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 2eum_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAEHLLKPLP ADKQIETGPF LEAVSHLPPF FDCLGSPVFT PIKADISGNI DATA SEQUENCE TKIKAVYDTN PAKFRTLQNI LEVEKEMYGA EWPKVGATLA LMWLKRGLRF DATA SEQUENCE IQVFLQSICD GERDENHPNL IRVNATKAYE MALKKYHGWI VQKIFQAALY DATA SEQUENCE AAPYKSDFLK ALSKXQNVTE EECLEKIRLF LVNYTATIDV IYEMYTQMNA DATA SEQUENCE ELNYKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.715 176.870 -0.259 0.000 1.165 4 L CA 0.000 54.579 54.840 -0.434 0.000 0.813 4 L CB 0.000 41.591 42.059 -0.779 0.000 0.961 5 A N -0.451 122.285 122.820 -0.139 0.000 2.251 5 A HA 0.190 4.501 4.320 -0.014 0.000 0.209 5 A C 1.436 178.962 177.584 -0.096 0.000 1.187 5 A CA 0.719 52.729 52.037 -0.046 0.000 0.823 5 A CB -0.216 18.764 19.000 -0.034 0.000 0.846 5 A HN 0.376 nan 8.150 nan 0.000 0.486 6 E N -0.161 119.911 120.200 -0.212 0.000 2.340 6 E HA 0.018 4.360 4.350 -0.014 0.000 0.194 6 E C -0.141 176.103 176.600 -0.593 0.000 0.996 6 E CA 0.621 56.767 56.400 -0.424 0.000 0.869 6 E CB -0.003 29.340 29.700 -0.595 0.000 0.835 6 E HN 0.692 nan 8.360 nan 0.000 0.493 7 H N 0.440 119.483 119.070 -0.045 0.000 2.535 7 H HA 0.295 4.842 4.556 -0.016 0.000 0.232 7 H C 0.129 175.542 175.328 0.142 0.000 1.405 7 H CA -0.292 55.743 56.048 -0.021 0.000 1.224 7 H CB 0.016 29.670 29.762 -0.181 0.000 1.763 7 H HN -0.049 nan 8.280 nan 0.000 0.529 8 L N 1.442 122.794 121.223 0.214 0.000 2.485 8 L HA -0.010 4.322 4.340 -0.014 0.000 0.275 8 L C 0.347 177.346 176.870 0.215 0.000 1.207 8 L CA -0.312 54.676 54.840 0.246 0.000 0.855 8 L CB 0.450 42.599 42.059 0.151 0.000 1.114 8 L HN 0.059 nan 8.230 nan 0.000 0.485 9 L N 3.633 124.970 121.223 0.191 0.000 2.397 9 L HA 0.154 4.485 4.340 -0.014 0.000 0.271 9 L C 0.525 177.470 176.870 0.125 0.000 1.148 9 L CA 0.220 55.160 54.840 0.167 0.000 0.825 9 L CB 0.336 42.499 42.059 0.172 0.000 1.117 9 L HN 0.428 nan 8.230 nan 0.000 0.456 10 K N 3.910 124.386 120.400 0.126 0.000 2.440 10 K HA 0.132 4.443 4.320 -0.014 0.000 0.270 10 K C -2.193 174.456 176.600 0.083 0.000 0.980 10 K CA -1.337 55.009 56.287 0.098 0.000 0.953 10 K CB -0.278 32.281 32.500 0.099 0.000 0.925 10 K HN 0.393 nan 8.250 nan 0.000 0.497 11 P HA 0.047 nan 4.420 nan 0.000 0.272 11 P C -0.139 177.190 177.300 0.048 0.000 1.223 11 P CA -0.202 62.926 63.100 0.047 0.000 0.784 11 P CB 0.482 32.203 31.700 0.036 0.000 0.923 12 L N 3.657 124.903 121.223 0.038 0.000 2.578 12 L HA 0.058 4.390 4.340 -0.014 0.000 0.279 12 L C -1.098 175.789 176.870 0.030 0.000 1.227 12 L CA -1.155 53.705 54.840 0.033 0.000 0.900 12 L CB -0.714 41.358 42.059 0.021 0.000 1.144 12 L HN 0.358 nan 8.230 nan 0.000 0.496 13 P HA 0.051 nan 4.420 nan 0.000 0.274 13 P C 0.242 177.554 177.300 0.020 0.000 1.260 13 P CA -0.392 62.725 63.100 0.027 0.000 0.793 13 P CB 0.730 32.448 31.700 0.030 0.000 1.048 14 A N 1.173 124.003 122.820 0.018 0.000 1.933 14 A HA -0.203 4.109 4.320 -0.014 0.000 0.218 14 A C 1.466 179.057 177.584 0.012 0.000 1.175 14 A CA 2.090 54.135 52.037 0.014 0.000 0.628 14 A CB -1.345 17.663 19.000 0.012 0.000 0.814 14 A HN 0.681 nan 8.150 nan 0.000 0.444 15 D N -1.559 118.849 120.400 0.013 0.000 2.349 15 D HA -0.001 4.631 4.640 -0.014 0.000 0.224 15 D C 0.481 176.787 176.300 0.010 0.000 1.029 15 D CA 0.444 54.450 54.000 0.010 0.000 0.879 15 D CB -0.474 40.333 40.800 0.011 0.000 0.906 15 D HN 0.470 nan 8.370 nan 0.000 0.528 16 K N -0.790 119.616 120.400 0.011 0.000 3.160 16 K HA -0.158 4.154 4.320 -0.014 0.000 0.280 16 K C -0.628 175.975 176.600 0.006 0.000 1.154 16 K CA 0.567 56.860 56.287 0.009 0.000 0.822 16 K CB -1.131 31.373 32.500 0.007 0.000 1.239 16 K HN 0.301 nan 8.250 nan 0.000 0.489 17 Q N 0.413 120.219 119.800 0.009 0.000 2.278 17 Q HA 0.387 4.719 4.340 -0.014 0.000 0.257 17 Q C 0.103 176.108 176.000 0.008 0.000 0.928 17 Q CA -0.251 55.556 55.803 0.007 0.000 0.932 17 Q CB 1.019 29.765 28.738 0.014 0.000 1.221 17 Q HN 0.248 nan 8.270 nan 0.000 0.434 18 I N 1.986 122.547 120.570 -0.016 0.000 2.304 18 I HA 0.115 4.276 4.170 -0.014 0.000 0.291 18 I C 0.557 176.673 176.117 -0.001 0.000 1.018 18 I CA -0.302 60.985 61.300 -0.022 0.000 1.260 18 I CB 0.749 38.678 38.000 -0.118 0.000 1.390 18 I HN 0.338 nan 8.210 nan 0.000 0.475 19 E N 4.133 124.362 120.200 0.048 0.000 2.366 19 E HA 0.017 4.358 4.350 -0.014 0.000 0.266 19 E C 0.729 177.364 176.600 0.059 0.000 1.015 19 E CA 0.028 56.469 56.400 0.068 0.000 0.906 19 E CB 0.876 30.628 29.700 0.085 0.000 0.979 19 E HN 0.606 nan 8.360 nan 0.000 0.443 20 T N 2.509 117.067 114.554 0.008 0.000 2.701 20 T HA -0.144 4.197 4.350 -0.014 0.000 0.263 20 T C 1.722 176.268 174.700 -0.258 0.000 1.040 20 T CA 1.117 63.150 62.100 -0.113 0.000 1.147 20 T CB -0.312 68.444 68.868 -0.186 0.000 0.865 20 T HN 0.721 nan 8.240 nan 0.000 0.426 21 G N 2.695 111.246 108.800 -0.415 0.000 2.587 21 G HA2 -0.196 3.755 3.960 -0.014 0.000 0.217 21 G HA3 -0.196 3.755 3.960 -0.014 0.000 0.217 21 G C -0.625 174.237 174.900 -0.063 0.000 1.240 21 G CA 0.939 45.856 45.100 -0.305 0.000 0.794 21 G HN 0.389 nan 8.290 nan 0.000 0.580 22 P HA -0.163 nan 4.420 nan 0.000 0.216 22 P C 1.649 179.012 177.300 0.106 0.000 1.154 22 P CA 1.003 64.152 63.100 0.081 0.000 0.865 22 P CB -0.174 31.590 31.700 0.106 0.000 0.789 23 F N 0.104 120.049 119.950 -0.009 0.000 2.095 23 F HA -0.180 4.335 4.527 -0.021 0.000 0.298 23 F C 2.011 177.817 175.800 0.009 0.000 1.104 23 F CA 1.519 59.529 58.000 0.016 0.000 1.232 23 F CB -0.918 38.086 39.000 0.006 0.000 0.987 23 F HN -0.250 nan 8.300 nan 0.000 0.475 24 L N -0.020 121.174 121.223 -0.048 0.000 2.046 24 L HA -0.189 4.143 4.340 -0.014 0.000 0.208 24 L C 2.630 179.387 176.870 -0.188 0.000 1.077 24 L CA 1.572 56.322 54.840 -0.151 0.000 0.747 24 L CB -0.922 41.099 42.059 -0.063 0.000 0.896 24 L HN 0.181 nan 8.230 nan 0.000 0.432 25 E N 0.673 120.799 120.200 -0.124 0.000 2.058 25 E HA -0.260 4.082 4.350 -0.014 0.000 0.194 25 E C 2.150 178.633 176.600 -0.194 0.000 0.997 25 E CA 1.645 57.962 56.400 -0.138 0.000 0.801 25 E CB 0.033 29.718 29.700 -0.025 0.000 0.746 25 E HN 0.440 nan 8.360 nan 0.000 0.450 26 A N 0.821 123.599 122.820 -0.070 0.000 1.851 26 A HA -0.181 4.131 4.320 -0.014 0.000 0.216 26 A C 2.482 180.071 177.584 0.008 0.000 1.195 26 A CA 2.556 54.633 52.037 0.067 0.000 0.622 26 A CB -1.026 18.021 19.000 0.079 0.000 0.831 26 A HN 0.269 nan 8.150 nan 0.000 0.444 27 V N -1.083 118.720 119.914 -0.184 0.000 2.970 27 V HA -0.090 4.022 4.120 -0.014 0.000 0.260 27 V C 2.188 178.232 176.094 -0.084 0.000 1.100 27 V CA 2.012 64.240 62.300 -0.120 0.000 1.122 27 V CB -1.190 30.455 31.823 -0.298 0.000 0.721 27 V HN 0.712 nan 8.190 nan 0.000 0.483 28 S N -0.327 115.248 115.700 -0.209 0.000 2.547 28 S HA -0.155 4.306 4.470 -0.014 0.000 0.235 28 S C 1.665 176.127 174.600 -0.231 0.000 0.980 28 S CA 1.043 59.114 58.200 -0.216 0.000 0.941 28 S CB -0.982 62.053 63.200 -0.275 0.000 0.763 28 S HN 0.794 nan 8.310 nan 0.000 0.532 29 H N 0.871 119.923 119.070 -0.029 0.000 2.551 29 H HA 0.309 4.855 4.556 -0.016 0.000 0.266 29 H C 1.765 177.186 175.328 0.155 0.000 0.964 29 H CA 0.581 56.613 56.048 -0.027 0.000 1.180 29 H CB -0.011 29.672 29.762 -0.132 0.000 1.408 29 H HN 0.433 nan 8.280 nan 0.000 0.563 30 L N 0.489 121.872 121.223 0.268 0.000 2.068 30 L HA -0.017 4.314 4.340 -0.014 0.000 0.204 30 L C -0.361 176.745 176.870 0.392 0.000 1.076 30 L CA 0.565 55.614 54.840 0.349 0.000 0.753 30 L CB -1.530 40.679 42.059 0.250 0.000 0.910 30 L HN 0.141 nan 8.230 nan 0.000 0.439 31 P HA -0.163 nan 4.420 nan 0.000 0.216 31 P C -1.311 176.182 177.300 0.322 0.000 1.157 31 P CA 1.761 65.083 63.100 0.370 0.000 0.880 31 P CB -1.152 30.652 31.700 0.174 0.000 0.791 32 P HA -0.185 nan 4.420 nan 0.000 0.217 32 P C 1.115 178.364 177.300 -0.086 0.000 1.148 32 P CA 1.317 64.400 63.100 -0.027 0.000 0.834 32 P CB -0.703 30.889 31.700 -0.181 0.000 0.783 33 F N -2.877 117.061 119.950 -0.020 0.000 2.408 33 F HA -0.109 4.412 4.527 -0.009 0.000 0.300 33 F C 1.820 177.505 175.800 -0.193 0.000 1.090 33 F CA 0.891 58.804 58.000 -0.146 0.000 1.427 33 F CB -0.979 37.870 39.000 -0.251 0.000 1.070 33 F HN -0.118 nan 8.300 nan 0.000 0.549 34 F N 0.077 120.108 119.950 0.135 0.000 2.407 34 F HA -0.122 4.396 4.527 -0.015 0.000 0.299 34 F C 1.956 177.796 175.800 0.067 0.000 1.097 34 F CA 0.855 58.889 58.000 0.056 0.000 1.422 34 F CB -0.520 38.523 39.000 0.072 0.000 1.067 34 F HN -0.083 nan 8.300 nan 0.000 0.539 35 D N -1.035 119.487 120.400 0.203 0.000 2.312 35 D HA -0.069 4.563 4.640 -0.014 0.000 0.211 35 D C 1.379 177.743 176.300 0.106 0.000 0.964 35 D CA 0.902 54.985 54.000 0.138 0.000 0.877 35 D CB -0.219 40.623 40.800 0.070 0.000 0.924 35 D HN 0.279 nan 8.370 nan 0.000 0.515 36 C N 0.227 119.573 119.300 0.076 0.000 2.881 36 C HA 0.309 4.760 4.460 -0.014 0.000 0.290 36 C C 1.724 176.765 174.990 0.085 0.000 1.362 36 C CA -0.531 58.521 59.018 0.057 0.000 1.757 36 C CB -0.935 26.806 27.740 0.002 0.000 2.265 36 C HN 0.116 nan 8.230 nan 0.000 0.600 37 L N 1.499 122.780 121.223 0.097 0.000 2.599 37 L HA 0.265 4.596 4.340 -0.014 0.000 0.230 37 L C 1.884 178.889 176.870 0.225 0.000 1.141 37 L CA 1.463 56.355 54.840 0.087 0.000 0.877 37 L CB -0.896 40.986 42.059 -0.295 0.000 1.009 37 L HN 0.557 nan 8.230 nan 0.000 0.447 38 G N -0.708 108.218 108.800 0.210 0.000 2.198 38 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.257 38 G HA3 -0.256 3.695 3.960 -0.014 0.000 0.257 38 G C 0.320 175.340 174.900 0.200 0.000 1.042 38 G CA 0.461 45.670 45.100 0.182 0.000 0.791 38 G HN 0.445 nan 8.290 nan 0.000 0.502 39 S N -0.647 115.218 115.700 0.275 0.000 2.543 39 S HA 0.716 5.177 4.470 -0.014 0.000 0.271 39 S C -1.162 173.503 174.600 0.108 0.000 1.148 39 S CA -0.285 58.007 58.200 0.154 0.000 0.914 39 S CB 1.921 65.157 63.200 0.060 0.000 1.096 39 S HN -0.002 nan 8.310 nan 0.000 0.471 40 P HA -0.013 nan 4.420 nan 0.000 0.223 40 P C 1.504 178.744 177.300 -0.100 0.000 1.151 40 P CA 0.600 63.689 63.100 -0.019 0.000 0.787 40 P CB 0.004 31.684 31.700 -0.034 0.000 0.788 41 V N -0.543 119.226 119.914 -0.241 0.000 2.439 41 V HA -0.228 3.883 4.120 -0.014 0.000 0.253 41 V C 2.084 177.931 176.094 -0.412 0.000 1.074 41 V CA 1.799 63.854 62.300 -0.409 0.000 1.076 41 V CB -1.362 30.083 31.823 -0.629 0.000 0.664 41 V HN -0.018 nan 8.190 nan 0.000 0.461 42 F N -0.356 119.587 119.950 -0.012 0.000 2.780 42 F HA 0.017 4.536 4.527 -0.012 0.000 0.299 42 F C 2.280 178.033 175.800 -0.077 0.000 1.146 42 F CA 0.733 58.727 58.000 -0.010 0.000 1.428 42 F CB -1.228 37.860 39.000 0.145 0.000 1.115 42 F HN 0.042 nan 8.300 nan 0.000 0.583 43 T N 1.181 115.770 114.554 0.058 0.000 2.684 43 T HA -0.130 4.212 4.350 -0.014 0.000 0.267 43 T C -0.366 174.296 174.700 -0.062 0.000 1.036 43 T CA 1.568 63.671 62.100 0.005 0.000 1.148 43 T CB -1.099 67.768 68.868 -0.003 0.000 0.863 43 T HN 0.111 nan 8.240 nan 0.000 0.436 44 P HA 0.071 nan 4.420 nan 0.000 0.220 44 P C 1.308 178.516 177.300 -0.154 0.000 1.148 44 P CA 0.785 63.817 63.100 -0.114 0.000 0.803 44 P CB -0.148 31.481 31.700 -0.118 0.000 0.782 45 I N -0.476 119.978 120.570 -0.193 0.000 2.233 45 I HA -0.206 3.955 4.170 -0.014 0.000 0.243 45 I C 2.496 178.328 176.117 -0.476 0.000 1.093 45 I CA 1.281 62.385 61.300 -0.326 0.000 1.380 45 I CB -0.440 37.335 38.000 -0.375 0.000 1.067 45 I HN -0.084 nan 8.210 nan 0.000 0.413 46 K N 1.522 121.632 120.400 -0.484 0.000 2.020 46 K HA -0.251 4.061 4.320 -0.014 0.000 0.212 46 K C 2.202 178.710 176.600 -0.153 0.000 1.050 46 K CA 1.875 57.974 56.287 -0.314 0.000 0.929 46 K CB -0.176 32.273 32.500 -0.086 0.000 0.714 46 K HN 0.296 nan 8.250 nan 0.000 0.443 47 A N 1.540 124.286 122.820 -0.122 0.000 1.940 47 A HA -0.240 4.072 4.320 -0.014 0.000 0.219 47 A C 2.000 179.533 177.584 -0.086 0.000 1.176 47 A CA 2.091 54.078 52.037 -0.084 0.000 0.631 47 A CB -0.704 18.248 19.000 -0.080 0.000 0.814 47 A HN 0.622 nan 8.150 nan 0.000 0.446 48 D N -0.265 120.067 120.400 -0.114 0.000 2.123 48 D HA -0.098 4.534 4.640 -0.014 0.000 0.200 48 D C 1.906 178.174 176.300 -0.053 0.000 0.976 48 D CA 1.319 55.258 54.000 -0.100 0.000 0.831 48 D CB -0.036 40.690 40.800 -0.124 0.000 0.974 48 D HN 0.511 nan 8.370 nan 0.000 0.469 49 I N 0.464 121.000 120.570 -0.055 0.000 2.233 49 I HA -0.206 3.956 4.170 -0.014 0.000 0.243 49 I C 2.721 178.853 176.117 0.025 0.000 1.093 49 I CA 0.459 61.768 61.300 0.014 0.000 1.380 49 I CB -0.272 37.757 38.000 0.048 0.000 1.067 49 I HN -0.080 nan 8.210 nan 0.000 0.413 50 S N 0.897 116.599 115.700 0.004 0.000 2.365 50 S HA -0.185 4.276 4.470 -0.014 0.000 0.225 50 S C 2.129 176.730 174.600 0.001 0.000 1.039 50 S CA 1.673 59.876 58.200 0.005 0.000 1.033 50 S CB -0.862 62.335 63.200 -0.004 0.000 0.887 50 S HN 0.657 nan 8.310 nan 0.000 0.447 51 G N 2.191 110.983 108.800 -0.012 0.000 2.418 51 G HA2 -0.240 3.711 3.960 -0.014 0.000 0.217 51 G HA3 -0.240 3.711 3.960 -0.014 0.000 0.217 51 G C 1.396 176.298 174.900 0.003 0.000 1.158 51 G CA 0.821 45.913 45.100 -0.014 0.000 0.771 51 G HN 0.404 nan 8.290 nan 0.000 0.545 52 N N 0.676 119.385 118.700 0.016 0.000 2.106 52 N HA -0.034 4.698 4.740 -0.014 0.000 0.188 52 N C 2.298 177.843 175.510 0.059 0.000 1.029 52 N CA 0.789 53.867 53.050 0.046 0.000 0.848 52 N CB -0.286 38.247 38.487 0.076 0.000 1.007 52 N HN 0.350 nan 8.380 nan 0.000 0.423 53 I N 0.865 121.467 120.570 0.054 0.000 2.151 53 I HA -0.284 3.877 4.170 -0.014 0.000 0.243 53 I C 2.011 178.149 176.117 0.036 0.000 1.080 53 I CA 1.196 62.524 61.300 0.047 0.000 1.339 53 I CB -0.626 37.383 38.000 0.014 0.000 1.039 53 I HN 0.114 nan 8.210 nan 0.000 0.409 54 T N 0.352 114.920 114.554 0.023 0.000 2.720 54 T HA -0.210 4.132 4.350 -0.014 0.000 0.268 54 T C 1.923 176.640 174.700 0.029 0.000 1.037 54 T CA 1.422 63.535 62.100 0.022 0.000 1.144 54 T CB -0.167 68.707 68.868 0.010 0.000 0.864 54 T HN 0.251 nan 8.240 nan 0.000 0.444 55 K N 0.522 120.938 120.400 0.028 0.000 2.032 55 K HA -0.015 4.296 4.320 -0.014 0.000 0.209 55 K C 2.118 178.736 176.600 0.031 0.000 1.048 55 K CA 1.299 57.602 56.287 0.027 0.000 0.927 55 K CB -0.322 32.194 32.500 0.025 0.000 0.712 55 K HN 0.338 nan 8.250 nan 0.000 0.441 56 I N 0.716 121.314 120.570 0.045 0.000 2.252 56 I HA -0.262 3.900 4.170 -0.014 0.000 0.245 56 I C 2.272 178.427 176.117 0.063 0.000 1.102 56 I CA 0.997 62.325 61.300 0.047 0.000 1.385 56 I CB -0.212 37.840 38.000 0.086 0.000 1.064 56 I HN 0.049 nan 8.210 nan 0.000 0.414 57 K N 1.919 122.365 120.400 0.077 0.000 2.103 57 K HA -0.167 4.145 4.320 -0.014 0.000 0.207 57 K C 2.014 178.701 176.600 0.145 0.000 1.048 57 K CA 1.880 58.241 56.287 0.123 0.000 0.930 57 K CB -0.356 32.193 32.500 0.081 0.000 0.716 57 K HN 0.300 nan 8.250 nan 0.000 0.444 58 A N -0.122 122.744 122.820 0.077 0.000 1.968 58 A HA -0.015 4.297 4.320 -0.014 0.000 0.217 58 A C 2.267 179.870 177.584 0.031 0.000 1.169 58 A CA 1.418 53.488 52.037 0.056 0.000 0.638 58 A CB -0.447 18.576 19.000 0.037 0.000 0.812 58 A HN 0.138 nan 8.150 nan 0.000 0.446 59 V N -1.412 118.490 119.914 -0.019 0.000 2.323 59 V HA -0.234 3.877 4.120 -0.014 0.000 0.244 59 V C 2.302 178.267 176.094 -0.215 0.000 1.041 59 V CA 1.935 64.135 62.300 -0.165 0.000 1.025 59 V CB -0.974 30.665 31.823 -0.307 0.000 0.656 59 V HN 0.712 nan 8.190 nan 0.000 0.451 60 Y N 1.719 121.898 120.300 -0.203 0.000 2.114 60 Y HA -0.288 4.255 4.550 -0.012 0.000 0.282 60 Y C 2.327 178.302 175.900 0.126 0.000 1.165 60 Y CA 2.128 60.229 58.100 0.002 0.000 1.148 60 Y CB -0.473 38.014 38.460 0.046 0.000 0.972 60 Y HN 0.327 nan 8.280 nan 0.000 0.504 61 D N -0.709 119.706 120.400 0.025 0.000 2.265 61 D HA -0.155 4.476 4.640 -0.014 0.000 0.208 61 D C 2.232 178.510 176.300 -0.036 0.000 0.977 61 D CA 1.814 55.783 54.000 -0.052 0.000 0.871 61 D CB -0.498 40.331 40.800 0.047 0.000 0.925 61 D HN 0.624 nan 8.370 nan 0.000 0.485 62 T N -2.271 112.306 114.554 0.039 0.000 2.995 62 T HA -0.105 4.236 4.350 -0.014 0.000 0.269 62 T C 0.917 175.669 174.700 0.087 0.000 1.091 62 T CA 0.492 62.640 62.100 0.080 0.000 1.128 62 T CB 0.242 69.190 68.868 0.134 0.000 0.891 62 T HN -0.122 nan 8.240 nan 0.000 0.492 63 N N 0.734 119.506 118.700 0.119 0.000 3.153 63 N HA 0.266 4.997 4.740 -0.014 0.000 0.208 63 N C -2.886 172.606 175.510 -0.031 0.000 1.462 63 N CA -1.303 51.763 53.050 0.026 0.000 0.754 63 N CB 1.510 39.978 38.487 -0.031 0.000 1.558 63 N HN -0.081 nan 8.380 nan 0.000 0.605 64 P HA -0.087 nan 4.420 nan 0.000 0.216 64 P C 1.022 178.279 177.300 -0.072 0.000 1.150 64 P CA 1.408 64.235 63.100 -0.456 0.000 0.843 64 P CB 0.448 31.907 31.700 -0.402 0.000 0.787 65 A N -0.572 122.212 122.820 -0.060 0.000 1.930 65 A HA -0.141 4.170 4.320 -0.014 0.000 0.215 65 A C 2.245 179.789 177.584 -0.066 0.000 1.176 65 A CA 1.475 53.496 52.037 -0.026 0.000 0.632 65 A CB -1.002 17.973 19.000 -0.041 0.000 0.819 65 A HN 0.093 nan 8.150 nan 0.000 0.445 66 K N -1.699 118.588 120.400 -0.188 0.000 2.148 66 K HA -0.059 4.253 4.320 -0.014 0.000 0.204 66 K C -0.185 176.159 176.600 -0.426 0.000 1.050 66 K CA 1.086 57.137 56.287 -0.393 0.000 0.942 66 K CB -0.122 31.978 32.500 -0.666 0.000 0.724 66 K HN 0.391 nan 8.250 nan 0.000 0.446 67 F N 0.285 120.279 119.950 0.074 0.000 2.850 67 F HA 0.333 4.851 4.527 -0.016 0.000 0.306 67 F C 1.330 177.294 175.800 0.275 0.000 1.162 67 F CA -0.627 57.474 58.000 0.168 0.000 1.327 67 F CB 0.213 39.347 39.000 0.224 0.000 0.953 67 F HN -0.085 nan 8.300 nan 0.000 0.507 68 R N 0.426 121.103 120.500 0.295 0.000 2.103 68 R HA -0.121 4.211 4.340 -0.014 0.000 0.242 68 R C 0.810 177.246 176.300 0.227 0.000 1.142 68 R CA 1.806 58.072 56.100 0.278 0.000 0.960 68 R CB -0.055 30.332 30.300 0.145 0.000 0.858 68 R HN 0.384 nan 8.270 nan 0.000 0.439 69 T N -3.728 110.928 114.554 0.169 0.000 2.924 69 T HA 0.292 4.634 4.350 -0.014 0.000 0.291 69 T C 1.288 176.045 174.700 0.095 0.000 1.045 69 T CA -0.947 61.212 62.100 0.097 0.000 1.015 69 T CB 1.545 70.448 68.868 0.058 0.000 1.103 69 T HN 0.015 nan 8.240 nan 0.000 0.496 70 L N 0.371 121.600 121.223 0.010 0.000 2.046 70 L HA -0.111 4.221 4.340 -0.014 0.000 0.208 70 L C 2.992 179.874 176.870 0.020 0.000 1.077 70 L CA 1.635 56.464 54.840 -0.018 0.000 0.747 70 L CB -0.728 41.237 42.059 -0.155 0.000 0.896 70 L HN 0.770 nan 8.230 nan 0.000 0.432 71 Q N 1.007 120.812 119.800 0.008 0.000 2.077 71 Q HA -0.233 4.098 4.340 -0.014 0.000 0.206 71 Q C 1.894 177.922 176.000 0.046 0.000 0.989 71 Q CA 2.051 57.861 55.803 0.012 0.000 0.853 71 Q CB -0.225 28.515 28.738 0.003 0.000 0.907 71 Q HN 0.370 nan 8.270 nan 0.000 0.418 72 N N 0.008 118.753 118.700 0.075 0.000 2.036 72 N HA -0.163 4.568 4.740 -0.014 0.000 0.195 72 N C 1.772 177.405 175.510 0.204 0.000 1.037 72 N CA 1.730 54.840 53.050 0.100 0.000 0.855 72 N CB -0.458 38.097 38.487 0.113 0.000 1.033 72 N HN 0.364 nan 8.380 nan 0.000 0.423 73 I N 0.339 121.101 120.570 0.320 0.000 2.087 73 I HA -0.309 3.853 4.170 -0.014 0.000 0.240 73 I C 1.893 178.185 176.117 0.292 0.000 1.054 73 I CA 1.092 62.635 61.300 0.405 0.000 1.311 73 I CB -0.313 37.817 38.000 0.218 0.000 1.024 73 I HN 0.072 nan 8.210 nan 0.000 0.402 74 L N 0.580 121.914 121.223 0.186 0.000 2.046 74 L HA -0.225 4.106 4.340 -0.014 0.000 0.208 74 L C 2.655 179.572 176.870 0.078 0.000 1.077 74 L CA 1.980 56.953 54.840 0.221 0.000 0.747 74 L CB -0.883 41.236 42.059 0.100 0.000 0.896 74 L HN 0.415 nan 8.230 nan 0.000 0.432 75 E N -1.163 119.036 120.200 -0.002 0.000 2.112 75 E HA -0.127 4.215 4.350 -0.014 0.000 0.190 75 E C 2.093 178.614 176.600 -0.133 0.000 0.979 75 E CA 1.359 57.686 56.400 -0.121 0.000 0.814 75 E CB -0.522 29.130 29.700 -0.080 0.000 0.762 75 E HN 0.269 nan 8.360 nan 0.000 0.460 76 V N 2.062 121.966 119.914 -0.017 0.000 2.295 76 V HA -0.235 3.877 4.120 -0.014 0.000 0.246 76 V C 2.297 178.411 176.094 0.034 0.000 1.049 76 V CA 2.277 64.573 62.300 -0.007 0.000 1.024 76 V CB -0.552 31.274 31.823 0.006 0.000 0.648 76 V HN 0.276 nan 8.190 nan 0.000 0.447 77 E N -0.157 120.147 120.200 0.174 0.000 2.150 77 E HA -0.245 4.097 4.350 -0.014 0.000 0.193 77 E C 2.269 178.873 176.600 0.006 0.000 0.985 77 E CA 1.038 57.627 56.400 0.315 0.000 0.814 77 E CB -0.131 29.904 29.700 0.559 0.000 0.752 77 E HN 0.516 nan 8.360 nan 0.000 0.466 78 K N 1.278 121.268 120.400 -0.683 0.000 2.032 78 K HA -0.262 4.049 4.320 -0.014 0.000 0.209 78 K C 2.148 178.465 176.600 -0.472 0.000 1.048 78 K CA 1.749 57.269 56.287 -1.278 0.000 0.927 78 K CB 0.016 31.530 32.500 -1.644 0.000 0.712 78 K HN -0.096 nan 8.250 nan 0.000 0.441 79 E N 0.890 120.904 120.200 -0.310 0.000 2.051 79 E HA -0.198 4.144 4.350 -0.014 0.000 0.192 79 E C 1.996 178.521 176.600 -0.125 0.000 0.991 79 E CA 1.629 57.921 56.400 -0.180 0.000 0.799 79 E CB -0.210 29.399 29.700 -0.152 0.000 0.748 79 E HN 0.342 nan 8.360 nan 0.000 0.449 80 M N -1.067 118.458 119.600 -0.126 0.000 2.213 80 M HA -0.155 4.317 4.480 -0.014 0.000 0.263 80 M C 0.584 176.714 176.300 -0.284 0.000 1.062 80 M CA 1.506 56.674 55.300 -0.220 0.000 1.105 80 M CB 0.100 32.532 32.600 -0.281 0.000 1.385 80 M HN 0.193 nan 8.290 nan 0.000 0.417 81 Y N -0.843 119.466 120.300 0.016 0.000 2.641 81 Y HA 0.340 4.881 4.550 -0.015 0.000 0.248 81 Y C 1.480 177.423 175.900 0.073 0.000 1.170 81 Y CA -0.009 58.135 58.100 0.074 0.000 1.201 81 Y CB -0.307 38.252 38.460 0.165 0.000 1.232 81 Y HN 0.375 nan 8.280 nan 0.000 0.537 82 G N 1.925 110.805 108.800 0.133 0.000 2.678 82 G HA2 -0.480 3.471 3.960 -0.014 0.000 0.362 82 G HA3 -0.480 3.471 3.960 -0.014 0.000 0.362 82 G C 1.637 176.643 174.900 0.177 0.000 1.169 82 G CA 1.539 46.700 45.100 0.103 0.000 0.933 82 G HN 0.555 nan 8.290 nan 0.000 0.587 83 A N -0.603 122.309 122.820 0.153 0.000 2.169 83 A HA 0.368 4.679 4.320 -0.014 0.000 0.212 83 A C 2.085 179.762 177.584 0.155 0.000 1.153 83 A CA 2.013 54.136 52.037 0.143 0.000 0.756 83 A CB -0.176 18.880 19.000 0.093 0.000 0.813 83 A HN 0.611 nan 8.150 nan 0.000 0.471 84 E N -1.526 118.782 120.200 0.179 0.000 2.250 84 E HA 0.010 4.351 4.350 -0.014 0.000 0.192 84 E C 0.387 177.055 176.600 0.112 0.000 0.986 84 E CA -0.043 56.427 56.400 0.116 0.000 0.849 84 E CB -0.132 29.627 29.700 0.100 0.000 0.797 84 E HN 0.718 nan 8.360 nan 0.000 0.482 85 W N 2.996 124.297 121.300 0.001 0.000 2.193 85 W HA 0.062 4.713 4.660 -0.016 0.000 0.338 85 W C -1.533 174.988 176.519 0.003 0.000 1.310 85 W CA -1.437 55.900 57.345 -0.014 0.000 1.243 85 W CB 0.789 30.281 29.460 0.052 0.000 1.165 85 W HN -0.023 nan 8.180 nan 0.000 0.566 86 P HA -0.027 nan 4.420 nan 0.000 0.255 86 P C 0.056 177.013 177.300 -0.573 0.000 1.248 86 P CA 0.666 62.950 63.100 -1.360 0.000 0.807 86 P CB 0.160 30.985 31.700 -1.458 0.000 1.150 87 K N 1.450 121.680 120.400 -0.284 0.000 3.277 87 K HA 0.258 4.569 4.320 -0.014 0.000 0.280 87 K C -0.223 176.285 176.600 -0.154 0.000 1.182 87 K CA -0.203 55.993 56.287 -0.151 0.000 1.219 87 K CB -0.569 31.861 32.500 -0.117 0.000 1.373 87 K HN 0.010 nan 8.250 nan 0.000 0.392 88 V N -3.883 115.902 119.914 -0.215 0.000 3.216 88 V HA 0.787 4.898 4.120 -0.014 0.000 0.302 88 V C 0.343 176.284 176.094 -0.255 0.000 1.286 88 V CA -0.450 61.672 62.300 -0.296 0.000 1.048 88 V CB 0.962 32.396 31.823 -0.649 0.000 1.081 88 V HN 0.444 nan 8.190 nan 0.000 0.442 89 G N 1.314 109.977 108.800 -0.228 0.000 2.574 89 G HA2 0.063 4.014 3.960 -0.014 0.000 0.282 89 G HA3 0.063 4.014 3.960 -0.014 0.000 0.282 89 G C 1.041 175.938 174.900 -0.005 0.000 1.257 89 G CA 1.302 46.351 45.100 -0.085 0.000 0.956 89 G HN 2.409 nan 8.290 nan 0.000 0.560 90 A N -2.002 120.835 122.820 0.028 0.000 2.014 90 A HA 0.191 4.502 4.320 -0.014 0.000 0.218 90 A C 2.585 180.216 177.584 0.078 0.000 1.163 90 A CA 2.814 54.870 52.037 0.032 0.000 0.652 90 A CB -0.897 18.085 19.000 -0.029 0.000 0.808 90 A HN 1.340 nan 8.150 nan 0.000 0.449 91 T N 0.282 114.897 114.554 0.101 0.000 2.699 91 T HA -0.189 4.153 4.350 -0.014 0.000 0.268 91 T C 1.798 176.553 174.700 0.092 0.000 1.036 91 T CA 1.736 63.899 62.100 0.105 0.000 1.147 91 T CB -0.342 68.543 68.868 0.028 0.000 0.862 91 T HN 0.341 nan 8.240 nan 0.000 0.446 92 L N 1.141 122.379 121.223 0.025 0.000 2.109 92 L HA 0.230 4.561 4.340 -0.014 0.000 0.207 92 L C 2.577 179.541 176.870 0.157 0.000 1.086 92 L CA 1.634 56.517 54.840 0.071 0.000 0.760 92 L CB -1.093 40.999 42.059 0.055 0.000 0.910 92 L HN 0.208 nan 8.230 nan 0.000 0.437 93 A N -0.501 122.389 122.820 0.116 0.000 1.877 93 A HA -0.215 4.096 4.320 -0.014 0.000 0.216 93 A C 2.227 179.886 177.584 0.124 0.000 1.186 93 A CA 2.010 54.120 52.037 0.123 0.000 0.620 93 A CB -1.043 18.004 19.000 0.079 0.000 0.822 93 A HN 0.460 nan 8.150 nan 0.000 0.443 94 L N -0.997 120.289 121.223 0.105 0.000 2.217 94 L HA -0.000 4.331 4.340 -0.014 0.000 0.211 94 L C 2.350 179.131 176.870 -0.149 0.000 1.107 94 L CA 1.893 56.777 54.840 0.073 0.000 0.783 94 L CB -0.395 41.755 42.059 0.152 0.000 0.919 94 L HN 0.518 nan 8.230 nan 0.000 0.442 95 M N -2.213 117.247 119.600 -0.234 0.000 2.159 95 M HA -0.247 4.224 4.480 -0.014 0.000 0.263 95 M C 1.777 177.682 176.300 -0.658 0.000 1.063 95 M CA 2.018 56.897 55.300 -0.701 0.000 1.110 95 M CB -0.157 32.111 32.600 -0.553 0.000 1.374 95 M HN 0.362 nan 8.290 nan 0.000 0.411 96 W N -0.667 120.466 121.300 -0.278 0.000 2.576 96 W HA -0.012 4.641 4.660 -0.012 0.000 0.275 96 W C 1.892 178.335 176.519 -0.127 0.000 1.241 96 W CA -0.196 57.019 57.345 -0.217 0.000 1.328 96 W CB -0.221 29.154 29.460 -0.142 0.000 1.092 96 W HN 0.168 nan 8.180 nan 0.000 0.586 97 L N 2.237 123.534 121.223 0.123 0.000 2.012 97 L HA -0.234 4.098 4.340 -0.014 0.000 0.210 97 L C 2.562 179.491 176.870 0.099 0.000 1.073 97 L CA 2.392 57.308 54.840 0.126 0.000 0.748 97 L CB -1.122 41.029 42.059 0.153 0.000 0.891 97 L HN 0.075 nan 8.230 nan 0.000 0.431 98 K N -0.817 119.562 120.400 -0.034 0.000 2.103 98 K HA -0.226 4.085 4.320 -0.014 0.000 0.207 98 K C 2.102 178.749 176.600 0.079 0.000 1.048 98 K CA 1.782 58.048 56.287 -0.035 0.000 0.930 98 K CB -0.495 31.794 32.500 -0.352 0.000 0.716 98 K HN 0.330 nan 8.250 nan 0.000 0.444 99 R N 0.445 120.916 120.500 -0.048 0.000 2.092 99 R HA -0.030 4.301 4.340 -0.014 0.000 0.231 99 R C 2.691 179.116 176.300 0.209 0.000 1.119 99 R CA 1.343 57.476 56.100 0.056 0.000 0.970 99 R CB -0.507 29.694 30.300 -0.166 0.000 0.864 99 R HN 0.506 nan 8.270 nan 0.000 0.440 100 G N 0.956 109.883 108.800 0.213 0.000 2.408 100 G HA2 -0.170 3.782 3.960 -0.014 0.000 0.217 100 G HA3 -0.170 3.782 3.960 -0.014 0.000 0.217 100 G C 1.430 176.557 174.900 0.378 0.000 1.150 100 G CA 0.296 45.561 45.100 0.274 0.000 0.776 100 G HN 0.093 nan 8.290 nan 0.000 0.542 101 L N -0.303 121.117 121.223 0.327 0.000 2.072 101 L HA 0.052 4.384 4.340 -0.014 0.000 0.205 101 L C 2.859 179.914 176.870 0.308 0.000 1.079 101 L CA 1.038 56.104 54.840 0.377 0.000 0.752 101 L CB -0.326 41.910 42.059 0.295 0.000 0.906 101 L HN 0.145 nan 8.230 nan 0.000 0.436 102 R N 0.446 121.081 120.500 0.226 0.000 2.105 102 R HA -0.237 4.095 4.340 -0.014 0.000 0.239 102 R C 2.179 178.592 176.300 0.189 0.000 1.135 102 R CA 1.617 57.790 56.100 0.122 0.000 0.967 102 R CB -0.800 29.551 30.300 0.086 0.000 0.861 102 R HN 0.270 nan 8.270 nan 0.000 0.442 103 F N 0.234 120.285 119.950 0.167 0.000 2.102 103 F HA -0.123 4.397 4.527 -0.012 0.000 0.298 103 F C 1.809 177.766 175.800 0.263 0.000 1.105 103 F CA 1.830 59.946 58.000 0.192 0.000 1.239 103 F CB -0.188 38.935 39.000 0.204 0.000 0.991 103 F HN 0.013 nan 8.300 nan 0.000 0.474 104 I N 0.257 121.152 120.570 0.541 0.000 2.226 104 I HA -0.327 3.835 4.170 -0.014 0.000 0.245 104 I C 2.601 178.960 176.117 0.403 0.000 1.100 104 I CA 1.666 63.258 61.300 0.486 0.000 1.374 104 I CB -0.784 37.523 38.000 0.512 0.000 1.057 104 I HN 0.340 nan 8.210 nan 0.000 0.413 105 Q N 1.064 121.136 119.800 0.454 0.000 2.014 105 Q HA -0.225 4.107 4.340 -0.014 0.000 0.207 105 Q C 2.362 178.441 176.000 0.132 0.000 0.993 105 Q CA 2.630 58.642 55.803 0.348 0.000 0.850 105 Q CB -0.089 28.727 28.738 0.130 0.000 0.916 105 Q HN 0.369 nan 8.270 nan 0.000 0.417 106 V N 0.809 120.740 119.914 0.028 0.000 2.343 106 V HA -0.230 3.881 4.120 -0.014 0.000 0.247 106 V C 2.148 178.207 176.094 -0.059 0.000 1.051 106 V CA 1.923 64.193 62.300 -0.050 0.000 1.036 106 V CB -0.917 30.846 31.823 -0.099 0.000 0.654 106 V HN 0.440 nan 8.190 nan 0.000 0.451 107 F N 0.607 120.396 119.950 -0.268 0.000 2.095 107 F HA -0.206 4.312 4.527 -0.015 0.000 0.298 107 F C 2.041 177.780 175.800 -0.101 0.000 1.104 107 F CA 1.798 59.645 58.000 -0.256 0.000 1.232 107 F CB -0.295 38.482 39.000 -0.372 0.000 0.987 107 F HN 0.026 nan 8.300 nan 0.000 0.475 108 L N -0.329 120.866 121.223 -0.048 0.000 2.093 108 L HA -0.179 4.152 4.340 -0.014 0.000 0.208 108 L C 2.478 179.288 176.870 -0.100 0.000 1.085 108 L CA 1.355 56.139 54.840 -0.092 0.000 0.755 108 L CB -0.736 41.396 42.059 0.123 0.000 0.904 108 L HN 0.233 nan 8.230 nan 0.000 0.435 109 Q N -0.201 119.568 119.800 -0.052 0.000 2.046 109 Q HA -0.180 4.152 4.340 -0.014 0.000 0.200 109 Q C 2.417 178.361 176.000 -0.092 0.000 0.975 109 Q CA 2.049 57.822 55.803 -0.049 0.000 0.836 109 Q CB -0.312 28.409 28.738 -0.028 0.000 0.896 109 Q HN 0.287 nan 8.270 nan 0.000 0.428 110 S N -0.460 115.164 115.700 -0.126 0.000 2.368 110 S HA -0.183 4.278 4.470 -0.014 0.000 0.226 110 S C 1.829 176.328 174.600 -0.169 0.000 1.044 110 S CA 1.606 59.723 58.200 -0.139 0.000 1.062 110 S CB -0.474 62.636 63.200 -0.151 0.000 0.931 110 S HN 0.474 nan 8.310 nan 0.000 0.440 111 I N 1.360 121.763 120.570 -0.277 0.000 2.099 111 I HA -0.219 3.943 4.170 -0.014 0.000 0.239 111 I C 2.682 178.724 176.117 -0.125 0.000 1.066 111 I CA 1.299 62.452 61.300 -0.245 0.000 1.324 111 I CB -1.892 35.902 38.000 -0.344 0.000 1.037 111 I HN 0.437 nan 8.210 nan 0.000 0.401 112 C N 0.989 120.228 119.300 -0.102 0.000 2.411 112 C HA -0.176 4.275 4.460 -0.014 0.000 0.279 112 C C 2.088 177.051 174.990 -0.046 0.000 1.288 112 C CA 0.735 59.720 59.018 -0.055 0.000 1.764 112 C CB -1.189 26.530 27.740 -0.035 0.000 1.974 112 C HN 0.493 nan 8.230 nan 0.000 0.498 113 D N -0.263 120.104 120.400 -0.054 0.000 2.349 113 D HA 0.166 4.797 4.640 -0.014 0.000 0.224 113 D C 1.686 177.964 176.300 -0.037 0.000 1.029 113 D CA 1.090 55.065 54.000 -0.041 0.000 0.879 113 D CB -0.432 40.342 40.800 -0.043 0.000 0.906 113 D HN 0.551 nan 8.370 nan 0.000 0.528 114 G N 1.449 110.224 108.800 -0.041 0.000 2.221 114 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.265 114 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.265 114 G C -0.098 174.786 174.900 -0.027 0.000 1.041 114 G CA -0.092 44.990 45.100 -0.030 0.000 0.807 114 G HN 0.352 nan 8.290 nan 0.000 0.502 115 E N -0.007 120.170 120.200 -0.039 0.000 2.316 115 E HA 0.547 4.888 4.350 -0.014 0.000 0.275 115 E C 0.807 177.394 176.600 -0.022 0.000 1.029 115 E CA -0.120 56.262 56.400 -0.029 0.000 0.871 115 E CB 0.552 30.229 29.700 -0.037 0.000 1.022 115 E HN 0.759 nan 8.360 nan 0.000 0.418 116 R N 0.952 121.451 120.500 -0.000 0.000 2.692 116 R HA 0.333 4.664 4.340 -0.014 0.000 0.269 116 R C -1.499 174.823 176.300 0.037 0.000 1.030 116 R CA -1.036 55.075 56.100 0.018 0.000 0.882 116 R CB 0.792 31.104 30.300 0.022 0.000 1.250 116 R HN 0.252 nan 8.270 nan 0.000 0.465 117 D N 1.253 121.690 120.400 0.062 0.000 2.339 117 D HA 0.068 4.699 4.640 -0.014 0.000 0.241 117 D C 0.577 176.924 176.300 0.078 0.000 1.183 117 D CA -0.178 53.875 54.000 0.087 0.000 0.859 117 D CB 1.157 42.041 40.800 0.139 0.000 1.067 117 D HN 0.497 nan 8.370 nan 0.000 0.484 118 E N 3.210 123.439 120.200 0.049 0.000 2.130 118 E HA -0.199 4.142 4.350 -0.014 0.000 0.196 118 E C 1.194 177.795 176.600 0.002 0.000 0.998 118 E CA 0.935 57.349 56.400 0.024 0.000 0.806 118 E CB 0.066 29.773 29.700 0.013 0.000 0.738 118 E HN 0.589 nan 8.360 nan 0.000 0.459 119 N N 0.679 119.377 118.700 -0.004 0.000 2.106 119 N HA -0.099 4.632 4.740 -0.014 0.000 0.188 119 N C 0.537 175.859 175.510 -0.313 0.000 1.029 119 N CA 0.996 53.963 53.050 -0.139 0.000 0.848 119 N CB -0.159 38.266 38.487 -0.104 0.000 1.007 119 N HN 0.402 nan 8.380 nan 0.000 0.423 120 H N 0.045 119.146 119.070 0.053 0.000 2.645 120 H HA 0.217 4.765 4.556 -0.015 0.000 0.257 120 H C -1.712 173.659 175.328 0.073 0.000 1.269 120 H CA -1.379 54.712 56.048 0.072 0.000 1.409 120 H CB 1.873 31.685 29.762 0.082 0.000 1.434 120 H HN 0.181 nan 8.280 nan 0.000 0.505 121 P HA -0.049 nan 4.420 nan 0.000 0.235 121 P C 0.981 178.347 177.300 0.111 0.000 1.177 121 P CA 0.601 63.759 63.100 0.098 0.000 0.785 121 P CB 0.626 32.358 31.700 0.053 0.000 0.885 122 N N -0.407 118.387 118.700 0.157 0.000 2.276 122 N HA 0.150 4.881 4.740 -0.014 0.000 0.212 122 N C 0.081 175.778 175.510 0.311 0.000 1.127 122 N CA -0.053 53.113 53.050 0.193 0.000 0.834 122 N CB -0.426 38.137 38.487 0.126 0.000 1.014 122 N HN 0.084 nan 8.380 nan 0.000 0.491 123 L N 0.430 121.785 121.223 0.220 0.000 2.358 123 L HA 0.455 4.786 4.340 -0.014 0.000 0.268 123 L C 1.237 178.154 176.870 0.079 0.000 1.032 123 L CA -0.745 54.178 54.840 0.138 0.000 0.805 123 L CB 1.624 43.732 42.059 0.080 0.000 1.253 123 L HN 0.057 nan 8.230 nan 0.000 0.452 124 I N -2.821 117.774 120.570 0.041 0.000 3.936 124 I HA 0.195 4.357 4.170 -0.014 0.000 0.330 124 I C 1.586 177.753 176.117 0.084 0.000 1.509 124 I CA -0.362 60.971 61.300 0.054 0.000 1.126 124 I CB 0.082 38.126 38.000 0.073 0.000 1.115 124 I HN 0.598 nan 8.210 nan 0.000 0.424 125 R N 1.229 121.736 120.500 0.013 0.000 2.083 125 R HA -0.091 4.240 4.340 -0.014 0.000 0.237 125 R C 2.258 178.591 176.300 0.055 0.000 1.137 125 R CA 1.430 57.514 56.100 -0.025 0.000 0.951 125 R CB -0.660 29.569 30.300 -0.120 0.000 0.851 125 R HN 0.414 nan 8.270 nan 0.000 0.434 126 V N 2.531 122.477 119.914 0.053 0.000 2.515 126 V HA -0.181 3.931 4.120 -0.014 0.000 0.250 126 V C 1.667 177.808 176.094 0.078 0.000 1.058 126 V CA 1.599 63.938 62.300 0.065 0.000 1.064 126 V CB -0.343 31.509 31.823 0.048 0.000 0.675 126 V HN 0.345 nan 8.190 nan 0.000 0.461 127 N N 0.773 119.518 118.700 0.076 0.000 2.207 127 N HA -0.045 4.686 4.740 -0.014 0.000 0.182 127 N C 1.931 177.591 175.510 0.250 0.000 1.020 127 N CA 1.458 54.541 53.050 0.054 0.000 0.858 127 N CB -0.363 38.028 38.487 -0.160 0.000 0.991 127 N HN 0.521 nan 8.380 nan 0.000 0.427 128 A N 1.112 124.182 122.820 0.416 0.000 1.902 128 A HA -0.106 4.206 4.320 -0.014 0.000 0.217 128 A C 2.422 180.274 177.584 0.448 0.000 1.181 128 A CA 1.808 54.104 52.037 0.431 0.000 0.623 128 A CB -1.021 18.185 19.000 0.343 0.000 0.818 128 A HN 0.246 nan 8.150 nan 0.000 0.443 129 T N -0.408 114.366 114.554 0.367 0.000 2.674 129 T HA -0.142 4.200 4.350 -0.014 0.000 0.265 129 T C 2.013 176.854 174.700 0.234 0.000 1.039 129 T CA 1.601 63.918 62.100 0.361 0.000 1.150 129 T CB -0.200 68.820 68.868 0.254 0.000 0.864 129 T HN 0.577 nan 8.240 nan 0.000 0.427 130 K N 1.035 121.517 120.400 0.138 0.000 2.044 130 K HA -0.144 4.167 4.320 -0.014 0.000 0.210 130 K C 2.505 179.115 176.600 0.018 0.000 1.049 130 K CA 1.504 57.827 56.287 0.060 0.000 0.927 130 K CB -0.393 32.120 32.500 0.021 0.000 0.713 130 K HN 0.280 nan 8.250 nan 0.000 0.443 131 A N 0.400 123.198 122.820 -0.037 0.000 1.908 131 A HA -0.221 4.091 4.320 -0.014 0.000 0.218 131 A C 2.091 179.667 177.584 -0.015 0.000 1.181 131 A CA 1.641 53.536 52.037 -0.237 0.000 0.627 131 A CB -0.962 17.576 19.000 -0.770 0.000 0.818 131 A HN 0.608 nan 8.150 nan 0.000 0.445 132 Y N 0.791 121.142 120.300 0.084 0.000 2.145 132 Y HA -0.189 4.352 4.550 -0.015 0.000 0.286 132 Y C 2.245 178.118 175.900 -0.044 0.000 1.145 132 Y CA 2.201 60.354 58.100 0.088 0.000 1.148 132 Y CB -0.372 37.792 38.460 -0.493 0.000 0.981 132 Y HN 0.490 nan 8.280 nan 0.000 0.507 133 E N -0.721 119.445 120.200 -0.058 0.000 2.110 133 E HA -0.212 4.129 4.350 -0.014 0.000 0.193 133 E C 2.103 178.610 176.600 -0.154 0.000 0.988 133 E CA 1.511 57.827 56.400 -0.142 0.000 0.804 133 E CB -0.130 29.557 29.700 -0.022 0.000 0.745 133 E HN 0.528 nan 8.360 nan 0.000 0.458 134 M N -0.556 118.991 119.600 -0.089 0.000 2.287 134 M HA 0.049 4.521 4.480 -0.014 0.000 0.266 134 M C 2.251 178.518 176.300 -0.055 0.000 1.079 134 M CA 0.868 56.120 55.300 -0.080 0.000 1.146 134 M CB 0.004 32.562 32.600 -0.070 0.000 1.374 134 M HN 0.105 nan 8.290 nan 0.000 0.435 135 A N -0.378 122.438 122.820 -0.007 0.000 1.963 135 A HA 0.239 4.550 4.320 -0.014 0.000 0.207 135 A C 1.904 179.533 177.584 0.075 0.000 1.243 135 A CA 0.474 52.567 52.037 0.093 0.000 0.728 135 A CB 0.082 19.215 19.000 0.221 0.000 0.895 135 A HN 0.404 nan 8.150 nan 0.000 0.467 136 L N -1.870 119.278 121.223 -0.124 0.000 2.730 136 L HA 0.203 4.535 4.340 -0.014 0.000 0.236 136 L C 2.178 178.606 176.870 -0.735 0.000 1.061 136 L CA 0.367 55.023 54.840 -0.307 0.000 0.898 136 L CB -0.049 41.868 42.059 -0.237 0.000 1.270 136 L HN 0.265 nan 8.230 nan 0.000 0.500 137 K N 1.946 121.754 120.400 -0.986 0.000 2.074 137 K HA -0.226 4.085 4.320 -0.014 0.000 0.209 137 K C 1.879 178.168 176.600 -0.519 0.000 1.048 137 K CA 1.979 57.721 56.287 -0.908 0.000 0.926 137 K CB 0.081 32.130 32.500 -0.751 0.000 0.713 137 K HN 0.295 nan 8.250 nan 0.000 0.444 138 K N -0.995 119.040 120.400 -0.609 0.000 2.504 138 K HA -0.126 4.185 4.320 -0.014 0.000 0.195 138 K C 0.455 176.631 176.600 -0.707 0.000 1.036 138 K CA 1.132 57.036 56.287 -0.638 0.000 0.984 138 K CB -0.007 32.079 32.500 -0.690 0.000 0.788 138 K HN 0.200 nan 8.250 nan 0.000 0.488 139 Y N 0.416 120.559 120.300 -0.262 0.000 2.531 139 Y HA 0.285 4.825 4.550 -0.016 0.000 0.249 139 Y C -0.252 175.698 175.900 0.083 0.000 1.168 139 Y CA -0.718 57.282 58.100 -0.166 0.000 1.226 139 Y CB 0.101 38.371 38.460 -0.318 0.000 1.177 139 Y HN 0.077 nan 8.280 nan 0.000 0.527 140 H N -0.438 118.695 119.070 0.105 0.000 2.466 140 H HA 0.498 5.046 4.556 -0.013 0.000 0.338 140 H C 0.696 176.081 175.328 0.096 0.000 1.091 140 H CA -0.954 55.167 56.048 0.123 0.000 1.207 140 H CB 1.493 31.350 29.762 0.158 0.000 1.466 140 H HN 0.329 nan 8.280 nan 0.000 0.493 141 G N 1.826 110.749 108.800 0.206 0.000 2.716 141 G HA2 -0.149 3.802 3.960 -0.014 0.000 0.251 141 G HA3 -0.149 3.802 3.960 -0.014 0.000 0.251 141 G C 1.020 176.001 174.900 0.134 0.000 1.224 141 G CA -0.511 44.675 45.100 0.143 0.000 0.891 141 G HN 0.968 nan 8.290 nan 0.000 0.561 142 W N 0.193 121.551 121.300 0.096 0.000 2.374 142 W HA -0.079 4.572 4.660 -0.015 0.000 0.288 142 W C 1.614 178.185 176.519 0.087 0.000 1.218 142 W CA 0.684 58.086 57.345 0.094 0.000 1.245 142 W CB -0.711 28.790 29.460 0.069 0.000 1.126 142 W HN 0.368 nan 8.180 nan 0.000 0.545 143 I N 1.335 121.366 120.570 -0.900 0.000 2.179 143 I HA -0.296 3.865 4.170 -0.014 0.000 0.242 143 I C 2.622 178.562 176.117 -0.296 0.000 1.088 143 I CA 1.696 62.515 61.300 -0.803 0.000 1.357 143 I CB -0.936 36.526 38.000 -0.898 0.000 1.051 143 I HN -0.231 nan 8.210 nan 0.000 0.409 144 V N 0.427 120.216 119.914 -0.208 0.000 2.515 144 V HA -0.267 3.845 4.120 -0.014 0.000 0.250 144 V C 2.416 178.527 176.094 0.027 0.000 1.058 144 V CA 1.651 63.860 62.300 -0.151 0.000 1.064 144 V CB -0.768 30.877 31.823 -0.297 0.000 0.675 144 V HN 0.475 nan 8.190 nan 0.000 0.461 145 Q N -0.369 119.535 119.800 0.173 0.000 2.050 145 Q HA -0.201 4.131 4.340 -0.014 0.000 0.202 145 Q C 2.442 178.589 176.000 0.245 0.000 0.980 145 Q CA 1.197 57.204 55.803 0.340 0.000 0.840 145 Q CB -0.243 28.723 28.738 0.380 0.000 0.898 145 Q HN 0.440 nan 8.270 nan 0.000 0.424 146 K N 0.765 121.273 120.400 0.179 0.000 2.147 146 K HA -0.106 4.206 4.320 -0.014 0.000 0.205 146 K C 1.977 178.611 176.600 0.056 0.000 1.049 146 K CA 0.900 57.274 56.287 0.145 0.000 0.936 146 K CB -0.151 32.453 32.500 0.174 0.000 0.722 146 K HN 0.254 nan 8.250 nan 0.000 0.446 147 I N -0.019 120.554 120.570 0.005 0.000 2.202 147 I HA -0.277 3.885 4.170 -0.014 0.000 0.242 147 I C 2.264 178.343 176.117 -0.064 0.000 1.091 147 I CA 0.960 62.230 61.300 -0.050 0.000 1.368 147 I CB -0.362 37.582 38.000 -0.093 0.000 1.058 147 I HN 0.012 nan 8.210 nan 0.000 0.410 148 F N 1.833 121.680 119.950 -0.172 0.000 2.120 148 F HA -0.316 4.203 4.527 -0.014 0.000 0.300 148 F C 2.596 178.266 175.800 -0.216 0.000 1.095 148 F CA 1.852 59.678 58.000 -0.290 0.000 1.249 148 F CB -0.461 38.134 39.000 -0.675 0.000 0.995 148 F HN 0.054 nan 8.300 nan 0.000 0.480 149 Q N 0.121 119.817 119.800 -0.174 0.000 2.077 149 Q HA -0.268 4.064 4.340 -0.014 0.000 0.206 149 Q C 2.473 178.395 176.000 -0.131 0.000 0.989 149 Q CA 1.956 57.666 55.803 -0.154 0.000 0.853 149 Q CB -0.571 28.218 28.738 0.085 0.000 0.907 149 Q HN 0.603 nan 8.270 nan 0.000 0.418 150 A N 0.669 123.447 122.820 -0.071 0.000 1.872 150 A HA -0.049 4.262 4.320 -0.014 0.000 0.214 150 A C 2.268 179.802 177.584 -0.082 0.000 1.187 150 A CA 1.399 53.435 52.037 -0.002 0.000 0.614 150 A CB -0.792 18.179 19.000 -0.047 0.000 0.826 150 A HN 0.417 nan 8.150 nan 0.000 0.442 151 A N -0.555 122.116 122.820 -0.250 0.000 2.024 151 A HA -0.067 4.244 4.320 -0.014 0.000 0.220 151 A C 2.037 179.396 177.584 -0.375 0.000 1.164 151 A CA 1.679 53.515 52.037 -0.335 0.000 0.643 151 A CB -0.553 18.241 19.000 -0.343 0.000 0.806 151 A HN 0.680 nan 8.150 nan 0.000 0.451 152 L N -1.588 119.317 121.223 -0.531 0.000 2.191 152 L HA -0.080 4.251 4.340 -0.014 0.000 0.212 152 L C 1.845 178.445 176.870 -0.449 0.000 1.103 152 L CA 1.670 56.151 54.840 -0.600 0.000 0.769 152 L CB -0.762 40.761 42.059 -0.894 0.000 0.908 152 L HN 0.483 nan 8.230 nan 0.000 0.438 153 Y N -1.018 119.156 120.300 -0.210 0.000 2.583 153 Y HA 0.164 4.707 4.550 -0.013 0.000 0.293 153 Y C 2.256 178.081 175.900 -0.125 0.000 1.157 153 Y CA 0.539 58.548 58.100 -0.152 0.000 1.315 153 Y CB -0.561 37.814 38.460 -0.142 0.000 1.021 153 Y HN 0.268 nan 8.280 nan 0.000 0.536 154 A N 0.181 122.980 122.820 -0.036 0.000 2.218 154 A HA 0.416 4.727 4.320 -0.014 0.000 0.209 154 A C 1.439 179.118 177.584 0.159 0.000 1.168 154 A CA 0.308 52.326 52.037 -0.032 0.000 0.804 154 A CB -0.668 18.169 19.000 -0.272 0.000 0.834 154 A HN 0.204 nan 8.150 nan 0.000 0.482 155 A N 1.815 124.726 122.820 0.153 0.000 2.511 155 A HA 0.486 4.797 4.320 -0.014 0.000 0.242 155 A C -1.633 175.971 177.584 0.032 0.000 1.069 155 A CA -0.869 51.254 52.037 0.143 0.000 0.763 155 A CB -0.236 18.769 19.000 0.008 0.000 1.001 155 A HN 0.366 nan 8.150 nan 0.000 0.498 156 P HA 0.154 nan 4.420 nan 0.000 0.275 156 P C -0.593 176.717 177.300 0.016 0.000 1.270 156 P CA -0.135 63.006 63.100 0.068 0.000 0.791 156 P CB 0.245 32.066 31.700 0.201 0.000 1.089 157 Y N -0.437 119.936 120.300 0.121 0.000 2.426 157 Y HA 0.036 4.577 4.550 -0.015 0.000 0.344 157 Y C 2.325 178.311 175.900 0.143 0.000 1.256 157 Y CA 0.389 58.554 58.100 0.108 0.000 1.451 157 Y CB 0.206 38.723 38.460 0.094 0.000 1.342 157 Y HN 0.413 nan 8.280 nan 0.000 0.600 158 K N 0.518 121.098 120.400 0.301 0.000 2.044 158 K HA -0.250 4.061 4.320 -0.014 0.000 0.210 158 K C 2.170 178.924 176.600 0.257 0.000 1.049 158 K CA 2.096 58.528 56.287 0.242 0.000 0.927 158 K CB -0.265 32.326 32.500 0.151 0.000 0.713 158 K HN 0.839 nan 8.250 nan 0.000 0.443 159 S N 0.891 116.712 115.700 0.201 0.000 2.370 159 S HA -0.194 4.267 4.470 -0.014 0.000 0.226 159 S C 1.500 176.183 174.600 0.139 0.000 1.033 159 S CA 1.713 59.988 58.200 0.126 0.000 1.011 159 S CB -0.454 62.776 63.200 0.050 0.000 0.852 159 S HN 0.350 nan 8.310 nan 0.000 0.457 160 D N 0.498 121.022 120.400 0.207 0.000 2.162 160 D HA 0.022 4.653 4.640 -0.014 0.000 0.203 160 D C 1.618 178.026 176.300 0.180 0.000 0.967 160 D CA 0.819 54.928 54.000 0.181 0.000 0.840 160 D CB -0.483 40.454 40.800 0.229 0.000 0.972 160 D HN 0.522 nan 8.370 nan 0.000 0.482 161 F N 1.845 121.853 119.950 0.096 0.000 2.134 161 F HA -0.116 4.401 4.527 -0.017 0.000 0.299 161 F C 2.065 177.893 175.800 0.047 0.000 1.097 161 F CA 1.118 59.163 58.000 0.074 0.000 1.264 161 F CB -0.307 38.755 39.000 0.103 0.000 1.001 161 F HN -0.167 nan 8.300 nan 0.000 0.479 162 L N 0.210 121.401 121.223 -0.054 0.000 2.109 162 L HA -0.155 4.176 4.340 -0.014 0.000 0.207 162 L C 2.621 179.406 176.870 -0.141 0.000 1.086 162 L CA 1.163 55.902 54.840 -0.169 0.000 0.760 162 L CB -0.779 41.275 42.059 -0.008 0.000 0.910 162 L HN 0.046 nan 8.230 nan 0.000 0.437 163 K N 0.867 121.233 120.400 -0.056 0.000 2.147 163 K HA -0.134 4.177 4.320 -0.014 0.000 0.205 163 K C 1.961 178.525 176.600 -0.061 0.000 1.049 163 K CA 1.409 57.672 56.287 -0.040 0.000 0.936 163 K CB 0.029 32.529 32.500 0.002 0.000 0.722 163 K HN 0.281 nan 8.250 nan 0.000 0.446 164 A N 0.776 123.546 122.820 -0.084 0.000 2.066 164 A HA -0.017 4.294 4.320 -0.014 0.000 0.218 164 A C 2.097 179.611 177.584 -0.117 0.000 1.157 164 A CA 0.701 52.689 52.037 -0.082 0.000 0.670 164 A CB -0.204 18.767 19.000 -0.049 0.000 0.804 164 A HN 0.272 nan 8.150 nan 0.000 0.453 165 L N -0.655 120.443 121.223 -0.209 0.000 2.270 165 L HA 0.041 4.372 4.340 -0.014 0.000 0.210 165 L C 0.812 177.636 176.870 -0.077 0.000 1.104 165 L CA 0.361 55.109 54.840 -0.153 0.000 0.804 165 L CB 0.036 41.884 42.059 -0.352 0.000 0.937 165 L HN 0.124 nan 8.230 nan 0.000 0.450 166 S N 1.183 116.827 115.700 -0.092 0.000 4.120 166 S HA 0.337 4.799 4.470 -0.014 0.000 0.196 166 S C 0.350 174.921 174.600 -0.048 0.000 1.447 166 S CA -0.168 57.994 58.200 -0.063 0.000 0.939 166 S CB -0.227 62.937 63.200 -0.061 0.000 1.496 166 S HN 0.339 nan 8.310 nan 0.000 0.460 170 N N 0.252 118.937 118.700 -0.026 0.000 3.170 170 N HA 0.599 5.330 4.740 -0.014 0.000 0.305 170 N C -0.595 174.902 175.510 -0.022 0.000 1.499 170 N CA 0.338 53.375 53.050 -0.021 0.000 1.110 170 N CB 1.108 39.584 38.487 -0.018 0.000 1.390 170 N HN 0.549 nan 8.380 nan 0.000 0.508 171 V N 0.831 120.731 119.914 -0.024 0.000 2.888 171 V HA 0.568 4.679 4.120 -0.014 0.000 0.309 171 V C 0.634 176.713 176.094 -0.024 0.000 1.114 171 V CA -0.574 61.711 62.300 -0.025 0.000 0.940 171 V CB 2.083 33.887 31.823 -0.032 0.000 1.021 171 V HN 0.742 nan 8.190 nan 0.000 0.426 172 T N 0.366 114.908 114.554 -0.021 0.000 2.813 172 T HA 0.185 4.526 4.350 -0.014 0.000 0.297 172 T C 1.080 175.768 174.700 -0.020 0.000 1.036 172 T CA 0.385 62.475 62.100 -0.018 0.000 1.044 172 T CB 0.985 69.844 68.868 -0.014 0.000 0.993 172 T HN 0.826 nan 8.240 nan 0.000 0.535 173 E N 0.398 120.588 120.200 -0.015 0.000 2.085 173 E HA -0.223 4.119 4.350 -0.014 0.000 0.194 173 E C 1.829 178.419 176.600 -0.016 0.000 0.994 173 E CA 1.538 57.930 56.400 -0.014 0.000 0.801 173 E CB -0.097 29.600 29.700 -0.004 0.000 0.743 173 E HN 0.805 nan 8.360 nan 0.000 0.453 174 E N 0.354 120.545 120.200 -0.014 0.000 2.110 174 E HA -0.208 4.133 4.350 -0.014 0.000 0.193 174 E C 1.828 178.418 176.600 -0.017 0.000 0.988 174 E CA 1.335 57.727 56.400 -0.014 0.000 0.804 174 E CB -0.085 29.608 29.700 -0.011 0.000 0.745 174 E HN 0.217 nan 8.360 nan 0.000 0.458 175 E N 0.242 120.431 120.200 -0.019 0.000 2.047 175 E HA -0.172 4.169 4.350 -0.014 0.000 0.191 175 E C 2.005 178.587 176.600 -0.029 0.000 0.987 175 E CA 1.213 57.600 56.400 -0.022 0.000 0.799 175 E CB -0.781 28.905 29.700 -0.023 0.000 0.752 175 E HN 0.319 nan 8.360 nan 0.000 0.449 176 C N 0.044 119.323 119.300 -0.036 0.000 2.401 176 C HA -0.106 4.346 4.460 -0.014 0.000 0.276 176 C C 2.626 177.587 174.990 -0.050 0.000 1.233 176 C CA 1.104 60.090 59.018 -0.052 0.000 1.753 176 C CB -1.283 26.419 27.740 -0.062 0.000 2.029 176 C HN 0.541 nan 8.230 nan 0.000 0.478 177 L N 0.314 121.517 121.223 -0.034 0.000 2.093 177 L HA -0.069 4.262 4.340 -0.014 0.000 0.208 177 L C 2.664 179.524 176.870 -0.016 0.000 1.085 177 L CA 1.648 56.473 54.840 -0.025 0.000 0.755 177 L CB -0.725 41.323 42.059 -0.019 0.000 0.904 177 L HN 0.307 nan 8.230 nan 0.000 0.435 178 E N 0.344 120.535 120.200 -0.015 0.000 2.110 178 E HA -0.193 4.148 4.350 -0.014 0.000 0.193 178 E C 2.102 178.701 176.600 -0.002 0.000 0.988 178 E CA 1.148 57.543 56.400 -0.007 0.000 0.804 178 E CB 0.137 29.831 29.700 -0.009 0.000 0.745 178 E HN 0.114 nan 8.360 nan 0.000 0.458 179 K N 0.174 120.565 120.400 -0.013 0.000 2.025 179 K HA -0.061 4.251 4.320 -0.014 0.000 0.207 179 K C 2.260 178.867 176.600 0.012 0.000 1.049 179 K CA 1.173 57.453 56.287 -0.013 0.000 0.933 179 K CB -0.706 31.767 32.500 -0.045 0.000 0.714 179 K HN 0.282 nan 8.250 nan 0.000 0.438 180 I N 0.902 121.467 120.570 -0.009 0.000 2.208 180 I HA -0.302 3.860 4.170 -0.014 0.000 0.245 180 I C 2.421 178.605 176.117 0.111 0.000 1.097 180 I CA 1.338 62.659 61.300 0.036 0.000 1.363 180 I CB -0.308 37.685 38.000 -0.011 0.000 1.051 180 I HN 0.145 nan 8.210 nan 0.000 0.413 181 R N 0.286 120.819 120.500 0.054 0.000 2.105 181 R HA -0.191 4.141 4.340 -0.014 0.000 0.239 181 R C 2.306 178.637 176.300 0.052 0.000 1.135 181 R CA 1.315 57.442 56.100 0.044 0.000 0.967 181 R CB -0.513 29.797 30.300 0.017 0.000 0.861 181 R HN 0.282 nan 8.270 nan 0.000 0.442 182 L N 0.326 121.586 121.223 0.061 0.000 2.056 182 L HA -0.115 4.216 4.340 -0.014 0.000 0.207 182 L C 1.989 178.915 176.870 0.094 0.000 1.078 182 L CA 1.539 56.415 54.840 0.060 0.000 0.749 182 L CB -0.622 41.467 42.059 0.050 0.000 0.901 182 L HN 0.049 nan 8.230 nan 0.000 0.433 183 F N 0.002 119.937 119.950 -0.025 0.000 2.134 183 F HA -0.184 4.348 4.527 0.008 0.000 0.299 183 F C 1.943 177.764 175.800 0.034 0.000 1.097 183 F CA 1.707 59.690 58.000 -0.029 0.000 1.264 183 F CB -0.393 38.543 39.000 -0.107 0.000 1.001 183 F HN 0.069 nan 8.300 nan 0.000 0.479 184 L N -0.541 120.618 121.223 -0.107 0.000 2.456 184 L HA -0.158 4.173 4.340 -0.014 0.000 0.224 184 L C 2.148 178.972 176.870 -0.076 0.000 1.148 184 L CA 0.193 54.970 54.840 -0.106 0.000 0.825 184 L CB -0.588 41.496 42.059 0.042 0.000 0.937 184 L HN 0.086 nan 8.230 nan 0.000 0.450 185 V N 0.162 120.039 119.914 -0.062 0.000 2.216 185 V HA -0.277 3.835 4.120 -0.014 0.000 0.243 185 V C 2.059 178.127 176.094 -0.043 0.000 1.044 185 V CA 2.096 64.374 62.300 -0.037 0.000 0.995 185 V CB -0.523 31.292 31.823 -0.014 0.000 0.633 185 V HN 0.516 nan 8.190 nan 0.000 0.446 186 N N -1.076 117.598 118.700 -0.043 0.000 2.331 186 N HA -0.126 4.606 4.740 -0.014 0.000 0.180 186 N C 1.663 177.164 175.510 -0.015 0.000 1.019 186 N CA 1.094 54.135 53.050 -0.015 0.000 0.881 186 N CB -0.505 37.993 38.487 0.018 0.000 0.972 186 N HN 0.587 nan 8.380 nan 0.000 0.435 187 Y N 2.408 122.539 120.300 -0.282 0.000 2.070 187 Y HA -0.242 4.297 4.550 -0.019 0.000 0.280 187 Y C 2.309 178.124 175.900 -0.142 0.000 1.148 187 Y CA 1.802 59.712 58.100 -0.316 0.000 1.125 187 Y CB -0.857 37.142 38.460 -0.768 0.000 0.975 187 Y HN 0.000 nan 8.280 nan 0.000 0.492 188 T N 0.829 115.284 114.554 -0.165 0.000 2.684 188 T HA -0.248 4.093 4.350 -0.014 0.000 0.267 188 T C 2.115 176.728 174.700 -0.144 0.000 1.036 188 T CA 1.736 63.723 62.100 -0.188 0.000 1.148 188 T CB -0.963 67.848 68.868 -0.096 0.000 0.863 188 T HN 0.495 nan 8.240 nan 0.000 0.436 189 A N 1.348 124.117 122.820 -0.085 0.000 1.883 189 A HA -0.163 4.149 4.320 -0.014 0.000 0.217 189 A C 2.591 180.151 177.584 -0.040 0.000 1.186 189 A CA 2.268 54.275 52.037 -0.050 0.000 0.624 189 A CB -1.375 17.610 19.000 -0.025 0.000 0.822 189 A HN 0.483 nan 8.150 nan 0.000 0.444 190 T N 0.440 114.976 114.554 -0.030 0.000 2.674 190 T HA -0.129 4.212 4.350 -0.014 0.000 0.265 190 T C 1.803 176.498 174.700 -0.009 0.000 1.039 190 T CA 1.695 63.801 62.100 0.011 0.000 1.150 190 T CB -0.483 68.448 68.868 0.105 0.000 0.864 190 T HN 0.437 nan 8.240 nan 0.000 0.427 191 I N 1.288 121.809 120.570 -0.081 0.000 2.286 191 I HA -0.177 3.985 4.170 -0.014 0.000 0.248 191 I C 2.273 178.409 176.117 0.031 0.000 1.115 191 I CA 1.141 62.419 61.300 -0.036 0.000 1.392 191 I CB -0.433 37.453 38.000 -0.189 0.000 1.065 191 I HN 0.113 nan 8.210 nan 0.000 0.418 192 D N 0.539 120.906 120.400 -0.054 0.000 2.144 192 D HA -0.129 4.503 4.640 -0.014 0.000 0.199 192 D C 2.371 178.695 176.300 0.039 0.000 0.984 192 D CA 1.105 55.081 54.000 -0.040 0.000 0.834 192 D CB -0.230 40.528 40.800 -0.070 0.000 0.955 192 D HN 0.141 nan 8.370 nan 0.000 0.465 193 V N 0.906 120.835 119.914 0.025 0.000 2.427 193 V HA -0.182 3.930 4.120 -0.014 0.000 0.248 193 V C 2.442 178.571 176.094 0.057 0.000 1.051 193 V CA 0.968 63.286 62.300 0.030 0.000 1.048 193 V CB -0.288 31.538 31.823 0.005 0.000 0.666 193 V HN 0.191 nan 8.190 nan 0.000 0.456 194 I N -1.344 119.263 120.570 0.061 0.000 2.226 194 I HA -0.265 3.896 4.170 -0.014 0.000 0.245 194 I C 2.395 178.610 176.117 0.163 0.000 1.100 194 I CA 1.846 63.193 61.300 0.077 0.000 1.374 194 I CB -0.433 37.570 38.000 0.005 0.000 1.057 194 I HN 0.247 nan 8.210 nan 0.000 0.413 195 Y N 0.979 121.279 120.300 -0.000 0.000 2.200 195 Y HA -0.274 4.270 4.550 -0.010 0.000 0.290 195 Y C 2.673 178.600 175.900 0.046 0.000 1.137 195 Y CA 1.928 60.022 58.100 -0.009 0.000 1.163 195 Y CB -0.338 38.084 38.460 -0.062 0.000 0.988 195 Y HN 0.244 nan 8.280 nan 0.000 0.518 196 E N 0.080 120.392 120.200 0.188 0.000 2.110 196 E HA -0.282 4.059 4.350 -0.014 0.000 0.193 196 E C 2.282 178.937 176.600 0.091 0.000 0.988 196 E CA 1.518 57.985 56.400 0.111 0.000 0.804 196 E CB -0.305 29.436 29.700 0.067 0.000 0.745 196 E HN 0.500 nan 8.360 nan 0.000 0.458 197 M N -0.425 119.230 119.600 0.092 0.000 2.159 197 M HA -0.173 4.298 4.480 -0.014 0.000 0.263 197 M C 1.403 177.704 176.300 0.002 0.000 1.063 197 M CA 1.447 56.770 55.300 0.040 0.000 1.110 197 M CB -0.086 32.524 32.600 0.017 0.000 1.374 197 M HN 0.192 nan 8.290 nan 0.000 0.411 198 Y N 0.375 120.644 120.300 -0.053 0.000 2.293 198 Y HA -0.133 4.407 4.550 -0.017 0.000 0.291 198 Y C 2.493 178.364 175.900 -0.050 0.000 1.137 198 Y CA 1.952 59.999 58.100 -0.089 0.000 1.202 198 Y CB -0.731 37.599 38.460 -0.216 0.000 0.990 198 Y HN 0.299 nan 8.280 nan 0.000 0.537 199 T N -0.697 113.922 114.554 0.109 0.000 2.770 199 T HA -0.142 4.200 4.350 -0.014 0.000 0.263 199 T C 1.766 176.496 174.700 0.050 0.000 1.039 199 T CA 1.158 63.301 62.100 0.071 0.000 1.142 199 T CB -0.125 68.787 68.868 0.073 0.000 0.868 199 T HN 0.222 nan 8.240 nan 0.000 0.435 200 Q N 0.420 120.245 119.800 0.042 0.000 2.167 200 Q HA 0.150 4.482 4.340 -0.014 0.000 0.202 200 Q C 1.971 177.994 176.000 0.038 0.000 0.970 200 Q CA 0.835 56.657 55.803 0.033 0.000 0.855 200 Q CB -0.240 28.512 28.738 0.023 0.000 0.911 200 Q HN 0.422 nan 8.270 nan 0.000 0.438 201 M N 0.063 119.688 119.600 0.040 0.000 2.561 201 M HA 0.037 4.508 4.480 -0.014 0.000 0.238 201 M C 0.175 176.577 176.300 0.171 0.000 1.131 201 M CA 0.185 55.543 55.300 0.096 0.000 1.046 201 M CB -0.587 32.068 32.600 0.091 0.000 1.532 201 M HN 0.149 nan 8.290 nan 0.000 0.497 202 N N 0.627 119.381 118.700 0.091 0.000 2.725 202 N HA -0.178 4.554 4.740 -0.014 0.000 0.249 202 N C 0.336 175.852 175.510 0.011 0.000 1.103 202 N CA 0.842 53.937 53.050 0.074 0.000 0.707 202 N CB -0.878 37.670 38.487 0.102 0.000 1.043 202 N HN 0.454 nan 8.380 nan 0.000 0.553 203 A N -0.921 121.855 122.820 -0.073 0.000 2.308 203 A HA 0.205 4.516 4.320 -0.014 0.000 0.217 203 A C 0.701 178.216 177.584 -0.114 0.000 1.216 203 A CA 0.262 52.100 52.037 -0.331 0.000 0.864 203 A CB 0.155 18.813 19.000 -0.569 0.000 0.902 203 A HN 0.421 nan 8.150 nan 0.000 0.499 204 E N 0.337 120.536 120.200 -0.001 0.000 2.338 204 E HA 0.505 4.847 4.350 -0.014 0.000 0.272 204 E C -0.690 175.853 176.600 -0.096 0.000 1.029 204 E CA 0.184 56.554 56.400 -0.050 0.000 0.872 204 E CB 0.314 29.985 29.700 -0.049 0.000 1.015 204 E HN 0.381 nan 8.360 nan 0.000 0.417 205 L N 3.670 124.797 121.223 -0.159 0.000 2.301 205 L HA 0.493 4.824 4.340 -0.014 0.000 0.264 205 L C 0.309 177.130 176.870 -0.082 0.000 1.016 205 L CA -0.715 54.089 54.840 -0.060 0.000 0.821 205 L CB 1.851 43.945 42.059 0.058 0.000 1.346 205 L HN 0.605 nan 8.230 nan 0.000 0.429 206 N N -1.048 117.687 118.700 0.058 0.000 2.170 206 N HA 0.074 4.806 4.740 -0.014 0.000 0.222 206 N C -0.884 174.709 175.510 0.139 0.000 1.218 206 N CA -0.408 52.713 53.050 0.118 0.000 0.889 206 N CB 0.475 39.014 38.487 0.088 0.000 1.083 206 N HN 0.495 nan 8.380 nan 0.000 0.520 207 Y N 1.084 121.454 120.300 0.117 0.000 2.597 207 Y HA 0.221 4.763 4.550 -0.013 0.000 0.336 207 Y C 0.140 176.184 175.900 0.241 0.000 1.216 207 Y CA -0.798 57.389 58.100 0.145 0.000 1.463 207 Y CB 0.598 39.131 38.460 0.121 0.000 1.303 207 Y HN -0.228 nan 8.280 nan 0.000 0.576 208 K N 3.609 124.180 120.400 0.285 0.000 2.090 208 K HA 0.586 4.898 4.320 -0.014 0.000 0.249 208 K C -0.342 176.453 176.600 0.326 0.000 0.995 208 K CA -0.837 55.603 56.287 0.255 0.000 0.914 208 K CB 1.914 34.528 32.500 0.190 0.000 1.057 208 K HN 0.723 nan 8.250 nan 0.000 0.462 209 V N 0.000 120.090 119.914 0.293 0.000 2.409 209 V HA 0.000 4.111 4.120 -0.014 0.000 0.244 209 V CA 0.000 62.409 62.300 0.181 0.000 1.235 209 V CB 0.000 31.872 31.823 0.081 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556