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 3i21_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 R N 0.562 121.107 120.500 0.074 0.000 2.817 2 R HA 0.146 4.486 4.340 -0.000 0.000 0.264 2 R C 1.189 177.557 176.300 0.114 0.000 1.009 2 R CA 0.667 56.827 56.100 0.101 0.000 1.133 2 R CB -0.070 30.283 30.300 0.088 0.000 1.013 2 R HN 0.880 nan 8.270 nan 0.000 0.453 3 Y N 2.439 122.756 120.300 0.029 0.000 2.089 3 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 3 Y C 1.196 177.107 175.900 0.017 0.000 1.139 3 Y CA 2.365 60.477 58.100 0.019 0.000 1.123 3 Y CB 0.118 38.586 38.460 0.013 0.000 0.980 3 Y HN 0.559 nan 8.280 nan 0.000 0.493 4 L N -1.990 119.149 121.223 -0.141 0.000 4.610 4 L HA -0.258 4.082 4.340 -0.000 0.000 0.397 4 L C 1.081 177.772 176.870 -0.298 0.000 0.806 4 L CA 0.392 55.124 54.840 -0.180 0.000 2.169 4 L CB -2.174 39.801 42.059 -0.140 0.000 1.402 4 L HN 0.500 nan 8.230 nan 0.000 0.603 5 G N 0.115 108.472 108.800 -0.738 0.000 2.532 5 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 5 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 5 G C -2.297 172.603 174.900 0.001 0.000 1.349 5 G CA -0.462 44.379 45.100 -0.431 0.000 1.038 5 G HN 0.017 nan 8.290 nan 0.000 0.518 6 P HA 0.126 nan 4.420 nan 0.000 0.267 6 P C -0.285 177.153 177.300 0.230 0.000 1.200 6 P CA 0.196 63.370 63.100 0.123 0.000 0.772 6 P CB 1.355 33.102 31.700 0.078 0.000 0.855 7 K N 1.379 121.860 120.400 0.136 0.000 2.387 7 K HA 0.111 4.431 4.320 -0.000 0.000 0.197 7 K C 1.918 178.527 176.600 0.015 0.000 1.127 7 K CA -0.003 56.335 56.287 0.086 0.000 0.950 7 K CB -0.130 32.408 32.500 0.064 0.000 1.017 7 K HN 0.226 nan 8.250 nan 0.000 0.519 8 L N 2.485 123.719 121.223 0.018 0.000 2.042 8 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 8 L C 2.117 178.979 176.870 -0.012 0.000 1.076 8 L CA 1.754 56.590 54.840 -0.007 0.000 0.749 8 L CB -0.784 41.274 42.059 -0.001 0.000 0.893 8 L HN 0.218 nan 8.230 nan 0.000 0.432 9 K N -0.532 119.874 120.400 0.011 0.000 2.071 9 K HA -0.274 4.046 4.320 -0.000 0.000 0.217 9 K C 1.978 178.565 176.600 -0.020 0.000 1.054 9 K CA 1.699 57.992 56.287 0.011 0.000 0.937 9 K CB -0.266 32.264 32.500 0.050 0.000 0.719 9 K HN 0.108 nan 8.250 nan 0.000 0.454 10 L N 0.668 121.862 121.223 -0.048 0.000 1.932 10 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 10 L C 2.392 179.205 176.870 -0.095 0.000 1.077 10 L CA 1.742 56.521 54.840 -0.103 0.000 0.765 10 L CB -1.080 40.864 42.059 -0.193 0.000 0.888 10 L HN 0.072 nan 8.230 nan 0.000 0.433 11 S N -0.856 114.782 115.700 -0.103 0.000 2.389 11 S HA -0.330 4.140 4.470 -0.000 0.000 0.231 11 S C 2.099 176.649 174.600 -0.084 0.000 1.052 11 S CA 1.775 59.909 58.200 -0.110 0.000 1.053 11 S CB -0.453 62.675 63.200 -0.120 0.000 0.886 11 S HN 0.279 nan 8.310 nan 0.000 0.456 12 R N 0.556 121.019 120.500 -0.061 0.000 2.097 12 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 12 R C 2.571 178.848 176.300 -0.038 0.000 1.135 12 R CA 1.851 57.926 56.100 -0.042 0.000 0.934 12 R CB -0.234 30.050 30.300 -0.026 0.000 0.846 12 R HN 0.142 nan 8.270 nan 0.000 0.431 13 R N 0.962 121.441 120.500 -0.036 0.000 2.105 13 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 13 R C 1.486 177.764 176.300 -0.037 0.000 1.135 13 R CA 1.701 57.784 56.100 -0.028 0.000 0.967 13 R CB -0.200 30.084 30.300 -0.025 0.000 0.861 13 R HN 0.218 nan 8.270 nan 0.000 0.442 14 E N -0.548 119.619 120.200 -0.054 0.000 2.481 14 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 14 E C 0.745 177.312 176.600 -0.055 0.000 1.047 14 E CA 0.795 57.160 56.400 -0.058 0.000 0.867 14 E CB -0.026 29.627 29.700 -0.078 0.000 0.858 14 E HN 0.557 nan 8.360 nan 0.000 0.513 15 G N 1.560 110.328 108.800 -0.053 0.000 2.225 15 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 15 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 15 G C 0.177 175.039 174.900 -0.063 0.000 1.024 15 G CA 1.063 46.134 45.100 -0.049 0.000 0.784 15 G HN 0.245 nan 8.290 nan 0.000 0.507 16 T N -0.837 113.663 114.554 -0.091 0.000 2.885 16 T HA 0.355 4.704 4.350 -0.000 0.000 0.322 16 T C -1.262 173.322 174.700 -0.193 0.000 1.387 16 T CA -0.695 61.330 62.100 -0.124 0.000 1.041 16 T CB 1.971 70.775 68.868 -0.106 0.000 1.287 16 T HN 0.107 nan 8.240 nan 0.000 0.491 17 D N 1.811 122.038 120.400 -0.288 0.000 2.401 17 D HA 0.114 4.754 4.640 -0.000 0.000 0.254 17 D C 0.769 176.713 176.300 -0.593 0.000 1.192 17 D CA -0.009 53.720 54.000 -0.451 0.000 0.885 17 D CB 0.660 41.093 40.800 -0.612 0.000 1.147 17 D HN 0.416 nan 8.370 nan 0.000 0.478 18 L N 4.006 125.002 121.223 -0.379 0.000 2.611 18 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 18 L C 0.708 177.514 176.870 -0.106 0.000 1.137 18 L CA -0.245 54.449 54.840 -0.242 0.000 0.901 18 L CB -0.424 41.538 42.059 -0.162 0.000 1.098 18 L HN 0.471 nan 8.230 nan 0.000 0.456 19 F N -1.853 118.061 119.950 -0.060 0.000 3.021 19 F HA -0.301 4.226 4.527 -0.000 0.000 0.294 19 F C 0.997 176.767 175.800 -0.050 0.000 0.761 19 F CA 0.011 57.996 58.000 -0.025 0.000 1.102 19 F CB -2.076 36.930 39.000 0.010 0.000 1.380 19 F HN 0.027 nan 8.300 nan 0.000 0.387 20 L N 0.519 121.754 121.223 0.020 0.000 2.456 20 L HA -0.078 4.262 4.340 -0.000 0.000 0.266 20 L C 1.567 178.461 176.870 0.041 0.000 1.258 20 L CA 0.121 54.961 54.840 -0.001 0.000 0.823 20 L CB 0.035 42.069 42.059 -0.042 0.000 1.100 20 L HN 0.173 nan 8.230 nan 0.000 0.531 21 K N 0.904 121.331 120.400 0.044 0.000 4.489 21 K HA -0.224 4.096 4.320 -0.000 0.000 0.276 21 K C -0.217 176.423 176.600 0.067 0.000 0.763 21 K CA 0.334 56.652 56.287 0.052 0.000 0.735 21 K CB -0.382 32.139 32.500 0.035 0.000 1.902 21 K HN 0.579 nan 8.250 nan 0.000 0.411 22 S N 1.098 116.861 115.700 0.106 0.000 2.748 22 S HA 0.864 5.334 4.470 -0.000 0.000 0.299 22 S C 0.212 174.874 174.600 0.104 0.000 1.119 22 S CA 0.200 58.482 58.200 0.135 0.000 0.997 22 S CB 1.386 64.726 63.200 0.234 0.000 1.223 22 S HN 1.234 nan 8.310 nan 0.000 0.541 23 G N -0.262 108.599 108.800 0.103 0.000 2.796 23 G HA2 0.107 4.067 3.960 -0.000 0.000 0.571 23 G HA3 0.107 4.067 3.960 -0.000 0.000 0.571 23 G C 0.279 175.210 174.900 0.052 0.000 1.370 23 G CA -0.333 44.806 45.100 0.065 0.000 0.856 23 G HN 2.204 nan 8.290 nan 0.000 0.538 24 V N -1.839 118.097 119.914 0.036 0.000 2.312 24 V HA -0.393 3.727 4.120 -0.000 0.000 0.149 24 V C 2.049 178.160 176.094 0.028 0.000 2.427 24 V CA 3.371 65.688 62.300 0.027 0.000 1.606 24 V CB -1.415 30.421 31.823 0.023 0.000 1.267 24 V HN 2.500 nan 8.190 nan 0.000 0.455 25 R N 0.911 121.424 120.500 0.021 0.000 2.442 25 R HA -0.238 4.102 4.340 -0.000 0.000 0.192 25 R C 1.726 178.038 176.300 0.019 0.000 0.989 25 R CA 3.823 59.933 56.100 0.017 0.000 0.362 25 R CB -1.837 28.471 30.300 0.013 0.000 0.682 25 R HN 2.734 nan 8.270 nan 0.000 0.252 26 A N -0.151 122.679 122.820 0.017 0.000 5.584 26 A HA -0.290 4.030 4.320 -0.000 0.000 0.303 26 A C 0.662 178.247 177.584 0.001 0.000 1.923 26 A CA 1.091 53.135 52.037 0.011 0.000 0.717 26 A CB -1.705 17.315 19.000 0.033 0.000 1.281 26 A HN 0.791 nan 8.150 nan 0.000 0.379 27 I N -0.031 120.538 120.570 -0.002 0.000 3.074 27 I HA -0.270 3.899 4.170 -0.000 0.000 0.126 27 I C 0.429 176.539 176.117 -0.011 0.000 0.925 27 I CA 1.459 62.755 61.300 -0.006 0.000 2.772 27 I CB -1.920 36.085 38.000 0.008 0.000 0.858 27 I HN 1.008 nan 8.210 nan 0.000 0.349 28 D N 2.173 122.560 120.400 -0.022 0.000 10.877 28 D HA -0.189 4.451 4.640 -0.000 0.000 0.363 28 D C 0.028 176.320 176.300 -0.013 0.000 3.090 28 D CA 1.696 55.684 54.000 -0.019 0.000 2.557 28 D CB 0.125 40.916 40.800 -0.015 0.000 1.149 28 D HN 0.792 nan 8.370 nan 0.000 0.960 29 T N 0.851 115.398 114.554 -0.011 0.000 0.541 29 T HA -0.119 4.231 4.350 -0.000 0.000 0.774 29 T C 1.034 175.730 174.700 -0.006 0.000 0.992 29 T CA 1.560 63.656 62.100 -0.007 0.000 4.077 29 T CB -0.452 68.414 68.868 -0.004 0.000 2.303 29 T HN 0.881 nan 8.240 nan 0.000 0.398 30 K N -1.412 118.986 120.400 -0.004 0.000 6.035 30 K HA -0.310 4.010 4.320 -0.000 0.000 0.451 30 K C 1.851 178.448 176.600 -0.005 0.000 0.399 30 K CA 2.378 58.664 56.287 -0.002 0.000 1.899 30 K CB -2.509 29.991 32.500 0.001 0.000 0.814 30 K HN 0.812 nan 8.250 nan 0.000 0.694 31 C N 0.330 119.625 119.300 -0.009 0.000 2.401 31 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 31 C C 1.785 176.766 174.990 -0.015 0.000 1.233 31 C CA 1.282 60.291 59.018 -0.016 0.000 1.753 31 C CB -0.948 26.776 27.740 -0.027 0.000 2.029 31 C HN 0.647 nan 8.230 nan 0.000 0.478 32 K N -1.970 118.422 120.400 -0.014 0.000 4.998 32 K HA -0.293 4.027 4.320 -0.000 0.000 0.444 32 K C 0.386 176.975 176.600 -0.018 0.000 0.393 32 K CA 1.378 57.657 56.287 -0.013 0.000 1.908 32 K CB -1.778 30.716 32.500 -0.010 0.000 0.757 32 K HN 0.427 nan 8.250 nan 0.000 0.588 33 I N 1.687 122.242 120.570 -0.025 0.000 6.091 33 I HA -0.349 3.821 4.170 -0.000 0.000 0.126 33 I C 0.901 177.000 176.117 -0.029 0.000 1.344 33 I CA 2.097 63.376 61.300 -0.035 0.000 2.541 33 I CB 0.220 38.192 38.000 -0.046 0.000 2.491 33 I HN 0.673 nan 8.210 nan 0.000 0.299 34 E N 4.687 124.867 120.200 -0.033 0.000 3.418 34 E HA -0.457 3.893 4.350 -0.000 0.000 0.455 34 E C 1.273 177.864 176.600 -0.015 0.000 1.600 34 E CA 3.281 59.666 56.400 -0.025 0.000 1.186 34 E CB -1.380 28.305 29.700 -0.025 0.000 1.319 34 E HN 1.114 nan 8.360 nan 0.000 0.429 35 Q N -1.455 118.338 119.800 -0.012 0.000 2.253 35 Q HA -0.325 4.015 4.340 -0.000 0.000 0.335 35 Q C 0.375 176.375 176.000 -0.001 0.000 2.262 35 Q CA 3.005 58.804 55.803 -0.006 0.000 0.712 35 Q CB -1.549 27.185 28.738 -0.007 0.000 1.043 35 Q HN 1.202 nan 8.270 nan 0.000 0.785 36 A N 1.070 123.889 122.820 -0.002 0.000 2.745 36 A HA 0.551 4.871 4.320 -0.000 0.000 0.301 36 A C -2.534 175.052 177.584 0.003 0.000 1.188 36 A CA -1.055 50.984 52.037 0.004 0.000 0.746 36 A CB 1.536 20.537 19.000 0.002 0.000 1.207 36 A HN 0.278 nan 8.150 nan 0.000 0.432 37 P HA 0.237 nan 4.420 nan 0.000 0.269 37 P C 0.581 177.890 177.300 0.015 0.000 1.461 37 P CA 1.257 64.361 63.100 0.006 0.000 0.809 37 P CB 0.120 31.822 31.700 0.003 0.000 1.503 38 G N 0.039 108.848 108.800 0.015 0.000 2.409 38 G HA2 0.032 3.992 3.960 -0.000 0.000 0.231 38 G HA3 0.032 3.992 3.960 -0.000 0.000 0.231 38 G C -0.089 174.818 174.900 0.011 0.000 3.185 38 G CA 0.016 45.125 45.100 0.015 0.000 0.941 38 G HN 0.178 nan 8.290 nan 0.000 0.556 39 Q N -0.811 118.978 119.800 -0.018 0.000 1.949 39 Q HA -0.392 3.948 4.340 -0.000 0.000 0.274 39 Q C 1.036 176.999 176.000 -0.063 0.000 2.541 39 Q CA 2.335 58.095 55.803 -0.072 0.000 0.674 39 Q CB -1.272 27.387 28.738 -0.131 0.000 1.303 39 Q HN 0.675 nan 8.270 nan 0.000 0.598 40 H N 0.077 119.149 119.070 0.002 0.000 2.568 40 H HA 0.043 4.599 4.556 -0.000 0.000 0.281 40 H C 1.662 176.991 175.328 0.002 0.000 1.028 40 H CA 1.187 57.236 56.048 0.002 0.000 1.199 40 H CB -0.443 29.320 29.762 0.003 0.000 1.352 40 H HN 0.520 nan 8.280 nan 0.000 0.605 41 G N 0.009 108.867 108.800 0.096 0.000 2.509 41 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 41 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 41 G C 1.870 176.796 174.900 0.044 0.000 1.124 41 G CA 0.545 45.679 45.100 0.057 0.000 0.776 41 G HN 0.447 nan 8.290 nan 0.000 0.547 42 A N 0.133 122.980 122.820 0.045 0.000 2.070 42 A HA 0.186 4.505 4.320 -0.000 0.000 0.220 42 A C 1.708 179.318 177.584 0.044 0.000 1.159 42 A CA 0.544 52.602 52.037 0.034 0.000 0.656 42 A CB -0.137 18.878 19.000 0.024 0.000 0.800 42 A HN 0.279 nan 8.150 nan 0.000 0.453 43 R N -0.250 120.290 120.500 0.067 0.000 2.863 43 R HA 0.286 4.626 4.340 -0.000 0.000 0.273 43 R C 0.349 176.666 176.300 0.029 0.000 1.057 43 R CA 0.307 56.438 56.100 0.051 0.000 1.191 43 R CB 0.111 30.441 30.300 0.051 0.000 1.104 43 R HN 0.273 nan 8.270 nan 0.000 0.519 44 K N 1.958 122.369 120.400 0.018 0.000 2.423 44 K HA 0.326 4.646 4.320 -0.000 0.000 0.234 44 K C -2.211 174.394 176.600 0.008 0.000 1.051 44 K CA -1.617 54.677 56.287 0.012 0.000 1.021 44 K CB 0.556 33.062 32.500 0.010 0.000 1.474 44 K HN 0.320 nan 8.250 nan 0.000 0.474 45 P HA 0.135 nan 4.420 nan 0.000 0.269 45 P C 0.203 177.508 177.300 0.010 0.000 1.209 45 P CA -0.510 62.594 63.100 0.008 0.000 0.776 45 P CB 0.890 32.597 31.700 0.011 0.000 0.876 46 R N 0.952 121.458 120.500 0.010 0.000 2.090 46 R HA 0.185 4.525 4.340 -0.000 0.000 0.219 46 R C 0.118 176.430 176.300 0.020 0.000 1.100 46 R CA -0.093 56.015 56.100 0.013 0.000 0.991 46 R CB -0.839 29.467 30.300 0.011 0.000 0.893 46 R HN 0.386 nan 8.270 nan 0.000 0.443 47 L N 1.695 122.934 121.223 0.027 0.000 2.883 47 L HA -0.209 4.131 4.340 -0.000 0.000 0.559 47 L C 0.333 177.232 176.870 0.049 0.000 1.001 47 L CA 0.303 55.167 54.840 0.040 0.000 1.291 47 L CB -0.842 41.236 42.059 0.032 0.000 1.557 47 L HN 0.389 nan 8.230 nan 0.000 0.761 48 S N 1.170 116.912 115.700 0.071 0.000 2.608 48 S HA 0.305 4.775 4.470 -0.000 0.000 0.261 48 S C 1.045 175.702 174.600 0.095 0.000 1.314 48 S CA 0.059 58.305 58.200 0.077 0.000 0.992 48 S CB 1.161 64.410 63.200 0.083 0.000 0.935 48 S HN 0.699 nan 8.310 nan 0.000 0.564 49 D N -0.001 120.452 120.400 0.088 0.000 2.170 49 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 49 D C 1.569 177.933 176.300 0.107 0.000 1.004 49 D CA 2.211 56.262 54.000 0.085 0.000 0.860 49 D CB -0.414 40.434 40.800 0.081 0.000 0.931 49 D HN 0.737 nan 8.370 nan 0.000 0.448 50 Y N 0.169 120.477 120.300 0.014 0.000 2.133 50 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 50 Y C 2.377 178.281 175.900 0.008 0.000 1.134 50 Y CA 2.239 60.345 58.100 0.010 0.000 1.133 50 Y CB -0.736 37.725 38.460 0.001 0.000 0.987 50 Y HN 0.005 nan 8.280 nan 0.000 0.502 51 G N 0.276 109.256 108.800 0.300 0.000 2.606 51 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.221 51 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.221 51 G C 1.625 176.526 174.900 0.002 0.000 1.152 51 G CA 2.064 47.262 45.100 0.162 0.000 0.765 51 G HN 0.407 nan 8.290 nan 0.000 0.595 52 V N 0.525 120.439 119.914 0.000 0.000 2.261 52 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 52 V C 2.896 178.946 176.094 -0.074 0.000 1.047 52 V CA 2.372 64.658 62.300 -0.023 0.000 1.015 52 V CB -0.850 30.976 31.823 0.004 0.000 0.642 52 V HN 0.465 nan 8.190 nan 0.000 0.446 53 Q N -0.612 119.120 119.800 -0.114 0.000 2.096 53 Q HA -0.291 4.049 4.340 -0.000 0.000 0.208 53 Q C 2.280 178.170 176.000 -0.183 0.000 0.993 53 Q CA 2.147 57.861 55.803 -0.148 0.000 0.862 53 Q CB -0.523 28.099 28.738 -0.194 0.000 0.915 53 Q HN 0.550 nan 8.270 nan 0.000 0.416 54 L N 1.118 122.161 121.223 -0.300 0.000 1.943 54 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 54 L C 2.180 178.983 176.870 -0.112 0.000 1.074 54 L CA 1.939 56.642 54.840 -0.229 0.000 0.759 54 L CB -0.570 41.355 42.059 -0.223 0.000 0.888 54 L HN -0.036 nan 8.230 nan 0.000 0.433 55 R N -0.029 120.420 120.500 -0.085 0.000 2.133 55 R HA -0.209 4.131 4.340 -0.000 0.000 0.247 55 R C 2.270 178.530 176.300 -0.066 0.000 1.151 55 R CA 1.499 57.562 56.100 -0.062 0.000 0.971 55 R CB -0.733 29.541 30.300 -0.043 0.000 0.866 55 R HN 0.562 nan 8.270 nan 0.000 0.447 56 E N 0.341 120.501 120.200 -0.066 0.000 2.107 56 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 56 E C 1.613 178.184 176.600 -0.049 0.000 0.982 56 E CA 1.540 57.904 56.400 -0.059 0.000 0.809 56 E CB 0.016 29.673 29.700 -0.072 0.000 0.756 56 E HN 0.380 nan 8.360 nan 0.000 0.459 57 K N -0.383 119.995 120.400 -0.038 0.000 2.116 57 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 57 K C 2.128 178.635 176.600 -0.156 0.000 1.052 57 K CA 1.179 57.458 56.287 -0.014 0.000 0.952 57 K CB -0.218 32.366 32.500 0.141 0.000 0.729 57 K HN -0.075 nan 8.250 nan 0.000 0.446 58 Q N 1.179 120.906 119.800 -0.123 0.000 2.079 58 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 58 Q C 1.930 177.832 176.000 -0.163 0.000 0.974 58 Q CA 1.724 57.437 55.803 -0.150 0.000 0.840 58 Q CB -0.097 28.582 28.738 -0.098 0.000 0.898 58 Q HN 0.453 nan 8.270 nan 0.000 0.430 59 K N -0.482 119.847 120.400 -0.119 0.000 1.978 59 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 59 K C 1.850 178.389 176.600 -0.101 0.000 1.049 59 K CA 1.914 58.139 56.287 -0.104 0.000 0.939 59 K CB -0.360 32.098 32.500 -0.070 0.000 0.721 59 K HN 0.123 nan 8.250 nan 0.000 0.441 60 V N 1.650 121.528 119.914 -0.061 0.000 2.233 60 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 60 V C 2.566 178.646 176.094 -0.024 0.000 1.063 60 V CA 2.443 64.768 62.300 0.043 0.000 1.032 60 V CB -0.779 31.117 31.823 0.122 0.000 0.645 60 V HN 0.421 nan 8.190 nan 0.000 0.446 61 R N -0.248 120.056 120.500 -0.327 0.000 2.112 61 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 61 R C 2.508 178.721 176.300 -0.144 0.000 1.137 61 R CA 1.939 57.823 56.100 -0.359 0.000 0.944 61 R CB -0.423 29.577 30.300 -0.501 0.000 0.857 61 R HN 0.520 nan 8.270 nan 0.000 0.435 62 R N 0.329 120.725 120.500 -0.173 0.000 2.148 62 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 62 R C 2.209 178.412 176.300 -0.162 0.000 1.103 62 R CA 0.995 56.980 56.100 -0.192 0.000 0.983 62 R CB -0.381 29.783 30.300 -0.226 0.000 0.874 62 R HN 0.377 nan 8.270 nan 0.000 0.451 63 I N -0.495 119.984 120.570 -0.151 0.000 2.406 63 I HA -0.199 3.971 4.170 -0.000 0.000 0.249 63 I C 1.143 177.033 176.117 -0.378 0.000 1.122 63 I CA 1.306 62.449 61.300 -0.261 0.000 1.431 63 I CB -0.091 37.718 38.000 -0.318 0.000 1.087 63 I HN 0.049 nan 8.210 nan 0.000 0.424 64 Y N 0.526 120.808 120.300 -0.030 0.000 2.485 64 Y HA 0.334 4.884 4.550 -0.000 0.000 0.260 64 Y C 1.560 177.471 175.900 0.019 0.000 1.173 64 Y CA 0.107 58.209 58.100 0.002 0.000 1.252 64 Y CB 0.355 38.848 38.460 0.055 0.000 1.123 64 Y HN 0.222 nan 8.280 nan 0.000 0.524 65 G N 1.123 109.971 108.800 0.079 0.000 2.273 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 65 G C -0.518 174.452 174.900 0.117 0.000 1.047 65 G CA 0.308 45.445 45.100 0.061 0.000 0.869 65 G HN 0.146 nan 8.290 nan 0.000 0.502 66 V N 1.156 121.149 119.914 0.132 0.000 2.357 66 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 66 V C 0.938 177.106 176.094 0.124 0.000 1.018 66 V CA -1.191 61.221 62.300 0.186 0.000 0.841 66 V CB 1.383 33.421 31.823 0.358 0.000 0.991 66 V HN 0.306 nan 8.190 nan 0.000 0.437 67 L N 3.103 124.400 121.223 0.124 0.000 2.456 67 L HA 0.074 4.414 4.340 -0.000 0.000 0.266 67 L C 1.917 178.871 176.870 0.139 0.000 1.258 67 L CA 0.765 55.668 54.840 0.104 0.000 0.823 67 L CB -0.073 42.045 42.059 0.098 0.000 1.100 67 L HN 0.845 nan 8.230 nan 0.000 0.531 68 E N 0.394 120.667 120.200 0.121 0.000 2.017 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 68 E C 2.018 178.744 176.600 0.209 0.000 0.997 68 E CA 1.419 57.922 56.400 0.171 0.000 0.804 68 E CB 0.019 29.785 29.700 0.110 0.000 0.757 68 E HN 0.361 nan 8.360 nan 0.000 0.448 69 R N 0.407 120.983 120.500 0.127 0.000 2.235 69 R HA -0.241 4.099 4.340 -0.000 0.000 0.222 69 R C 2.424 178.772 176.300 0.079 0.000 1.095 69 R CA 2.154 58.309 56.100 0.092 0.000 0.863 69 R CB -1.341 28.988 30.300 0.048 0.000 0.824 69 R HN 0.476 nan 8.270 nan 0.000 0.432 70 Q N -0.871 118.946 119.800 0.029 0.000 2.146 70 Q HA -0.268 4.072 4.340 -0.000 0.000 0.217 70 Q C 2.084 178.017 176.000 -0.111 0.000 1.023 70 Q CA 2.688 58.431 55.803 -0.100 0.000 0.903 70 Q CB -0.376 28.335 28.738 -0.044 0.000 0.990 70 Q HN 0.353 nan 8.270 nan 0.000 0.413 71 F N 0.120 120.082 119.950 0.019 0.000 2.102 71 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 71 F C 2.505 178.409 175.800 0.174 0.000 1.105 71 F CA 1.797 59.894 58.000 0.162 0.000 1.239 71 F CB -0.091 39.013 39.000 0.175 0.000 0.991 71 F HN -0.005 nan 8.300 nan 0.000 0.474 72 R N 0.872 121.576 120.500 0.340 0.000 2.096 72 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 72 R C 1.842 178.238 176.300 0.160 0.000 1.139 72 R CA 2.244 58.562 56.100 0.364 0.000 0.952 72 R CB -0.904 29.594 30.300 0.330 0.000 0.854 72 R HN 0.225 nan 8.270 nan 0.000 0.436 73 N N -1.080 117.639 118.700 0.032 0.000 2.289 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 73 N C 1.046 176.506 175.510 -0.082 0.000 1.016 73 N CA 1.164 54.180 53.050 -0.057 0.000 0.872 73 N CB -0.208 38.186 38.487 -0.154 0.000 0.973 73 N HN 0.277 nan 8.380 nan 0.000 0.433 74 Y N -0.695 119.528 120.300 -0.128 0.000 2.184 74 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 74 Y C 2.117 177.841 175.900 -0.293 0.000 1.129 74 Y CA 0.630 58.581 58.100 -0.248 0.000 1.144 74 Y CB -1.080 37.153 38.460 -0.378 0.000 0.995 74 Y HN 0.166 nan 8.280 nan 0.000 0.513 75 Y N 1.033 121.155 120.300 -0.296 0.000 2.224 75 Y HA -0.238 4.312 4.550 -0.000 0.000 0.289 75 Y C 2.476 178.300 175.900 -0.128 0.000 1.146 75 Y CA 2.054 59.965 58.100 -0.314 0.000 1.182 75 Y CB -0.273 37.905 38.460 -0.470 0.000 0.983 75 Y HN 0.005 nan 8.280 nan 0.000 0.524 76 K N -0.113 120.300 120.400 0.022 0.000 2.057 76 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 76 K C 2.054 178.578 176.600 -0.126 0.000 1.049 76 K CA 1.798 58.073 56.287 -0.019 0.000 0.931 76 K CB -0.113 32.430 32.500 0.071 0.000 0.714 76 K HN 0.313 nan 8.250 nan 0.000 0.440 77 E N 0.284 120.426 120.200 -0.095 0.000 2.076 77 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 77 E C 1.579 178.091 176.600 -0.147 0.000 0.979 77 E CA 1.210 57.558 56.400 -0.086 0.000 0.807 77 E CB -0.150 29.541 29.700 -0.015 0.000 0.761 77 E HN 0.329 nan 8.360 nan 0.000 0.454 78 A N 1.031 123.730 122.820 -0.202 0.000 2.032 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 78 A C 2.327 179.732 177.584 -0.299 0.000 1.165 78 A CA 1.912 53.796 52.037 -0.255 0.000 0.645 78 A CB -1.006 17.811 19.000 -0.305 0.000 0.807 78 A HN 0.387 nan 8.150 nan 0.000 0.453 79 A N 0.460 123.048 122.820 -0.387 0.000 1.842 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 79 A C 2.029 179.496 177.584 -0.196 0.000 1.206 79 A CA 1.721 53.544 52.037 -0.356 0.000 0.630 79 A CB -0.579 18.227 19.000 -0.323 0.000 0.839 79 A HN 0.659 nan 8.150 nan 0.000 0.447 80 R N -1.601 118.812 120.500 -0.145 0.000 0.604 80 R HA 0.319 4.659 4.340 -0.000 0.000 0.044 80 R C 0.487 176.730 176.300 -0.094 0.000 0.427 80 R CA 0.487 56.528 56.100 -0.097 0.000 2.173 80 R CB -0.745 29.510 30.300 -0.075 0.000 0.474 80 R HN 0.465 nan 8.270 nan 0.000 0.809 81 L N 1.120 122.297 121.223 -0.077 0.000 3.843 81 L HA -0.367 3.973 4.340 -0.000 0.000 0.411 81 L C 0.352 177.184 176.870 -0.064 0.000 1.205 81 L CA 0.319 55.115 54.840 -0.072 0.000 0.945 81 L CB -1.177 40.828 42.059 -0.089 0.000 1.929 81 L HN 0.674 nan 8.230 nan 0.000 0.934 82 K N -2.312 118.055 120.400 -0.055 0.000 11.155 82 K HA -0.257 4.063 4.320 -0.000 0.000 0.529 82 K C 1.124 177.695 176.600 -0.048 0.000 0.388 82 K CA 2.182 58.441 56.287 -0.045 0.000 1.934 82 K CB -1.783 30.694 32.500 -0.037 0.000 0.783 82 K HN 0.653 nan 8.250 nan 0.000 1.245 83 G N 1.441 110.210 108.800 -0.052 0.000 2.667 83 G HA2 0.082 4.042 3.960 -0.000 0.000 0.250 83 G HA3 0.082 4.042 3.960 -0.000 0.000 0.250 83 G C 0.024 174.888 174.900 -0.059 0.000 1.212 83 G CA 0.266 45.335 45.100 -0.051 0.000 0.874 83 G HN 0.570 nan 8.290 nan 0.000 0.561 84 N N -0.297 118.374 118.700 -0.050 0.000 2.236 84 N HA -0.101 4.639 4.740 -0.000 0.000 0.274 84 N C 1.496 176.964 175.510 -0.071 0.000 1.339 84 N CA 0.382 53.403 53.050 -0.048 0.000 0.845 84 N CB 0.324 38.791 38.487 -0.033 0.000 1.091 84 N HN 0.368 nan 8.380 nan 0.000 0.489 85 T N 3.293 117.796 114.554 -0.085 0.000 2.759 85 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 85 T C 1.802 176.432 174.700 -0.116 0.000 1.042 85 T CA 1.403 63.422 62.100 -0.135 0.000 1.140 85 T CB -0.451 68.304 68.868 -0.188 0.000 0.864 85 T HN 0.786 nan 8.240 nan 0.000 0.455 86 G N 1.984 110.748 108.800 -0.060 0.000 2.545 86 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 86 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 86 G C 1.447 176.306 174.900 -0.070 0.000 1.218 86 G CA 0.933 46.009 45.100 -0.039 0.000 0.787 86 G HN 0.478 nan 8.290 nan 0.000 0.571 87 E N 1.131 121.291 120.200 -0.067 0.000 2.035 87 E HA -0.221 4.129 4.350 -0.000 0.000 0.204 87 E C 2.459 178.982 176.600 -0.129 0.000 1.025 87 E CA 1.441 57.788 56.400 -0.089 0.000 0.835 87 E CB -0.619 29.035 29.700 -0.077 0.000 0.764 87 E HN 0.283 nan 8.360 nan 0.000 0.457 88 N N 1.081 119.703 118.700 -0.130 0.000 2.111 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.197 88 N C 1.774 177.160 175.510 -0.207 0.000 1.011 88 N CA 1.027 53.983 53.050 -0.157 0.000 0.880 88 N CB -0.599 37.797 38.487 -0.151 0.000 1.031 88 N HN 0.107 nan 8.380 nan 0.000 0.444 89 L N 0.559 121.654 121.223 -0.213 0.000 1.976 89 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 89 L C 1.950 178.638 176.870 -0.302 0.000 1.071 89 L CA 1.465 56.141 54.840 -0.274 0.000 0.746 89 L CB -0.969 40.949 42.059 -0.236 0.000 0.890 89 L HN 0.114 nan 8.230 nan 0.000 0.432 90 L N 0.040 121.129 121.223 -0.222 0.000 2.051 90 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 90 L C 2.699 179.387 176.870 -0.303 0.000 1.076 90 L CA 2.208 56.909 54.840 -0.231 0.000 0.758 90 L CB -1.960 40.013 42.059 -0.143 0.000 0.890 90 L HN 0.499 nan 8.230 nan 0.000 0.433 91 A N -0.882 121.778 122.820 -0.265 0.000 1.969 91 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 91 A C 2.361 179.775 177.584 -0.284 0.000 1.169 91 A CA 1.022 52.907 52.037 -0.254 0.000 0.635 91 A CB -0.364 18.520 19.000 -0.193 0.000 0.810 91 A HN 0.394 nan 8.150 nan 0.000 0.445 92 L N -0.666 120.336 121.223 -0.369 0.000 1.988 92 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 92 L C 2.602 179.094 176.870 -0.630 0.000 1.071 92 L CA 1.298 55.842 54.840 -0.495 0.000 0.744 92 L CB -0.757 40.929 42.059 -0.622 0.000 0.893 92 L HN 0.386 nan 8.230 nan 0.000 0.433 93 L N -0.315 120.465 121.223 -0.738 0.000 1.971 93 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 93 L C 2.491 179.045 176.870 -0.527 0.000 1.072 93 L CA 1.412 55.800 54.840 -0.754 0.000 0.758 93 L CB -0.671 40.718 42.059 -1.116 0.000 0.889 93 L HN 0.213 nan 8.230 nan 0.000 0.433 94 E N 0.529 120.448 120.200 -0.468 0.000 2.401 94 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 94 E C 1.928 178.551 176.600 0.038 0.000 1.023 94 E CA 0.984 57.318 56.400 -0.109 0.000 0.859 94 E CB -0.190 29.418 29.700 -0.153 0.000 0.780 94 E HN 0.412 nan 8.360 nan 0.000 0.523 95 G N -0.382 108.356 108.800 -0.103 0.000 2.683 95 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.213 95 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.213 95 G C 0.391 175.216 174.900 -0.124 0.000 1.142 95 G CA -0.393 44.635 45.100 -0.120 0.000 0.793 95 G HN 0.080 nan 8.290 nan 0.000 0.534 96 R N 0.245 120.709 120.500 -0.060 0.000 2.570 96 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 96 R C 1.274 177.644 176.300 0.116 0.000 1.039 96 R CA -0.609 55.514 56.100 0.038 0.000 1.065 96 R CB 0.989 31.341 30.300 0.087 0.000 0.964 96 R HN 0.147 nan 8.270 nan 0.000 0.428 97 L N 4.015 125.336 121.223 0.164 0.000 1.971 97 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 97 L C 1.567 178.560 176.870 0.205 0.000 1.072 97 L CA 2.523 57.491 54.840 0.212 0.000 0.758 97 L CB -0.805 41.423 42.059 0.282 0.000 0.889 97 L HN 0.805 nan 8.230 nan 0.000 0.433 98 D N -1.072 119.443 120.400 0.191 0.000 2.149 98 D HA -0.313 4.327 4.640 -0.000 0.000 0.194 98 D C 1.828 178.256 176.300 0.215 0.000 1.001 98 D CA 1.956 56.067 54.000 0.185 0.000 0.849 98 D CB -0.825 40.072 40.800 0.163 0.000 0.939 98 D HN 0.682 nan 8.370 nan 0.000 0.449 99 N N -0.159 118.681 118.700 0.232 0.000 2.173 99 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 99 N C 1.713 177.431 175.510 0.346 0.000 1.025 99 N CA 1.313 54.534 53.050 0.285 0.000 0.852 99 N CB -0.173 38.514 38.487 0.334 0.000 0.998 99 N HN 0.070 nan 8.380 nan 0.000 0.427 100 V N 0.384 120.492 119.914 0.322 0.000 2.317 100 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 100 V C 2.317 178.566 176.094 0.258 0.000 1.065 100 V CA 1.638 64.148 62.300 0.351 0.000 1.049 100 V CB -0.553 31.475 31.823 0.342 0.000 0.651 100 V HN 0.273 nan 8.190 nan 0.000 0.450 101 V N -0.794 119.279 119.914 0.266 0.000 2.231 101 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 101 V C 2.140 178.325 176.094 0.152 0.000 1.054 101 V CA 2.901 65.366 62.300 0.275 0.000 1.015 101 V CB -0.861 31.153 31.823 0.318 0.000 0.638 101 V HN 0.729 nan 8.190 nan 0.000 0.444 102 Y N 1.272 121.622 120.300 0.082 0.000 2.145 102 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 102 Y C 2.034 177.911 175.900 -0.038 0.000 1.145 102 Y CA 1.443 59.559 58.100 0.028 0.000 1.148 102 Y CB -0.059 38.435 38.460 0.056 0.000 0.981 102 Y HN 0.026 nan 8.280 nan 0.000 0.507 103 R N 1.420 122.012 120.500 0.154 0.000 4.902 103 R HA 0.046 4.386 4.340 -0.000 0.000 0.201 103 R C -0.100 176.074 176.300 -0.209 0.000 2.020 103 R CA 0.566 56.653 56.100 -0.022 0.000 1.674 103 R CB -0.862 29.607 30.300 0.282 0.000 1.349 103 R HN 0.650 nan 8.270 nan 0.000 0.813 104 M N -1.757 117.633 119.600 -0.351 0.000 5.911 104 M HA 0.026 4.506 4.480 -0.000 0.000 0.696 104 M C 0.111 176.004 176.300 -0.677 0.000 2.480 104 M CA 0.549 55.579 55.300 -0.451 0.000 0.192 104 M CB -0.016 32.361 32.600 -0.371 0.000 1.400 104 M HN 0.415 nan 8.290 nan 0.000 0.740 105 G N 1.345 109.830 108.800 -0.524 0.000 5.219 105 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 105 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 105 G C -0.332 174.411 174.900 -0.262 0.000 1.495 105 G CA 0.117 44.956 45.100 -0.435 0.000 0.988 105 G HN 0.402 nan 8.290 nan 0.000 0.707 106 F N 2.945 122.868 119.950 -0.046 0.000 2.642 106 F HA 0.397 4.924 4.527 -0.000 0.000 0.371 106 F C 1.470 177.273 175.800 0.005 0.000 1.120 106 F CA 0.662 58.655 58.000 -0.013 0.000 1.331 106 F CB -0.735 38.272 39.000 0.011 0.000 1.044 106 F HN 1.908 nan 8.300 nan 0.000 0.594 107 G N 0.941 109.861 108.800 0.200 0.000 3.177 107 G HA2 0.186 4.146 3.960 -0.000 0.000 0.682 107 G HA3 0.186 4.146 3.960 -0.000 0.000 0.682 107 G C 0.423 175.399 174.900 0.126 0.000 1.002 107 G CA -0.387 44.806 45.100 0.155 0.000 0.910 107 G HN 1.403 nan 8.290 nan 0.000 0.538 108 A N 2.004 124.896 122.820 0.120 0.000 2.132 108 A HA 0.583 4.903 4.320 -0.000 0.000 0.213 108 A C 1.402 179.126 177.584 0.234 0.000 1.154 108 A CA 2.076 54.178 52.037 0.109 0.000 0.753 108 A CB 0.388 19.433 19.000 0.076 0.000 0.826 108 A HN 1.413 nan 8.150 nan 0.000 0.469 109 T N -1.770 112.951 114.554 0.278 0.000 2.900 109 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 109 T C 0.738 175.549 174.700 0.185 0.000 1.142 109 T CA -0.746 61.508 62.100 0.257 0.000 1.007 109 T CB 1.713 70.656 68.868 0.125 0.000 1.156 109 T HN 0.229 nan 8.240 nan 0.000 0.490 110 R N 0.960 121.387 120.500 -0.122 0.000 2.105 110 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 110 R C 2.389 178.693 176.300 0.007 0.000 1.135 110 R CA 1.564 57.560 56.100 -0.174 0.000 0.967 110 R CB -0.477 29.616 30.300 -0.344 0.000 0.861 110 R HN 0.695 nan 8.270 nan 0.000 0.442 111 A N 1.174 124.005 122.820 0.019 0.000 1.858 111 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 111 A C 2.041 179.665 177.584 0.067 0.000 1.190 111 A CA 1.562 53.631 52.037 0.054 0.000 0.617 111 A CB -0.497 18.538 19.000 0.058 0.000 0.827 111 A HN 0.421 nan 8.150 nan 0.000 0.443 112 E N -0.159 120.085 120.200 0.073 0.000 2.153 112 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 112 E C 1.995 178.648 176.600 0.088 0.000 0.988 112 E CA 0.979 57.418 56.400 0.065 0.000 0.811 112 E CB -0.240 29.505 29.700 0.076 0.000 0.746 112 E HN 0.544 nan 8.360 nan 0.000 0.466 113 A N 1.089 123.992 122.820 0.137 0.000 1.898 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 113 A C 2.167 179.834 177.584 0.138 0.000 1.181 113 A CA 1.478 53.619 52.037 0.174 0.000 0.620 113 A CB -0.437 18.710 19.000 0.244 0.000 0.819 113 A HN 0.205 nan 8.150 nan 0.000 0.442 114 R N -0.738 119.831 120.500 0.115 0.000 2.062 114 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 114 R C 2.472 178.833 176.300 0.102 0.000 1.136 114 R CA 1.642 57.809 56.100 0.112 0.000 0.948 114 R CB -0.426 29.938 30.300 0.108 0.000 0.845 114 R HN 0.665 nan 8.270 nan 0.000 0.430 115 Q N 0.207 120.051 119.800 0.072 0.000 2.047 115 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 115 Q C 2.064 178.063 176.000 -0.003 0.000 1.005 115 Q CA 2.025 57.841 55.803 0.022 0.000 0.866 115 Q CB -0.209 28.472 28.738 -0.094 0.000 0.938 115 Q HN 0.378 nan 8.270 nan 0.000 0.414 116 L N 0.122 121.339 121.223 -0.010 0.000 2.085 116 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 116 L C 2.417 179.323 176.870 0.060 0.000 1.080 116 L CA 1.720 56.569 54.840 0.014 0.000 0.776 116 L CB -1.088 41.008 42.059 0.062 0.000 0.891 116 L HN 0.255 nan 8.230 nan 0.000 0.437 117 V N -1.531 118.435 119.914 0.087 0.000 2.283 117 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 117 V C 2.655 178.807 176.094 0.097 0.000 1.039 117 V CA 1.707 64.056 62.300 0.081 0.000 1.016 117 V CB -0.481 31.395 31.823 0.089 0.000 0.650 117 V HN 0.445 nan 8.190 nan 0.000 0.449 118 S N -0.369 115.419 115.700 0.146 0.000 2.387 118 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 118 S C 1.644 176.337 174.600 0.155 0.000 1.035 118 S CA 1.644 59.937 58.200 0.155 0.000 1.014 118 S CB -0.461 62.856 63.200 0.196 0.000 0.836 118 S HN 0.771 nan 8.310 nan 0.000 0.466 119 H N 1.463 120.541 119.070 0.013 0.000 2.607 119 H HA 0.360 4.916 4.556 -0.000 0.000 0.288 119 H C 0.262 175.587 175.328 -0.005 0.000 1.058 119 H CA 0.072 56.123 56.048 0.006 0.000 1.178 119 H CB -0.430 29.337 29.762 0.009 0.000 1.340 119 H HN 0.361 nan 8.280 nan 0.000 0.591 120 K N -0.156 120.293 120.400 0.081 0.000 3.653 120 K HA -0.200 4.120 4.320 -0.000 0.000 0.275 120 K C 0.141 176.756 176.600 0.024 0.000 0.962 120 K CA 0.528 56.831 56.287 0.027 0.000 0.773 120 K CB -1.325 31.179 32.500 0.005 0.000 1.463 120 K HN 0.500 nan 8.250 nan 0.000 0.450 121 A N 0.653 123.485 122.820 0.020 0.000 2.635 121 A HA 0.308 4.628 4.320 -0.000 0.000 0.279 121 A C -0.129 177.424 177.584 -0.052 0.000 1.122 121 A CA -0.301 51.728 52.037 -0.013 0.000 0.965 121 A CB 0.704 19.701 19.000 -0.004 0.000 1.221 121 A HN 0.222 nan 8.150 nan 0.000 0.566 122 I N 0.638 121.183 120.570 -0.042 0.000 2.582 122 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 122 I C -0.460 175.618 176.117 -0.066 0.000 1.066 122 I CA -0.571 60.694 61.300 -0.059 0.000 1.053 122 I CB 1.594 39.585 38.000 -0.015 0.000 1.241 122 I HN 0.215 nan 8.210 nan 0.000 0.421 123 M N 5.124 124.684 119.600 -0.067 0.000 2.591 123 M HA 0.671 5.151 4.480 -0.000 0.000 0.306 123 M C -0.956 175.323 176.300 -0.035 0.000 1.190 123 M CA -1.102 54.160 55.300 -0.062 0.000 0.889 123 M CB 2.921 35.491 32.600 -0.050 0.000 1.728 123 M HN 0.112 nan 8.290 nan 0.000 0.458 124 V N 1.385 121.273 119.914 -0.043 0.000 2.409 124 V HA 0.244 4.364 4.120 -0.000 0.000 0.290 124 V C 0.341 176.459 176.094 0.039 0.000 1.017 124 V CA -0.721 61.587 62.300 0.013 0.000 0.841 124 V CB 1.170 32.989 31.823 -0.006 0.000 1.003 124 V HN 1.102 nan 8.190 nan 0.000 0.426 125 N N 3.442 122.179 118.700 0.062 0.000 2.702 125 N HA -0.260 4.480 4.740 -0.000 0.000 0.261 125 N C 0.839 176.372 175.510 0.039 0.000 0.965 125 N CA 0.907 53.992 53.050 0.058 0.000 0.795 125 N CB -0.476 38.057 38.487 0.076 0.000 0.909 125 N HN 1.233 nan 8.380 nan 0.000 0.546 126 G N -0.343 108.469 108.800 0.021 0.000 1.838 126 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.067 126 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.067 126 G C -0.635 174.261 174.900 -0.007 0.000 1.666 126 G CA -0.268 44.838 45.100 0.010 0.000 1.135 126 G HN 0.375 nan 8.290 nan 0.000 0.333 127 R N -0.341 120.149 120.500 -0.016 0.000 2.810 127 R HA 0.743 5.083 4.340 -0.000 0.000 0.245 127 R C -0.049 176.216 176.300 -0.059 0.000 1.168 127 R CA -0.173 55.908 56.100 -0.031 0.000 1.096 127 R CB 1.437 31.722 30.300 -0.024 0.000 1.259 127 R HN 0.764 nan 8.270 nan 0.000 0.518 128 V N 1.344 121.222 119.914 -0.060 0.000 2.583 128 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 128 V C -0.903 175.125 176.094 -0.110 0.000 1.051 128 V CA -0.253 62.002 62.300 -0.075 0.000 1.010 128 V CB 1.090 32.882 31.823 -0.050 0.000 0.988 128 V HN 0.405 nan 8.190 nan 0.000 0.478 129 V N 7.597 127.420 119.914 -0.151 0.000 2.531 129 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 129 V C 0.512 176.539 176.094 -0.112 0.000 1.034 129 V CA -0.443 61.735 62.300 -0.203 0.000 0.865 129 V CB 1.596 33.132 31.823 -0.480 0.000 0.995 129 V HN 0.944 nan 8.190 nan 0.000 0.424 130 N N 2.862 121.526 118.700 -0.060 0.000 2.236 130 N HA 0.080 4.820 4.740 -0.000 0.000 0.196 130 N C 0.097 175.619 175.510 0.021 0.000 1.114 130 N CA -0.145 52.901 53.050 -0.007 0.000 0.859 130 N CB 0.745 39.232 38.487 0.001 0.000 0.982 130 N HN 0.458 nan 8.380 nan 0.000 0.493 131 I N 1.496 122.074 120.570 0.014 0.000 2.428 131 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 131 I C 1.411 177.595 176.117 0.111 0.000 1.019 131 I CA -0.490 60.853 61.300 0.072 0.000 1.351 131 I CB 1.118 39.183 38.000 0.108 0.000 1.412 131 I HN 0.019 nan 8.210 nan 0.000 0.513 132 A N 4.606 127.503 122.820 0.128 0.000 1.911 132 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 132 A C 2.124 179.821 177.584 0.188 0.000 1.189 132 A CA 1.184 53.312 52.037 0.151 0.000 0.639 132 A CB -0.571 18.512 19.000 0.137 0.000 0.839 132 A HN 0.774 nan 8.150 nan 0.000 0.449 133 S N -1.173 114.633 115.700 0.177 0.000 2.440 133 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 133 S C 0.819 175.531 174.600 0.186 0.000 1.010 133 S CA 0.532 58.845 58.200 0.189 0.000 0.972 133 S CB -0.965 62.317 63.200 0.136 0.000 0.774 133 S HN 0.531 nan 8.310 nan 0.000 0.501 134 Y N 3.338 123.675 120.300 0.061 0.000 2.921 134 Y HA 0.007 4.557 4.550 -0.000 0.000 0.366 134 Y C 0.530 176.432 175.900 0.004 0.000 1.280 134 Y CA 0.092 58.211 58.100 0.031 0.000 1.630 134 Y CB -0.103 38.372 38.460 0.025 0.000 1.151 134 Y HN 0.347 nan 8.280 nan 0.000 0.552 135 Q N 4.477 124.002 119.800 -0.459 0.000 2.304 135 Q HA 0.417 4.757 4.340 -0.000 0.000 0.260 135 Q C -1.380 174.267 176.000 -0.588 0.000 0.965 135 Q CA -0.296 55.264 55.803 -0.405 0.000 0.898 135 Q CB 0.804 29.364 28.738 -0.296 0.000 1.196 135 Q HN 0.546 nan 8.270 nan 0.000 0.402 136 V N 3.910 123.567 119.914 -0.428 0.000 2.435 136 V HA 0.512 4.631 4.120 -0.000 0.000 0.290 136 V C -0.143 175.630 176.094 -0.536 0.000 1.030 136 V CA -0.581 61.452 62.300 -0.446 0.000 0.881 136 V CB 1.424 32.920 31.823 -0.545 0.000 0.983 136 V HN 0.965 nan 8.190 nan 0.000 0.445 137 S N 6.046 121.586 115.700 -0.266 0.000 2.672 137 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 137 S C -2.588 172.083 174.600 0.117 0.000 1.207 137 S CA -1.501 56.643 58.200 -0.094 0.000 1.002 137 S CB 1.465 64.648 63.200 -0.029 0.000 0.998 137 S HN 0.588 nan 8.310 nan 0.000 0.542 138 P HA 0.209 nan 4.420 nan 0.000 0.272 138 P C -0.291 177.131 177.300 0.203 0.000 1.240 138 P CA -0.039 63.256 63.100 0.324 0.000 0.791 138 P CB 0.006 31.827 31.700 0.201 0.000 0.978 139 N N -1.835 116.972 118.700 0.179 0.000 2.713 139 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 139 N C -0.311 175.278 175.510 0.131 0.000 1.117 139 N CA 1.289 54.413 53.050 0.124 0.000 0.770 139 N CB -1.669 36.869 38.487 0.085 0.000 1.137 139 N HN 0.521 nan 8.380 nan 0.000 0.566 140 D N 0.331 120.841 120.400 0.183 0.000 2.280 140 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 140 D C -0.016 176.388 176.300 0.174 0.000 1.129 140 D CA -0.239 53.857 54.000 0.160 0.000 0.848 140 D CB 1.182 42.071 40.800 0.148 0.000 1.107 140 D HN -0.139 nan 8.370 nan 0.000 0.471 141 V N 3.273 123.265 119.914 0.130 0.000 2.732 141 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 141 V C 0.220 176.395 176.094 0.135 0.000 1.060 141 V CA -0.420 61.954 62.300 0.124 0.000 1.038 141 V CB 1.801 33.676 31.823 0.087 0.000 1.003 141 V HN 0.363 nan 8.190 nan 0.000 0.481 142 V N 4.918 124.928 119.914 0.160 0.000 2.555 142 V HA 0.611 4.730 4.120 -0.000 0.000 0.283 142 V C -0.283 175.924 176.094 0.189 0.000 1.020 142 V CA 0.058 62.464 62.300 0.177 0.000 0.883 142 V CB 1.795 33.766 31.823 0.246 0.000 1.030 142 V HN 1.023 nan 8.190 nan 0.000 0.448 143 S N 6.692 122.422 115.700 0.050 0.000 2.532 143 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 143 S C -0.286 174.175 174.600 -0.233 0.000 1.083 143 S CA -0.879 57.276 58.200 -0.075 0.000 1.025 143 S CB 1.749 64.924 63.200 -0.042 0.000 1.056 143 S HN 0.703 nan 8.310 nan 0.000 0.494 144 I N 1.872 122.150 120.570 -0.486 0.000 2.692 144 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 144 I C 1.019 177.007 176.117 -0.214 0.000 1.159 144 I CA -0.532 60.515 61.300 -0.422 0.000 1.423 144 I CB 0.304 37.974 38.000 -0.549 0.000 1.380 144 I HN 0.662 nan 8.210 nan 0.000 0.580 145 R N 4.437 124.850 120.500 -0.145 0.000 2.619 145 R HA -0.077 4.263 4.340 -0.000 0.000 0.268 145 R C 1.193 177.444 176.300 -0.082 0.000 0.990 145 R CA 0.348 56.394 56.100 -0.089 0.000 1.092 145 R CB 0.422 30.685 30.300 -0.061 0.000 0.935 145 R HN 0.579 nan 8.270 nan 0.000 0.415 146 E N 4.497 124.662 120.200 -0.059 0.000 2.058 146 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 146 E C 1.351 177.927 176.600 -0.040 0.000 0.997 146 E CA 2.148 58.520 56.400 -0.047 0.000 0.801 146 E CB -0.327 29.353 29.700 -0.033 0.000 0.746 146 E HN 0.697 nan 8.360 nan 0.000 0.450 147 K N 1.447 121.827 120.400 -0.033 0.000 2.097 147 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 147 K C 2.040 178.624 176.600 -0.027 0.000 1.050 147 K CA 1.489 57.762 56.287 -0.024 0.000 0.938 147 K CB -0.545 31.944 32.500 -0.018 0.000 0.718 147 K HN 0.115 nan 8.250 nan 0.000 0.442 148 A N 1.335 124.133 122.820 -0.036 0.000 2.072 148 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 148 A C 1.764 179.318 177.584 -0.050 0.000 1.156 148 A CA 0.583 52.598 52.037 -0.037 0.000 0.701 148 A CB -0.327 18.650 19.000 -0.038 0.000 0.816 148 A HN 0.293 nan 8.150 nan 0.000 0.458 149 K N 0.493 120.854 120.400 -0.066 0.000 2.189 149 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 149 K C 0.254 176.831 176.600 -0.039 0.000 1.046 149 K CA 1.250 57.494 56.287 -0.072 0.000 0.928 149 K CB -0.066 32.393 32.500 -0.070 0.000 0.720 149 K HN 0.249 nan 8.250 nan 0.000 0.458 150 K N 1.739 122.122 120.400 -0.028 0.000 3.226 150 K HA 0.030 4.350 4.320 -0.000 0.000 0.268 150 K C -0.353 176.240 176.600 -0.012 0.000 1.217 150 K CA 0.196 56.474 56.287 -0.015 0.000 1.242 150 K CB 0.160 32.653 32.500 -0.012 0.000 1.389 150 K HN 0.229 nan 8.250 nan 0.000 0.406 151 Q N 1.057 120.849 119.800 -0.014 0.000 2.400 151 Q HA 0.073 4.413 4.340 -0.000 0.000 0.255 151 Q C 0.753 176.753 176.000 -0.000 0.000 1.008 151 Q CA -0.215 55.583 55.803 -0.009 0.000 0.841 151 Q CB 0.998 29.727 28.738 -0.016 0.000 1.220 151 Q HN 0.385 nan 8.270 nan 0.000 0.474 152 S N 4.316 120.017 115.700 0.002 0.000 2.390 152 S HA -0.379 4.091 4.470 -0.000 0.000 0.234 152 S C 1.745 176.351 174.600 0.010 0.000 1.063 152 S CA 1.753 59.956 58.200 0.006 0.000 1.108 152 S CB -0.486 62.717 63.200 0.005 0.000 0.975 152 S HN 0.849 nan 8.310 nan 0.000 0.442 153 R N 1.120 121.626 120.500 0.010 0.000 2.091 153 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 153 R C 2.294 178.610 176.300 0.028 0.000 1.136 153 R CA 1.817 57.927 56.100 0.016 0.000 0.959 153 R CB -0.868 29.437 30.300 0.009 0.000 0.856 153 R HN 0.431 nan 8.270 nan 0.000 0.437 154 V N 1.334 121.267 119.914 0.031 0.000 2.488 154 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 154 V C 1.980 178.115 176.094 0.069 0.000 1.046 154 V CA 1.614 63.950 62.300 0.060 0.000 1.053 154 V CB -0.261 31.594 31.823 0.053 0.000 0.679 154 V HN 0.369 nan 8.190 nan 0.000 0.458 155 K N 0.369 120.795 120.400 0.044 0.000 2.152 155 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 155 K C 2.160 178.778 176.600 0.029 0.000 1.048 155 K CA 1.417 57.728 56.287 0.040 0.000 0.933 155 K CB -0.371 32.143 32.500 0.023 0.000 0.721 155 K HN 0.571 nan 8.250 nan 0.000 0.447 156 A N 1.486 124.321 122.820 0.024 0.000 1.968 156 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 156 A C 2.367 179.958 177.584 0.012 0.000 1.169 156 A CA 1.428 53.474 52.037 0.016 0.000 0.638 156 A CB -0.452 18.558 19.000 0.016 0.000 0.812 156 A HN 0.300 nan 8.150 nan 0.000 0.446 157 A N 0.087 122.922 122.820 0.026 0.000 1.883 157 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 157 A C 2.145 179.709 177.584 -0.034 0.000 1.186 157 A CA 1.626 53.671 52.037 0.013 0.000 0.624 157 A CB -0.652 18.383 19.000 0.058 0.000 0.822 157 A HN 0.472 nan 8.150 nan 0.000 0.444 158 L N -0.743 120.473 121.223 -0.012 0.000 2.046 158 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 158 L C 2.699 179.532 176.870 -0.063 0.000 1.077 158 L CA 1.847 56.656 54.840 -0.052 0.000 0.747 158 L CB -0.477 41.580 42.059 -0.003 0.000 0.896 158 L HN 0.621 nan 8.230 nan 0.000 0.432 159 E N 0.362 120.541 120.200 -0.035 0.000 2.058 159 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 159 E C 2.235 178.807 176.600 -0.046 0.000 0.997 159 E CA 1.159 57.539 56.400 -0.034 0.000 0.801 159 E CB 0.049 29.739 29.700 -0.017 0.000 0.746 159 E HN 0.306 nan 8.360 nan 0.000 0.450 160 L N 0.451 121.647 121.223 -0.045 0.000 2.261 160 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 160 L C 2.381 179.194 176.870 -0.095 0.000 1.114 160 L CA 1.607 56.417 54.840 -0.050 0.000 0.777 160 L CB -1.277 40.762 42.059 -0.033 0.000 0.910 160 L HN 0.238 nan 8.230 nan 0.000 0.440 161 A N -0.788 121.952 122.820 -0.133 0.000 1.984 161 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 161 A C 2.120 179.615 177.584 -0.149 0.000 1.173 161 A CA 0.355 52.278 52.037 -0.189 0.000 0.673 161 A CB -0.123 18.725 19.000 -0.253 0.000 0.830 161 A HN 0.374 nan 8.150 nan 0.000 0.453 162 E N -0.409 119.724 120.200 -0.111 0.000 2.097 162 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 162 E C 1.210 177.764 176.600 -0.076 0.000 1.000 162 E CA 1.307 57.654 56.400 -0.089 0.000 0.804 162 E CB -0.065 29.597 29.700 -0.063 0.000 0.740 162 E HN 0.598 nan 8.360 nan 0.000 0.454 163 Q N 0.878 120.639 119.800 -0.065 0.000 2.938 163 Q HA 0.121 4.461 4.340 -0.000 0.000 0.343 163 Q C -0.411 175.555 176.000 -0.057 0.000 1.185 163 Q CA 0.061 55.835 55.803 -0.049 0.000 0.939 163 Q CB -0.009 28.711 28.738 -0.030 0.000 1.480 163 Q HN 0.018 nan 8.270 nan 0.000 0.442 164 R N -1.228 119.222 120.500 -0.083 0.000 3.515 164 R HA 0.204 4.544 4.340 -0.000 0.000 0.239 164 R C 0.184 176.426 176.300 -0.098 0.000 1.336 164 R CA -0.324 55.717 56.100 -0.099 0.000 0.959 164 R CB 0.369 30.573 30.300 -0.160 0.000 1.524 164 R HN 0.154 nan 8.270 nan 0.000 0.466 165 E N 1.338 121.464 120.200 -0.123 0.000 2.162 165 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 165 E C -0.852 175.664 176.600 -0.141 0.000 0.953 165 E CA 0.687 57.025 56.400 -0.105 0.000 0.849 165 E CB 0.236 29.886 29.700 -0.083 0.000 0.810 165 E HN 0.392 nan 8.360 nan 0.000 0.470 166 K N 1.326 121.605 120.400 -0.202 0.000 6.527 166 K HA -0.099 4.221 4.320 -0.000 0.000 0.707 166 K C -2.353 174.056 176.600 -0.318 0.000 2.023 166 K CA 0.383 56.510 56.287 -0.267 0.000 1.629 166 K CB -0.661 31.708 32.500 -0.218 0.000 1.835 166 K HN 0.203 nan 8.250 nan 0.000 0.314 167 P HA -0.020 nan 4.420 nan 0.000 0.272 167 P C 0.246 177.210 177.300 -0.560 0.000 1.248 167 P CA 0.033 62.618 63.100 -0.859 0.000 0.799 167 P CB 0.441 30.838 31.700 -2.173 0.000 0.997 168 T N -2.522 111.818 114.554 -0.357 0.000 2.971 168 T HA 0.063 4.413 4.350 -0.000 0.000 0.252 168 T C 1.017 175.646 174.700 -0.119 0.000 1.022 168 T CA 0.111 62.120 62.100 -0.151 0.000 0.980 168 T CB -0.393 68.481 68.868 0.010 0.000 1.044 168 T HN 0.620 nan 8.240 nan 0.000 0.501 169 W N 3.325 124.529 121.300 -0.159 0.000 3.204 169 W HA 0.537 5.197 4.660 -0.000 0.000 0.249 169 W C -0.549 175.776 176.519 -0.322 0.000 1.322 169 W CA -0.846 56.357 57.345 -0.236 0.000 1.593 169 W CB -0.731 28.559 29.460 -0.283 0.000 1.122 169 W HN 0.046 nan 8.180 nan 0.000 0.710 170 L N -1.089 119.849 121.223 -0.476 0.000 2.643 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.256 170 L C -0.518 176.174 176.870 -0.295 0.000 0.931 170 L CA -2.140 52.479 54.840 -0.369 0.000 0.895 170 L CB 0.601 42.401 42.059 -0.431 0.000 1.430 170 L HN 0.156 nan 8.230 nan 0.000 0.419 171 E N 1.222 121.320 120.200 -0.170 0.000 2.283 171 E HA 0.755 5.105 4.350 -0.000 0.000 0.267 171 E C -0.987 175.542 176.600 -0.118 0.000 1.045 171 E CA -1.097 55.224 56.400 -0.132 0.000 0.884 171 E CB 2.741 32.397 29.700 -0.073 0.000 1.106 171 E HN 0.745 nan 8.360 nan 0.000 0.408 172 V N 1.991 121.839 119.914 -0.111 0.000 2.671 172 V HA 0.127 4.247 4.120 -0.000 0.000 0.292 172 V C -1.784 174.276 176.094 -0.057 0.000 1.115 172 V CA -0.836 61.407 62.300 -0.094 0.000 0.918 172 V CB 1.657 33.362 31.823 -0.196 0.000 1.036 172 V HN 0.865 nan 8.190 nan 0.000 0.445 173 D N 5.773 126.172 120.400 -0.001 0.000 2.374 173 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 173 D C 0.987 177.312 176.300 0.042 0.000 1.229 173 D CA 0.472 54.480 54.000 0.012 0.000 0.895 173 D CB 1.787 42.602 40.800 0.024 0.000 1.046 173 D HN 0.783 nan 8.370 nan 0.000 0.498 174 A N 3.117 125.946 122.820 0.015 0.000 2.239 174 A HA 0.191 4.511 4.320 -0.000 0.000 0.209 174 A C 1.740 179.352 177.584 0.047 0.000 1.171 174 A CA 0.899 52.958 52.037 0.038 0.000 0.768 174 A CB -0.001 18.993 19.000 -0.010 0.000 0.790 174 A HN 0.591 nan 8.150 nan 0.000 0.478 175 G N 0.271 109.091 108.800 0.034 0.000 2.508 175 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.212 175 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.212 175 G C 1.456 176.375 174.900 0.031 0.000 1.206 175 G CA 0.747 45.862 45.100 0.025 0.000 0.822 175 G HN 0.509 nan 8.290 nan 0.000 0.550 176 K N 0.202 120.622 120.400 0.033 0.000 2.442 176 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 176 K C 0.828 177.452 176.600 0.039 0.000 1.042 176 K CA 0.191 56.495 56.287 0.028 0.000 0.958 176 K CB -0.579 31.936 32.500 0.026 0.000 0.766 176 K HN 0.280 nan 8.250 nan 0.000 0.474 177 M N 1.319 120.973 119.600 0.090 0.000 3.655 177 M HA -0.215 4.265 4.480 -0.000 0.000 0.163 177 M C -0.980 175.406 176.300 0.144 0.000 1.450 177 M CA 1.140 56.540 55.300 0.166 0.000 0.973 177 M CB -1.428 31.190 32.600 0.029 0.000 1.310 177 M HN 0.469 nan 8.290 nan 0.000 0.488 178 E N 0.847 121.233 120.200 0.309 0.000 2.670 178 E HA 0.501 4.851 4.350 -0.000 0.000 0.349 178 E C -0.261 176.493 176.600 0.256 0.000 0.918 178 E CA 0.107 56.665 56.400 0.263 0.000 0.774 178 E CB 0.962 30.723 29.700 0.103 0.000 1.409 178 E HN 0.549 nan 8.360 nan 0.000 0.397 179 G N 1.316 110.314 108.800 0.331 0.000 2.543 179 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 179 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 179 G C -0.522 174.453 174.900 0.124 0.000 1.310 179 G CA -0.323 44.855 45.100 0.129 0.000 1.025 179 G HN 0.315 nan 8.290 nan 0.000 0.502 180 T N 0.225 114.827 114.554 0.080 0.000 3.262 180 T HA 0.127 4.477 4.350 -0.000 0.000 0.336 180 T C -0.682 174.092 174.700 0.124 0.000 0.911 180 T CA -0.393 61.773 62.100 0.110 0.000 1.154 180 T CB 0.386 69.294 68.868 0.067 0.000 1.007 180 T HN 0.419 nan 8.240 nan 0.000 0.488 181 F N 4.384 124.376 119.950 0.070 0.000 2.390 181 F HA 0.041 4.568 4.527 -0.000 0.000 0.339 181 F C 1.594 177.454 175.800 0.100 0.000 1.161 181 F CA 0.543 58.607 58.000 0.107 0.000 0.940 181 F CB 0.210 39.294 39.000 0.140 0.000 1.022 181 F HN 0.483 nan 8.300 nan 0.000 0.572 182 K N 4.609 124.963 120.400 -0.077 0.000 1.973 182 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 182 K C 0.211 176.821 176.600 0.017 0.000 1.045 182 K CA 1.272 57.550 56.287 -0.015 0.000 0.937 182 K CB 0.258 32.721 32.500 -0.062 0.000 0.721 182 K HN 0.647 nan 8.250 nan 0.000 0.438 183 R N -0.017 120.436 120.500 -0.078 0.000 2.774 183 R HA 0.349 4.689 4.340 -0.000 0.000 0.272 183 R C -1.092 175.178 176.300 -0.050 0.000 1.000 183 R CA -1.142 54.961 56.100 0.005 0.000 0.906 183 R CB 0.957 31.269 30.300 0.020 0.000 1.227 183 R HN -0.217 nan 8.270 nan 0.000 0.468 184 K N 2.309 122.749 120.400 0.067 0.000 2.448 184 K HA 0.135 4.455 4.320 -0.000 0.000 0.278 184 K C -2.055 174.456 176.600 -0.148 0.000 1.009 184 K CA -1.384 54.924 56.287 0.035 0.000 0.995 184 K CB 0.364 32.892 32.500 0.048 0.000 0.917 184 K HN 0.481 nan 8.250 nan 0.000 0.481 185 P HA 0.000 nan 4.420 nan 0.000 0.267 185 P C 0.497 177.619 177.300 -0.297 0.000 1.209 185 P CA 0.108 62.857 63.100 -0.586 0.000 0.763 185 P CB 0.805 31.839 31.700 -1.109 0.000 0.816 186 E N 3.475 123.568 120.200 -0.178 0.000 1.949 186 E HA -0.174 4.176 4.350 -0.000 0.000 0.205 186 E C 1.456 177.985 176.600 -0.118 0.000 0.957 186 E CA 1.487 57.824 56.400 -0.106 0.000 0.886 186 E CB 0.039 29.709 29.700 -0.050 0.000 0.824 186 E HN 0.490 nan 8.360 nan 0.000 0.555 187 R N -1.542 118.904 120.500 -0.090 0.000 3.080 187 R HA -0.004 4.336 4.340 -0.000 0.000 0.058 187 R C 2.058 178.334 176.300 -0.041 0.000 0.799 187 R CA 1.186 57.240 56.100 -0.076 0.000 2.610 187 R CB -0.743 29.526 30.300 -0.051 0.000 1.404 187 R HN 0.171 nan 8.270 nan 0.000 0.489 188 S N 1.031 116.720 115.700 -0.018 0.000 2.420 188 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 188 S C 1.054 175.668 174.600 0.024 0.000 1.023 188 S CA 1.712 59.915 58.200 0.006 0.000 0.991 188 S CB -0.477 62.729 63.200 0.010 0.000 0.792 188 S HN 0.664 nan 8.310 nan 0.000 0.488 189 D N 0.743 121.158 120.400 0.026 0.000 2.327 189 D HA 0.146 4.786 4.640 -0.000 0.000 0.205 189 D C 1.670 178.032 176.300 0.104 0.000 0.989 189 D CA 0.046 54.103 54.000 0.095 0.000 0.873 189 D CB -0.321 40.582 40.800 0.171 0.000 0.955 189 D HN 0.452 nan 8.370 nan 0.000 0.515 190 L N 0.148 121.355 121.223 -0.027 0.000 2.253 190 L HA 0.179 4.519 4.340 -0.000 0.000 0.205 190 L C 0.441 177.330 176.870 0.031 0.000 1.078 190 L CA 0.174 54.981 54.840 -0.055 0.000 0.805 190 L CB 0.042 41.969 42.059 -0.221 0.000 0.963 190 L HN -0.120 nan 8.230 nan 0.000 0.459 191 S N 0.030 115.741 115.700 0.019 0.000 2.589 191 S HA 0.393 4.863 4.470 -0.000 0.000 0.256 191 S C 0.220 174.858 174.600 0.064 0.000 1.383 191 S CA 0.092 58.314 58.200 0.038 0.000 0.983 191 S CB 1.050 64.267 63.200 0.028 0.000 0.908 191 S HN 0.588 nan 8.310 nan 0.000 0.572 192 A N 0.383 123.241 122.820 0.064 0.000 5.274 192 A HA 0.529 4.849 4.320 -0.000 0.000 0.127 192 A C -1.237 176.380 177.584 0.056 0.000 1.033 192 A CA -0.604 51.476 52.037 0.072 0.000 1.722 192 A CB -0.427 18.633 19.000 0.100 0.000 2.569 192 A HN 0.571 nan 8.150 nan 0.000 1.155 193 D N 1.307 121.738 120.400 0.052 0.000 2.690 193 D HA 0.321 4.961 4.640 -0.000 0.000 0.236 193 D C -0.022 176.292 176.300 0.022 0.000 1.218 193 D CA 0.398 54.418 54.000 0.034 0.000 0.829 193 D CB -0.244 40.570 40.800 0.023 0.000 1.009 193 D HN 0.494 nan 8.370 nan 0.000 0.482 194 I N -2.200 118.386 120.570 0.027 0.000 2.390 194 I HA 0.438 4.608 4.170 -0.000 0.000 0.283 194 I C -0.819 175.284 176.117 -0.023 0.000 1.016 194 I CA -0.987 60.318 61.300 0.008 0.000 1.151 194 I CB 1.041 39.065 38.000 0.041 0.000 1.293 194 I HN -0.297 nan 8.210 nan 0.000 0.458 195 N N 7.221 125.867 118.700 -0.091 0.000 2.508 195 N HA -0.000 4.740 4.740 -0.000 0.000 0.253 195 N C 1.327 176.614 175.510 -0.372 0.000 1.145 195 N CA -0.164 52.743 53.050 -0.237 0.000 0.973 195 N CB 0.694 38.960 38.487 -0.369 0.000 1.305 195 N HN 0.696 nan 8.380 nan 0.000 0.506 196 E N 3.223 123.326 120.200 -0.162 0.000 2.068 196 E HA -0.357 3.993 4.350 -0.000 0.000 0.207 196 E C 1.152 177.673 176.600 -0.132 0.000 1.032 196 E CA 2.047 58.390 56.400 -0.094 0.000 0.839 196 E CB -1.002 28.691 29.700 -0.012 0.000 0.758 196 E HN 0.808 nan 8.360 nan 0.000 0.457 197 H N 1.290 120.376 119.070 0.027 0.000 2.362 197 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 197 H C 2.492 177.845 175.328 0.042 0.000 1.113 197 H CA 1.913 57.982 56.048 0.034 0.000 1.253 197 H CB -0.890 28.887 29.762 0.026 0.000 1.363 197 H HN 0.123 nan 8.280 nan 0.000 0.494 198 L N 0.878 121.873 121.223 -0.380 0.000 1.944 198 L HA -0.205 4.135 4.340 -0.000 0.000 0.218 198 L C 2.832 179.681 176.870 -0.035 0.000 1.075 198 L CA 2.200 56.959 54.840 -0.136 0.000 0.767 198 L CB -0.756 41.173 42.059 -0.216 0.000 0.890 198 L HN 0.526 nan 8.230 nan 0.000 0.434 199 I N -2.208 118.335 120.570 -0.045 0.000 2.800 199 I HA -0.183 3.987 4.170 -0.000 0.000 0.266 199 I C 2.105 178.217 176.117 -0.009 0.000 1.249 199 I CA 0.815 62.125 61.300 0.017 0.000 1.458 199 I CB -0.406 37.625 38.000 0.051 0.000 1.093 199 I HN 0.039 nan 8.210 nan 0.000 0.466 200 V N 1.990 121.936 119.914 0.052 0.000 2.283 200 V HA -0.163 3.957 4.120 -0.000 0.000 0.239 200 V C 2.520 178.681 176.094 0.112 0.000 1.035 200 V CA 1.884 64.278 62.300 0.157 0.000 1.018 200 V CB -0.741 31.196 31.823 0.191 0.000 0.658 200 V HN 0.382 nan 8.190 nan 0.000 0.459 201 E N 0.182 120.448 120.200 0.109 0.000 2.136 201 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 201 E C 2.132 178.768 176.600 0.061 0.000 1.019 201 E CA 1.880 58.335 56.400 0.092 0.000 0.819 201 E CB -0.391 29.366 29.700 0.095 0.000 0.739 201 E HN 0.401 nan 8.360 nan 0.000 0.458 202 L N -0.029 121.228 121.223 0.057 0.000 2.012 202 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 202 L C 2.133 178.997 176.870 -0.010 0.000 1.073 202 L CA 1.766 56.619 54.840 0.022 0.000 0.748 202 L CB -0.308 41.785 42.059 0.057 0.000 0.891 202 L HN 0.152 nan 8.230 nan 0.000 0.431 203 Y N -0.931 119.193 120.300 -0.294 0.000 2.243 203 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 203 Y C 1.939 177.651 175.900 -0.313 0.000 1.124 203 Y CA 0.465 58.283 58.100 -0.469 0.000 1.159 203 Y CB -0.308 37.440 38.460 -1.186 0.000 1.008 203 Y HN 0.252 nan 8.280 nan 0.000 0.527 204 S N 1.377 117.055 115.700 -0.037 0.000 4.051 204 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 204 S C -0.262 174.377 174.600 0.066 0.000 1.289 204 S CA -0.347 57.919 58.200 0.110 0.000 0.907 204 S CB -0.420 62.900 63.200 0.201 0.000 1.603 204 S HN 0.305 nan 8.310 nan 0.000 0.453 205 K N 0.000 120.421 120.400 0.035 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.305 56.287 0.030 0.000 0.838 205 K CB 0.000 32.512 32.500 0.020 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543