.500 0.144 0.000 2.888 198 R HA 0.349 4.689 4.340 -0.000 0.000 0.277 198 R C -1.474 174.907 176.300 0.134 0.000 0.981 198 R CA -0.918 55.244 56.100 0.103 0.000 0.841 198 R CB 1.196 31.522 30.300 0.042 0.000 1.405 198 R HN 0.518 nan 8.270 nan 0.000 0.472 199 N N 0.913 119.651 118.700 0.063 0.000 2.623 199 N HA 0.062 4.802 4.740 -0.000 0.000 0.256 199 N C -0.751 174.755 175.510 -0.006 0.000 1.045 199 N CA -0.350 52.730 53.050 0.049 0.000 0.863 199 N CB 1.030 39.539 38.487 0.036 0.000 1.182 199 N HN 0.669 nan 8.380 nan 0.000 0.523 200 N N 2.315 120.993 118.700 -0.036 0.000 2.635 200 N HA -0.132 4.607 4.740 -0.000 0.000 0.191 200 N C 0.714 176.200 175.510 -0.040 0.000 1.155 200 N CA 0.922 53.923 53.050 -0.082 0.000 0.927 200 N CB 0.301 38.706 38.487 -0.136 0.000 0.976 200 N HN 0.527 nan 8.380 nan 0.000 0.448 201 E N 0.233 120.419 120.200 -0.022 0.000 2.033 201 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 201 E C 0.350 176.939 176.600 -0.019 0.000 0.960 201 E CA 0.822 57.209 56.400 -0.022 0.000 0.842 201 E CB -0.175 29.509 29.700 -0.026 0.000 0.816 201 E HN 0.269 nan 8.360 nan 0.000 0.468 202 V N 0.364 120.269 119.914 -0.015 0.000 2.409 202 V HA 0.301 4.420 4.120 -0.000 0.000 0.291 202 V C 1.152 177.242 176.094 -0.007 0.000 1.020 202 V CA -0.673 61.620 62.300 -0.012 0.000 0.848 202 V CB 2.098 33.915 31.823 -0.011 0.000 0.990 202 V HN 0.121 nan 8.190 nan 0.000 0.430 203 E N 4.323 124.518 120.200 -0.008 0.000 2.170 203 E HA -0.242 4.108 4.350 -0.000 0.000 0.229 203 E C 1.274 177.875 176.600 0.002 0.000 1.074 203 E CA 2.509 58.907 56.400 -0.005 0.000 0.930 203 E CB -0.086 29.611 29.700 -0.005 0.000 0.806 203 E HN 1.058 nan 8.360 nan 0.000 0.478 204 G N -0.177 108.624 108.800 0.002 0.000 3.288 204 G HA2 0.539 4.499 3.960 -0.000 0.000 0.337 204 G HA3 0.539 4.499 3.960 -0.000 0.000 0.337 204 G C -0.718 174.184 174.900 0.004 0.000 1.142 204 G CA 0.377 45.480 45.100 0.005 0.000 1.304 204 G HN 0.365 nan 8.290 nan 0.000 0.475 205 A N 1.281 124.107 122.820 0.010 0.000 2.583 205 A HA 0.799 5.119 4.320 -0.000 0.000 0.289 205 A C -0.232 177.365 177.584 0.022 0.000 1.151 205 A CA -0.603 51.438 52.037 0.006 0.000 0.695 205 A CB 1.158 20.156 19.000 -0.003 0.000 1.290 205 A HN 1.226 nan 8.150 nan 0.000 0.419 206 V N 1.483 121.404 119.914 0.011 0.000 3.032 206 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 206 V C -0.108 176.030 176.094 0.073 0.000 1.097 206 V CA 0.490 62.808 62.300 0.030 0.000 1.191 206 V CB 0.467 32.289 31.823 -0.002 0.000 0.964 206 V HN 0.959 nan 8.190 nan 0.000 0.494 207 D N 5.687 126.178 120.400 0.151 0.000 2.417 207 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 207 D C -0.055 176.359 176.300 0.190 0.000 1.166 207 D CA -0.217 53.905 54.000 0.204 0.000 0.881 207 D CB 0.562 41.547 40.800 0.309 0.000 1.164 207 D HN 0.778 nan 8.370 nan 0.000 0.467 208 N N 2.130 120.928 118.700 0.163 0.000 2.433 208 N HA 0.073 4.813 4.740 -0.000 0.000 0.270 208 N C -1.240 174.461 175.510 0.317 0.000 1.354 208 N CA -0.649 52.443 53.050 0.069 0.000 0.889 208 N CB -0.085 38.259 38.487 -0.239 0.000 1.285 208 N HN 0.579 nan 8.380 nan 0.000 0.503 209 Y N 0.639 121.088 120.300 0.249 0.000 2.662 209 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 209 Y C -2.354 173.711 175.900 0.275 0.000 1.185 209 Y CA -1.597 56.614 58.100 0.186 0.000 1.074 209 Y CB 0.932 39.448 38.460 0.092 0.000 1.330 209 Y HN 0.075 nan 8.280 nan 0.000 0.458 210 F N 2.207 121.607 119.950 -0.916 0.000 2.714 210 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 210 F C -2.526 172.870 175.800 -0.674 0.000 1.104 210 F CA -1.069 56.569 58.000 -0.603 0.000 1.005 210 F CB 1.192 39.997 39.000 -0.325 0.000 1.268 210 F HN 0.483 nan 8.300 nan 0.000 0.449 211 D N 3.281 123.554 120.400 -0.213 0.000 2.421 211 D HA 0.492 5.132 4.640 -0.000 0.000 0.254 211 D C -1.602 174.690 176.300 -0.012 0.000 1.238 211 D CA -0.096 53.798 54.000 -0.176 0.000 0.919 211 D CB 2.394 43.135 40.800 -0.100 0.000 1.152 211 D HN 0.514 nan 8.370 nan 0.000 0.552 212 V N 2.721 122.669 119.914 0.057 0.000 2.378 212 V HA 0.604 4.724 4.120 -0.000 0.000 0.288 212 V C 0.868 176.973 176.094 0.017 0.000 1.016 212 V CA -0.712 61.607 62.300 0.032 0.000 0.840 212 V CB 1.695 33.591 31.823 0.121 0.000 0.994 212 V HN 0.521 nan 8.190 nan 0.000 0.431 213 G N 4.752 113.538 108.800 -0.023 0.000 2.367 213 G HA2 0.665 4.625 3.960 -0.000 0.000 0.314 213 G HA3 0.665 4.625 3.960 -0.000 0.000 0.314 213 G C -0.761 174.153 174.900 0.023 0.000 1.130 213 G CA -0.573 44.514 45.100 -0.022 0.000 0.864 213 G HN 0.642 nan 8.290 nan 0.000 0.486 214 L N 2.851 124.100 121.223 0.043 0.000 2.356 214 L HA 0.243 4.583 4.340 -0.000 0.000 0.264 214 L C -0.602 176.359 176.870 0.151 0.000 1.029 214 L CA -0.976 53.943 54.840 0.132 0.000 0.897 214 L CB 0.705 42.937 42.059 0.288 0.000 1.256 214 L HN 0.520 nan 8.230 nan 0.000 0.444 215 H N 1.949 121.028 119.070 0.015 0.000 3.086 215 H HA 0.066 4.622 4.556 -0.000 0.000 0.265 215 H C -0.554 174.762 175.328 -0.019 0.000 1.092 215 H CA 0.346 56.411 56.048 0.028 0.000 1.487 215 H CB -0.169 29.577 29.762 -0.026 0.000 1.514 215 H HN 0.338 nan 8.280 nan 0.000 0.497 216 Y N 2.978 123.282 120.300 0.007 0.000 2.903 216 Y HA 0.288 4.838 4.550 -0.000 0.000 0.387 216 Y C 1.432 177.317 175.900 -0.024 0.000 1.189 216 Y CA 0.349 58.436 58.100 -0.023 0.000 1.856 216 Y CB -0.044 38.358 38.460 -0.097 0.000 1.917 216 Y HN 1.047 nan 8.280 nan 0.000 0.448 217 G N 0.966 109.819 108.800 0.087 0.000 2.464 217 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 217 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 217 G C 0.413 175.352 174.900 0.065 0.000 1.186 217 G CA 0.049 45.182 45.100 0.054 0.000 1.010 217 G HN 0.445 nan 8.290 nan 0.000 0.585 218 N N -0.257 118.469 118.700 0.042 0.000 2.368 218 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 218 N C 1.895 177.425 175.510 0.033 0.000 1.076 218 N CA 0.950 54.026 53.050 0.042 0.000 0.889 218 N CB 0.188 38.689 38.487 0.023 0.000 1.040 218 N HN 0.596 nan 8.380 nan 0.000 0.463 219 Q N 0.318 120.127 119.800 0.015 0.000 2.019 219 Q HA 0.047 4.387 4.340 -0.000 0.000 0.195 219 Q C 0.363 176.344 176.000 -0.033 0.000 0.981 219 Q CA 0.112 55.909 55.803 -0.009 0.000 0.832 219 Q CB 0.066 28.789 28.738 -0.025 0.000 0.902 219 Q HN 0.213 nan 8.270 nan 0.000 0.461 220 L N 1.897 123.080 121.223 -0.067 0.000 2.426 220 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 220 L C -0.870 175.948 176.870 -0.085 0.000 1.169 220 L CA 0.877 55.631 54.840 -0.143 0.000 0.836 220 L CB 0.775 42.634 42.059 -0.333 0.000 1.112 220 L HN 0.118 nan 8.230 nan 0.000 0.465 221 K N 5.790 126.117 120.400 -0.121 0.000 2.761 221 K HA 0.312 4.632 4.320 -0.000 0.000 0.257 221 K C -1.542 175.010 176.600 -0.079 0.000 1.053 221 K CA -0.656 55.554 56.287 -0.128 0.000 1.035 221 K CB 0.935 33.301 32.500 -0.223 0.000 1.267 221 K HN 0.652 nan 8.250 nan 0.000 0.505 222 I N 2.724 123.290 120.570 -0.006 0.000 2.365 222 I HA 0.324 4.493 4.170 -0.000 0.000 0.291 222 I C -0.960 175.191 176.117 0.056 0.000 1.004 222 I CA 0.181 61.520 61.300 0.066 0.000 1.311 222 I CB 0.977 39.080 38.000 0.171 0.000 1.401 222 I HN 0.531 nan 8.210 nan 0.000 0.491 223 K N 7.919 128.341 120.400 0.036 0.000 2.274 223 K HA 0.539 4.859 4.320 -0.000 0.000 0.262 223 K C -1.749 174.834 176.600 -0.028 0.000 0.961 223 K CA -0.679 55.606 56.287 -0.004 0.000 0.833 223 K CB 0.978 33.457 32.500 -0.036 0.000 1.102 223 K HN 0.762 nan 8.250 nan 0.000 0.436 224 L N 4.396 125.616 121.223 -0.004 0.000 2.287 224 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 224 L C 0.031 176.776 176.870 -0.208 0.000 1.022 224 L CA -0.755 54.078 54.840 -0.011 0.000 0.814 224 L CB 1.209 43.410 42.059 0.236 0.000 1.217 224 L HN 0.413 nan 8.230 nan 0.000 0.420 225 K N 1.919 121.953 120.400 -0.610 0.000 2.375 225 K HA 0.729 5.048 4.320 -0.000 0.000 0.249 225 K C -1.204 174.682 176.600 -1.190 0.000 0.942 225 K CA -0.486 55.193 56.287 -1.014 0.000 0.806 225 K CB 2.538 34.352 32.500 -1.143 0.000 1.227 225 K HN 0.517 nan 8.250 nan 0.000 0.430 226 T N 2.298 116.017 114.554 -1.391 0.000 3.041 226 T HA 0.372 4.721 4.350 -0.000 0.000 0.321 226 T C -1.437 172.917 174.700 -0.578 0.000 1.184 226 T CA -0.839 60.706 62.100 -0.925 0.000 1.050 226 T CB 1.163 69.511 68.868 -0.868 0.000 1.159 226 T HN 0.560 nan 8.240 nan 0.000 0.469 227 N N 0.587 119.174 118.700 -0.189 0.000 2.371 227 N HA 0.197 4.937 4.740 -0.000 0.000 0.280 227 N C -0.504 175.121 175.510 0.192 0.000 1.084 227 N CA -0.452 52.687 53.050 0.147 0.000 0.892 227 N CB 1.479 40.088 38.487 0.203 0.000 1.653 227 N HN 0.717 nan 8.380 nan 0.000 0.480 228 H N 2.730 121.912 119.070 0.187 0.000 2.524 228 H HA 0.261 4.817 4.556 -0.000 0.000 0.280 228 H C -0.165 175.216 175.328 0.089 0.000 1.018 228 H CA 0.222 56.379 56.048 0.182 0.000 1.165 228 H CB 1.076 30.921 29.762 0.138 0.000 1.411 228 H HN 0.326 nan 8.280 nan 0.000 0.569 229 I N 1.779 122.479 120.570 0.216 0.000 2.698 229 I HA 0.169 4.339 4.170 -0.000 0.000 0.276 229 I C -0.465 175.860 176.117 0.347 0.000 1.166 229 I CA -0.287 61.109 61.300 0.160 0.000 1.101 229 I CB 1.261 39.318 38.000 0.096 0.000 1.305 229 I HN -0.190 nan 8.210 nan 0.000 0.526 230 V N 3.976 124.191 119.914 0.501 0.000 2.501 230 V HA 0.369 4.489 4.120 -0.000 0.000 0.277 230 V C 1.115 177.402 176.094 0.321 0.000 1.004 230 V CA -0.274 62.258 62.300 0.387 0.000 0.862 230 V CB 1.581 33.596 31.823 0.320 0.000 1.035 230 V HN 0.682 nan 8.190 nan 0.000 0.448 231 A N 3.752 126.634 122.820 0.103 0.000 2.015 231 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 231 A C 1.260 178.752 177.584 -0.154 0.000 1.163 231 A CA 1.235 53.067 52.037 -0.341 0.000 0.646 231 A CB 0.029 18.712 19.000 -0.529 0.000 0.806 231 A HN 0.509 nan 8.150 nan 0.000 0.448 232 K N 2.017 122.373 120.400 -0.074 0.000 2.530 232 K HA 0.247 4.567 4.320 -0.000 0.000 0.230 232 K C -1.380 175.181 176.600 -0.064 0.000 1.002 232 K CA -0.685 55.558 56.287 -0.073 0.000 1.014 232 K CB 0.185 32.628 32.500 -0.096 0.000 1.286 232 K HN 0.210 nan 8.250 nan 0.000 0.480 233 D N 2.418 122.818 120.400 0.001 0.000 2.515 233 D HA -0.137 4.502 4.640 -0.000 0.000 0.232 233 D C 0.405 176.704 176.300 -0.002 0.000 1.157 233 D CA 0.993 55.020 54.000 0.045 0.000 0.871 233 D CB 0.353 41.166 40.800 0.022 0.000 1.200 233 D HN 0.318 nan 8.370 nan 0.000 0.466 234 Y N 0.492 120.648 120.300 -0.241 0.000 2.378 234 Y HA 0.274 4.823 4.550 -0.000 0.000 0.351 234 Y C -1.456 174.095 175.900 -0.582 0.000 1.351 234 Y CA -1.909 55.944 58.100 -0.412 0.000 1.616 234 Y CB -0.682 37.280 38.460 -0.830 0.000 1.622 234 Y HN 0.195 nan 8.280 nan 0.000 0.568 235 P HA 0.214 nan 4.420 nan 0.000 0.276 235 P C 0.198 177.151 177.300 -0.579 0.000 1.261 235 P CA -0.337 62.133 63.100 -1.049 0.000 0.800 235 P CB 0.861 32.012 31.700 -0.915 0.000 1.066 236 R N 0.305 120.543 120.500 -0.436 0.000 2.115 236 R HA 0.192 4.531 4.340 -0.000 0.000 0.226 236 R C -0.342 175.673 176.300 -0.476 0.000 1.100 236 R CA 1.372 57.268 56.100 -0.340 0.000 0.980 236 R CB -0.341 29.875 30.300 -0.140 0.000 0.875 236 R HN 0.414 nan 8.270 nan 0.000 0.445 237 F N -0.778 119.051 119.950 -0.201 0.000 2.615 237 F HA 0.421 4.948 4.527 -0.000 0.000 0.312 237 F C -0.854 174.823 175.800 -0.206 0.000 1.119 237 F CA -1.161 56.763 58.000 -0.127 0.000 0.979 237 F CB 1.740 40.708 39.000 -0.053 0.000 1.266 237 F HN -0.307 nan 8.300 nan 0.000 0.444 238 I N 4.275 124.877 120.570 0.053 0.000 2.436 238 I HA 0.532 4.701 4.170 -0.000 0.000 0.289 238 I C -0.961 175.085 176.117 -0.117 0.000 1.010 238 I CA -0.819 60.410 61.300 -0.118 0.000 1.098 238 I CB 1.680 39.605 38.000 -0.124 0.000 1.266 238 I HN 0.215 nan 8.210 nan 0.000 0.434 239 V N 6.134 125.925 119.914 -0.205 0.000 2.462 239 V HA 0.373 4.492 4.120 -0.000 0.000 0.288 239 V C -0.493 175.503 176.094 -0.164 0.000 1.020 239 V CA -0.651 61.591 62.300 -0.096 0.000 0.857 239 V CB 1.699 33.582 31.823 0.101 0.000 1.013 239 V HN 0.582 nan 8.190 nan 0.000 0.431 240 H N 2.642 121.764 119.070 0.087 0.000 2.472 240 H HA 0.843 5.399 4.556 -0.000 0.000 0.338 240 H C 0.300 175.651 175.328 0.037 0.000 1.133 240 H CA -0.189 55.904 56.048 0.075 0.000 1.216 240 H CB 2.482 32.284 29.762 0.066 0.000 1.497 240 H HN 0.827 nan 8.280 nan 0.000 0.500 241 G N -0.311 108.595 108.800 0.178 0.000 2.695 241 G HA2 0.222 4.182 3.960 -0.000 0.000 0.290 241 G HA3 0.222 4.182 3.960 -0.000 0.000 0.290 241 G C 0.848 175.798 174.900 0.083 0.000 1.410 241 G CA -0.205 44.941 45.100 0.076 0.000 0.844 241 G HN 0.520 nan 8.290 nan 0.000 0.478 242 T N -1.526 113.053 114.554 0.041 0.000 2.848 242 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 242 T C 1.235 175.970 174.700 0.059 0.000 1.081 242 T CA 1.950 64.075 62.100 0.042 0.000 1.125 242 T CB -0.103 68.772 68.868 0.013 0.000 0.848 242 T HN 0.349 nan 8.240 nan 0.000 0.503 243 N N 0.848 119.587 118.700 0.066 0.000 2.210 243 N HA 0.387 5.127 4.740 -0.000 0.000 0.203 243 N C 0.799 176.412 175.510 0.172 0.000 1.175 243 N CA 0.614 53.706 53.050 0.070 0.000 0.894 243 N CB 1.546 40.069 38.487 0.060 0.000 1.041 243 N HN 0.675 nan 8.380 nan 0.000 0.506 244 G N -0.695 108.248 108.800 0.239 0.000 2.340 244 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 244 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 244 G C -1.592 173.510 174.900 0.337 0.000 1.291 244 G CA -0.329 45.003 45.100 0.387 0.000 0.841 244 G HN 0.004 nan 8.290 nan 0.000 0.500 245 S N -1.426 114.510 115.700 0.393 0.000 2.745 245 S HA 0.881 5.351 4.470 -0.000 0.000 0.306 245 S C -1.787 173.034 174.600 0.369 0.000 1.137 245 S CA -0.493 57.914 58.200 0.346 0.000 0.900 245 S CB 2.114 65.561 63.200 0.410 0.000 1.176 245 S HN 1.291 nan 8.310 nan 0.000 0.520 246 F N 1.410 121.403 119.950 0.070 0.000 2.722 246 F HA 0.563 5.090 4.527 -0.000 0.000 0.336 246 F C -2.100 173.721 175.800 0.035 0.000 1.216 246 F CA -0.730 57.313 58.000 0.072 0.000 1.065 246 F CB 0.465 39.471 39.000 0.009 0.000 1.325 246 F HN 0.456 nan 8.300 nan 0.000 0.524 247 I N 6.337 126.683 120.570 -0.373 0.000 2.406 247 I HA 0.415 4.584 4.170 -0.000 0.000 0.290 247 I C -0.717 175.128 176.117 -0.454 0.000 0.999 247 I CA -0.931 60.169 61.300 -0.333 0.000 1.124 247 I CB 1.897 39.867 38.000 -0.050 0.000 1.289 247 I HN 0.385 nan 8.210 nan 0.000 0.441 248 K N 6.332 126.477 120.400 -0.424 0.000 2.376 248 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 248 K C -1.704 174.807 176.600 -0.147 0.000 0.939 248 K CA -0.577 55.566 56.287 -0.240 0.000 0.809 248 K CB 1.691 34.059 32.500 -0.219 0.000 1.121 248 K HN 0.347 nan 8.250 nan 0.000 0.425 249 Y N 0.160 120.441 120.300 -0.031 0.000 2.496 249 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 249 Y C 0.740 176.508 175.900 -0.219 0.000 1.140 249 Y CA 0.209 58.264 58.100 -0.075 0.000 1.166 249 Y CB 2.036 40.511 38.460 0.025 0.000 1.249 249 Y HN 0.858 nan 8.280 nan 0.000 0.479 250 G N 1.988 110.601 108.800 -0.311 0.000 2.981 250 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 250 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 250 G C -0.638 174.125 174.900 -0.229 0.000 1.068 250 G CA -0.406 44.340 45.100 -0.590 0.000 0.806 250 G HN 0.786 nan 8.290 nan 0.000 0.568 251 E N 1.582 121.673 120.200 -0.182 0.000 2.312 251 E HA 0.534 4.883 4.350 -0.000 0.000 0.259 251 E C 0.181 176.767 176.600 -0.024 0.000 1.122 251 E CA -0.723 55.635 56.400 -0.071 0.000 0.922 251 E CB 1.229 30.881 29.700 -0.080 0.000 1.109 251 E HN 0.515 nan 8.360 nan 0.000 0.442 252 D N 0.593 121.002 120.400 0.014 0.000 2.488 252 D HA -0.103 4.537 4.640 -0.000 0.000 0.238 252 D C 0.302 176.587 176.300 -0.024 0.000 1.138 252 D CA 0.182 54.180 54.000 -0.004 0.000 0.873 252 D CB 1.033 41.824 40.800 -0.016 0.000 1.183 252 D HN 0.403 nan 8.370 nan 0.000 0.458 253 Q N 2.510 122.274 119.800 -0.059 0.000 2.392 253 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 253 Q C 1.761 177.696 176.000 -0.109 0.000 0.917 253 Q CA 0.338 56.104 55.803 -0.061 0.000 0.939 253 Q CB 0.148 28.853 28.738 -0.056 0.000 1.063 253 Q HN 0.641 nan 8.270 nan 0.000 0.516 254 Q N 0.977 120.652 119.800 -0.208 0.000 2.082 254 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 254 Q C 1.917 178.032 176.000 0.193 0.000 1.002 254 Q CA 1.777 57.466 55.803 -0.191 0.000 0.868 254 Q CB -0.148 28.507 28.738 -0.138 0.000 0.931 254 Q HN 0.456 nan 8.270 nan 0.000 0.414 255 E N 0.484 120.849 120.200 0.275 0.000 2.038 255 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 255 E C 1.788 178.546 176.600 0.263 0.000 1.000 255 E CA 1.163 57.790 56.400 0.378 0.000 0.803 255 E CB 0.021 29.896 29.700 0.291 0.000 0.750 255 E HN 0.352 nan 8.360 nan 0.000 0.448 256 N N 1.202 120.000 118.700 0.164 0.000 2.205 256 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 256 N C 1.370 176.955 175.510 0.125 0.000 1.015 256 N CA 1.242 54.368 53.050 0.127 0.000 0.862 256 N CB -0.338 38.200 38.487 0.086 0.000 0.986 256 N HN 0.297 nan 8.380 nan 0.000 0.429 257 D N 0.600 121.073 120.400 0.122 0.000 2.097 257 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 257 D C 2.073 178.508 176.300 0.225 0.000 0.984 257 D CA 0.439 54.536 54.000 0.162 0.000 0.826 257 D CB -0.111 40.776 40.800 0.145 0.000 0.973 257 D HN 0.051 nan 8.370 nan 0.000 0.460 258 L N 1.401 122.796 121.223 0.287 0.000 1.971 258 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 258 L C 2.137 179.085 176.870 0.129 0.000 1.072 258 L CA 1.731 56.705 54.840 0.222 0.000 0.758 258 L CB -0.898 41.328 42.059 0.278 0.000 0.889 258 L HN -0.005 nan 8.230 nan 0.000 0.433 259 K N -0.852 119.631 120.400 0.139 0.000 2.515 259 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 259 K C 1.863 178.512 176.600 0.082 0.000 1.038 259 K CA 0.758 57.103 56.287 0.097 0.000 0.967 259 K CB -0.177 32.393 32.500 0.116 0.000 0.780 259 K HN 0.335 nan 8.250 nan 0.000 0.483 260 A N 0.358 123.234 122.820 0.094 0.000 1.956 260 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 260 A C 1.618 179.241 177.584 0.065 0.000 1.188 260 A CA 1.038 53.123 52.037 0.079 0.000 0.675 260 A CB 0.130 19.183 19.000 0.089 0.000 0.845 260 A HN 0.345 nan 8.150 nan 0.000 0.455 261 G N -1.330 107.512 108.800 0.069 0.000 2.200 261 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.145 261 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.145 261 G C -0.236 174.695 174.900 0.051 0.000 1.021 261 G CA -0.084 45.043 45.100 0.046 0.000 0.720 261 G HN 0.290 nan 8.290 nan 0.000 0.494 262 I N 2.418 123.046 120.570 0.097 0.000 2.297 262 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 262 I C 0.570 176.743 176.117 0.094 0.000 1.033 262 I CA -0.788 60.587 61.300 0.124 0.000 1.253 262 I CB 0.636 38.764 38.000 0.212 0.000 1.396 262 I HN -0.036 nan 8.210 nan 0.000 0.476 263 M N 8.213 127.774 119.600 -0.065 0.000 2.255 263 M HA 0.278 4.758 4.480 -0.000 0.000 0.336 263 M C -1.165 174.751 176.300 -0.641 0.000 1.135 263 M CA -2.271 52.857 55.300 -0.287 0.000 1.145 263 M CB 0.500 32.969 32.600 -0.217 0.000 1.473 263 M HN 0.139 nan 8.290 nan 0.000 0.462 264 P HA -0.235 nan 4.420 nan 0.000 0.214 264 P C 0.888 177.807 177.300 -0.635 0.000 1.169 264 P CA 1.848 63.960 63.100 -1.647 0.000 0.908 264 P CB -0.114 30.891 31.700 -1.159 0.000 0.791 265 E N 0.257 120.242 120.200 -0.359 0.000 2.339 265 E HA -0.149 4.200 4.350 -0.000 0.000 0.201 265 E C 0.693 177.243 176.600 -0.084 0.000 1.015 265 E CA 0.769 57.075 56.400 -0.155 0.000 0.841 265 E CB -0.809 28.822 29.700 -0.116 0.000 0.754 265 E HN 0.291 nan 8.360 nan 0.000 0.508 266 S N 0.326 115.970 115.700 -0.092 0.000 2.608 266 S HA 0.463 4.933 4.470 -0.000 0.000 0.261 266 S C 0.344 174.989 174.600 0.074 0.000 1.314 266 S CA -0.630 57.571 58.200 0.003 0.000 0.992 266 S CB 1.287 64.501 63.200 0.024 0.000 0.935 266 S HN 0.373 nan 8.310 nan 0.000 0.564 267 A N 0.181 123.047 122.820 0.077 0.000 2.340 267 A HA 0.644 4.964 4.320 -0.000 0.000 0.268 267 A C 1.395 179.051 177.584 0.121 0.000 1.100 267 A CA -0.142 51.950 52.037 0.092 0.000 0.803 267 A CB -0.757 18.280 19.000 0.062 0.000 1.043 267 A HN 2.392 nan 8.150 nan 0.000 0.488 268 G N 0.294 109.168 108.800 0.123 0.000 2.212 268 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.266 268 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.266 268 G C 0.198 175.175 174.900 0.128 0.000 0.978 268 G CA 0.475 45.640 45.100 0.108 0.000 0.632 268 G HN 1.567 nan 8.290 nan 0.000 0.537 269 F N 1.809 121.785 119.950 0.042 0.000 2.578 269 F HA 0.408 4.935 4.527 -0.000 0.000 0.381 269 F C 1.502 177.337 175.800 0.057 0.000 1.069 269 F CA 1.279 59.307 58.000 0.046 0.000 1.231 269 F CB 0.550 39.571 39.000 0.035 0.000 1.086 269 F HN 1.150 nan 8.300 nan 0.000 0.564 270 G N 3.541 111.885 108.800 -0.761 0.000 2.162 270 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 270 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 270 G C 0.161 174.961 174.900 -0.166 0.000 0.976 270 G CA 0.165 44.943 45.100 -0.537 0.000 0.655 270 G HN 0.690 nan 8.290 nan 0.000 0.533 271 E N 0.582 120.739 120.200 -0.071 0.000 2.313 271 E HA 0.363 4.712 4.350 -0.000 0.000 0.276 271 E C -0.419 176.211 176.600 0.049 0.000 1.031 271 E CA -0.451 55.965 56.400 0.026 0.000 0.857 271 E CB 0.742 30.476 29.700 0.056 0.000 1.040 271 E HN 0.253 nan 8.360 nan 0.000 0.408 272 D N 0.801 121.276 120.400 0.125 0.000 2.253 272 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 272 D C -0.857 175.532 176.300 0.148 0.000 1.049 272 D CA -0.293 53.811 54.000 0.174 0.000 0.929 272 D CB 1.077 42.033 40.800 0.260 0.000 1.176 272 D HN 0.115 nan 8.370 nan 0.000 0.437 273 S N 3.169 118.916 115.700 0.079 0.000 2.565 273 S HA 0.188 4.657 4.470 -0.000 0.000 0.276 273 S C -1.661 172.665 174.600 -0.457 0.000 1.326 273 S CA -0.950 57.174 58.200 -0.126 0.000 1.045 273 S CB 1.410 64.523 63.200 -0.145 0.000 0.918 273 S HN 0.442 nan 8.310 nan 0.000 0.505 274 P HA -0.130 nan 4.420 nan 0.000 0.218 274 P C 1.557 178.386 177.300 -0.784 0.000 1.148 274 P CA 0.854 63.041 63.100 -1.521 0.000 0.822 274 P CB 0.019 31.243 31.700 -0.793 0.000 0.784 275 M N -2.028 117.244 119.600 -0.546 0.000 2.255 275 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 275 M C 0.609 176.629 176.300 -0.468 0.000 1.071 275 M CA 1.970 56.958 55.300 -0.520 0.000 1.074 275 M CB -0.220 31.966 32.600 -0.690 0.000 1.384 275 M HN -0.042 nan 8.290 nan 0.000 0.415 276 Y N -1.703 118.530 120.300 -0.111 0.000 2.467 276 Y HA 0.208 4.758 4.550 -0.000 0.000 0.250 276 Y C -0.237 175.760 175.900 0.161 0.000 1.155 276 Y CA -1.214 56.906 58.100 0.033 0.000 1.249 276 Y CB -0.474 38.024 38.460 0.062 0.000 1.146 276 Y HN 0.004 nan 8.280 nan 0.000 0.524 277 Y N 1.214 121.614 120.300 0.166 0.000 2.805 277 Y HA 0.222 4.772 4.550 -0.000 0.000 0.337 277 Y C 1.393 177.392 175.900 0.165 0.000 1.252 277 Y CA -0.139 58.055 58.100 0.156 0.000 1.515 277 Y CB 0.053 38.583 38.460 0.117 0.000 1.305 277 Y HN 0.130 nan 8.280 nan 0.000 0.600 278 G N 3.291 112.300 108.800 0.348 0.000 2.527 278 G HA2 0.398 4.358 3.960 -0.000 0.000 0.248 278 G HA3 0.398 4.358 3.960 -0.000 0.000 0.248 278 G C -0.426 174.647 174.900 0.289 0.000 1.231 278 G CA -0.618 44.578 45.100 0.159 0.000 0.838 278 G HN 0.442 nan 8.290 nan 0.000 0.570 279 I N 0.624 121.277 120.570 0.139 0.000 2.460 279 I HA 0.584 4.754 4.170 -0.000 0.000 0.298 279 I C 0.303 176.662 176.117 0.403 0.000 0.989 279 I CA -0.918 60.535 61.300 0.255 0.000 1.173 279 I CB 1.454 39.558 38.000 0.173 0.000 1.338 279 I HN 0.553 nan 8.210 nan 0.000 0.456 280 A N 6.266 129.373 122.820 0.478 0.000 2.375 280 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 280 A C -0.589 177.311 177.584 0.527 0.000 1.066 280 A CA -0.729 51.659 52.037 0.586 0.000 0.722 280 A CB 1.365 20.762 19.000 0.662 0.000 1.206 280 A HN 0.682 nan 8.150 nan 0.000 0.435 281 K N 2.584 123.287 120.400 0.505 0.000 2.307 281 K HA 0.625 4.945 4.320 -0.000 0.000 0.263 281 K C -1.801 175.208 176.600 0.682 0.000 0.973 281 K CA -0.427 56.153 56.287 0.489 0.000 0.846 281 K CB 1.001 33.704 32.500 0.339 0.000 1.100 281 K HN 0.824 nan 8.250 nan 0.000 0.438 282 Y N 0.515 121.094 120.300 0.465 0.000 2.592 282 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 282 Y C -1.584 174.252 175.900 -0.107 0.000 1.136 282 Y CA -1.472 56.784 58.100 0.260 0.000 1.042 282 Y CB 0.677 39.311 38.460 0.291 0.000 1.325 282 Y HN 0.516 nan 8.280 nan 0.000 0.457 283 R N 1.684 121.822 120.500 -0.604 0.000 2.312 283 R HA 0.566 4.906 4.340 -0.000 0.000 0.311 283 R C -0.452 175.658 176.300 -0.316 0.000 1.004 283 R CA -0.679 54.897 56.100 -0.874 0.000 0.902 283 R CB 0.767 30.253 30.300 -1.358 0.000 1.073 283 R HN 0.824 nan 8.270 nan 0.000 0.457 284 N N 2.781 121.318 118.700 -0.272 0.000 2.381 284 N HA 0.116 4.855 4.740 -0.000 0.000 0.289 284 N C 0.678 176.136 175.510 -0.088 0.000 1.288 284 N CA -0.110 52.898 53.050 -0.070 0.000 0.960 284 N CB -0.028 38.419 38.487 -0.066 0.000 1.116 284 N HN 0.616 nan 8.380 nan 0.000 0.557 285 A N -0.933 121.863 122.820 -0.040 0.000 1.968 285 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 285 A C 1.791 179.342 177.584 -0.056 0.000 1.169 285 A CA 0.836 52.849 52.037 -0.041 0.000 0.638 285 A CB -0.808 18.181 19.000 -0.018 0.000 0.812 285 A HN 0.700 nan 8.150 nan 0.000 0.446 286 N N -0.854 117.809 118.700 -0.062 0.000 2.381 286 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 286 N C 1.339 176.803 175.510 -0.077 0.000 1.025 286 N CA 1.421 54.437 53.050 -0.058 0.000 0.888 286 N CB 0.129 38.585 38.487 -0.051 0.000 0.965 286 N HN 0.663 nan 8.380 nan 0.000 0.438 287 G N 0.472 109.193 108.800 -0.132 0.000 2.253 287 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 287 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 287 G C -0.377 174.375 174.900 -0.247 0.000 0.997 287 G CA -0.144 44.851 45.100 -0.175 0.000 0.640 287 G HN 0.270 nan 8.290 nan 0.000 0.496 288 D N 0.011 120.300 120.400 -0.184 0.000 2.423 288 D HA 0.279 4.918 4.640 -0.000 0.000 0.238 288 D C 0.023 176.155 176.300 -0.281 0.000 1.142 288 D CA 0.404 54.319 54.000 -0.143 0.000 0.884 288 D CB 0.526 41.270 40.800 -0.092 0.000 1.199 288 D HN 0.333 nan 8.370 nan 0.000 0.438 289 W N 0.948 122.191 121.300 -0.094 0.000 2.390 289 W HA 0.451 5.111 4.660 -0.000 0.000 0.312 289 W C 0.016 176.424 176.519 -0.185 0.000 1.123 289 W CA -0.566 56.703 57.345 -0.126 0.000 1.202 289 W CB 0.788 30.211 29.460 -0.062 0.000 1.251 289 W HN 0.090 nan 8.180 nan 0.000 0.511 290 I N 2.815 123.324 120.570 -0.102 0.000 2.436 290 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 290 I C -0.516 175.576 176.117 -0.043 0.000 1.010 290 I CA -0.808 60.370 61.300 -0.203 0.000 1.098 290 I CB 1.943 39.608 38.000 -0.558 0.000 1.266 290 I HN 0.322 nan 8.210 nan 0.000 0.434 291 E N 7.662 127.900 120.200 0.063 0.000 2.191 291 E HA 0.586 4.936 4.350 -0.000 0.000 0.263 291 E C -1.369 175.310 176.600 0.132 0.000 0.881 291 E CA -0.707 55.779 56.400 0.144 0.000 0.757 291 E CB 1.200 30.974 29.700 0.123 0.000 1.147 291 E HN 0.578 nan 8.360 nan 0.000 0.414 292 K N 2.541 123.054 120.400 0.187 0.000 2.548 292 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 292 K C -0.810 175.909 176.600 0.198 0.000 1.006 292 K CA -1.056 55.324 56.287 0.155 0.000 0.892 292 K CB 1.467 34.037 32.500 0.117 0.000 1.499 292 K HN 0.331 nan 8.250 nan 0.000 0.433 293 Q N 0.338 120.241 119.800 0.173 0.000 2.221 293 Q HA 0.436 4.776 4.340 -0.000 0.000 0.242 293 Q C -0.856 175.246 176.000 0.171 0.000 0.940 293 Q CA -0.891 55.041 55.803 0.216 0.000 0.896 293 Q CB 1.113 29.996 28.738 0.242 0.000 1.226 293 Q HN 0.380 nan 8.270 nan 0.000 0.463 294 I N 1.676 122.366 120.570 0.200 0.000 2.439 294 I HA 0.137 4.307 4.170 -0.000 0.000 0.283 294 I C -0.318 175.732 176.117 -0.113 0.000 1.023 294 I CA -0.667 60.678 61.300 0.075 0.000 1.100 294 I CB 1.336 39.427 38.000 0.151 0.000 1.238 294 I HN 0.243 nan 8.210 nan 0.000 0.445 295 K N 4.151 124.337 120.400 -0.358 0.000 2.491 295 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 295 K C -0.407 175.946 176.600 -0.412 0.000 1.026 295 K CA 0.344 56.159 56.287 -0.787 0.000 1.070 295 K CB 0.305 32.510 32.500 -0.493 0.000 0.887 295 K HN 0.605 nan 8.250 nan 0.000 0.481 296 T N 7.789 122.123 114.554 -0.366 0.000 2.779 296 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 296 T C -2.174 172.509 174.700 -0.028 0.000 0.938 296 T CA -1.137 60.944 62.100 -0.031 0.000 1.119 296 T CB 0.691 69.654 68.868 0.158 0.000 0.891 296 T HN 0.370 nan 8.240 nan 0.000 0.526 297 P HA 0.081 nan 4.420 nan 0.000 0.267 297 P C -0.154 177.159 177.300 0.021 0.000 1.200 297 P CA -0.713 62.380 63.100 -0.013 0.000 0.772 297 P CB 0.390 32.077 31.700 -0.021 0.000 0.855 298 L N 2.889 124.128 121.223 0.028 0.000 2.513 298 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 298 L C 0.678 177.574 176.870 0.042 0.000 1.187 298 L CA 0.581 55.445 54.840 0.039 0.000 0.895 298 L CB -0.442 41.648 42.059 0.052 0.000 1.147 298 L HN 0.436 nan 8.230 nan 0.000 0.483 299 G N 3.873 112.679 108.800 0.010 0.000 2.393 299 G HA2 0.255 4.215 3.960 -0.000 0.000 0.311 299 G HA3 0.255 4.215 3.960 -0.000 0.000 0.311 299 G C -0.773 174.114 174.900 -0.022 0.000 1.067 299 G CA -0.361 44.726 45.100 -0.021 0.000 1.000 299 G HN 0.670 nan 8.290 nan 0.000 0.422 300 D N 2.678 123.103 120.400 0.041 0.000 2.477 300 D HA 0.166 4.805 4.640 -0.000 0.000 0.239 300 D C 0.513 176.819 176.300 0.011 0.000 1.102 300 D CA -0.720 53.324 54.000 0.073 0.000 0.901 300 D CB 0.558 41.387 40.800 0.047 0.000 1.026 300 D HN 0.312 nan 8.370 nan 0.000 0.515 301 Y N 1.857 122.127 120.300 -0.049 0.000 2.241 301 Y HA -0.080 4.470 4.550 -0.000 0.000 0.286 301 Y C 2.486 178.228 175.900 -0.263 0.000 1.166 301 Y CA 1.407 59.372 58.100 -0.226 0.000 1.203 301 Y CB -0.689 37.428 38.460 -0.572 0.000 0.977 301 Y HN 0.515 nan 8.280 nan 0.000 0.529 302 G N -0.398 108.328 108.800 -0.122 0.000 2.479 302 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 302 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 302 G C 1.787 176.748 174.900 0.101 0.000 1.115 302 G CA 0.514 45.716 45.100 0.170 0.000 0.757 302 G HN 0.335 nan 8.290 nan 0.000 0.560 303 R N -1.009 119.346 120.500 -0.243 0.000 2.249 303 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 303 R C 2.022 178.055 176.300 -0.446 0.000 1.121 303 R CA 0.822 56.590 56.100 -0.552 0.000 0.997 303 R CB -0.372 29.200 30.300 -1.213 0.000 0.867 303 R HN 0.492 nan 8.270 nan 0.000 0.465 304 F N 0.135 119.930 119.950 -0.259 0.000 2.051 304 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 304 F C 1.622 177.468 175.800 0.076 0.000 1.122 304 F CA 1.491 59.560 58.000 0.115 0.000 1.201 304 F CB -0.350 38.713 39.000 0.105 0.000 0.978 304 F HN -0.093 nan 8.300 nan 0.000 0.472 305 Y N 1.264 121.807 120.300 0.405 0.000 2.151 305 Y HA -0.307 4.242 4.550 -0.000 0.000 0.284 305 Y C 2.455 178.396 175.900 0.068 0.000 1.166 305 Y CA 1.854 60.118 58.100 0.273 0.000 1.163 305 Y CB -1.073 37.560 38.460 0.289 0.000 0.974 305 Y HN 0.155 nan 8.280 nan 0.000 0.511 306 D N 0.146 120.651 120.400 0.175 0.000 2.203 306 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 306 D C 1.186 177.489 176.300 0.006 0.000 0.997 306 D CA 1.265 55.306 54.000 0.068 0.000 0.863 306 D CB -0.414 40.392 40.800 0.010 0.000 0.928 306 D HN 0.322 nan 8.370 nan 0.000 0.458 319 L N 3.344 124.517 121.223 -0.082 0.000 1.973 319 L HA 0.115 4.454 4.340 -0.000 0.000 0.208 319 L C 0.198 177.043 176.870 -0.043 0.000 1.073 319 L CA 1.737 56.535 54.840 -0.071 0.000 0.746 319 L CB 0.043 42.023 42.059 -0.131 0.000 0.891 319 L HN 0.433 nan 8.230 nan 0.000 0.433 320 V N 2.781 122.676 119.914 -0.031 0.000 2.341 320 V HA 0.034 4.154 4.120 -0.000 0.000 0.248 320 V C 0.679 176.773 176.094 -0.001 0.000 1.107 320 V CA -0.422 61.880 62.300 0.002 0.000 1.069 320 V CB -1.212 30.647 31.823 0.060 0.000 1.177 320 V HN 0.314 nan 8.190 nan 0.000 0.492 321 K N 2.907 123.303 120.400 -0.007 0.000 2.542 321 K HA -0.054 4.266 4.320 -0.000 0.000 0.276 321 K C 0.623 177.223 176.600 0.001 0.000 0.963 321 K CA 0.167 56.453 56.287 -0.002 0.000 0.975 321 K CB 0.529 33.030 32.500 0.000 0.000 0.901 321 K HN 0.547 nan 8.250 nan 0.000 0.506 322 D N 1.851 122.252 120.400 0.003 0.000 2.084 322 D HA -0.133 4.506 4.640 -0.000 0.000 0.196 322 D C 1.405 177.706 176.300 0.001 0.000 0.985 322 D CA 1.425 55.427 54.000 0.003 0.000 0.826 322 D CB 0.101 40.903 40.800 0.004 0.000 0.978 322 D HN 0.541 nan 8.370 nan 0.000 0.456 323 E N 0.882 121.085 120.200 0.005 0.000 2.038 323 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 323 E C 2.017 178.621 176.600 0.006 0.000 1.000 323 E CA 1.094 57.498 56.400 0.008 0.000 0.803 323 E CB -0.239 29.468 29.700 0.013 0.000 0.750 323 E HN 0.439 nan 8.360 nan 0.000 0.448 324 E N 0.835 121.038 120.200 0.006 0.000 2.097 324 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 324 E C 2.123 178.714 176.600 -0.016 0.000 1.000 324 E CA 1.091 57.492 56.400 0.001 0.000 0.804 324 E CB -0.233 29.463 29.700 -0.006 0.000 0.740 324 E HN 0.268 nan 8.360 nan 0.000 0.454 325 A N 1.239 124.048 122.820 -0.018 0.000 1.855 325 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 325 A C 2.479 180.043 177.584 -0.033 0.000 1.191 325 A CA 1.418 53.437 52.037 -0.030 0.000 0.613 325 A CB -0.916 18.073 19.000 -0.017 0.000 0.829 325 A HN 0.208 nan 8.150 nan 0.000 0.442 326 V N 0.060 119.963 119.914 -0.018 0.000 2.295 326 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 326 V C 2.485 178.572 176.094 -0.012 0.000 1.049 326 V CA 3.182 65.474 62.300 -0.014 0.000 1.024 326 V CB -1.057 30.765 31.823 -0.002 0.000 0.648 326 V HN 0.640 nan 8.190 nan 0.000 0.447 327 T N 0.744 115.298 114.554 -0.001 0.000 2.720 327 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 327 T C 1.904 176.602 174.700 -0.003 0.000 1.037 327 T CA 1.742 63.851 62.100 0.014 0.000 1.144 327 T CB -0.605 68.276 68.868 0.021 0.000 0.864 327 T HN 0.550 nan 8.240 nan 0.000 0.444 328 N N 1.230 119.909 118.700 -0.035 0.000 2.018 328 N HA -0.125 4.615 4.740 -0.000 0.000 0.196 328 N C 1.755 177.189 175.510 -0.128 0.000 1.043 328 N CA 1.387 54.388 53.050 -0.081 0.000 0.856 328 N CB -0.245 38.178 38.487 -0.107 0.000 1.042 328 N HN 0.258 nan 8.380 nan 0.000 0.423 329 I N 1.358 121.854 120.570 -0.125 0.000 2.493 329 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 329 I C 2.308 178.355 176.117 -0.117 0.000 1.160 329 I CA 0.712 61.915 61.300 -0.161 0.000 1.445 329 I CB -1.414 36.515 38.000 -0.118 0.000 1.086 329 I HN 0.317 nan 8.210 nan 0.000 0.433 330 E N 1.788 121.960 120.200 -0.046 0.000 2.023 330 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 330 E C 2.390 178.989 176.600 -0.002 0.000 1.003 330 E CA 1.564 57.964 56.400 -0.000 0.000 0.809 330 E CB -0.024 29.720 29.700 0.073 0.000 0.755 330 E HN 0.426 nan 8.360 nan 0.000 0.449 331 I N 1.190 121.798 120.570 0.064 0.000 2.208 331 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 331 I C 2.469 178.654 176.117 0.113 0.000 1.097 331 I CA 0.552 61.960 61.300 0.180 0.000 1.363 331 I CB -0.325 37.816 38.000 0.235 0.000 1.051 331 I HN 0.284 nan 8.210 nan 0.000 0.413 332 L N 0.661 121.814 121.223 -0.116 0.000 2.013 332 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 332 L C 2.521 179.350 176.870 -0.068 0.000 1.073 332 L CA 2.015 56.635 54.840 -0.366 0.000 0.753 332 L CB -1.215 40.328 42.059 -0.860 0.000 0.890 332 L HN 0.412 nan 8.230 nan 0.000 0.432 333 E N 0.278 120.439 120.200 -0.065 0.000 2.006 333 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 333 E C 1.532 178.109 176.600 -0.040 0.000 0.993 333 E CA 1.257 57.685 56.400 0.046 0.000 0.808 333 E CB 0.032 29.723 29.700 -0.016 0.000 0.764 333 E HN 0.456 nan 8.360 nan 0.000 0.449 334 N N -0.263 118.298 118.700 -0.232 0.000 2.696 334 N HA -0.068 4.671 4.740 -0.000 0.000 0.196 334 N C 1.051 176.181 175.510 -0.635 0.000 1.220 334 N CA 0.727 53.466 53.050 -0.518 0.000 0.940 334 N CB 0.012 37.761 38.487 -1.229 0.000 0.999 334 N HN 0.227 nan 8.380 nan 0.000 0.447 335 G N -1.589 106.805 108.800 -0.676 0.000 2.744 335 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.211 335 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.211 335 G C 0.654 175.037 174.900 -0.862 0.000 1.146 335 G CA -0.093 44.087 45.100 -1.533 0.000 0.787 335 G HN 0.255 nan 8.290 nan 0.000 0.534 336 F N 0.720 120.479 119.950 -0.318 0.000 2.678 336 F HA 0.487 5.014 4.527 -0.000 0.000 0.305 336 F C 2.265 177.981 175.800 -0.140 0.000 1.090 336 F CA -0.176 57.724 58.000 -0.167 0.000 1.272 336 F CB 0.570 39.529 39.000 -0.070 0.000 1.060 336 F HN 0.172 nan 8.300 nan 0.000 0.576 337 A N 1.077 123.868 122.820 -0.048 0.000 2.037 337 A HA 0.234 4.553 4.320 -0.000 0.000 0.200 337 A C 1.601 179.178 177.584 -0.011 0.000 1.230 337 A CA 0.863 52.881 52.037 -0.031 0.000 0.695 337 A CB -1.238 17.718 19.000 -0.073 0.000 0.883 337 A HN 0.190 nan 8.150 nan 0.000 0.502 338 A N 0.048 122.860 122.820 -0.013 0.000 2.425 338 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 338 A C -2.025 175.552 177.584 -0.011 0.000 1.077 338 A CA -0.868 51.173 52.037 0.007 0.000 0.781 338 A CB -0.847 18.173 19.000 0.034 0.000 1.020 338 A HN 0.415 nan 8.150 nan 0.000 0.494 339 P HA 0.162 nan 4.420 nan 0.000 0.271 339 P C -0.127 177.162 177.300 -0.017 0.000 1.244 339 P CA -0.126 62.970 63.100 -0.007 0.000 0.793 339 P CB 0.510 32.214 31.700 0.006 0.000 0.984 340 S N 0.090 115.773 115.700 -0.028 0.000 2.565 340 S HA 0.579 5.049 4.470 -0.000 0.000 0.290 340 S C -2.346 172.256 174.600 0.004 0.000 1.150 340 S CA -1.313 56.875 58.200 -0.020 0.000 1.058 340 S CB -0.459 62.709 63.200 -0.052 0.000 1.032 340 S HN 0.184 nan 8.310 nan 0.000 0.510 341 P HA 0.418 nan 4.420 nan 0.000 0.279 341 P C -1.098 176.230 177.300 0.047 0.000 1.239 341 P CA -0.369 62.752 63.100 0.035 0.000 0.789 341 P CB 1.196 32.919 31.700 0.039 0.000 0.933 342 S N 0.423 116.173 115.700 0.083 0.000 2.794 342 S HA 0.816 5.286 4.470 -0.000 0.000 0.299 342 S C -0.745 173.944 174.600 0.148 0.000 1.179 342 S CA -0.681 57.584 58.200 0.108 0.000 0.838 342 S CB 1.016 64.281 63.200 0.110 0.000 1.206 342 S HN 0.144 nan 8.310 nan 0.000 0.523 343 V N 0.416 120.424 119.914 0.156 0.000 3.160 343 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 343 V C -1.853 174.397 176.094 0.260 0.000 1.181 343 V CA -0.720 61.651 62.300 0.118 0.000 1.047 343 V CB 1.896 33.726 31.823 0.013 0.000 1.068 343 V HN 1.058 nan 8.190 nan 0.000 0.441 344 Y N 1.082 121.403 120.300 0.035 0.000 2.299 344 Y HA 0.482 5.032 4.550 -0.000 0.000 0.318 344 Y C -0.603 175.304 175.900 0.011 0.000 1.205 344 Y CA -0.910 57.240 58.100 0.083 0.000 1.106 344 Y CB 1.215 39.835 38.460 0.266 0.000 1.246 344 Y HN 0.645 nan 8.280 nan 0.000 0.415 345 K N 5.278 125.381 120.400 -0.496 0.000 2.107 345 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 345 K C -1.179 174.962 176.600 -0.765 0.000 1.012 345 K CA -0.807 55.192 56.287 -0.480 0.000 0.920 345 K CB 0.847 33.180 32.500 -0.278 0.000 1.033 345 K HN 0.431 nan 8.250 nan 0.000 0.478 346 L N 1.690 122.658 121.223 -0.425 0.000 2.354 346 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 346 L C 0.371 177.135 176.870 -0.176 0.000 1.005 346 L CA -0.617 54.038 54.840 -0.308 0.000 0.819 346 L CB 1.604 43.559 42.059 -0.173 0.000 1.311 346 L HN 0.839 nan 8.230 nan 0.000 0.423 347 E N 0.000 120.134 120.200 -0.109 0.000 2.725 347 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 347 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 347 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440