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 2i2u_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 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 R N 2.671 123.211 120.500 0.067 0.000 4.902 2 R HA 0.207 4.547 4.340 -0.000 0.000 0.201 2 R C 0.586 176.997 176.300 0.184 0.000 2.020 2 R CA 0.401 56.562 56.100 0.102 0.000 1.674 2 R CB -0.842 29.503 30.300 0.075 0.000 1.349 2 R HN 1.477 nan 8.270 nan 0.000 0.813 3 Y N 0.831 121.139 120.300 0.014 0.000 2.818 3 Y HA -0.432 4.118 4.550 -0.000 0.000 0.487 3 Y C 0.815 176.723 175.900 0.012 0.000 1.146 3 Y CA 1.775 59.883 58.100 0.014 0.000 2.839 3 Y CB -1.073 37.394 38.460 0.012 0.000 0.893 3 Y HN 0.401 nan 8.280 nan 0.000 0.545 4 L N -0.482 120.657 121.223 -0.141 0.000 4.107 4 L HA -0.305 4.035 4.340 -0.000 0.000 0.437 4 L C 0.975 177.560 176.870 -0.475 0.000 1.128 4 L CA 0.971 55.676 54.840 -0.225 0.000 0.980 4 L CB -2.047 39.942 42.059 -0.118 0.000 1.878 4 L HN 0.838 nan 8.230 nan 0.000 1.047 5 G N -0.603 107.505 108.800 -1.152 0.000 2.971 5 G HA2 0.616 4.576 3.960 -0.000 0.000 0.235 5 G HA3 0.616 4.576 3.960 -0.000 0.000 0.235 5 G C -2.455 172.085 174.900 -0.599 0.000 1.351 5 G CA -0.619 43.802 45.100 -1.133 0.000 1.039 5 G HN 0.043 nan 8.290 nan 0.000 0.563 6 P HA 0.089 nan 4.420 nan 0.000 0.262 6 P C 0.356 177.839 177.300 0.304 0.000 1.455 6 P CA 0.010 63.161 63.100 0.086 0.000 1.217 6 P CB 0.279 32.039 31.700 0.100 0.000 1.625 7 K N 3.200 123.754 120.400 0.257 0.000 1.976 7 K HA -0.230 4.090 4.320 -0.000 0.000 0.233 7 K C 1.901 178.595 176.600 0.157 0.000 1.032 7 K CA 1.059 57.502 56.287 0.260 0.000 1.032 7 K CB -1.364 31.215 32.500 0.131 0.000 0.733 7 K HN 0.175 nan 8.250 nan 0.000 0.448 8 L N 1.711 122.990 121.223 0.093 0.000 2.197 8 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 8 L C 2.383 179.283 176.870 0.049 0.000 1.095 8 L CA 1.830 56.704 54.840 0.055 0.000 0.764 8 L CB -0.828 41.261 42.059 0.049 0.000 0.897 8 L HN 0.447 nan 8.230 nan 0.000 0.436 9 K N 0.307 120.755 120.400 0.079 0.000 2.160 9 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 9 K C 2.081 178.697 176.600 0.028 0.000 1.047 9 K CA 1.379 57.706 56.287 0.068 0.000 0.930 9 K CB -0.187 32.381 32.500 0.114 0.000 0.720 9 K HN 0.427 nan 8.250 nan 0.000 0.450 10 L N 0.543 121.762 121.223 -0.006 0.000 2.046 10 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 10 L C 2.517 179.352 176.870 -0.059 0.000 1.077 10 L CA 1.309 56.096 54.840 -0.088 0.000 0.747 10 L CB -0.637 41.312 42.059 -0.183 0.000 0.896 10 L HN 0.082 nan 8.230 nan 0.000 0.432 11 S N -0.048 115.629 115.700 -0.039 0.000 2.372 11 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 11 S C 2.022 176.608 174.600 -0.023 0.000 1.044 11 S CA 1.640 59.819 58.200 -0.034 0.000 1.050 11 S CB -0.377 62.816 63.200 -0.013 0.000 0.901 11 S HN 0.348 nan 8.310 nan 0.000 0.447 12 R N 0.733 121.228 120.500 -0.009 0.000 2.134 12 R HA -0.095 4.245 4.340 -0.000 0.000 0.248 12 R C 1.457 177.751 176.300 -0.010 0.000 1.143 12 R CA 1.446 57.544 56.100 -0.002 0.000 0.957 12 R CB -0.190 30.114 30.300 0.006 0.000 0.867 12 R HN 0.086 nan 8.270 nan 0.000 0.441 13 R N 0.619 121.107 120.500 -0.019 0.000 4.138 13 R HA -0.001 4.339 4.340 -0.000 0.000 0.206 13 R C -0.428 175.851 176.300 -0.035 0.000 1.667 13 R CA 0.561 56.647 56.100 -0.024 0.000 1.481 13 R CB 0.021 30.304 30.300 -0.029 0.000 1.388 13 R HN 0.155 nan 8.270 nan 0.000 0.776 14 E N -0.084 120.099 120.200 -0.029 0.000 1.167 14 E HA 0.050 4.400 4.350 -0.000 0.000 0.205 14 E C 0.589 177.174 176.600 -0.025 0.000 0.977 14 E CA 0.825 57.204 56.400 -0.034 0.000 0.902 14 E CB -0.567 29.102 29.700 -0.051 0.000 4.818 14 E HN 0.390 nan 8.360 nan 0.000 0.613 15 G N 0.759 109.549 108.800 -0.018 0.000 2.153 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 15 G C 0.303 175.199 174.900 -0.007 0.000 0.994 15 G CA 0.958 46.054 45.100 -0.007 0.000 0.698 15 G HN 0.274 nan 8.290 nan 0.000 0.521 16 T N -0.829 113.711 114.554 -0.024 0.000 2.918 16 T HA 0.479 4.829 4.350 -0.000 0.000 0.286 16 T C 1.037 175.719 174.700 -0.030 0.000 1.026 16 T CA 0.317 62.396 62.100 -0.034 0.000 1.031 16 T CB 1.748 70.565 68.868 -0.085 0.000 1.046 16 T HN 0.116 nan 8.240 nan 0.000 0.479 17 D N 0.899 121.303 120.400 0.007 0.000 2.178 17 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 17 D C 1.555 177.859 176.300 0.007 0.000 0.980 17 D CA 0.869 54.913 54.000 0.074 0.000 0.842 17 D CB -0.029 40.917 40.800 0.244 0.000 0.948 17 D HN 0.339 nan 8.370 nan 0.000 0.472 18 L N -1.791 119.303 121.223 -0.214 0.000 5.279 18 L HA -0.324 4.016 4.340 -0.000 0.000 0.428 18 L C 0.943 177.668 176.870 -0.241 0.000 0.974 18 L CA 1.639 56.290 54.840 -0.315 0.000 1.338 18 L CB -2.009 39.967 42.059 -0.139 0.000 1.740 18 L HN 0.485 nan 8.230 nan 0.000 0.657 19 F N -2.662 117.267 119.950 -0.035 0.000 2.890 19 F HA -0.344 4.183 4.527 -0.000 0.000 0.346 19 F C 1.140 176.861 175.800 -0.131 0.000 0.660 19 F CA 0.359 58.327 58.000 -0.054 0.000 1.091 19 F CB -1.416 37.514 39.000 -0.118 0.000 1.535 19 F HN 0.149 nan 8.300 nan 0.000 0.314 20 L N 1.506 122.760 121.223 0.050 0.000 2.417 20 L HA 0.208 4.548 4.340 -0.000 0.000 0.268 20 L C 1.471 178.367 176.870 0.043 0.000 1.158 20 L CA -0.439 54.401 54.840 0.000 0.000 0.819 20 L CB 0.597 42.650 42.059 -0.010 0.000 1.112 20 L HN 0.068 nan 8.230 nan 0.000 0.458 21 K N 1.518 121.942 120.400 0.040 0.000 3.069 21 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 21 K C 0.176 176.819 176.600 0.071 0.000 1.082 21 K CA 0.650 56.969 56.287 0.054 0.000 0.782 21 K CB -0.891 31.640 32.500 0.052 0.000 1.230 21 K HN 0.742 nan 8.250 nan 0.000 0.488 22 S N 0.209 115.965 115.700 0.093 0.000 3.024 22 S HA 0.363 4.833 4.470 -0.000 0.000 0.316 22 S C 0.532 175.193 174.600 0.102 0.000 1.197 22 S CA 0.278 58.554 58.200 0.128 0.000 1.097 22 S CB 0.104 63.440 63.200 0.226 0.000 1.471 22 S HN 0.466 nan 8.310 nan 0.000 0.543 23 G N 2.152 110.994 108.800 0.070 0.000 2.552 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.318 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.318 23 G C 0.876 175.797 174.900 0.035 0.000 1.240 23 G CA -0.688 44.442 45.100 0.050 0.000 1.002 23 G HN 0.503 nan 8.290 nan 0.000 0.493 24 V N -0.431 119.496 119.914 0.022 0.000 2.688 24 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 24 V C 1.385 177.486 176.094 0.012 0.000 1.084 24 V CA 2.067 64.373 62.300 0.009 0.000 1.103 24 V CB -1.389 30.437 31.823 0.005 0.000 0.688 24 V HN 0.746 nan 8.190 nan 0.000 0.480 25 R N -0.719 119.793 120.500 0.019 0.000 2.832 25 R HA 0.873 5.213 4.340 -0.000 0.000 0.271 25 R C -0.286 176.031 176.300 0.029 0.000 0.996 25 R CA 0.084 56.196 56.100 0.020 0.000 0.977 25 R CB 1.942 32.252 30.300 0.018 0.000 1.168 25 R HN -0.073 nan 8.270 nan 0.000 0.482 26 A N 0.559 123.397 122.820 0.030 0.000 3.429 26 A HA 0.175 4.495 4.320 -0.000 0.000 0.133 26 A C 0.178 177.783 177.584 0.035 0.000 1.330 26 A CA 0.266 52.325 52.037 0.038 0.000 1.443 26 A CB -0.774 18.258 19.000 0.052 0.000 1.231 26 A HN 0.806 nan 8.150 nan 0.000 0.553 27 I N 0.556 121.147 120.570 0.035 0.000 4.586 27 I HA -0.366 3.804 4.170 -0.000 0.000 0.195 27 I C 0.644 176.783 176.117 0.036 0.000 1.533 27 I CA 1.420 62.739 61.300 0.031 0.000 1.320 27 I CB -1.481 36.533 38.000 0.023 0.000 2.386 27 I HN 0.622 nan 8.210 nan 0.000 0.279 28 D N -1.301 119.125 120.400 0.044 0.000 2.429 28 D HA -0.203 4.437 4.640 -0.000 0.000 0.162 28 D C 0.967 177.287 176.300 0.033 0.000 1.615 28 D CA 2.089 56.116 54.000 0.045 0.000 1.630 28 D CB -0.909 39.920 40.800 0.048 0.000 1.347 28 D HN 0.575 nan 8.370 nan 0.000 0.454 29 T N -0.322 114.249 114.554 0.028 0.000 3.568 29 T HA 0.208 4.558 4.350 -0.000 0.000 0.406 29 T C 0.996 175.709 174.700 0.022 0.000 1.191 29 T CA 0.853 62.966 62.100 0.022 0.000 1.041 29 T CB 0.140 69.019 68.868 0.019 0.000 1.593 29 T HN 0.117 nan 8.240 nan 0.000 0.529 30 K N -1.122 119.289 120.400 0.018 0.000 3.048 30 K HA -0.152 4.168 4.320 -0.000 0.000 0.274 30 K C 0.312 176.923 176.600 0.018 0.000 1.098 30 K CA 0.878 57.175 56.287 0.017 0.000 0.807 30 K CB -2.152 30.359 32.500 0.018 0.000 1.217 30 K HN 0.633 nan 8.250 nan 0.000 0.477 31 C N -1.568 117.743 119.300 0.018 0.000 3.935 31 C HA 0.232 4.692 4.460 -0.000 0.000 0.301 31 C C 0.606 175.605 174.990 0.015 0.000 1.874 31 C CA -0.473 58.556 59.018 0.019 0.000 1.723 31 C CB 0.239 27.992 27.740 0.022 0.000 3.192 31 C HN 0.517 nan 8.230 nan 0.000 0.577 32 K N 0.584 120.993 120.400 0.014 0.000 3.104 32 K HA -0.235 4.085 4.320 -0.000 0.000 0.285 32 K C 0.110 176.717 176.600 0.012 0.000 1.136 32 K CA 0.474 56.768 56.287 0.011 0.000 0.842 32 K CB -1.619 30.887 32.500 0.009 0.000 1.217 32 K HN 0.805 nan 8.250 nan 0.000 0.467 33 I N 0.817 121.395 120.570 0.013 0.000 2.948 33 I HA -0.176 3.994 4.170 -0.000 0.000 0.290 33 I C 1.679 177.802 176.117 0.010 0.000 1.226 33 I CA 1.257 62.563 61.300 0.011 0.000 1.413 33 I CB 0.334 38.342 38.000 0.012 0.000 1.352 33 I HN 0.618 nan 8.210 nan 0.000 0.597 34 E N 2.113 122.317 120.200 0.007 0.000 3.870 34 E HA -0.372 3.977 4.350 -0.000 0.000 0.329 34 E C 0.659 177.264 176.600 0.008 0.000 0.702 34 E CA 1.895 58.299 56.400 0.006 0.000 1.174 34 E CB -0.639 29.066 29.700 0.008 0.000 1.619 34 E HN 0.901 nan 8.360 nan 0.000 0.441 35 Q N -0.597 119.208 119.800 0.010 0.000 2.525 35 Q HA 0.403 4.743 4.340 -0.000 0.000 0.203 35 Q C 0.537 176.545 176.000 0.013 0.000 0.947 35 Q CA 0.835 56.645 55.803 0.011 0.000 0.881 35 Q CB 0.764 29.509 28.738 0.011 0.000 1.049 35 Q HN 0.242 nan 8.270 nan 0.000 0.600 36 A N 0.895 123.723 122.820 0.013 0.000 2.943 36 A HA 0.400 4.720 4.320 -0.000 0.000 0.327 36 A C -2.343 175.249 177.584 0.014 0.000 1.141 36 A CA -1.111 50.936 52.037 0.015 0.000 0.773 36 A CB 0.502 19.509 19.000 0.010 0.000 1.143 36 A HN -0.013 nan 8.150 nan 0.000 0.463 37 P HA -0.051 nan 4.420 nan 0.000 0.222 37 P C 0.962 178.272 177.300 0.016 0.000 1.142 37 P CA 2.107 65.213 63.100 0.011 0.000 0.788 37 P CB 0.405 32.108 31.700 0.006 0.000 0.767 38 G N -2.017 106.796 108.800 0.023 0.000 2.682 38 G HA2 0.272 4.232 3.960 -0.000 0.000 0.303 38 G HA3 0.272 4.232 3.960 -0.000 0.000 0.303 38 G C 0.036 174.944 174.900 0.013 0.000 1.341 38 G CA -0.036 45.079 45.100 0.025 0.000 0.784 38 G HN -0.100 nan 8.290 nan 0.000 0.497 39 Q N -0.961 118.837 119.800 -0.002 0.000 2.217 39 Q HA -0.187 4.153 4.340 -0.000 0.000 0.209 39 Q C 1.088 176.997 176.000 -0.153 0.000 0.988 39 Q CA 2.553 58.311 55.803 -0.074 0.000 0.878 39 Q CB -0.203 28.488 28.738 -0.079 0.000 0.909 39 Q HN 0.574 nan 8.270 nan 0.000 0.424 40 H N -1.709 117.365 119.070 0.006 0.000 2.784 40 H HA 0.332 4.888 4.556 -0.000 0.000 0.273 40 H C 1.420 176.750 175.328 0.003 0.000 1.112 40 H CA 0.446 56.497 56.048 0.005 0.000 1.162 40 H CB 0.500 30.265 29.762 0.004 0.000 1.586 40 H HN 0.450 nan 8.280 nan 0.000 0.548 41 G N 0.986 109.845 108.800 0.098 0.000 2.469 41 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 41 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 41 G C 1.469 176.400 174.900 0.052 0.000 1.150 41 G CA 0.816 45.952 45.100 0.060 0.000 0.763 41 G HN 0.381 nan 8.290 nan 0.000 0.561 42 A N -0.134 122.715 122.820 0.048 0.000 2.233 42 A HA 0.398 4.718 4.320 -0.000 0.000 0.230 42 A C 0.805 178.422 177.584 0.055 0.000 1.347 42 A CA 0.105 52.166 52.037 0.039 0.000 1.087 42 A CB -0.133 18.882 19.000 0.024 0.000 0.871 42 A HN 0.142 nan 8.150 nan 0.000 0.519 43 R N 0.077 120.620 120.500 0.072 0.000 2.686 43 R HA 0.290 4.630 4.340 -0.000 0.000 0.286 43 R C -0.606 175.714 176.300 0.033 0.000 0.969 43 R CA -0.731 55.410 56.100 0.069 0.000 0.898 43 R CB 1.229 31.603 30.300 0.124 0.000 1.183 43 R HN 0.353 nan 8.270 nan 0.000 0.456 44 K N 4.503 124.914 120.400 0.018 0.000 2.351 44 K HA 0.076 4.396 4.320 -0.000 0.000 0.287 44 K C -1.353 175.243 176.600 -0.007 0.000 1.068 44 K CA -0.816 55.474 56.287 0.005 0.000 0.998 44 K CB 0.512 33.015 32.500 0.004 0.000 0.968 44 K HN 0.327 nan 8.250 nan 0.000 0.464 45 P HA 0.155 nan 4.420 nan 0.000 0.239 45 P C 0.118 177.408 177.300 -0.016 0.000 1.215 45 P CA 0.255 63.344 63.100 -0.018 0.000 0.654 45 P CB 0.552 32.244 31.700 -0.014 0.000 1.146 46 R N -3.246 117.246 120.500 -0.014 0.000 2.843 46 R HA 0.196 4.536 4.340 -0.000 0.000 0.045 46 R C -0.412 175.882 176.300 -0.010 0.000 0.808 46 R CA -0.214 55.879 56.100 -0.011 0.000 2.872 46 R CB -0.482 29.812 30.300 -0.010 0.000 1.270 46 R HN 0.256 nan 8.270 nan 0.000 0.510 47 L N 3.065 124.280 121.223 -0.013 0.000 3.010 47 L HA -0.163 4.177 4.340 -0.000 0.000 0.571 47 L C -0.817 176.047 176.870 -0.010 0.000 1.001 47 L CA 0.632 55.462 54.840 -0.018 0.000 1.301 47 L CB -0.642 41.403 42.059 -0.024 0.000 1.494 47 L HN 0.303 nan 8.230 nan 0.000 0.722 48 S N 3.867 119.567 115.700 0.001 0.000 2.672 48 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 48 S C 1.038 175.651 174.600 0.022 0.000 1.207 48 S CA -0.235 57.977 58.200 0.021 0.000 1.002 48 S CB 1.333 64.562 63.200 0.049 0.000 0.998 48 S HN 0.652 nan 8.310 nan 0.000 0.542 49 D N 0.627 121.047 120.400 0.033 0.000 2.204 49 D HA -0.222 4.418 4.640 -0.000 0.000 0.189 49 D C 1.493 177.827 176.300 0.057 0.000 1.006 49 D CA 1.825 55.844 54.000 0.032 0.000 0.855 49 D CB -0.340 40.483 40.800 0.037 0.000 0.946 49 D HN 0.664 nan 8.370 nan 0.000 0.448 50 Y N 1.288 121.567 120.300 -0.035 0.000 2.207 50 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 50 Y C 2.256 178.134 175.900 -0.038 0.000 1.156 50 Y CA 1.859 59.937 58.100 -0.037 0.000 1.182 50 Y CB -0.799 37.644 38.460 -0.029 0.000 0.979 50 Y HN -0.012 nan 8.280 nan 0.000 0.521 51 G N 0.348 109.034 108.800 -0.190 0.000 2.681 51 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.220 51 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.220 51 G C 1.741 176.469 174.900 -0.287 0.000 1.210 51 G CA 2.748 47.684 45.100 -0.272 0.000 0.783 51 G HN 0.394 nan 8.290 nan 0.000 0.609 52 V N 1.793 121.600 119.914 -0.177 0.000 2.220 52 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 52 V C 2.910 178.886 176.094 -0.197 0.000 1.056 52 V CA 2.707 64.916 62.300 -0.151 0.000 1.016 52 V CB -1.259 30.499 31.823 -0.108 0.000 0.639 52 V HN 0.647 nan 8.190 nan 0.000 0.446 53 Q N -0.065 119.612 119.800 -0.205 0.000 2.325 53 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 53 Q C 2.173 178.018 176.000 -0.258 0.000 0.988 53 Q CA 2.269 57.953 55.803 -0.197 0.000 0.887 53 Q CB -0.476 28.208 28.738 -0.091 0.000 0.915 53 Q HN 0.718 nan 8.270 nan 0.000 0.440 54 L N -0.284 120.695 121.223 -0.406 0.000 2.200 54 L HA 0.046 4.386 4.340 -0.000 0.000 0.200 54 L C 2.567 179.302 176.870 -0.224 0.000 1.072 54 L CA 0.504 55.117 54.840 -0.379 0.000 0.787 54 L CB -0.015 41.640 42.059 -0.674 0.000 0.957 54 L HN -0.054 nan 8.230 nan 0.000 0.459 55 R N 0.536 120.910 120.500 -0.209 0.000 2.082 55 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 55 R C 2.092 178.329 176.300 -0.105 0.000 1.136 55 R CA 1.941 57.962 56.100 -0.131 0.000 0.935 55 R CB -0.527 29.705 30.300 -0.113 0.000 0.842 55 R HN 0.285 nan 8.270 nan 0.000 0.430 56 E N 0.500 120.632 120.200 -0.113 0.000 2.130 56 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 56 E C 1.670 178.204 176.600 -0.109 0.000 0.998 56 E CA 1.454 57.799 56.400 -0.092 0.000 0.806 56 E CB -0.250 29.395 29.700 -0.093 0.000 0.738 56 E HN 0.374 nan 8.360 nan 0.000 0.459 57 K N 0.198 120.496 120.400 -0.171 0.000 2.152 57 K HA -0.257 4.063 4.320 -0.000 0.000 0.206 57 K C 1.943 178.499 176.600 -0.073 0.000 1.048 57 K CA 1.562 57.703 56.287 -0.244 0.000 0.933 57 K CB 0.040 32.392 32.500 -0.246 0.000 0.721 57 K HN -0.002 nan 8.250 nan 0.000 0.447 58 Q N 0.748 120.533 119.800 -0.025 0.000 2.302 58 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 58 Q C 1.670 177.696 176.000 0.044 0.000 0.936 58 Q CA 1.060 56.886 55.803 0.038 0.000 0.886 58 Q CB 0.168 28.901 28.738 -0.007 0.000 0.986 58 Q HN 0.288 nan 8.270 nan 0.000 0.487 59 K N -0.583 119.822 120.400 0.008 0.000 1.980 59 K HA -0.189 4.131 4.320 -0.000 0.000 0.223 59 K C 1.681 178.312 176.600 0.051 0.000 1.052 59 K CA 2.207 58.496 56.287 0.003 0.000 0.974 59 K CB -0.552 31.938 32.500 -0.016 0.000 0.734 59 K HN 0.085 nan 8.250 nan 0.000 0.447 60 V N 1.332 121.303 119.914 0.094 0.000 2.380 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 60 V C 2.571 178.721 176.094 0.093 0.000 1.063 60 V CA 2.289 64.660 62.300 0.119 0.000 1.055 60 V CB -0.727 31.143 31.823 0.079 0.000 0.657 60 V HN 0.428 nan 8.190 nan 0.000 0.455 61 R N 0.602 121.219 120.500 0.194 0.000 2.159 61 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 61 R C 2.282 178.587 176.300 0.008 0.000 1.131 61 R CA 1.704 57.843 56.100 0.066 0.000 0.982 61 R CB -0.025 30.483 30.300 0.348 0.000 0.868 61 R HN 0.695 nan 8.270 nan 0.000 0.453 62 R N -0.957 119.556 120.500 0.022 0.000 2.404 62 R HA 0.149 4.489 4.340 -0.000 0.000 0.237 62 R C 1.471 177.754 176.300 -0.029 0.000 0.907 62 R CA 0.115 56.200 56.100 -0.026 0.000 1.063 62 R CB -0.022 30.229 30.300 -0.081 0.000 1.134 62 R HN 0.217 nan 8.270 nan 0.000 0.529 63 I N 0.353 120.939 120.570 0.026 0.000 3.889 63 I HA 0.197 4.367 4.170 -0.000 0.000 0.332 63 I C -0.294 175.797 176.117 -0.044 0.000 1.493 63 I CA -0.130 61.141 61.300 -0.047 0.000 1.158 63 I CB 0.446 38.380 38.000 -0.111 0.000 1.117 63 I HN 0.083 nan 8.210 nan 0.000 0.411 64 Y N 0.064 120.305 120.300 -0.099 0.000 2.710 64 Y HA 0.341 4.891 4.550 -0.000 0.000 0.278 64 Y C 1.068 176.926 175.900 -0.071 0.000 1.014 64 Y CA 0.081 58.132 58.100 -0.082 0.000 1.227 64 Y CB 0.807 39.185 38.460 -0.137 0.000 1.408 64 Y HN 0.075 nan 8.280 nan 0.000 0.580 65 G N 1.746 110.579 108.800 0.055 0.000 2.531 65 G HA2 0.018 3.978 3.960 -0.000 0.000 0.283 65 G HA3 0.018 3.978 3.960 -0.000 0.000 0.283 65 G C -0.943 173.978 174.900 0.035 0.000 1.068 65 G CA 0.304 45.427 45.100 0.038 0.000 1.273 65 G HN 0.573 nan 8.290 nan 0.000 0.532 66 V N 2.113 122.022 119.914 -0.007 0.000 3.077 66 V HA 0.826 4.946 4.120 -0.000 0.000 0.299 66 V C -0.479 175.619 176.094 0.006 0.000 1.276 66 V CA -0.841 61.439 62.300 -0.033 0.000 0.993 66 V CB 1.922 33.639 31.823 -0.177 0.000 1.076 66 V HN 0.794 nan 8.190 nan 0.000 0.434 67 L N 2.604 123.852 121.223 0.043 0.000 2.341 67 L HA 0.739 5.079 4.340 -0.000 0.000 0.267 67 L C 1.373 178.339 176.870 0.159 0.000 1.022 67 L CA -0.322 54.571 54.840 0.089 0.000 0.844 67 L CB 0.599 42.695 42.059 0.061 0.000 1.436 67 L HN 0.756 nan 8.230 nan 0.000 0.483 68 E N 0.633 120.918 120.200 0.143 0.000 1.995 68 E HA -0.259 4.091 4.350 -0.000 0.000 0.207 68 E C 2.081 178.752 176.600 0.118 0.000 1.016 68 E CA 1.930 58.422 56.400 0.154 0.000 0.865 68 E CB -0.165 29.587 29.700 0.088 0.000 0.797 68 E HN 0.473 nan 8.360 nan 0.000 0.491 69 R N 0.741 121.269 120.500 0.047 0.000 2.162 69 R HA -0.279 4.061 4.340 -0.000 0.000 0.245 69 R C 2.511 178.801 176.300 -0.016 0.000 1.129 69 R CA 2.752 58.855 56.100 0.005 0.000 0.940 69 R CB -1.065 29.230 30.300 -0.008 0.000 0.875 69 R HN 0.500 nan 8.270 nan 0.000 0.437 70 Q N -0.964 118.810 119.800 -0.043 0.000 2.096 70 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 70 Q C 2.140 177.958 176.000 -0.303 0.000 0.993 70 Q CA 2.309 58.001 55.803 -0.185 0.000 0.862 70 Q CB -0.405 28.236 28.738 -0.161 0.000 0.915 70 Q HN 0.597 nan 8.270 nan 0.000 0.416 71 F N 0.153 119.985 119.950 -0.198 0.000 2.146 71 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 71 F C 2.581 178.459 175.800 0.129 0.000 1.096 71 F CA 0.799 58.795 58.000 -0.008 0.000 1.275 71 F CB 0.054 39.163 39.000 0.182 0.000 1.008 71 F HN 0.131 nan 8.300 nan 0.000 0.480 72 R N 1.524 122.179 120.500 0.259 0.000 2.139 72 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 72 R C 1.562 177.939 176.300 0.128 0.000 1.145 72 R CA 1.884 58.051 56.100 0.110 0.000 0.976 72 R CB -0.900 29.363 30.300 -0.061 0.000 0.866 72 R HN 0.297 nan 8.270 nan 0.000 0.449 73 N N -0.856 117.869 118.700 0.040 0.000 2.270 73 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 73 N C 1.295 176.884 175.510 0.131 0.000 1.016 73 N CA 1.152 54.205 53.050 0.004 0.000 0.870 73 N CB -0.318 38.104 38.487 -0.109 0.000 0.979 73 N HN 0.259 nan 8.380 nan 0.000 0.431 74 Y N 0.592 121.038 120.300 0.244 0.000 2.163 74 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 74 Y C 2.441 178.470 175.900 0.215 0.000 1.136 74 Y CA 0.430 58.679 58.100 0.248 0.000 1.147 74 Y CB -1.235 37.477 38.460 0.419 0.000 0.987 74 Y HN 0.123 nan 8.280 nan 0.000 0.509 75 Y N 1.269 121.756 120.300 0.312 0.000 2.224 75 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 75 Y C 1.774 177.751 175.900 0.129 0.000 1.146 75 Y CA 1.536 59.749 58.100 0.190 0.000 1.182 75 Y CB -0.461 38.167 38.460 0.279 0.000 0.983 75 Y HN -0.032 nan 8.280 nan 0.000 0.524 76 K N 0.166 120.466 120.400 -0.167 0.000 2.555 76 K HA -0.091 4.229 4.320 -0.000 0.000 0.193 76 K C 1.573 178.084 176.600 -0.148 0.000 1.032 76 K CA 0.583 56.697 56.287 -0.287 0.000 1.004 76 K CB 0.108 32.533 32.500 -0.125 0.000 0.804 76 K HN 0.349 nan 8.250 nan 0.000 0.496 77 E N 0.087 120.257 120.200 -0.050 0.000 2.364 77 E HA 0.092 4.442 4.350 -0.000 0.000 0.203 77 E C 1.648 178.240 176.600 -0.014 0.000 0.888 77 E CA 0.330 56.731 56.400 0.002 0.000 0.989 77 E CB 0.335 30.091 29.700 0.092 0.000 0.985 77 E HN 0.175 nan 8.360 nan 0.000 0.499 78 A N 1.612 124.427 122.820 -0.009 0.000 1.845 78 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 78 A C 2.099 179.658 177.584 -0.041 0.000 1.195 78 A CA 1.875 53.912 52.037 -0.000 0.000 0.616 78 A CB -0.732 18.300 19.000 0.052 0.000 0.832 78 A HN 0.206 nan 8.150 nan 0.000 0.443 79 A N -0.322 122.428 122.820 -0.117 0.000 2.324 79 A HA 0.246 4.566 4.320 -0.000 0.000 0.240 79 A C 1.647 179.173 177.584 -0.097 0.000 1.347 79 A CA 0.753 52.726 52.037 -0.108 0.000 1.036 79 A CB -0.705 18.193 19.000 -0.170 0.000 0.917 79 A HN 0.699 nan 8.150 nan 0.000 0.519 80 R N -1.345 119.112 120.500 -0.071 0.000 2.225 80 R HA 0.389 4.729 4.340 -0.000 0.000 0.194 80 R C 0.129 176.413 176.300 -0.027 0.000 0.957 80 R CA -0.006 56.063 56.100 -0.052 0.000 1.042 80 R CB -0.145 30.129 30.300 -0.044 0.000 1.004 80 R HN 0.348 nan 8.270 nan 0.000 0.509 81 L N 1.973 123.185 121.223 -0.018 0.000 2.387 81 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 81 L C 0.676 177.543 176.870 -0.006 0.000 1.059 81 L CA -0.971 53.865 54.840 -0.007 0.000 0.801 81 L CB 1.563 43.622 42.059 0.000 0.000 1.223 81 L HN 0.111 nan 8.230 nan 0.000 0.456 82 K N 0.243 120.642 120.400 -0.001 0.000 2.574 82 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 82 K C 0.748 177.350 176.600 0.004 0.000 1.035 82 K CA 0.348 56.636 56.287 0.001 0.000 0.982 82 K CB -0.522 31.980 32.500 0.003 0.000 0.795 82 K HN 0.722 nan 8.250 nan 0.000 0.491 83 G N 1.414 110.217 108.800 0.004 0.000 2.531 83 G HA2 0.002 3.962 3.960 -0.000 0.000 0.253 83 G HA3 0.002 3.962 3.960 -0.000 0.000 0.253 83 G C -0.088 174.817 174.900 0.009 0.000 1.439 83 G CA -0.454 44.650 45.100 0.007 0.000 1.056 83 G HN 0.162 nan 8.290 nan 0.000 0.555 84 N N -1.888 116.819 118.700 0.012 0.000 2.307 84 N HA 0.266 5.006 4.740 -0.000 0.000 0.278 84 N C 1.670 177.195 175.510 0.026 0.000 1.313 84 N CA 1.444 54.505 53.050 0.019 0.000 0.938 84 N CB 0.583 39.081 38.487 0.018 0.000 1.057 84 N HN 0.498 nan 8.380 nan 0.000 0.479 85 T N -5.642 108.938 114.554 0.043 0.000 3.236 85 T HA 0.291 4.641 4.350 -0.000 0.000 0.265 85 T C 1.548 176.300 174.700 0.088 0.000 0.912 85 T CA 0.257 62.401 62.100 0.073 0.000 0.946 85 T CB -0.543 68.398 68.868 0.122 0.000 1.241 85 T HN 0.331 nan 8.240 nan 0.000 0.513 86 G N 2.551 111.387 108.800 0.059 0.000 2.456 86 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.213 86 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.213 86 G C 1.405 176.311 174.900 0.010 0.000 1.215 86 G CA 1.042 46.163 45.100 0.035 0.000 0.805 86 G HN 0.770 nan 8.290 nan 0.000 0.537 87 E N 1.737 121.937 120.200 -0.001 0.000 2.013 87 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 87 E C 2.141 178.727 176.600 -0.024 0.000 1.018 87 E CA 1.639 58.027 56.400 -0.021 0.000 0.834 87 E CB -0.863 28.826 29.700 -0.018 0.000 0.770 87 E HN 0.434 nan 8.360 nan 0.000 0.459 88 N N 1.400 120.096 118.700 -0.007 0.000 2.133 88 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 88 N C 1.773 177.275 175.510 -0.012 0.000 1.012 88 N CA 1.684 54.731 53.050 -0.005 0.000 0.871 88 N CB -0.507 37.985 38.487 0.009 0.000 1.011 88 N HN 0.263 nan 8.380 nan 0.000 0.435 89 L N 0.084 121.311 121.223 0.007 0.000 1.993 89 L HA 0.110 4.449 4.340 -0.000 0.000 0.206 89 L C 1.869 178.696 176.870 -0.072 0.000 1.074 89 L CA 1.345 56.197 54.840 0.020 0.000 0.746 89 L CB -1.100 41.017 42.059 0.097 0.000 0.896 89 L HN 0.213 nan 8.230 nan 0.000 0.435 90 L N 0.162 121.336 121.223 -0.083 0.000 2.447 90 L HA -0.041 4.299 4.340 -0.000 0.000 0.225 90 L C 2.169 178.934 176.870 -0.174 0.000 1.148 90 L CA 1.691 56.429 54.840 -0.169 0.000 0.808 90 L CB -1.167 40.817 42.059 -0.126 0.000 0.928 90 L HN 0.434 nan 8.230 nan 0.000 0.448 91 A N -1.227 121.514 122.820 -0.131 0.000 1.861 91 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 91 A C 1.975 179.492 177.584 -0.113 0.000 1.199 91 A CA 0.959 52.926 52.037 -0.117 0.000 0.613 91 A CB -0.593 18.367 19.000 -0.068 0.000 0.846 91 A HN 0.290 nan 8.150 nan 0.000 0.446 92 L N 0.331 121.468 121.223 -0.143 0.000 2.187 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 92 L C 2.349 179.049 176.870 -0.284 0.000 1.100 92 L CA 1.416 56.142 54.840 -0.191 0.000 0.765 92 L CB -1.335 40.584 42.059 -0.235 0.000 0.904 92 L HN 0.429 nan 8.230 nan 0.000 0.437 93 L N -1.074 119.944 121.223 -0.341 0.000 2.275 93 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 93 L C 2.363 179.303 176.870 0.117 0.000 1.119 93 L CA 0.626 55.291 54.840 -0.291 0.000 0.790 93 L CB -0.362 41.334 42.059 -0.604 0.000 0.919 93 L HN 0.186 nan 8.230 nan 0.000 0.443 94 E N 0.797 121.045 120.200 0.080 0.000 2.060 94 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 94 E C 2.213 178.901 176.600 0.147 0.000 0.974 94 E CA 1.005 57.505 56.400 0.166 0.000 0.808 94 E CB -0.297 29.378 29.700 -0.041 0.000 0.768 94 E HN 0.267 nan 8.360 nan 0.000 0.453 95 G N 0.612 109.431 108.800 0.032 0.000 2.527 95 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 95 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 95 G C 0.451 175.342 174.900 -0.016 0.000 1.117 95 G CA 0.026 45.079 45.100 -0.078 0.000 0.759 95 G HN 0.069 nan 8.290 nan 0.000 0.556 96 R N -0.091 120.439 120.500 0.049 0.000 2.449 96 R HA 0.173 4.513 4.340 -0.000 0.000 0.296 96 R C 1.028 177.387 176.300 0.098 0.000 1.047 96 R CA -0.676 55.474 56.100 0.084 0.000 1.018 96 R CB 0.756 31.118 30.300 0.104 0.000 0.962 96 R HN 0.063 nan 8.270 nan 0.000 0.428 97 L N 3.211 124.488 121.223 0.090 0.000 2.013 97 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 97 L C 1.803 178.744 176.870 0.119 0.000 1.073 97 L CA 2.217 57.113 54.840 0.093 0.000 0.753 97 L CB -0.655 41.449 42.059 0.075 0.000 0.890 97 L HN 0.715 nan 8.230 nan 0.000 0.432 98 D N -1.795 118.670 120.400 0.108 0.000 2.271 98 D HA -0.237 4.403 4.640 -0.000 0.000 0.207 98 D C 1.774 178.137 176.300 0.105 0.000 0.983 98 D CA 1.528 55.589 54.000 0.100 0.000 0.878 98 D CB -0.361 40.487 40.800 0.080 0.000 0.920 98 D HN 0.523 nan 8.370 nan 0.000 0.479 99 N N -0.435 118.339 118.700 0.124 0.000 2.414 99 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 99 N C 1.557 177.205 175.510 0.231 0.000 1.039 99 N CA 0.885 54.021 53.050 0.143 0.000 0.889 99 N CB -0.020 38.550 38.487 0.137 0.000 1.085 99 N HN 0.014 nan 8.380 nan 0.000 0.442 100 V N 0.729 120.774 119.914 0.219 0.000 2.252 100 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 100 V C 2.301 178.499 176.094 0.174 0.000 1.056 100 V CA 1.690 64.130 62.300 0.234 0.000 1.022 100 V CB -0.712 31.219 31.823 0.180 0.000 0.641 100 V HN 0.234 nan 8.190 nan 0.000 0.445 101 V N -0.943 119.080 119.914 0.181 0.000 2.380 101 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 101 V C 2.223 178.394 176.094 0.128 0.000 1.063 101 V CA 2.601 65.024 62.300 0.205 0.000 1.055 101 V CB -0.899 31.074 31.823 0.249 0.000 0.657 101 V HN 0.677 nan 8.190 nan 0.000 0.455 102 Y N 1.565 121.878 120.300 0.023 0.000 2.274 102 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 102 Y C 2.286 178.127 175.900 -0.099 0.000 1.145 102 Y CA 1.337 59.420 58.100 -0.027 0.000 1.203 102 Y CB -0.080 38.380 38.460 0.000 0.000 0.984 102 Y HN 0.125 nan 8.280 nan 0.000 0.533 103 R N 0.039 120.481 120.500 -0.096 0.000 2.346 103 R HA 0.119 4.458 4.340 -0.000 0.000 0.225 103 R C -0.145 175.964 176.300 -0.317 0.000 0.987 103 R CA 0.409 56.361 56.100 -0.246 0.000 1.106 103 R CB -0.524 29.717 30.300 -0.099 0.000 1.090 103 R HN 0.436 nan 8.270 nan 0.000 0.502 104 M N -0.757 118.601 119.600 -0.403 0.000 4.125 104 M HA 0.163 4.643 4.480 -0.000 0.000 0.476 104 M C 0.556 176.173 176.300 -1.139 0.000 1.980 104 M CA -0.197 54.712 55.300 -0.650 0.000 0.547 104 M CB 1.762 34.040 32.600 -0.536 0.000 1.434 104 M HN 0.310 nan 8.290 nan 0.000 0.548 105 G N 1.208 109.592 108.800 -0.692 0.000 5.186 105 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.291 105 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.291 105 G C 0.013 174.700 174.900 -0.355 0.000 1.394 105 G CA 0.701 45.483 45.100 -0.531 0.000 1.121 105 G HN 0.492 nan 8.290 nan 0.000 0.802 106 F N 2.288 122.224 119.950 -0.023 0.000 2.642 106 F HA 0.373 4.900 4.527 -0.000 0.000 0.371 106 F C 1.461 177.292 175.800 0.051 0.000 1.120 106 F CA 0.219 58.226 58.000 0.012 0.000 1.331 106 F CB -0.694 38.316 39.000 0.018 0.000 1.044 106 F HN 1.813 nan 8.300 nan 0.000 0.594 107 G N 1.348 110.288 108.800 0.233 0.000 2.587 107 G HA2 0.117 4.077 3.960 -0.000 0.000 0.274 107 G HA3 0.117 4.077 3.960 -0.000 0.000 0.274 107 G C 0.673 175.724 174.900 0.251 0.000 1.046 107 G CA -0.214 45.015 45.100 0.216 0.000 1.308 107 G HN 1.488 nan 8.290 nan 0.000 0.529 108 A N 0.610 123.540 122.820 0.183 0.000 2.272 108 A HA 0.438 4.758 4.320 -0.000 0.000 0.213 108 A C 1.725 179.534 177.584 0.374 0.000 1.183 108 A CA 2.277 54.431 52.037 0.196 0.000 0.719 108 A CB -0.174 18.892 19.000 0.110 0.000 0.771 108 A HN 2.361 nan 8.150 nan 0.000 0.484 109 T N -6.614 108.119 114.554 0.298 0.000 2.816 109 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 109 T C 0.475 175.061 174.700 -0.189 0.000 1.230 109 T CA -0.635 61.480 62.100 0.024 0.000 1.007 109 T CB 1.362 70.244 68.868 0.023 0.000 1.289 109 T HN -0.021 nan 8.240 nan 0.000 0.508 110 R N 0.773 121.010 120.500 -0.438 0.000 2.103 110 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 110 R C 2.747 178.999 176.300 -0.081 0.000 1.132 110 R CA 2.541 58.453 56.100 -0.314 0.000 0.925 110 R CB -1.294 28.853 30.300 -0.255 0.000 0.842 110 R HN 0.852 nan 8.270 nan 0.000 0.430 111 A N 0.131 122.930 122.820 -0.035 0.000 1.858 111 A HA -0.238 4.081 4.320 -0.000 0.000 0.216 111 A C 2.103 179.720 177.584 0.055 0.000 1.190 111 A CA 1.849 53.901 52.037 0.024 0.000 0.617 111 A CB -0.758 18.265 19.000 0.039 0.000 0.827 111 A HN 0.548 nan 8.150 nan 0.000 0.443 112 E N -0.162 120.077 120.200 0.064 0.000 2.171 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 112 E C 1.975 178.650 176.600 0.125 0.000 0.997 112 E CA 1.156 57.614 56.400 0.096 0.000 0.810 112 E CB -0.279 29.482 29.700 0.102 0.000 0.738 112 E HN 0.560 nan 8.360 nan 0.000 0.467 113 A N 0.900 123.800 122.820 0.133 0.000 1.972 113 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 113 A C 2.172 179.839 177.584 0.139 0.000 1.169 113 A CA 1.559 53.699 52.037 0.172 0.000 0.635 113 A CB -0.412 18.705 19.000 0.195 0.000 0.810 113 A HN 0.224 nan 8.150 nan 0.000 0.446 114 R N -1.160 119.402 120.500 0.104 0.000 2.128 114 R HA -0.066 4.274 4.340 -0.000 0.000 0.211 114 R C 2.303 178.655 176.300 0.087 0.000 1.067 114 R CA 1.130 57.282 56.100 0.087 0.000 1.010 114 R CB -0.253 30.087 30.300 0.067 0.000 0.922 114 R HN 0.471 nan 8.270 nan 0.000 0.457 115 Q N 1.160 121.021 119.800 0.101 0.000 2.197 115 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 115 Q C 1.747 177.869 176.000 0.205 0.000 0.993 115 Q CA 1.930 57.817 55.803 0.140 0.000 0.883 115 Q CB -0.383 28.442 28.738 0.144 0.000 0.916 115 Q HN 0.471 nan 8.270 nan 0.000 0.418 116 L N -1.111 120.210 121.223 0.163 0.000 1.988 116 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 116 L C 2.251 179.204 176.870 0.139 0.000 1.071 116 L CA 1.173 56.109 54.840 0.160 0.000 0.744 116 L CB -0.668 41.458 42.059 0.111 0.000 0.893 116 L HN 0.115 nan 8.230 nan 0.000 0.433 117 V N -0.558 119.411 119.914 0.092 0.000 2.636 117 V HA -0.302 3.818 4.120 -0.000 0.000 0.258 117 V C 2.442 178.552 176.094 0.028 0.000 1.092 117 V CA 1.695 64.029 62.300 0.057 0.000 1.110 117 V CB -0.918 30.940 31.823 0.058 0.000 0.685 117 V HN 0.377 nan 8.190 nan 0.000 0.481 118 S N 0.114 115.811 115.700 -0.005 0.000 2.361 118 S HA -0.148 4.322 4.470 -0.000 0.000 0.214 118 S C 1.084 175.573 174.600 -0.185 0.000 1.034 118 S CA 1.436 59.527 58.200 -0.180 0.000 1.025 118 S CB -0.444 62.484 63.200 -0.453 0.000 0.996 118 S HN 0.821 nan 8.310 nan 0.000 0.422 119 H N 1.615 120.693 119.070 0.013 0.000 2.966 119 H HA 0.536 5.092 4.556 -0.000 0.000 0.217 119 H C -0.419 174.909 175.328 -0.001 0.000 1.906 119 H CA -0.520 55.532 56.048 0.007 0.000 1.351 119 H CB -1.063 28.701 29.762 0.005 0.000 1.722 119 H HN 0.062 nan 8.280 nan 0.000 0.562 120 K N 0.397 120.848 120.400 0.085 0.000 5.230 120 K HA -0.215 4.105 4.320 -0.000 0.000 0.331 120 K C 0.461 177.083 176.600 0.036 0.000 0.863 120 K CA 0.664 56.979 56.287 0.047 0.000 1.030 120 K CB -1.102 31.419 32.500 0.035 0.000 1.845 120 K HN 0.760 nan 8.250 nan 0.000 0.404 121 A N 1.607 124.442 122.820 0.025 0.000 1.971 121 A HA 0.303 4.622 4.320 -0.000 0.000 0.200 121 A C 0.408 177.952 177.584 -0.067 0.000 1.658 121 A CA 0.032 52.060 52.037 -0.015 0.000 0.962 121 A CB 0.504 19.514 19.000 0.016 0.000 1.053 121 A HN 0.302 nan 8.150 nan 0.000 0.533 122 I N 0.493 121.039 120.570 -0.040 0.000 2.783 122 I HA 0.637 4.807 4.170 -0.000 0.000 0.312 122 I C -0.010 176.077 176.117 -0.050 0.000 0.988 122 I CA -0.315 60.950 61.300 -0.058 0.000 1.182 122 I CB 1.090 39.087 38.000 -0.004 0.000 1.368 122 I HN 0.645 nan 8.210 nan 0.000 0.511 123 M N 3.758 123.320 119.600 -0.063 0.000 2.790 123 M HA 0.618 5.098 4.480 -0.000 0.000 0.272 123 M C -1.885 174.364 176.300 -0.085 0.000 1.168 123 M CA -0.838 54.421 55.300 -0.068 0.000 0.829 123 M CB 1.802 34.372 32.600 -0.050 0.000 1.675 123 M HN 0.226 nan 8.290 nan 0.000 0.505 124 V N 0.788 120.637 119.914 -0.109 0.000 2.638 124 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 124 V C -0.779 175.275 176.094 -0.066 0.000 1.052 124 V CA -0.595 61.638 62.300 -0.113 0.000 0.885 124 V CB 1.703 33.389 31.823 -0.228 0.000 0.999 124 V HN 1.198 nan 8.190 nan 0.000 0.424 125 N N 3.360 122.039 118.700 -0.036 0.000 2.669 125 N HA -0.243 4.497 4.740 -0.000 0.000 0.266 125 N C 1.284 176.789 175.510 -0.009 0.000 1.024 125 N CA 1.544 54.586 53.050 -0.013 0.000 0.766 125 N CB -1.371 37.114 38.487 -0.003 0.000 0.898 125 N HN 2.165 nan 8.380 nan 0.000 0.548 126 G N -0.415 108.378 108.800 -0.012 0.000 2.480 126 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.246 126 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.246 126 G C 0.224 175.119 174.900 -0.007 0.000 1.073 126 G CA 0.862 45.957 45.100 -0.008 0.000 0.643 126 G HN 0.657 nan 8.290 nan 0.000 0.525 127 R N 0.399 120.895 120.500 -0.006 0.000 2.389 127 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 127 R C 0.195 176.487 176.300 -0.013 0.000 1.075 127 R CA -0.078 56.024 56.100 0.003 0.000 1.005 127 R CB 2.059 32.372 30.300 0.023 0.000 0.987 127 R HN 0.266 nan 8.270 nan 0.000 0.452 128 V N 4.520 124.434 119.914 -0.000 0.000 2.607 128 V HA 0.328 4.448 4.120 -0.000 0.000 0.289 128 V C -0.408 175.693 176.094 0.011 0.000 1.053 128 V CA -0.349 61.948 62.300 -0.006 0.000 0.996 128 V CB 1.556 33.380 31.823 0.002 0.000 0.995 128 V HN 0.460 nan 8.190 nan 0.000 0.476 129 V N 6.935 126.846 119.914 -0.006 0.000 2.588 129 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 129 V C 0.338 176.456 176.094 0.040 0.000 1.042 129 V CA -0.182 62.138 62.300 0.033 0.000 0.877 129 V CB 1.731 33.524 31.823 -0.051 0.000 0.996 129 V HN 1.003 nan 8.190 nan 0.000 0.425 130 N N 2.869 121.608 118.700 0.066 0.000 2.184 130 N HA 0.281 5.021 4.740 -0.000 0.000 0.234 130 N C -0.394 175.149 175.510 0.055 0.000 1.282 130 N CA -0.407 52.670 53.050 0.044 0.000 0.877 130 N CB 0.712 39.213 38.487 0.022 0.000 1.184 130 N HN 0.577 nan 8.380 nan 0.000 0.510 131 I N 1.306 121.936 120.570 0.099 0.000 2.307 131 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 131 I C 1.305 177.496 176.117 0.124 0.000 1.054 131 I CA -0.733 60.627 61.300 0.100 0.000 1.218 131 I CB 1.461 39.526 38.000 0.109 0.000 1.398 131 I HN 0.015 nan 8.210 nan 0.000 0.475 132 A N 3.878 126.753 122.820 0.092 0.000 2.194 132 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 132 A C 2.392 180.053 177.584 0.128 0.000 1.162 132 A CA 2.083 54.181 52.037 0.101 0.000 0.674 132 A CB -0.307 18.742 19.000 0.082 0.000 0.789 132 A HN 0.752 nan 8.150 nan 0.000 0.470 133 S N -1.760 114.016 115.700 0.128 0.000 2.371 133 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 133 S C 0.791 175.489 174.600 0.164 0.000 1.029 133 S CA -0.167 58.115 58.200 0.137 0.000 0.978 133 S CB -0.448 62.804 63.200 0.087 0.000 0.833 133 S HN 0.570 nan 8.310 nan 0.000 0.466 134 Y N 2.511 122.833 120.300 0.036 0.000 2.916 134 Y HA -0.041 4.509 4.550 -0.000 0.000 0.344 134 Y C 0.425 176.321 175.900 -0.006 0.000 1.282 134 Y CA -0.168 57.942 58.100 0.015 0.000 1.604 134 Y CB 0.300 38.765 38.460 0.009 0.000 1.207 134 Y HN 0.330 nan 8.280 nan 0.000 0.561 135 Q N 5.143 125.166 119.800 0.372 0.000 2.361 135 Q HA 0.238 4.578 4.340 -0.000 0.000 0.250 135 Q C -0.966 175.079 176.000 0.075 0.000 1.023 135 Q CA -0.411 55.479 55.803 0.145 0.000 0.915 135 Q CB 0.451 29.229 28.738 0.067 0.000 1.238 135 Q HN 0.564 nan 8.270 nan 0.000 0.451 136 V N 4.496 124.328 119.914 -0.137 0.000 2.536 136 V HA -0.083 4.037 4.120 -0.000 0.000 0.287 136 V C 0.146 175.998 176.094 -0.403 0.000 0.979 136 V CA 0.551 62.662 62.300 -0.316 0.000 1.161 136 V CB -0.601 30.968 31.823 -0.423 0.000 0.915 136 V HN 0.785 nan 8.190 nan 0.000 0.467 137 S N 8.933 124.537 115.700 -0.159 0.000 2.549 137 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 137 S C -1.789 172.839 174.600 0.046 0.000 1.321 137 S CA -0.673 57.507 58.200 -0.033 0.000 1.054 137 S CB 0.757 63.990 63.200 0.056 0.000 0.899 137 S HN 0.701 nan 8.310 nan 0.000 0.497 138 P HA 0.119 nan 4.420 nan 0.000 0.271 138 P C -0.438 176.998 177.300 0.227 0.000 1.218 138 P CA -0.073 63.294 63.100 0.446 0.000 0.780 138 P CB 0.112 32.079 31.700 0.445 0.000 0.901 139 N N -1.210 117.611 118.700 0.202 0.000 2.782 139 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 139 N C -0.530 175.037 175.510 0.095 0.000 1.101 139 N CA 0.603 53.724 53.050 0.118 0.000 0.764 139 N CB -1.285 37.257 38.487 0.091 0.000 1.122 139 N HN 0.540 nan 8.380 nan 0.000 0.561 140 D N -0.438 120.026 120.400 0.107 0.000 2.549 140 D HA 0.595 5.235 4.640 -0.000 0.000 0.270 140 D C -0.039 176.295 176.300 0.056 0.000 1.181 140 D CA -0.457 53.580 54.000 0.061 0.000 1.070 140 D CB 1.218 42.035 40.800 0.028 0.000 1.154 140 D HN 0.020 nan 8.370 nan 0.000 0.602 141 V N -0.832 119.099 119.914 0.027 0.000 2.380 141 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 141 V C -0.545 175.555 176.094 0.011 0.000 1.015 141 V CA -0.957 61.360 62.300 0.028 0.000 0.834 141 V CB 1.241 33.076 31.823 0.019 0.000 1.009 141 V HN 0.297 nan 8.190 nan 0.000 0.428 142 V N 4.397 124.333 119.914 0.036 0.000 2.270 142 V HA 0.671 4.791 4.120 -0.000 0.000 0.263 142 V C 0.214 176.337 176.094 0.048 0.000 1.066 142 V CA 0.656 62.974 62.300 0.030 0.000 0.857 142 V CB 0.782 32.644 31.823 0.066 0.000 1.099 142 V HN 1.123 nan 8.190 nan 0.000 0.476 143 S N 6.099 121.790 115.700 -0.016 0.000 2.621 143 S HA 0.711 5.181 4.470 -0.000 0.000 0.302 143 S C -0.232 174.276 174.600 -0.153 0.000 1.093 143 S CA -0.841 57.319 58.200 -0.065 0.000 1.017 143 S CB 1.488 64.662 63.200 -0.043 0.000 1.077 143 S HN 0.673 nan 8.310 nan 0.000 0.517 144 I N 2.649 123.060 120.570 -0.265 0.000 2.764 144 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 144 I C 1.044 177.068 176.117 -0.155 0.000 1.045 144 I CA -0.776 60.354 61.300 -0.283 0.000 1.340 144 I CB 0.615 38.356 38.000 -0.430 0.000 1.436 144 I HN 0.594 nan 8.210 nan 0.000 0.567 145 R N 2.695 123.126 120.500 -0.116 0.000 2.698 145 R HA -0.035 4.305 4.340 -0.000 0.000 0.266 145 R C 0.811 177.071 176.300 -0.067 0.000 1.026 145 R CA -0.342 55.715 56.100 -0.071 0.000 1.102 145 R CB 0.456 30.727 30.300 -0.048 0.000 0.978 145 R HN 0.567 nan 8.270 nan 0.000 0.436 146 E N 2.539 122.711 120.200 -0.047 0.000 1.998 146 E HA -0.266 4.084 4.350 -0.000 0.000 0.221 146 E C 0.652 177.229 176.600 -0.038 0.000 1.018 146 E CA 1.851 58.228 56.400 -0.038 0.000 0.891 146 E CB -0.292 29.392 29.700 -0.026 0.000 0.807 146 E HN 0.470 nan 8.360 nan 0.000 0.523 147 K N 0.373 120.756 120.400 -0.030 0.000 3.319 147 K HA 0.344 4.664 4.320 -0.000 0.000 0.296 147 K C 0.331 176.911 176.600 -0.033 0.000 0.916 147 K CA 0.865 57.136 56.287 -0.027 0.000 1.103 147 K CB -0.176 32.312 32.500 -0.020 0.000 1.142 147 K HN 0.257 nan 8.250 nan 0.000 0.416 148 A N 1.027 123.820 122.820 -0.046 0.000 2.664 148 A HA 0.015 4.335 4.320 -0.000 0.000 0.222 148 A C 0.761 178.303 177.584 -0.069 0.000 1.320 148 A CA -0.546 51.457 52.037 -0.055 0.000 1.029 148 A CB 0.075 19.037 19.000 -0.063 0.000 1.318 148 A HN 0.414 nan 8.150 nan 0.000 0.589 149 K N 0.649 121.008 120.400 -0.068 0.000 2.706 149 K HA 0.098 4.418 4.320 -0.000 0.000 0.217 149 K C 0.568 177.146 176.600 -0.038 0.000 1.019 149 K CA 0.175 56.421 56.287 -0.069 0.000 1.181 149 K CB 0.055 32.519 32.500 -0.060 0.000 0.940 149 K HN 0.215 nan 8.250 nan 0.000 0.491 150 K N 0.345 120.725 120.400 -0.033 0.000 2.324 150 K HA 0.006 4.326 4.320 -0.000 0.000 0.222 150 K C 0.069 176.660 176.600 -0.014 0.000 1.107 150 K CA 0.069 56.345 56.287 -0.019 0.000 0.873 150 K CB -0.642 31.846 32.500 -0.020 0.000 1.270 150 K HN 0.171 nan 8.250 nan 0.000 0.456 151 Q N 2.754 122.542 119.800 -0.020 0.000 3.452 151 Q HA -0.145 4.195 4.340 -0.000 0.000 0.284 151 Q C 0.898 176.898 176.000 0.001 0.000 1.520 151 Q CA 0.884 56.678 55.803 -0.015 0.000 0.781 151 Q CB -1.182 27.543 28.738 -0.021 0.000 1.033 151 Q HN 0.480 nan 8.270 nan 0.000 0.479 152 S N 2.864 118.564 115.700 0.001 0.000 2.392 152 S HA -0.336 4.134 4.470 -0.000 0.000 0.232 152 S C 1.613 176.225 174.600 0.020 0.000 1.041 152 S CA 1.392 59.598 58.200 0.009 0.000 1.026 152 S CB -0.308 62.895 63.200 0.005 0.000 0.845 152 S HN 0.727 nan 8.310 nan 0.000 0.465 153 R N 1.525 122.037 120.500 0.021 0.000 2.136 153 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 153 R C 2.021 178.358 176.300 0.062 0.000 1.131 153 R CA 2.319 58.441 56.100 0.037 0.000 0.937 153 R CB -1.123 29.198 30.300 0.034 0.000 0.863 153 R HN 0.384 nan 8.270 nan 0.000 0.435 154 V N 1.970 121.928 119.914 0.073 0.000 2.220 154 V HA -0.383 3.737 4.120 -0.000 0.000 0.250 154 V C 2.559 178.721 176.094 0.113 0.000 1.053 154 V CA 2.415 64.793 62.300 0.130 0.000 1.019 154 V CB -0.698 31.189 31.823 0.106 0.000 0.646 154 V HN 0.414 nan 8.190 nan 0.000 0.455 155 K N 0.318 120.763 120.400 0.074 0.000 2.059 155 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 155 K C 2.079 178.696 176.600 0.029 0.000 1.050 155 K CA 1.844 58.159 56.287 0.047 0.000 0.927 155 K CB -0.979 31.539 32.500 0.029 0.000 0.714 155 K HN 0.567 nan 8.250 nan 0.000 0.447 156 A N 0.403 123.241 122.820 0.030 0.000 2.277 156 A HA 0.063 4.383 4.320 -0.000 0.000 0.208 156 A C 1.726 179.325 177.584 0.024 0.000 1.202 156 A CA 1.463 53.514 52.037 0.022 0.000 0.762 156 A CB -0.340 18.674 19.000 0.024 0.000 0.770 156 A HN 0.323 nan 8.150 nan 0.000 0.487 157 A N -1.291 121.546 122.820 0.029 0.000 2.419 157 A HA 0.457 4.777 4.320 -0.000 0.000 0.233 157 A C 1.578 179.135 177.584 -0.045 0.000 1.217 157 A CA 0.265 52.313 52.037 0.019 0.000 0.944 157 A CB 0.040 19.080 19.000 0.066 0.000 1.025 157 A HN 0.400 nan 8.150 nan 0.000 0.524 158 L N -1.449 119.749 121.223 -0.043 0.000 2.286 158 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 158 L C 2.157 178.977 176.870 -0.084 0.000 1.068 158 L CA 0.300 55.085 54.840 -0.091 0.000 0.811 158 L CB -0.712 41.312 42.059 -0.059 0.000 0.989 158 L HN 0.075 nan 8.230 nan 0.000 0.467 159 E N 1.907 122.077 120.200 -0.050 0.000 2.019 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 159 E C 2.251 178.817 176.600 -0.057 0.000 1.030 159 E CA 1.799 58.172 56.400 -0.045 0.000 0.856 159 E CB -0.562 29.123 29.700 -0.025 0.000 0.781 159 E HN 0.375 nan 8.360 nan 0.000 0.471 160 L N -0.561 120.633 121.223 -0.048 0.000 2.265 160 L HA 0.034 4.374 4.340 -0.000 0.000 0.215 160 L C 2.123 178.941 176.870 -0.088 0.000 1.117 160 L CA 2.057 56.867 54.840 -0.050 0.000 0.782 160 L CB -2.025 40.019 42.059 -0.026 0.000 0.914 160 L HN -0.040 nan 8.230 nan 0.000 0.441 161 A N 0.943 123.690 122.820 -0.122 0.000 2.015 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 161 A C 1.302 178.776 177.584 -0.185 0.000 1.163 161 A CA 0.742 52.661 52.037 -0.197 0.000 0.646 161 A CB -0.544 18.303 19.000 -0.255 0.000 0.806 161 A HN 0.774 nan 8.150 nan 0.000 0.448 162 E N -1.514 118.603 120.200 -0.139 0.000 2.371 162 E HA 0.374 4.724 4.350 -0.000 0.000 0.257 162 E C 0.068 176.606 176.600 -0.103 0.000 1.134 162 E CA -0.112 56.214 56.400 -0.124 0.000 0.919 162 E CB 0.209 29.850 29.700 -0.098 0.000 1.025 162 E HN 0.346 nan 8.360 nan 0.000 0.438 163 Q N -1.391 118.352 119.800 -0.095 0.000 2.253 163 Q HA -0.251 4.089 4.340 -0.000 0.000 0.186 163 Q C -0.623 175.328 176.000 -0.082 0.000 0.624 163 Q CA 1.613 57.370 55.803 -0.077 0.000 1.417 163 Q CB -1.060 27.642 28.738 -0.060 0.000 1.543 163 Q HN 0.472 nan 8.270 nan 0.000 0.809 164 R N 0.471 120.907 120.500 -0.107 0.000 2.320 164 R HA 0.265 4.605 4.340 -0.000 0.000 0.319 164 R C 0.366 176.579 176.300 -0.145 0.000 0.969 164 R CA 0.270 56.302 56.100 -0.114 0.000 0.857 164 R CB 1.319 31.546 30.300 -0.122 0.000 1.160 164 R HN 0.196 nan 8.270 nan 0.000 0.491 165 E N 2.310 122.439 120.200 -0.118 0.000 4.001 165 E HA -0.407 3.943 4.350 -0.000 0.000 0.234 165 E C -0.742 175.760 176.600 -0.163 0.000 1.285 165 E CA 2.398 58.724 56.400 -0.123 0.000 2.099 165 E CB -0.301 29.325 29.700 -0.124 0.000 1.843 165 E HN 0.532 nan 8.360 nan 0.000 0.275 166 K N -0.217 120.050 120.400 -0.222 0.000 6.650 166 K HA -0.083 4.237 4.320 -0.000 0.000 0.632 166 K C -2.538 173.865 176.600 -0.330 0.000 2.550 166 K CA 0.613 56.732 56.287 -0.281 0.000 1.969 166 K CB -1.069 31.288 32.500 -0.239 0.000 2.515 166 K HN 0.368 nan 8.250 nan 0.000 0.176 167 P HA 0.095 nan 4.420 nan 0.000 0.278 167 P C 0.278 177.173 177.300 -0.676 0.000 1.270 167 P CA 0.359 62.971 63.100 -0.813 0.000 0.800 167 P CB 0.396 31.456 31.700 -1.065 0.000 1.142 168 T N -3.590 110.441 114.554 -0.872 0.000 3.211 168 T HA 0.049 4.399 4.350 -0.000 0.000 0.261 168 T C 0.593 175.100 174.700 -0.323 0.000 0.880 168 T CA 0.033 61.888 62.100 -0.407 0.000 0.903 168 T CB -0.636 68.144 68.868 -0.146 0.000 1.264 168 T HN 0.577 nan 8.240 nan 0.000 0.532 169 W N 4.849 126.060 121.300 -0.148 0.000 3.422 169 W HA 0.550 5.210 4.660 -0.000 0.000 0.337 169 W C -0.167 176.092 176.519 -0.433 0.000 1.234 169 W CA -0.766 56.408 57.345 -0.286 0.000 1.686 169 W CB -1.096 28.198 29.460 -0.277 0.000 0.964 169 W HN 0.160 nan 8.180 nan 0.000 0.776 170 L N -2.800 118.189 121.223 -0.390 0.000 2.713 170 L HA 0.714 5.054 4.340 -0.000 0.000 0.259 170 L C -0.260 176.492 176.870 -0.196 0.000 0.968 170 L CA -1.769 52.916 54.840 -0.258 0.000 1.094 170 L CB -0.110 41.836 42.059 -0.190 0.000 1.607 170 L HN -0.201 nan 8.230 nan 0.000 0.356 171 E N -0.926 119.193 120.200 -0.136 0.000 2.524 171 E HA 0.873 5.223 4.350 -0.000 0.000 0.219 171 E C -1.573 174.945 176.600 -0.136 0.000 0.776 171 E CA -0.530 55.801 56.400 -0.116 0.000 0.944 171 E CB 2.016 31.683 29.700 -0.056 0.000 1.719 171 E HN 0.626 nan 8.360 nan 0.000 0.384 172 V N 0.282 120.134 119.914 -0.103 0.000 3.023 172 V HA 0.470 4.590 4.120 -0.000 0.000 0.294 172 V C -2.204 173.851 176.094 -0.066 0.000 1.324 172 V CA -0.327 61.904 62.300 -0.116 0.000 0.979 172 V CB 2.070 33.806 31.823 -0.144 0.000 1.093 172 V HN 0.675 nan 8.190 nan 0.000 0.434 173 D N 4.677 125.048 120.400 -0.047 0.000 2.668 173 D HA 0.277 4.916 4.640 -0.000 0.000 0.234 173 D C 0.233 176.552 176.300 0.031 0.000 1.349 173 D CA 0.370 54.368 54.000 -0.003 0.000 0.889 173 D CB 1.620 42.434 40.800 0.024 0.000 1.520 173 D HN 0.856 nan 8.370 nan 0.000 0.521 174 A N 1.483 124.304 122.820 0.003 0.000 2.238 174 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 174 A C 1.670 179.277 177.584 0.039 0.000 1.177 174 A CA 1.111 53.166 52.037 0.029 0.000 0.804 174 A CB 0.177 19.169 19.000 -0.013 0.000 0.823 174 A HN 0.493 nan 8.150 nan 0.000 0.482 175 G N 0.530 109.347 108.800 0.028 0.000 2.572 175 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 175 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 175 G C 1.162 176.079 174.900 0.027 0.000 1.246 175 G CA 0.577 45.689 45.100 0.020 0.000 0.835 175 G HN 0.469 nan 8.290 nan 0.000 0.551 176 K N 0.042 120.459 120.400 0.029 0.000 2.417 176 K HA 0.459 4.779 4.320 -0.000 0.000 0.196 176 K C 0.368 176.989 176.600 0.036 0.000 1.023 176 K CA -0.297 56.004 56.287 0.023 0.000 1.122 176 K CB 0.048 32.557 32.500 0.015 0.000 0.850 176 K HN 0.261 nan 8.250 nan 0.000 0.521 177 M N 1.641 121.292 119.600 0.084 0.000 3.355 177 M HA -0.218 4.262 4.480 -0.000 0.000 0.169 177 M C -0.710 175.682 176.300 0.154 0.000 1.360 177 M CA 0.615 56.012 55.300 0.163 0.000 0.874 177 M CB -0.784 31.833 32.600 0.029 0.000 1.274 177 M HN 0.146 nan 8.290 nan 0.000 0.621 178 E N -0.441 119.879 120.200 0.201 0.000 2.586 178 E HA 0.849 5.199 4.350 -0.000 0.000 0.232 178 E C 0.820 177.558 176.600 0.231 0.000 0.854 178 E CA 0.312 56.809 56.400 0.161 0.000 0.938 178 E CB 0.990 30.738 29.700 0.079 0.000 1.518 178 E HN 0.445 nan 8.360 nan 0.000 0.400 179 G N -1.108 107.776 108.800 0.140 0.000 2.736 179 G HA2 0.258 4.218 3.960 -0.000 0.000 0.152 179 G HA3 0.258 4.218 3.960 -0.000 0.000 0.152 179 G C -0.952 173.992 174.900 0.074 0.000 1.537 179 G CA 0.484 45.655 45.100 0.119 0.000 0.861 179 G HN 0.485 nan 8.290 nan 0.000 0.736 180 T N 0.051 114.666 114.554 0.102 0.000 0.618 180 T HA -0.210 4.140 4.350 -0.000 0.000 0.766 180 T C -0.832 173.966 174.700 0.163 0.000 0.991 180 T CA 0.325 62.489 62.100 0.106 0.000 4.037 180 T CB -1.026 67.873 68.868 0.051 0.000 2.281 180 T HN 0.928 nan 8.240 nan 0.000 0.395 181 F N 5.042 125.015 119.950 0.040 0.000 2.660 181 F HA 0.334 4.861 4.527 -0.000 0.000 0.342 181 F C 1.570 177.417 175.800 0.078 0.000 1.195 181 F CA -1.026 57.019 58.000 0.075 0.000 1.300 181 F CB -0.174 38.886 39.000 0.100 0.000 1.616 181 F HN 0.533 nan 8.300 nan 0.000 0.592 182 K N 1.190 121.531 120.400 -0.099 0.000 2.552 182 K HA -0.343 3.977 4.320 -0.000 0.000 0.190 182 K C 1.394 177.914 176.600 -0.133 0.000 0.671 182 K CA 2.674 58.888 56.287 -0.122 0.000 0.868 182 K CB -0.160 32.245 32.500 -0.157 0.000 0.308 182 K HN 0.516 nan 8.250 nan 0.000 1.037 183 R N -0.034 120.349 120.500 -0.195 0.000 1.805 183 R HA 0.368 4.708 4.340 -0.000 0.000 0.126 183 R C 0.442 176.626 176.300 -0.194 0.000 2.041 183 R CA -0.011 56.015 56.100 -0.123 0.000 1.762 183 R CB -0.241 30.025 30.300 -0.056 0.000 1.390 183 R HN 0.123 nan 8.270 nan 0.000 0.488 184 K N 1.368 121.695 120.400 -0.120 0.000 2.498 184 K HA 0.402 4.721 4.320 -0.000 0.000 0.254 184 K C -2.757 173.812 176.600 -0.051 0.000 0.933 184 K CA -2.456 53.795 56.287 -0.059 0.000 0.806 184 K CB 2.121 34.644 32.500 0.038 0.000 1.301 184 K HN 0.269 nan 8.250 nan 0.000 0.432 185 P HA 0.154 nan 4.420 nan 0.000 0.276 185 P C -0.667 176.534 177.300 -0.164 0.000 1.253 185 P CA -0.085 62.846 63.100 -0.282 0.000 0.766 185 P CB 0.916 32.255 31.700 -0.603 0.000 0.845 186 E N 2.648 122.782 120.200 -0.111 0.000 2.222 186 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 186 E C 1.041 177.597 176.600 -0.072 0.000 0.982 186 E CA -0.824 55.540 56.400 -0.060 0.000 0.842 186 E CB 1.569 31.264 29.700 -0.009 0.000 1.144 186 E HN 0.301 nan 8.360 nan 0.000 0.397 187 R N 1.216 121.686 120.500 -0.049 0.000 2.127 187 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 187 R C 1.684 177.972 176.300 -0.021 0.000 1.134 187 R CA 2.228 58.303 56.100 -0.042 0.000 0.975 187 R CB -0.318 29.964 30.300 -0.030 0.000 0.865 187 R HN 0.479 nan 8.270 nan 0.000 0.447 188 S N -1.081 114.616 115.700 -0.005 0.000 2.501 188 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 188 S C 0.791 175.417 174.600 0.044 0.000 0.997 188 S CA 0.552 58.761 58.200 0.015 0.000 0.919 188 S CB 0.169 63.377 63.200 0.014 0.000 0.778 188 S HN 0.285 nan 8.310 nan 0.000 0.523 189 D N 1.949 122.379 120.400 0.050 0.000 2.277 189 D HA 0.194 4.834 4.640 -0.000 0.000 0.209 189 D C 1.729 178.121 176.300 0.154 0.000 0.970 189 D CA 0.522 54.604 54.000 0.136 0.000 0.874 189 D CB -0.224 40.690 40.800 0.190 0.000 0.982 189 D HN 0.382 nan 8.370 nan 0.000 0.504 190 L N 1.001 122.212 121.223 -0.019 0.000 2.446 190 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 190 L C 1.031 177.942 176.870 0.067 0.000 1.116 190 L CA -0.072 54.732 54.840 -0.060 0.000 0.844 190 L CB -0.434 41.499 42.059 -0.210 0.000 0.970 190 L HN -0.097 nan 8.230 nan 0.000 0.457 191 S N 0.239 115.970 115.700 0.052 0.000 2.563 191 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 191 S C 0.362 175.020 174.600 0.096 0.000 1.364 191 S CA -0.027 58.207 58.200 0.056 0.000 1.010 191 S CB 1.653 64.871 63.200 0.030 0.000 0.877 191 S HN 0.325 nan 8.310 nan 0.000 0.549 192 A N 0.693 123.561 122.820 0.080 0.000 2.532 192 A HA 0.401 4.721 4.320 -0.000 0.000 0.140 192 A C 0.379 178.000 177.584 0.063 0.000 1.501 192 A CA 0.310 52.406 52.037 0.098 0.000 2.471 192 A CB -0.644 18.451 19.000 0.158 0.000 2.540 192 A HN 0.657 nan 8.150 nan 0.000 1.089 193 D N -0.132 120.304 120.400 0.059 0.000 2.500 193 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 193 D C 0.312 176.624 176.300 0.020 0.000 1.159 193 D CA 0.240 54.259 54.000 0.032 0.000 0.828 193 D CB 0.269 41.087 40.800 0.031 0.000 1.039 193 D HN 0.547 nan 8.370 nan 0.000 0.512 194 I N -0.643 119.944 120.570 0.028 0.000 2.754 194 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 194 I C -0.006 176.116 176.117 0.008 0.000 1.166 194 I CA -0.017 61.295 61.300 0.020 0.000 1.417 194 I CB 0.507 38.527 38.000 0.034 0.000 1.382 194 I HN -0.224 nan 8.210 nan 0.000 0.588 195 N N 4.699 123.418 118.700 0.032 0.000 2.898 195 N HA 0.078 4.818 4.740 -0.000 0.000 0.245 195 N C 0.520 176.120 175.510 0.151 0.000 1.185 195 N CA -0.151 52.960 53.050 0.101 0.000 0.879 195 N CB 1.103 39.729 38.487 0.231 0.000 1.157 195 N HN 0.893 nan 8.380 nan 0.000 0.503 196 E N 0.813 121.047 120.200 0.056 0.000 2.204 196 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 196 E C 1.302 177.951 176.600 0.083 0.000 0.990 196 E CA 1.343 57.757 56.400 0.023 0.000 0.821 196 E CB -0.400 29.294 29.700 -0.011 0.000 0.750 196 E HN 0.728 nan 8.360 nan 0.000 0.477 197 H N 0.189 119.222 119.070 -0.063 0.000 2.456 197 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 197 H C 2.023 177.306 175.328 -0.076 0.000 1.079 197 H CA 0.811 56.826 56.048 -0.055 0.000 1.322 197 H CB -0.167 29.574 29.762 -0.035 0.000 1.388 197 H HN 0.136 nan 8.280 nan 0.000 0.538 198 L N 1.208 122.342 121.223 -0.148 0.000 1.961 198 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 198 L C 2.908 179.649 176.870 -0.216 0.000 1.075 198 L CA 1.546 56.213 54.840 -0.287 0.000 0.749 198 L CB -0.497 41.438 42.059 -0.207 0.000 0.890 198 L HN 0.423 nan 8.230 nan 0.000 0.433 199 I N -2.156 118.276 120.570 -0.230 0.000 2.315 199 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 199 I C 2.391 178.239 176.117 -0.448 0.000 1.125 199 I CA 1.418 62.486 61.300 -0.387 0.000 1.392 199 I CB -0.420 37.274 38.000 -0.510 0.000 1.065 199 I HN 0.062 nan 8.210 nan 0.000 0.424 200 V N 1.265 120.999 119.914 -0.301 0.000 2.970 200 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 200 V C 2.249 178.245 176.094 -0.162 0.000 1.100 200 V CA 1.807 63.959 62.300 -0.247 0.000 1.122 200 V CB -0.497 31.282 31.823 -0.073 0.000 0.721 200 V HN 0.543 nan 8.190 nan 0.000 0.483 201 E N -0.318 119.797 120.200 -0.141 0.000 2.021 201 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 201 E C 2.001 178.566 176.600 -0.058 0.000 0.980 201 E CA 1.380 57.729 56.400 -0.086 0.000 0.803 201 E CB -0.232 29.405 29.700 -0.104 0.000 0.766 201 E HN 0.516 nan 8.360 nan 0.000 0.449 202 L N 0.413 121.603 121.223 -0.056 0.000 1.955 202 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 202 L C 2.030 178.931 176.870 0.053 0.000 1.072 202 L CA 1.856 56.717 54.840 0.035 0.000 0.755 202 L CB -1.013 41.096 42.059 0.083 0.000 0.888 202 L HN 0.242 nan 8.230 nan 0.000 0.432 203 Y N -0.073 120.057 120.300 -0.282 0.000 2.219 203 Y HA -0.334 4.216 4.550 -0.000 0.000 0.283 203 Y C 2.534 178.259 175.900 -0.291 0.000 1.191 203 Y CA 1.063 58.907 58.100 -0.427 0.000 1.199 203 Y CB -0.148 37.722 38.460 -0.984 0.000 0.972 203 Y HN 0.393 nan 8.280 nan 0.000 0.527 204 S N -0.694 114.975 115.700 -0.052 0.000 2.446 204 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 204 S C 1.133 175.759 174.600 0.044 0.000 1.016 204 S CA 0.102 58.345 58.200 0.072 0.000 0.943 204 S CB 0.014 63.266 63.200 0.087 0.000 0.786 204 S HN 0.195 nan 8.310 nan 0.000 0.508 205 K N 0.000 120.409 120.400 0.015 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.288 56.287 0.003 0.000 0.838 205 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543