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 1p7l_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 0.000 177.665 177.584 0.134 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 K N 2.231 122.700 120.400 0.115 0.000 2.118 2 K HA 0.711 5.030 4.320 -0.000 0.000 0.264 2 K C -0.184 176.539 176.600 0.204 0.000 1.000 2 K CA -0.347 56.013 56.287 0.121 0.000 0.929 2 K CB 0.605 33.142 32.500 0.062 0.000 1.021 2 K HN 0.996 nan 8.250 nan 0.000 0.463 3 H N 1.575 120.697 119.070 0.086 0.000 3.005 3 H HA 0.225 4.780 4.556 -0.000 0.000 0.311 3 H C -1.861 173.558 175.328 0.151 0.000 1.366 3 H CA -0.890 55.211 56.048 0.089 0.000 1.210 3 H CB 0.417 30.214 29.762 0.058 0.000 1.894 3 H HN 0.382 nan 8.280 nan 0.000 0.520 4 L N 2.446 123.762 121.223 0.156 0.000 2.322 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 4 L C -1.005 176.025 176.870 0.267 0.000 1.014 4 L CA -0.869 54.057 54.840 0.142 0.000 0.815 4 L CB 1.517 43.631 42.059 0.092 0.000 1.247 4 L HN 0.450 nan 8.230 nan 0.000 0.421 5 F N 1.825 121.867 119.950 0.154 0.000 2.493 5 F HA 0.531 5.057 4.527 -0.000 0.000 0.329 5 F C -0.304 175.599 175.800 0.172 0.000 1.126 5 F CA -0.196 57.888 58.000 0.140 0.000 0.937 5 F CB 1.896 40.934 39.000 0.064 0.000 1.146 5 F HN 0.306 nan 8.300 nan 0.000 0.442 6 T N 3.861 118.135 114.554 -0.467 0.000 2.829 6 T HA 0.626 4.975 4.350 -0.000 0.000 0.280 6 T C -0.731 173.773 174.700 -0.328 0.000 0.999 6 T CA -0.666 61.302 62.100 -0.219 0.000 0.983 6 T CB 1.709 70.486 68.868 -0.152 0.000 0.968 6 T HN 0.533 nan 8.240 nan 0.000 0.446 7 S N 1.228 116.931 115.700 0.005 0.000 2.667 7 S HA 0.759 5.229 4.470 -0.000 0.000 0.292 7 S C -1.095 173.539 174.600 0.058 0.000 1.126 7 S CA -1.015 57.215 58.200 0.051 0.000 0.881 7 S CB 1.857 65.190 63.200 0.221 0.000 1.132 7 S HN 0.907 nan 8.310 nan 0.000 0.492 8 E N -0.578 119.637 120.200 0.026 0.000 2.430 8 E HA 0.795 5.145 4.350 -0.000 0.000 0.279 8 E C -1.275 175.313 176.600 -0.021 0.000 1.003 8 E CA -0.807 55.603 56.400 0.018 0.000 0.801 8 E CB 1.767 31.463 29.700 -0.006 0.000 1.313 8 E HN 0.329 nan 8.360 nan 0.000 0.459 9 S N -0.202 115.504 115.700 0.010 0.000 2.638 9 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 9 S C -1.548 173.081 174.600 0.048 0.000 1.157 9 S CA -0.324 57.888 58.200 0.020 0.000 0.826 9 S CB 1.794 65.032 63.200 0.064 0.000 1.139 9 S HN 0.938 nan 8.310 nan 0.000 0.474 10 V N 0.682 120.616 119.914 0.034 0.000 2.876 10 V HA 0.892 5.011 4.120 -0.000 0.000 0.312 10 V C 0.176 176.283 176.094 0.023 0.000 1.085 10 V CA -0.759 61.534 62.300 -0.011 0.000 0.945 10 V CB 1.209 32.865 31.823 -0.278 0.000 1.017 10 V HN 0.988 nan 8.190 nan 0.000 0.428 11 S N 1.719 117.484 115.700 0.108 0.000 2.596 11 S HA 0.161 4.631 4.470 -0.000 0.000 0.260 11 S C 0.955 175.535 174.600 -0.033 0.000 1.336 11 S CA 0.476 58.744 58.200 0.114 0.000 0.993 11 S CB 0.657 63.960 63.200 0.173 0.000 0.923 11 S HN 1.154 nan 8.310 nan 0.000 0.567 12 E N 0.499 120.660 120.200 -0.065 0.000 2.409 12 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 12 E C 1.346 177.972 176.600 0.043 0.000 1.024 12 E CA 0.811 57.159 56.400 -0.088 0.000 0.861 12 E CB -0.733 28.990 29.700 0.038 0.000 0.788 12 E HN 0.791 nan 8.360 nan 0.000 0.521 13 G N 0.835 109.689 108.800 0.090 0.000 3.042 13 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.212 13 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.212 13 G C 0.221 175.241 174.900 0.199 0.000 1.166 13 G CA -0.358 44.824 45.100 0.137 0.000 0.767 13 G HN 0.279 nan 8.290 nan 0.000 0.546 14 H N 1.292 120.402 119.070 0.065 0.000 2.722 14 H HA 0.150 4.706 4.556 0.000 0.000 0.328 14 H C -1.495 173.830 175.328 -0.006 0.000 1.067 14 H CA -1.507 54.572 56.048 0.053 0.000 1.447 14 H CB 2.057 31.838 29.762 0.032 0.000 1.469 14 H HN -0.091 nan 8.280 nan 0.000 0.544 15 P HA -0.244 nan 4.420 nan 0.000 0.216 15 P C 1.142 178.372 177.300 -0.116 0.000 1.167 15 P CA 1.633 64.541 63.100 -0.320 0.000 0.933 15 P CB 0.350 31.799 31.700 -0.420 0.000 0.793 16 D N -0.959 119.475 120.400 0.056 0.000 2.106 16 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 16 D C 1.894 178.259 176.300 0.107 0.000 0.997 16 D CA 1.311 55.392 54.000 0.134 0.000 0.834 16 D CB -0.531 40.409 40.800 0.233 0.000 0.956 16 D HN 0.039 nan 8.370 nan 0.000 0.448 17 K N 0.665 121.173 120.400 0.181 0.000 2.097 17 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 17 K C 2.282 178.900 176.600 0.030 0.000 1.049 17 K CA 0.267 56.591 56.287 0.062 0.000 0.933 17 K CB -0.707 31.806 32.500 0.022 0.000 0.717 17 K HN 0.298 nan 8.250 nan 0.000 0.442 18 I N 0.492 121.071 120.570 0.016 0.000 2.163 18 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 18 I C 2.229 178.338 176.117 -0.014 0.000 1.085 18 I CA 1.342 62.630 61.300 -0.019 0.000 1.347 18 I CB -0.404 37.531 38.000 -0.108 0.000 1.044 18 I HN 0.076 nan 8.210 nan 0.000 0.408 19 A N 0.742 123.547 122.820 -0.025 0.000 1.849 19 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 19 A C 2.015 179.614 177.584 0.025 0.000 1.202 19 A CA 2.377 54.410 52.037 -0.005 0.000 0.629 19 A CB -0.919 18.071 19.000 -0.016 0.000 0.834 19 A HN 0.353 nan 8.150 nan 0.000 0.447 20 D N -0.371 120.049 120.400 0.034 0.000 2.154 20 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 20 D C 2.274 178.612 176.300 0.064 0.000 1.003 20 D CA 1.860 55.894 54.000 0.057 0.000 0.849 20 D CB -0.505 40.337 40.800 0.071 0.000 0.942 20 D HN 0.651 nan 8.370 nan 0.000 0.446 21 Q N -0.040 119.791 119.800 0.051 0.000 2.077 21 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 21 Q C 2.618 178.656 176.000 0.064 0.000 0.989 21 Q CA 0.904 56.742 55.803 0.058 0.000 0.853 21 Q CB -0.173 28.594 28.738 0.048 0.000 0.907 21 Q HN 0.427 nan 8.270 nan 0.000 0.418 22 I N 0.735 121.338 120.570 0.055 0.000 2.142 22 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 22 I C 2.472 178.625 176.117 0.060 0.000 1.078 22 I CA 1.007 62.342 61.300 0.058 0.000 1.343 22 I CB -0.532 37.499 38.000 0.052 0.000 1.046 22 I HN 0.138 nan 8.210 nan 0.000 0.405 23 S N 0.584 116.317 115.700 0.055 0.000 2.359 23 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 23 S C 1.595 176.231 174.600 0.060 0.000 1.039 23 S CA 1.843 60.074 58.200 0.051 0.000 1.042 23 S CB -0.338 62.889 63.200 0.046 0.000 0.915 23 S HN 0.420 nan 8.310 nan 0.000 0.439 24 D N 0.749 121.197 120.400 0.080 0.000 2.312 24 D HA 0.145 4.784 4.640 -0.000 0.000 0.211 24 D C 1.864 178.232 176.300 0.112 0.000 0.964 24 D CA 0.719 54.785 54.000 0.109 0.000 0.877 24 D CB -0.238 40.653 40.800 0.152 0.000 0.924 24 D HN 0.374 nan 8.370 nan 0.000 0.515 25 A N 0.131 123.005 122.820 0.091 0.000 1.929 25 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 25 A C 2.433 180.063 177.584 0.077 0.000 1.176 25 A CA 0.757 52.845 52.037 0.085 0.000 0.628 25 A CB -0.474 18.571 19.000 0.076 0.000 0.816 25 A HN 0.133 nan 8.150 nan 0.000 0.444 26 V N -0.165 119.789 119.914 0.066 0.000 2.307 26 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 26 V C 2.510 178.634 176.094 0.051 0.000 1.045 26 V CA 1.900 64.232 62.300 0.053 0.000 1.024 26 V CB -0.674 31.174 31.823 0.041 0.000 0.651 26 V HN 0.645 nan 8.190 nan 0.000 0.449 27 L N 0.261 121.518 121.223 0.056 0.000 1.989 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 27 L C 2.113 179.037 176.870 0.090 0.000 1.071 27 L CA 2.318 57.192 54.840 0.056 0.000 0.749 27 L CB -0.847 41.242 42.059 0.049 0.000 0.890 27 L HN 0.277 nan 8.230 nan 0.000 0.431 28 D N 0.097 120.572 120.400 0.125 0.000 2.106 28 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 28 D C 2.227 178.577 176.300 0.083 0.000 0.997 28 D CA 1.860 55.935 54.000 0.125 0.000 0.834 28 D CB -0.466 40.405 40.800 0.118 0.000 0.956 28 D HN 0.542 nan 8.370 nan 0.000 0.448 29 A N 0.690 123.553 122.820 0.071 0.000 1.873 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 29 A C 2.477 180.090 177.584 0.048 0.000 1.193 29 A CA 1.415 53.487 52.037 0.059 0.000 0.629 29 A CB -0.892 18.143 19.000 0.058 0.000 0.826 29 A HN 0.260 nan 8.150 nan 0.000 0.447 30 I N -0.547 120.045 120.570 0.037 0.000 2.099 30 I HA -0.285 3.885 4.170 -0.000 0.000 0.239 30 I C 2.508 178.633 176.117 0.014 0.000 1.066 30 I CA 1.448 62.756 61.300 0.014 0.000 1.324 30 I CB -0.432 37.564 38.000 -0.006 0.000 1.037 30 I HN 0.321 nan 8.210 nan 0.000 0.401 31 L N 0.241 121.482 121.223 0.030 0.000 2.043 31 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 31 L C 2.667 179.543 176.870 0.011 0.000 1.075 31 L CA 1.375 56.230 54.840 0.024 0.000 0.752 31 L CB -0.676 41.423 42.059 0.067 0.000 0.891 31 L HN 0.338 nan 8.230 nan 0.000 0.432 32 E N -0.103 120.115 120.200 0.031 0.000 2.147 32 E HA -0.322 4.027 4.350 -0.000 0.000 0.199 32 E C 2.130 178.742 176.600 0.019 0.000 1.005 32 E CA 1.819 58.236 56.400 0.029 0.000 0.810 32 E CB 0.033 29.759 29.700 0.044 0.000 0.736 32 E HN 0.545 nan 8.360 nan 0.000 0.460 33 Q N -0.377 119.437 119.800 0.022 0.000 2.250 33 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 33 Q C -0.262 175.743 176.000 0.007 0.000 0.941 33 Q CA 0.852 56.670 55.803 0.025 0.000 0.872 33 Q CB 0.535 29.297 28.738 0.039 0.000 0.965 33 Q HN -0.016 nan 8.270 nan 0.000 0.480 34 D N -1.353 119.042 120.400 -0.008 0.000 2.478 34 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 34 D C -2.402 173.880 176.300 -0.029 0.000 1.364 34 D CA -1.928 52.060 54.000 -0.020 0.000 0.987 34 D CB 1.698 42.481 40.800 -0.028 0.000 1.328 34 D HN -0.185 nan 8.370 nan 0.000 0.584 35 P HA -0.029 nan 4.420 nan 0.000 0.219 35 P C 0.762 178.040 177.300 -0.036 0.000 1.150 35 P CA 0.799 63.860 63.100 -0.064 0.000 0.814 35 P CB 0.289 31.915 31.700 -0.123 0.000 0.787 36 K N -0.506 119.880 120.400 -0.023 0.000 2.504 36 K HA 0.279 4.598 4.320 -0.000 0.000 0.199 36 K C 0.472 177.065 176.600 -0.012 0.000 1.028 36 K CA -0.410 55.873 56.287 -0.006 0.000 1.164 36 K CB -0.142 32.365 32.500 0.013 0.000 0.877 36 K HN 0.066 nan 8.250 nan 0.000 0.508 37 A N 1.075 123.880 122.820 -0.025 0.000 2.406 37 A HA 0.235 4.555 4.320 -0.000 0.000 0.243 37 A C -0.189 177.373 177.584 -0.037 0.000 1.082 37 A CA 0.025 52.041 52.037 -0.036 0.000 0.786 37 A CB 0.329 19.303 19.000 -0.044 0.000 1.029 37 A HN 0.206 nan 8.150 nan 0.000 0.495 38 R N 0.322 120.796 120.500 -0.043 0.000 2.310 38 R HA 0.498 4.838 4.340 -0.000 0.000 0.316 38 R C -1.402 174.866 176.300 -0.053 0.000 1.004 38 R CA -0.220 55.853 56.100 -0.045 0.000 0.900 38 R CB 1.255 31.534 30.300 -0.035 0.000 1.152 38 R HN 0.362 nan 8.270 nan 0.000 0.513 39 V N 2.184 122.063 119.914 -0.059 0.000 2.357 39 V HA 0.687 4.807 4.120 -0.000 0.000 0.284 39 V C -0.241 175.818 176.094 -0.059 0.000 1.018 39 V CA -0.838 61.429 62.300 -0.055 0.000 0.841 39 V CB 1.729 33.523 31.823 -0.048 0.000 0.991 39 V HN 0.757 nan 8.190 nan 0.000 0.437 40 A N 4.170 126.962 122.820 -0.047 0.000 2.802 40 A HA 0.519 4.839 4.320 -0.000 0.000 0.344 40 A C -0.350 177.217 177.584 -0.028 0.000 1.215 40 A CA -0.303 51.708 52.037 -0.043 0.000 0.821 40 A CB 0.526 19.502 19.000 -0.041 0.000 1.099 40 A HN 0.844 nan 8.150 nan 0.000 0.479 41 C N 3.046 122.334 119.300 -0.021 0.000 2.281 41 C HA 0.693 5.153 4.460 -0.000 0.000 0.325 41 C C -0.581 174.414 174.990 0.008 0.000 1.282 41 C CA -0.436 58.580 59.018 -0.004 0.000 1.640 41 C CB 0.168 27.909 27.740 0.003 0.000 2.288 41 C HN 0.734 nan 8.230 nan 0.000 0.507 42 E N 4.142 124.352 120.200 0.017 0.000 2.171 42 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 42 E C -0.493 176.140 176.600 0.055 0.000 0.916 42 E CA -0.119 56.301 56.400 0.032 0.000 0.774 42 E CB 2.008 31.726 29.700 0.030 0.000 1.128 42 E HN 0.722 nan 8.360 nan 0.000 0.403 43 T N 2.187 116.781 114.554 0.066 0.000 2.829 43 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 43 T C -0.918 173.861 174.700 0.131 0.000 0.999 43 T CA -0.536 61.617 62.100 0.089 0.000 0.983 43 T CB 0.841 69.746 68.868 0.062 0.000 0.968 43 T HN 0.328 nan 8.240 nan 0.000 0.446 44 Y N 2.428 122.732 120.300 0.007 0.000 2.341 44 Y HA 0.605 5.155 4.550 -0.001 0.000 0.338 44 Y C -1.169 174.735 175.900 0.006 0.000 0.965 44 Y CA -0.774 57.327 58.100 0.002 0.000 1.108 44 Y CB 1.128 39.591 38.460 0.006 0.000 1.180 44 Y HN 0.446 nan 8.280 nan 0.000 0.458 45 V N 6.411 126.222 119.914 -0.171 0.000 2.577 45 V HA 0.589 4.708 4.120 -0.000 0.000 0.303 45 V C -0.551 175.441 176.094 -0.171 0.000 1.042 45 V CA -1.038 61.201 62.300 -0.102 0.000 0.872 45 V CB 1.544 33.253 31.823 -0.189 0.000 0.998 45 V HN 0.704 nan 8.190 nan 0.000 0.423 46 K N 1.120 121.542 120.400 0.038 0.000 2.469 46 K HA 0.453 4.773 4.320 -0.000 0.000 0.268 46 K C 1.373 178.107 176.600 0.224 0.000 1.027 46 K CA 0.169 56.490 56.287 0.057 0.000 0.893 46 K CB 2.238 34.796 32.500 0.096 0.000 1.460 46 K HN 0.839 nan 8.250 nan 0.000 0.449 47 T N -1.530 113.113 114.554 0.148 0.000 2.582 47 T HA -0.296 4.054 4.350 -0.000 0.000 0.238 47 T C 1.307 176.083 174.700 0.126 0.000 1.283 47 T CA 2.323 64.514 62.100 0.152 0.000 1.101 47 T CB -0.678 68.231 68.868 0.068 0.000 0.823 47 T HN 0.759 nan 8.240 nan 0.000 0.467 48 G N 1.547 110.366 108.800 0.033 0.000 3.839 48 G HA2 0.580 4.540 3.960 -0.000 0.000 0.286 48 G HA3 0.580 4.540 3.960 -0.000 0.000 0.286 48 G C 0.189 174.995 174.900 -0.157 0.000 1.005 48 G CA 0.081 45.065 45.100 -0.192 0.000 0.824 48 G HN 0.900 nan 8.290 nan 0.000 0.489 49 M N -1.258 118.398 119.600 0.092 0.000 2.704 49 M HA 0.858 5.338 4.480 -0.000 0.000 0.284 49 M C -2.136 174.355 176.300 0.317 0.000 1.275 49 M CA -0.958 54.429 55.300 0.145 0.000 0.811 49 M CB 2.654 35.321 32.600 0.112 0.000 1.741 49 M HN -0.210 nan 8.290 nan 0.000 0.458 50 V N 2.022 122.073 119.914 0.229 0.000 2.655 50 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 50 V C -1.222 174.963 176.094 0.151 0.000 1.082 50 V CA -0.561 61.864 62.300 0.210 0.000 0.899 50 V CB 1.994 33.948 31.823 0.218 0.000 1.014 50 V HN 0.793 nan 8.190 nan 0.000 0.429 51 L N 5.826 127.147 121.223 0.163 0.000 2.280 51 L HA 0.654 4.994 4.340 -0.000 0.000 0.287 51 L C -0.932 175.999 176.870 0.102 0.000 1.023 51 L CA -0.549 54.363 54.840 0.120 0.000 0.819 51 L CB 1.720 43.849 42.059 0.116 0.000 1.212 51 L HN 0.478 nan 8.230 nan 0.000 0.420 52 V N 4.741 124.697 119.914 0.070 0.000 2.334 52 V HA 0.713 4.833 4.120 -0.000 0.000 0.281 52 V C 0.539 176.655 176.094 0.037 0.000 1.016 52 V CA -0.336 61.998 62.300 0.057 0.000 0.832 52 V CB 0.880 32.734 31.823 0.053 0.000 0.999 52 V HN 0.897 nan 8.190 nan 0.000 0.439 53 G N 2.168 110.987 108.800 0.031 0.000 3.086 53 G HA2 0.928 4.888 3.960 -0.000 0.000 0.282 53 G HA3 0.928 4.888 3.960 -0.000 0.000 0.282 53 G C -0.078 174.826 174.900 0.006 0.000 1.343 53 G CA -0.041 45.067 45.100 0.013 0.000 0.895 53 G HN 1.378 nan 8.290 nan 0.000 0.557 54 G N -0.901 107.897 108.800 -0.004 0.000 2.378 54 G HA2 0.357 4.317 3.960 -0.000 0.000 0.198 54 G HA3 0.357 4.317 3.960 -0.000 0.000 0.198 54 G C -1.034 173.856 174.900 -0.017 0.000 1.223 54 G CA 0.118 45.212 45.100 -0.010 0.000 1.088 54 G HN 1.267 nan 8.290 nan 0.000 0.530 55 E N 0.095 120.281 120.200 -0.022 0.000 2.199 55 E HA 0.709 5.059 4.350 -0.000 0.000 0.265 55 E C -0.948 175.630 176.600 -0.037 0.000 0.882 55 E CA -0.704 55.679 56.400 -0.029 0.000 0.759 55 E CB 2.216 31.899 29.700 -0.028 0.000 1.148 55 E HN 0.705 nan 8.360 nan 0.000 0.412 56 I N 1.659 122.202 120.570 -0.045 0.000 2.499 56 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 56 I C -0.779 175.294 176.117 -0.074 0.000 1.048 56 I CA -0.565 60.700 61.300 -0.058 0.000 1.062 56 I CB 2.490 40.453 38.000 -0.061 0.000 1.238 56 I HN 0.359 nan 8.210 nan 0.000 0.426 57 T N 3.577 118.087 114.554 -0.074 0.000 2.991 57 T HA 0.405 4.755 4.350 -0.000 0.000 0.347 57 T C -0.372 174.272 174.700 -0.093 0.000 1.122 57 T CA -0.368 61.683 62.100 -0.082 0.000 1.062 57 T CB 1.065 69.898 68.868 -0.058 0.000 1.043 57 T HN 0.674 nan 8.240 nan 0.000 0.491 58 T N 0.172 114.644 114.554 -0.138 0.000 2.841 58 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 58 T C 0.996 175.570 174.700 -0.209 0.000 1.166 58 T CA -0.254 61.759 62.100 -0.144 0.000 1.007 58 T CB 1.527 70.311 68.868 -0.140 0.000 1.253 58 T HN 0.318 nan 8.240 nan 0.000 0.511 59 S N 0.947 116.546 115.700 -0.168 0.000 2.535 59 S HA 0.505 4.975 4.470 -0.000 0.000 0.214 59 S C 1.016 175.468 174.600 -0.247 0.000 0.980 59 S CA 0.160 58.253 58.200 -0.178 0.000 0.907 59 S CB -0.205 62.961 63.200 -0.056 0.000 0.790 59 S HN 1.002 nan 8.310 nan 0.000 0.510 60 A N 0.919 123.605 122.820 -0.224 0.000 2.386 60 A HA 0.527 4.846 4.320 -0.000 0.000 0.246 60 A C -0.776 176.609 177.584 -0.332 0.000 1.089 60 A CA -0.355 51.593 52.037 -0.149 0.000 0.790 60 A CB -0.009 18.948 19.000 -0.071 0.000 1.042 60 A HN 0.671 nan 8.150 nan 0.000 0.497 61 W N 0.714 122.023 121.300 0.014 0.000 2.499 61 W HA 0.499 5.158 4.660 -0.001 0.000 0.320 61 W C -0.341 176.188 176.519 0.017 0.000 1.010 61 W CA -0.486 56.867 57.345 0.014 0.000 1.267 61 W CB 2.026 31.493 29.460 0.012 0.000 1.316 61 W HN 0.720 nan 8.180 nan 0.000 0.431 62 V N -0.306 119.729 119.914 0.202 0.000 3.074 62 V HA 0.628 4.747 4.120 -0.000 0.000 0.314 62 V C -1.125 175.051 176.094 0.137 0.000 1.117 62 V CA -0.933 61.450 62.300 0.138 0.000 1.014 62 V CB 2.285 34.152 31.823 0.073 0.000 1.057 62 V HN 0.351 nan 8.190 nan 0.000 0.438 63 D N 1.605 122.067 120.400 0.104 0.000 2.460 63 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 63 D C 1.021 177.365 176.300 0.073 0.000 1.079 63 D CA -0.545 53.509 54.000 0.090 0.000 0.864 63 D CB 1.195 42.041 40.800 0.077 0.000 1.048 63 D HN 0.408 nan 8.370 nan 0.000 0.523 64 I N 2.965 123.577 120.570 0.069 0.000 2.179 64 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 64 I C 2.126 178.280 176.117 0.062 0.000 1.088 64 I CA 1.054 62.391 61.300 0.061 0.000 1.357 64 I CB -0.999 37.035 38.000 0.056 0.000 1.051 64 I HN 0.599 nan 8.210 nan 0.000 0.409 65 E N 1.334 121.569 120.200 0.059 0.000 2.038 65 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 65 E C 2.058 178.693 176.600 0.059 0.000 1.000 65 E CA 1.721 58.156 56.400 0.057 0.000 0.803 65 E CB -0.027 29.702 29.700 0.048 0.000 0.750 65 E HN 0.293 nan 8.360 nan 0.000 0.448 66 E N 0.570 120.804 120.200 0.056 0.000 2.031 66 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 66 E C 2.040 178.677 176.600 0.061 0.000 0.994 66 E CA 1.367 57.801 56.400 0.055 0.000 0.800 66 E CB -0.276 29.456 29.700 0.052 0.000 0.752 66 E HN 0.406 nan 8.360 nan 0.000 0.447 67 I N 0.232 120.840 120.570 0.063 0.000 2.208 67 I HA -0.325 3.844 4.170 -0.000 0.000 0.245 67 I C 2.131 178.291 176.117 0.071 0.000 1.097 67 I CA 1.507 62.846 61.300 0.065 0.000 1.363 67 I CB -0.350 37.688 38.000 0.064 0.000 1.051 67 I HN 0.146 nan 8.210 nan 0.000 0.413 68 T N 0.383 114.982 114.554 0.074 0.000 2.588 68 T HA -0.160 4.190 4.350 -0.000 0.000 0.261 68 T C 2.007 176.767 174.700 0.099 0.000 1.069 68 T CA 1.147 63.299 62.100 0.086 0.000 1.172 68 T CB -0.314 68.608 68.868 0.090 0.000 0.863 68 T HN 0.248 nan 8.240 nan 0.000 0.408 69 R N 1.263 121.820 120.500 0.094 0.000 2.113 69 R HA -0.140 4.200 4.340 -0.000 0.000 0.244 69 R C 2.328 178.686 176.300 0.096 0.000 1.142 69 R CA 1.623 57.782 56.100 0.098 0.000 0.953 69 R CB -0.656 29.687 30.300 0.073 0.000 0.860 69 R HN 0.384 nan 8.270 nan 0.000 0.438 70 N N -0.134 118.613 118.700 0.080 0.000 2.120 70 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 70 N C 1.781 177.339 175.510 0.081 0.000 1.024 70 N CA 1.586 54.680 53.050 0.073 0.000 0.852 70 N CB -0.606 37.919 38.487 0.062 0.000 1.003 70 N HN 0.181 nan 8.380 nan 0.000 0.424 71 T N 0.843 115.447 114.554 0.084 0.000 2.708 71 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 71 T C 2.130 176.889 174.700 0.098 0.000 1.037 71 T CA 0.782 62.932 62.100 0.084 0.000 1.146 71 T CB -0.328 68.587 68.868 0.080 0.000 0.865 71 T HN -0.040 nan 8.240 nan 0.000 0.435 72 V N 1.117 121.103 119.914 0.121 0.000 2.307 72 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 72 V C 2.658 178.853 176.094 0.167 0.000 1.045 72 V CA 1.761 64.157 62.300 0.160 0.000 1.024 72 V CB -0.532 31.428 31.823 0.229 0.000 0.651 72 V HN 0.352 nan 8.190 nan 0.000 0.449 73 R N -0.117 120.470 120.500 0.146 0.000 2.136 73 R HA -0.306 4.034 4.340 -0.000 0.000 0.242 73 R C 2.272 178.627 176.300 0.091 0.000 1.131 73 R CA 2.662 58.834 56.100 0.120 0.000 0.937 73 R CB -0.334 30.021 30.300 0.092 0.000 0.863 73 R HN 0.580 nan 8.270 nan 0.000 0.435 74 E N -0.043 120.204 120.200 0.079 0.000 2.118 74 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 74 E C 1.970 178.605 176.600 0.058 0.000 0.992 74 E CA 1.631 58.068 56.400 0.061 0.000 0.804 74 E CB -0.119 29.617 29.700 0.061 0.000 0.741 74 E HN 0.385 nan 8.360 nan 0.000 0.458 75 I N -1.052 119.564 120.570 0.076 0.000 2.151 75 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 75 I C 1.862 177.980 176.117 0.002 0.000 1.080 75 I CA 1.690 63.028 61.300 0.065 0.000 1.339 75 I CB -0.016 38.048 38.000 0.108 0.000 1.039 75 I HN 0.403 nan 8.210 nan 0.000 0.409 76 G N -2.281 106.521 108.800 0.003 0.000 3.302 76 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 76 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 76 G C -0.164 174.677 174.900 -0.099 0.000 1.008 76 G CA -0.632 44.412 45.100 -0.094 0.000 0.852 76 G HN 0.101 nan 8.290 nan 0.000 0.485 77 Y N 1.977 122.335 120.300 0.097 0.000 2.674 77 Y HA 0.373 4.923 4.550 0.000 0.000 0.354 77 Y C 1.322 177.316 175.900 0.157 0.000 1.089 77 Y CA 0.749 58.940 58.100 0.150 0.000 1.444 77 Y CB 1.081 39.681 38.460 0.233 0.000 1.187 77 Y HN 0.385 nan 8.280 nan 0.000 0.523 78 V N -0.329 119.733 119.914 0.247 0.000 3.111 78 V HA 0.408 4.528 4.120 -0.000 0.000 0.343 78 V C -0.598 175.614 176.094 0.196 0.000 1.417 78 V CA -0.395 62.015 62.300 0.184 0.000 1.142 78 V CB -0.572 31.325 31.823 0.123 0.000 1.114 78 V HN 0.783 nan 8.190 nan 0.000 0.520 79 H N -0.427 118.716 119.070 0.122 0.000 3.094 79 H HA 0.445 5.001 4.556 -0.000 0.000 0.346 79 H C 1.077 176.463 175.328 0.098 0.000 1.238 79 H CA 0.350 56.449 56.048 0.084 0.000 1.209 79 H CB 2.362 32.166 29.762 0.070 0.000 1.911 79 H HN 0.073 nan 8.280 nan 0.000 0.540 80 S N 1.574 117.458 115.700 0.307 0.000 2.442 80 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 80 S C 1.213 175.979 174.600 0.275 0.000 1.007 80 S CA 1.619 59.956 58.200 0.229 0.000 0.965 80 S CB -0.052 63.222 63.200 0.123 0.000 0.773 80 S HN 0.667 nan 8.310 nan 0.000 0.504 81 D N 2.394 123.029 120.400 0.393 0.000 2.158 81 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 81 D C 1.765 178.113 176.300 0.081 0.000 0.995 81 D CA 1.552 55.586 54.000 0.055 0.000 0.846 81 D CB -0.337 40.234 40.800 -0.382 0.000 0.941 81 D HN 0.629 nan 8.370 nan 0.000 0.456 82 M N -2.255 117.445 119.600 0.165 0.000 2.495 82 M HA 0.311 4.791 4.480 -0.000 0.000 0.237 82 M C 1.471 177.961 176.300 0.317 0.000 1.131 82 M CA 0.627 56.064 55.300 0.229 0.000 1.032 82 M CB 0.862 33.621 32.600 0.265 0.000 1.513 82 M HN 0.073 nan 8.290 nan 0.000 0.488 83 G N 1.446 110.383 108.800 0.229 0.000 2.284 83 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.230 83 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.230 83 G C -0.161 174.834 174.900 0.158 0.000 1.021 83 G CA -0.308 44.891 45.100 0.165 0.000 0.619 83 G HN 0.447 nan 8.290 nan 0.000 0.510 84 F N 0.989 120.931 119.950 -0.013 0.000 2.613 84 F HA 0.633 5.161 4.527 0.002 0.000 0.310 84 F C -1.640 174.216 175.800 0.095 0.000 1.085 84 F CA -0.635 57.304 58.000 -0.101 0.000 0.945 84 F CB 2.494 41.196 39.000 -0.498 0.000 1.298 84 F HN 0.024 nan 8.300 nan 0.000 0.455 85 D N 2.808 123.184 120.400 -0.039 0.000 2.763 85 D HA 0.450 5.090 4.640 -0.000 0.000 0.235 85 D C 0.258 176.578 176.300 0.034 0.000 1.334 85 D CA 0.054 54.103 54.000 0.081 0.000 0.950 85 D CB 1.913 42.715 40.800 0.002 0.000 1.433 85 D HN 0.659 nan 8.370 nan 0.000 0.580 86 A N 4.265 127.195 122.820 0.183 0.000 1.958 86 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 86 A C 1.675 179.295 177.584 0.060 0.000 1.178 86 A CA 1.607 53.737 52.037 0.155 0.000 0.642 86 A CB -0.495 18.604 19.000 0.164 0.000 0.816 86 A HN 0.763 nan 8.150 nan 0.000 0.453 87 N N 0.037 118.757 118.700 0.034 0.000 2.216 87 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 87 N C 1.548 177.040 175.510 -0.029 0.000 1.017 87 N CA 1.682 54.734 53.050 0.005 0.000 0.861 87 N CB -0.184 38.303 38.487 -0.000 0.000 0.986 87 N HN 0.652 nan 8.380 nan 0.000 0.428 88 S N 0.209 115.870 115.700 -0.065 0.000 2.539 88 S HA 0.126 4.596 4.470 -0.000 0.000 0.221 88 S C 1.178 175.689 174.600 -0.149 0.000 0.987 88 S CA -0.753 57.391 58.200 -0.093 0.000 0.929 88 S CB -0.767 62.377 63.200 -0.093 0.000 0.832 88 S HN 0.430 nan 8.310 nan 0.000 0.492 89 C N 1.856 121.027 119.300 -0.214 0.000 2.563 89 C HA 0.875 5.335 4.460 -0.000 0.000 0.358 89 C C 0.854 175.756 174.990 -0.147 0.000 1.336 89 C CA -0.773 58.048 59.018 -0.327 0.000 2.454 89 C CB -0.264 27.084 27.740 -0.652 0.000 2.448 89 C HN 0.592 nan 8.230 nan 0.000 0.670 90 A N 1.266 124.017 122.820 -0.115 0.000 2.316 90 A HA 0.658 4.978 4.320 -0.000 0.000 0.284 90 A C -0.428 177.170 177.584 0.022 0.000 1.115 90 A CA -0.449 51.569 52.037 -0.031 0.000 0.812 90 A CB 0.382 19.371 19.000 -0.018 0.000 1.064 90 A HN 1.348 nan 8.150 nan 0.000 0.489 91 V N 4.085 124.020 119.914 0.034 0.000 2.380 91 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 91 V C -0.423 175.700 176.094 0.049 0.000 1.015 91 V CA -0.397 61.938 62.300 0.058 0.000 0.834 91 V CB 0.885 32.742 31.823 0.058 0.000 1.009 91 V HN 0.735 nan 8.190 nan 0.000 0.428 92 L N 2.974 124.230 121.223 0.055 0.000 2.344 92 L HA 0.728 5.068 4.340 -0.000 0.000 0.272 92 L C 0.123 177.017 176.870 0.040 0.000 1.035 92 L CA -0.090 54.774 54.840 0.040 0.000 0.807 92 L CB 2.185 44.264 42.059 0.034 0.000 1.237 92 L HN 0.603 nan 8.230 nan 0.000 0.442 93 S N 0.952 116.669 115.700 0.029 0.000 2.575 93 S HA 0.690 5.160 4.470 -0.000 0.000 0.278 93 S C -0.382 174.227 174.600 0.014 0.000 1.139 93 S CA -0.470 57.745 58.200 0.026 0.000 0.954 93 S CB 2.028 65.247 63.200 0.031 0.000 1.054 93 S HN 0.680 nan 8.310 nan 0.000 0.483 94 A N 3.383 126.208 122.820 0.008 0.000 3.317 94 A HA 0.584 4.903 4.320 -0.000 0.000 0.307 94 A C -0.607 176.975 177.584 -0.003 0.000 1.003 94 A CA -0.366 51.669 52.037 -0.002 0.000 0.882 94 A CB -0.251 18.741 19.000 -0.014 0.000 1.136 94 A HN 0.742 nan 8.150 nan 0.000 0.488 95 I N 1.621 122.190 120.570 -0.001 0.000 2.328 95 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 95 I C 0.989 177.097 176.117 -0.015 0.000 1.012 95 I CA -0.305 60.990 61.300 -0.008 0.000 1.195 95 I CB 1.721 39.715 38.000 -0.009 0.000 1.350 95 I HN 0.474 nan 8.210 nan 0.000 0.464 96 G N 5.140 113.929 108.800 -0.019 0.000 2.671 96 G HA2 0.572 4.532 3.960 -0.000 0.000 0.275 96 G HA3 0.572 4.532 3.960 -0.000 0.000 0.275 96 G C -0.706 174.176 174.900 -0.031 0.000 1.368 96 G CA -0.625 44.462 45.100 -0.021 0.000 1.044 96 G HN 0.426 nan 8.290 nan 0.000 0.543 97 K N -0.299 120.082 120.400 -0.031 0.000 2.123 97 K HA 0.306 4.626 4.320 -0.000 0.000 0.248 97 K C 0.174 176.755 176.600 -0.032 0.000 0.969 97 K CA -0.474 55.790 56.287 -0.038 0.000 0.882 97 K CB 1.782 34.258 32.500 -0.039 0.000 1.080 97 K HN 0.540 nan 8.250 nan 0.000 0.441 98 Q N 1.360 121.139 119.800 -0.034 0.000 2.330 98 Q HA 0.003 4.343 4.340 -0.000 0.000 0.279 98 Q C -0.476 175.509 176.000 -0.024 0.000 1.024 98 Q CA 0.011 55.796 55.803 -0.029 0.000 0.900 98 Q CB 0.841 29.561 28.738 -0.031 0.000 1.221 98 Q HN 0.609 nan 8.270 nan 0.000 0.396 99 S N 5.023 120.710 115.700 -0.021 0.000 2.537 99 S HA 0.097 4.567 4.470 -0.000 0.000 0.286 99 S C -1.563 173.027 174.600 -0.017 0.000 1.299 99 S CA -1.042 57.148 58.200 -0.018 0.000 1.067 99 S CB 0.752 63.942 63.200 -0.016 0.000 0.864 99 S HN 0.637 nan 8.310 nan 0.000 0.494 100 P HA -0.073 nan 4.420 nan 0.000 0.218 100 P C 0.693 177.984 177.300 -0.014 0.000 1.149 100 P CA 1.060 64.151 63.100 -0.015 0.000 0.817 100 P CB -0.008 31.684 31.700 -0.013 0.000 0.785 101 D N -0.084 120.309 120.400 -0.012 0.000 2.123 101 D HA -0.123 4.516 4.640 -0.000 0.000 0.196 101 D C 2.110 178.403 176.300 -0.012 0.000 0.992 101 D CA 0.958 54.952 54.000 -0.011 0.000 0.833 101 D CB -0.694 40.100 40.800 -0.010 0.000 0.954 101 D HN 0.228 nan 8.370 nan 0.000 0.455 102 I N 0.573 121.135 120.570 -0.013 0.000 2.202 102 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 102 I C 2.302 178.412 176.117 -0.012 0.000 1.091 102 I CA 0.696 61.988 61.300 -0.012 0.000 1.368 102 I CB -0.330 37.661 38.000 -0.015 0.000 1.058 102 I HN 0.044 nan 8.210 nan 0.000 0.410 103 N N 1.398 120.090 118.700 -0.014 0.000 2.192 103 N HA -0.263 4.476 4.740 -0.000 0.000 0.188 103 N C 1.892 177.391 175.510 -0.018 0.000 1.013 103 N CA 1.704 54.746 53.050 -0.014 0.000 0.863 103 N CB 0.034 38.511 38.487 -0.015 0.000 0.990 103 N HN 0.568 nan 8.380 nan 0.000 0.430 104 Q N -0.829 118.961 119.800 -0.018 0.000 2.226 104 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 104 Q C 1.948 177.933 176.000 -0.025 0.000 0.975 104 Q CA 1.526 57.316 55.803 -0.022 0.000 0.866 104 Q CB -0.429 28.298 28.738 -0.018 0.000 0.915 104 Q HN 0.230 nan 8.270 nan 0.000 0.440 105 G N 0.489 109.278 108.800 -0.019 0.000 2.623 105 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 105 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 105 G C 1.314 176.203 174.900 -0.018 0.000 1.138 105 G CA 0.284 45.374 45.100 -0.016 0.000 0.794 105 G HN 0.198 nan 8.290 nan 0.000 0.535 106 V N 0.655 120.560 119.914 -0.015 0.000 2.326 106 V HA 0.073 4.193 4.120 -0.000 0.000 0.238 106 V C 0.402 176.458 176.094 -0.064 0.000 1.038 106 V CA 0.910 63.211 62.300 0.001 0.000 1.032 106 V CB -0.024 31.820 31.823 0.034 0.000 0.675 106 V HN 0.154 nan 8.190 nan 0.000 0.467 107 D N 1.287 121.650 120.400 -0.062 0.000 2.411 107 D HA 0.399 5.039 4.640 -0.000 0.000 0.225 107 D C 0.056 176.289 176.300 -0.111 0.000 1.156 107 D CA 0.067 53.999 54.000 -0.114 0.000 0.874 107 D CB 0.857 41.627 40.800 -0.049 0.000 1.034 107 D HN 0.285 nan 8.370 nan 0.000 0.502 108 R N 0.508 120.916 120.500 -0.155 0.000 2.797 108 R HA 0.629 4.968 4.340 -0.000 0.000 0.251 108 R C 1.392 177.631 176.300 -0.102 0.000 1.107 108 R CA -0.766 55.269 56.100 -0.108 0.000 1.084 108 R CB 0.694 30.933 30.300 -0.102 0.000 1.205 108 R HN 0.277 nan 8.270 nan 0.000 0.515 109 A N 0.589 123.367 122.820 -0.070 0.000 1.870 109 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 109 A C 0.689 178.234 177.584 -0.065 0.000 1.224 109 A CA 1.941 53.945 52.037 -0.055 0.000 0.650 109 A CB -0.742 18.235 19.000 -0.040 0.000 0.836 109 A HN 0.698 nan 8.150 nan 0.000 0.454 110 D N -0.875 119.484 120.400 -0.069 0.000 2.317 110 D HA 0.310 4.949 4.640 -0.000 0.000 0.252 110 D C -1.826 174.403 176.300 -0.118 0.000 1.174 110 D CA -2.252 51.707 54.000 -0.068 0.000 0.866 110 D CB 1.120 41.890 40.800 -0.049 0.000 1.127 110 D HN -0.023 nan 8.370 nan 0.000 0.467 111 P HA -0.148 nan 4.420 nan 0.000 0.216 111 P C 1.364 178.549 177.300 -0.191 0.000 1.150 111 P CA 0.599 63.598 63.100 -0.167 0.000 0.837 111 P CB 0.259 31.939 31.700 -0.034 0.000 0.786 112 L N 0.250 121.437 121.223 -0.060 0.000 2.056 112 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 112 L C 2.378 179.231 176.870 -0.028 0.000 1.078 112 L CA 1.865 56.712 54.840 0.010 0.000 0.749 112 L CB -2.217 39.858 42.059 0.027 0.000 0.901 112 L HN 0.202 nan 8.230 nan 0.000 0.433 113 E N 0.146 120.300 120.200 -0.076 0.000 2.338 113 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 113 E C 0.506 177.029 176.600 -0.128 0.000 1.007 113 E CA -0.004 56.355 56.400 -0.068 0.000 0.849 113 E CB -0.183 29.480 29.700 -0.061 0.000 0.774 113 E HN 0.518 nan 8.360 nan 0.000 0.506 114 Q N 1.323 120.926 119.800 -0.328 0.000 2.368 114 Q HA 0.037 4.377 4.340 -0.000 0.000 0.331 114 Q C 0.275 176.168 176.000 -0.177 0.000 1.086 114 Q CA 0.398 55.877 55.803 -0.541 0.000 1.031 114 Q CB 0.686 28.437 28.738 -1.646 0.000 1.125 114 Q HN 0.347 nan 8.270 nan 0.000 0.389 115 G N 1.164 109.934 108.800 -0.049 0.000 2.528 115 G HA2 0.496 4.456 3.960 -0.000 0.000 0.289 115 G HA3 0.496 4.456 3.960 -0.000 0.000 0.289 115 G C -0.568 174.404 174.900 0.121 0.000 1.192 115 G CA -0.341 44.800 45.100 0.069 0.000 0.921 115 G HN 0.779 nan 8.290 nan 0.000 0.512 116 A N -0.372 122.492 122.820 0.074 0.000 2.540 116 A HA 0.450 4.770 4.320 -0.000 0.000 0.239 116 A C 1.791 179.359 177.584 -0.028 0.000 1.061 116 A CA 0.630 52.649 52.037 -0.030 0.000 0.758 116 A CB 0.212 19.186 19.000 -0.043 0.000 0.991 116 A HN 1.395 nan 8.150 nan 0.000 0.502 117 G N 0.409 109.164 108.800 -0.076 0.000 2.470 117 G HA2 0.151 4.111 3.960 -0.000 0.000 0.220 117 G HA3 0.151 4.111 3.960 -0.000 0.000 0.220 117 G C 0.391 175.261 174.900 -0.049 0.000 1.121 117 G CA 1.419 46.484 45.100 -0.058 0.000 0.766 117 G HN 0.883 nan 8.290 nan 0.000 0.553 118 D N -2.579 117.788 120.400 -0.054 0.000 2.738 118 D HA 0.193 4.833 4.640 -0.000 0.000 0.308 118 D C -0.507 175.794 176.300 0.001 0.000 1.311 118 D CA -0.637 53.347 54.000 -0.027 0.000 0.799 118 D CB 0.223 41.002 40.800 -0.036 0.000 1.332 118 D HN 0.189 nan 8.370 nan 0.000 0.441 119 Q N 0.289 120.099 119.800 0.017 0.000 2.185 119 Q HA 0.697 5.037 4.340 -0.000 0.000 0.225 119 Q C 0.187 176.213 176.000 0.043 0.000 0.983 119 Q CA -0.461 55.369 55.803 0.046 0.000 0.950 119 Q CB 1.568 30.324 28.738 0.030 0.000 1.176 119 Q HN 0.654 nan 8.270 nan 0.000 0.510 120 G N -0.161 108.674 108.800 0.059 0.000 2.351 120 G HA2 0.286 4.246 3.960 -0.000 0.000 0.353 120 G HA3 0.286 4.246 3.960 -0.000 0.000 0.353 120 G C -1.632 173.297 174.900 0.048 0.000 1.358 120 G CA -0.528 44.598 45.100 0.043 0.000 0.995 120 G HN 1.020 nan 8.290 nan 0.000 0.611 121 L N -2.083 119.139 121.223 -0.002 0.000 2.370 121 L HA 1.004 5.344 4.340 -0.000 0.000 0.266 121 L C -0.027 176.776 176.870 -0.113 0.000 1.002 121 L CA -1.325 53.461 54.840 -0.090 0.000 0.818 121 L CB 2.283 44.229 42.059 -0.189 0.000 1.325 121 L HN 0.770 nan 8.230 nan 0.000 0.418 122 M N 1.305 120.799 119.600 -0.177 0.000 2.518 122 M HA 0.564 5.044 4.480 -0.000 0.000 0.300 122 M C -1.631 174.531 176.300 -0.230 0.000 1.175 122 M CA -0.395 54.836 55.300 -0.116 0.000 0.890 122 M CB 1.565 34.181 32.600 0.026 0.000 1.710 122 M HN 0.607 nan 8.290 nan 0.000 0.453 123 F N 0.255 120.234 119.950 0.048 0.000 2.482 123 F HA 0.750 5.277 4.527 -0.000 0.000 0.331 123 F C 0.828 176.711 175.800 0.138 0.000 1.115 123 F CA -0.551 57.487 58.000 0.064 0.000 0.955 123 F CB 2.395 41.420 39.000 0.042 0.000 1.136 123 F HN 0.802 nan 8.300 nan 0.000 0.452 124 G N 2.107 111.096 108.800 0.315 0.000 2.417 124 G HA2 0.535 4.495 3.960 -0.000 0.000 0.334 124 G HA3 0.535 4.495 3.960 -0.000 0.000 0.334 124 G C -2.456 172.505 174.900 0.101 0.000 1.150 124 G CA -0.456 44.768 45.100 0.208 0.000 0.923 124 G HN 0.526 nan 8.290 nan 0.000 0.485 125 Y N -0.198 119.923 120.300 -0.298 0.000 2.552 125 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 125 Y C -0.621 175.116 175.900 -0.271 0.000 1.094 125 Y CA -0.687 57.111 58.100 -0.502 0.000 1.028 125 Y CB 2.136 39.870 38.460 -1.210 0.000 1.321 125 Y HN 0.992 nan 8.280 nan 0.000 0.456 126 A N 2.503 124.806 122.820 -0.861 0.000 2.594 126 A HA 0.773 5.093 4.320 -0.000 0.000 0.295 126 A C -1.367 175.771 177.584 -0.745 0.000 1.071 126 A CA -0.286 51.420 52.037 -0.552 0.000 0.685 126 A CB 1.966 20.800 19.000 -0.277 0.000 1.285 126 A HN 0.789 nan 8.150 nan 0.000 0.405 127 T N -0.004 114.310 114.554 -0.400 0.000 3.012 127 T HA 0.419 4.769 4.350 -0.000 0.000 0.330 127 T C -0.207 174.418 174.700 -0.125 0.000 1.321 127 T CA -0.075 61.855 62.100 -0.283 0.000 1.067 127 T CB 0.862 69.586 68.868 -0.241 0.000 1.235 127 T HN 1.031 nan 8.240 nan 0.000 0.479 128 N N 2.594 121.242 118.700 -0.087 0.000 2.434 128 N HA 0.049 4.789 4.740 -0.000 0.000 0.196 128 N C 1.013 176.518 175.510 -0.008 0.000 1.183 128 N CA 0.146 53.172 53.050 -0.040 0.000 0.849 128 N CB -0.070 38.399 38.487 -0.031 0.000 0.992 128 N HN 0.776 nan 8.380 nan 0.000 0.460 129 E N -0.206 119.990 120.200 -0.006 0.000 2.265 129 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 129 E C -0.173 176.462 176.600 0.059 0.000 0.996 129 E CA 1.097 57.516 56.400 0.031 0.000 0.832 129 E CB 0.181 29.898 29.700 0.028 0.000 0.756 129 E HN 0.626 nan 8.360 nan 0.000 0.491 130 T N -3.700 110.879 114.554 0.041 0.000 2.843 130 T HA 0.142 4.492 4.350 -0.000 0.000 0.302 130 T C 0.050 174.767 174.700 0.029 0.000 1.232 130 T CA -0.752 61.380 62.100 0.052 0.000 1.009 130 T CB 1.359 70.256 68.868 0.049 0.000 1.254 130 T HN -0.280 nan 8.240 nan 0.000 0.504 131 D N 0.819 121.236 120.400 0.028 0.000 2.133 131 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 131 D C 2.057 178.360 176.300 0.005 0.000 0.997 131 D CA 2.001 56.009 54.000 0.013 0.000 0.840 131 D CB -0.497 40.310 40.800 0.011 0.000 0.947 131 D HN 0.648 nan 8.370 nan 0.000 0.452 132 V N -1.175 118.744 119.914 0.008 0.000 3.602 132 V HA 0.066 4.186 4.120 -0.000 0.000 0.289 132 V C 0.393 176.501 176.094 0.024 0.000 1.265 132 V CA -0.190 62.116 62.300 0.010 0.000 1.202 132 V CB -0.840 30.990 31.823 0.011 0.000 1.012 132 V HN 0.080 nan 8.190 nan 0.000 0.431 133 L N -1.637 119.593 121.223 0.011 0.000 3.737 133 L HA -0.180 4.160 4.340 -0.000 0.000 0.418 133 L C 0.120 177.003 176.870 0.022 0.000 1.216 133 L CA 1.341 56.176 54.840 -0.008 0.000 0.915 133 L CB -2.240 39.798 42.059 -0.035 0.000 1.834 133 L HN 0.530 nan 8.230 nan 0.000 0.943 134 M N -0.617 119.025 119.600 0.069 0.000 2.644 134 M HA 0.582 5.062 4.480 -0.000 0.000 0.316 134 M C -1.989 174.383 176.300 0.120 0.000 1.200 134 M CA -2.227 53.166 55.300 0.155 0.000 0.944 134 M CB 1.753 34.466 32.600 0.188 0.000 1.691 134 M HN -0.247 nan 8.290 nan 0.000 0.471 135 P HA 0.195 nan 4.420 nan 0.000 0.272 135 P C -0.190 177.129 177.300 0.031 0.000 1.230 135 P CA 0.001 63.158 63.100 0.096 0.000 0.788 135 P CB 0.430 32.207 31.700 0.128 0.000 0.949 136 A N 3.978 126.764 122.820 -0.056 0.000 1.854 136 A HA -0.003 4.316 4.320 -0.000 0.000 0.214 136 A C -0.556 176.923 177.584 -0.174 0.000 1.192 136 A CA 1.558 53.530 52.037 -0.110 0.000 0.611 136 A CB -2.370 16.535 19.000 -0.159 0.000 0.832 136 A HN 0.426 nan 8.150 nan 0.000 0.442 137 P HA -0.200 nan 4.420 nan 0.000 0.216 137 P C 1.529 178.940 177.300 0.185 0.000 1.157 137 P CA 1.291 64.325 63.100 -0.110 0.000 0.880 137 P CB -0.085 31.693 31.700 0.130 0.000 0.791 138 I N -0.488 120.158 120.570 0.128 0.000 2.315 138 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 138 I C 2.007 178.154 176.117 0.050 0.000 1.117 138 I CA 2.094 63.430 61.300 0.060 0.000 1.404 138 I CB -1.328 36.732 38.000 0.101 0.000 1.071 138 I HN 0.020 nan 8.210 nan 0.000 0.419 139 T N -1.809 112.786 114.554 0.069 0.000 2.720 139 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 139 T C 1.911 176.590 174.700 -0.034 0.000 1.037 139 T CA 1.732 63.833 62.100 0.000 0.000 1.144 139 T CB -0.989 67.759 68.868 -0.201 0.000 0.864 139 T HN 0.373 nan 8.240 nan 0.000 0.444 140 Y N 1.743 122.209 120.300 0.276 0.000 2.337 140 Y HA 0.453 5.003 4.550 -0.000 0.000 0.293 140 Y C 3.023 179.086 175.900 0.271 0.000 1.123 140 Y CA -0.076 58.215 58.100 0.319 0.000 1.201 140 Y CB -0.959 37.799 38.460 0.496 0.000 1.011 140 Y HN 0.324 nan 8.280 nan 0.000 0.545 141 A N -0.324 122.712 122.820 0.360 0.000 1.877 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 141 A C 1.950 179.682 177.584 0.247 0.000 1.186 141 A CA 1.921 54.108 52.037 0.251 0.000 0.620 141 A CB -0.887 18.198 19.000 0.141 0.000 0.822 141 A HN 0.433 nan 8.150 nan 0.000 0.443 142 H N -0.049 119.153 119.070 0.220 0.000 2.319 142 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 142 H C 2.295 177.735 175.328 0.187 0.000 1.092 142 H CA 1.800 57.983 56.048 0.224 0.000 1.302 142 H CB -0.259 29.616 29.762 0.188 0.000 1.373 142 H HN 0.508 nan 8.280 nan 0.000 0.497 143 R N 0.053 120.724 120.500 0.285 0.000 2.127 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 143 R C 2.603 179.007 176.300 0.173 0.000 1.134 143 R CA 0.863 57.071 56.100 0.179 0.000 0.975 143 R CB -0.288 30.132 30.300 0.200 0.000 0.865 143 R HN 0.251 nan 8.270 nan 0.000 0.447 144 L N 0.444 121.803 121.223 0.228 0.000 1.976 144 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 144 L C 2.585 179.562 176.870 0.179 0.000 1.071 144 L CA 1.307 56.265 54.840 0.197 0.000 0.746 144 L CB -0.648 41.542 42.059 0.217 0.000 0.890 144 L HN 0.116 nan 8.230 nan 0.000 0.432 145 V N -3.124 116.931 119.914 0.235 0.000 2.515 145 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 145 V C 2.209 178.455 176.094 0.254 0.000 1.058 145 V CA 1.626 64.085 62.300 0.265 0.000 1.064 145 V CB -0.854 31.174 31.823 0.343 0.000 0.675 145 V HN 0.503 nan 8.190 nan 0.000 0.461 146 Q N 0.379 120.268 119.800 0.148 0.000 2.119 146 Q HA -0.240 4.100 4.340 -0.000 0.000 0.201 146 Q C 2.465 178.403 176.000 -0.103 0.000 0.972 146 Q CA 2.067 57.739 55.803 -0.218 0.000 0.847 146 Q CB -0.089 28.386 28.738 -0.439 0.000 0.903 146 Q HN 0.674 nan 8.270 nan 0.000 0.433 147 R N 0.537 121.027 120.500 -0.017 0.000 2.070 147 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 147 R C 2.229 178.520 176.300 -0.016 0.000 1.137 147 R CA 1.979 58.070 56.100 -0.015 0.000 0.945 147 R CB -0.641 29.672 30.300 0.021 0.000 0.845 147 R HN 0.232 nan 8.270 nan 0.000 0.430 148 Q N 0.253 120.064 119.800 0.018 0.000 2.173 148 Q HA -0.188 4.151 4.340 -0.000 0.000 0.208 148 Q C 1.734 177.716 176.000 -0.028 0.000 0.989 148 Q CA 2.376 58.177 55.803 -0.004 0.000 0.872 148 Q CB -0.338 28.425 28.738 0.042 0.000 0.909 148 Q HN 0.477 nan 8.270 nan 0.000 0.420 149 A N 0.690 123.516 122.820 0.010 0.000 1.968 149 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 149 A C 1.884 179.444 177.584 -0.039 0.000 1.169 149 A CA 1.619 53.659 52.037 0.006 0.000 0.638 149 A CB -0.494 18.562 19.000 0.094 0.000 0.812 149 A HN 0.630 nan 8.150 nan 0.000 0.446 150 E N -0.408 119.758 120.200 -0.056 0.000 2.158 150 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 150 E C 1.602 178.158 176.600 -0.073 0.000 0.982 150 E CA 1.216 57.577 56.400 -0.066 0.000 0.823 150 E CB -0.239 29.416 29.700 -0.074 0.000 0.766 150 E HN 0.226 nan 8.360 nan 0.000 0.468 151 V N 0.512 120.376 119.914 -0.083 0.000 3.041 151 V HA -0.028 4.091 4.120 -0.000 0.000 0.260 151 V C 2.267 178.272 176.094 -0.148 0.000 1.105 151 V CA 1.779 64.015 62.300 -0.107 0.000 1.125 151 V CB -0.429 31.326 31.823 -0.113 0.000 0.730 151 V HN 0.330 nan 8.190 nan 0.000 0.479 152 R N -0.245 120.170 120.500 -0.143 0.000 2.057 152 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 152 R C 2.395 178.623 176.300 -0.119 0.000 1.136 152 R CA 1.356 57.355 56.100 -0.167 0.000 0.968 152 R CB -0.199 30.010 30.300 -0.152 0.000 0.863 152 R HN 0.397 nan 8.270 nan 0.000 0.433 153 K N 1.002 121.351 120.400 -0.085 0.000 2.057 153 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 153 K C 1.651 178.218 176.600 -0.056 0.000 1.049 153 K CA 1.755 58.005 56.287 -0.061 0.000 0.931 153 K CB -0.162 32.312 32.500 -0.043 0.000 0.714 153 K HN 0.333 nan 8.250 nan 0.000 0.440 154 N N -0.149 118.515 118.700 -0.061 0.000 2.550 154 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 154 N C 0.888 176.364 175.510 -0.055 0.000 1.110 154 N CA 1.167 54.186 53.050 -0.052 0.000 0.912 154 N CB 0.102 38.559 38.487 -0.051 0.000 0.968 154 N HN 0.231 nan 8.380 nan 0.000 0.448 155 G N -1.446 107.310 108.800 -0.073 0.000 2.136 155 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 155 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 155 G C 0.856 175.707 174.900 -0.081 0.000 0.989 155 G CA 0.736 45.792 45.100 -0.073 0.000 0.682 155 G HN 0.395 nan 8.290 nan 0.000 0.522 156 T N -0.042 114.453 114.554 -0.099 0.000 2.737 156 T HA 0.124 4.474 4.350 -0.000 0.000 0.265 156 T C 1.255 175.873 174.700 -0.136 0.000 1.038 156 T CA 1.216 63.261 62.100 -0.092 0.000 1.144 156 T CB -0.007 68.807 68.868 -0.090 0.000 0.866 156 T HN 0.352 nan 8.240 nan 0.000 0.434 157 L N 2.405 123.469 121.223 -0.265 0.000 2.445 157 L HA 0.272 4.612 4.340 -0.000 0.000 0.252 157 L C -1.725 174.788 176.870 -0.595 0.000 1.105 157 L CA -1.718 52.788 54.840 -0.557 0.000 0.943 157 L CB 1.665 43.247 42.059 -0.796 0.000 1.277 157 L HN -0.004 nan 8.230 nan 0.000 0.465 158 P HA -0.174 nan 4.420 nan 0.000 0.223 158 P C 1.070 178.313 177.300 -0.096 0.000 1.144 158 P CA 1.243 64.253 63.100 -0.150 0.000 0.783 158 P CB -0.008 31.685 31.700 -0.012 0.000 0.771 159 W N -0.846 120.445 121.300 -0.015 0.000 3.256 159 W HA 0.291 4.950 4.660 -0.001 0.000 0.269 159 W C -0.058 176.460 176.519 -0.001 0.000 1.310 159 W CA -0.586 56.755 57.345 -0.007 0.000 1.673 159 W CB -1.015 28.446 29.460 0.002 0.000 1.115 159 W HN -0.203 nan 8.180 nan 0.000 0.686 160 L N 2.359 123.380 121.223 -0.336 0.000 2.371 160 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 160 L C 0.384 177.171 176.870 -0.139 0.000 1.124 160 L CA -0.223 54.457 54.840 -0.266 0.000 0.816 160 L CB 0.598 42.404 42.059 -0.422 0.000 1.129 160 L HN -0.247 nan 8.230 nan 0.000 0.448 161 R N 2.620 123.047 120.500 -0.122 0.000 2.758 161 R HA 0.342 4.682 4.340 -0.000 0.000 0.265 161 R C -1.686 174.486 176.300 -0.213 0.000 1.016 161 R CA -1.475 54.523 56.100 -0.171 0.000 1.040 161 R CB 1.037 31.244 30.300 -0.155 0.000 1.152 161 R HN 0.208 nan 8.270 nan 0.000 0.503 162 P HA -0.177 nan 4.420 nan 0.000 0.214 162 P C -0.412 176.841 177.300 -0.079 0.000 1.163 162 P CA 1.280 64.211 63.100 -0.282 0.000 0.889 162 P CB 0.021 31.327 31.700 -0.657 0.000 0.790 163 D N -0.124 120.274 120.400 -0.002 0.000 2.472 163 D HA 0.320 4.960 4.640 -0.000 0.000 0.248 163 D C -0.335 176.027 176.300 0.104 0.000 1.174 163 D CA 0.608 54.687 54.000 0.132 0.000 0.883 163 D CB -0.114 40.826 40.800 0.233 0.000 1.149 163 D HN 0.082 nan 8.370 nan 0.000 0.488 164 A N 3.373 126.335 122.820 0.235 0.000 2.599 164 A HA 0.618 4.938 4.320 -0.000 0.000 0.294 164 A C -1.054 176.699 177.584 0.281 0.000 1.055 164 A CA -0.871 51.325 52.037 0.266 0.000 0.683 164 A CB 1.367 20.463 19.000 0.160 0.000 1.278 164 A HN 0.445 nan 8.150 nan 0.000 0.412 165 K N 0.350 120.915 120.400 0.275 0.000 2.502 165 K HA 0.744 5.064 4.320 -0.000 0.000 0.257 165 K C -0.908 175.800 176.600 0.180 0.000 0.938 165 K CA -0.483 55.923 56.287 0.199 0.000 0.819 165 K CB 2.393 35.000 32.500 0.179 0.000 1.333 165 K HN 1.012 nan 8.250 nan 0.000 0.434 166 S N 1.370 117.158 115.700 0.147 0.000 2.536 166 S HA 0.443 4.912 4.470 -0.000 0.000 0.287 166 S C -1.216 173.458 174.600 0.124 0.000 1.101 166 S CA -0.734 57.558 58.200 0.155 0.000 0.950 166 S CB 2.012 65.320 63.200 0.180 0.000 1.056 166 S HN 0.616 nan 8.310 nan 0.000 0.481 167 Q N 1.987 121.864 119.800 0.128 0.000 2.331 167 Q HA 0.732 5.072 4.340 -0.000 0.000 0.272 167 Q C -2.011 174.065 176.000 0.126 0.000 1.062 167 Q CA -0.756 55.108 55.803 0.101 0.000 0.806 167 Q CB 2.131 30.897 28.738 0.047 0.000 1.312 167 Q HN 0.751 nan 8.270 nan 0.000 0.431 168 V N 1.732 121.734 119.914 0.145 0.000 2.888 168 V HA 0.619 4.738 4.120 -0.000 0.000 0.309 168 V C -0.717 175.485 176.094 0.180 0.000 1.114 168 V CA -0.722 61.662 62.300 0.139 0.000 0.940 168 V CB 2.061 34.012 31.823 0.213 0.000 1.021 168 V HN 0.873 nan 8.190 nan 0.000 0.426 169 T N 1.570 116.169 114.554 0.075 0.000 2.840 169 T HA 0.755 5.105 4.350 -0.000 0.000 0.287 169 T C -1.005 173.735 174.700 0.067 0.000 0.991 169 T CA -0.263 61.926 62.100 0.150 0.000 0.964 169 T CB 0.671 69.573 68.868 0.058 0.000 0.954 169 T HN 0.180 nan 8.240 nan 0.000 0.438 170 F N 1.927 121.913 119.950 0.060 0.000 2.378 170 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 170 F C 1.032 176.764 175.800 -0.114 0.000 1.097 170 F CA -0.844 57.091 58.000 -0.108 0.000 1.079 170 F CB 1.329 40.188 39.000 -0.236 0.000 1.240 170 F HN 0.534 nan 8.300 nan 0.000 0.519 171 Q N 0.994 120.718 119.800 -0.127 0.000 2.278 171 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 171 Q C -1.758 174.086 176.000 -0.261 0.000 0.928 171 Q CA -0.395 55.326 55.803 -0.136 0.000 0.932 171 Q CB 1.299 29.944 28.738 -0.154 0.000 1.221 171 Q HN 0.523 nan 8.270 nan 0.000 0.434 172 Y N 1.526 121.651 120.300 -0.293 0.000 2.338 172 Y HA 0.264 4.814 4.550 -0.000 0.000 0.328 172 Y C -0.540 175.227 175.900 -0.222 0.000 0.965 172 Y CA -0.832 57.057 58.100 -0.351 0.000 1.208 172 Y CB 1.426 39.472 38.460 -0.689 0.000 1.132 172 Y HN 0.577 nan 8.280 nan 0.000 0.469 173 D N 1.880 122.294 120.400 0.023 0.000 2.619 173 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 173 D C -0.055 176.288 176.300 0.071 0.000 1.087 173 D CA -0.384 53.648 54.000 0.053 0.000 0.851 173 D CB 1.392 42.199 40.800 0.012 0.000 1.474 173 D HN 0.513 nan 8.370 nan 0.000 0.478 174 D N 2.503 122.952 120.400 0.081 0.000 2.983 174 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 174 D C 1.040 177.390 176.300 0.084 0.000 1.174 174 D CA 2.488 56.528 54.000 0.067 0.000 0.831 174 D CB -1.166 39.661 40.800 0.044 0.000 1.104 174 D HN 1.008 nan 8.370 nan 0.000 0.421 175 G N -1.521 107.362 108.800 0.139 0.000 2.184 175 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 175 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 175 G C 0.400 175.432 174.900 0.220 0.000 0.975 175 G CA 1.006 46.206 45.100 0.166 0.000 0.642 175 G HN 0.496 nan 8.290 nan 0.000 0.536 176 K N -0.389 120.101 120.400 0.151 0.000 2.306 176 K HA 0.765 5.084 4.320 -0.000 0.000 0.236 176 K C 0.340 176.843 176.600 -0.162 0.000 1.013 176 K CA -1.463 54.858 56.287 0.057 0.000 0.857 176 K CB 0.896 33.409 32.500 0.022 0.000 1.214 176 K HN 0.128 nan 8.250 nan 0.000 0.449 177 I N 1.182 121.520 120.570 -0.387 0.000 2.496 177 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 177 I C 1.408 177.268 176.117 -0.429 0.000 1.080 177 I CA 0.010 60.891 61.300 -0.697 0.000 1.404 177 I CB 0.570 38.041 38.000 -0.882 0.000 1.403 177 I HN 0.422 nan 8.210 nan 0.000 0.539 178 V N 2.212 121.883 119.914 -0.406 0.000 3.612 178 V HA 0.792 4.912 4.120 -0.000 0.000 0.268 178 V C 0.665 176.629 176.094 -0.216 0.000 1.365 178 V CA 0.701 62.877 62.300 -0.206 0.000 1.044 178 V CB -0.200 31.553 31.823 -0.116 0.000 0.820 178 V HN 0.958 nan 8.190 nan 0.000 0.444 179 G N 0.126 108.671 108.800 -0.425 0.000 2.323 179 G HA2 0.470 4.429 3.960 -0.000 0.000 0.291 179 G HA3 0.470 4.429 3.960 -0.000 0.000 0.291 179 G C -1.958 172.697 174.900 -0.407 0.000 1.278 179 G CA -0.436 44.474 45.100 -0.316 0.000 0.860 179 G HN 0.289 nan 8.290 nan 0.000 0.504 180 I N 0.571 120.965 120.570 -0.293 0.000 2.478 180 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 180 I C 0.099 176.063 176.117 -0.256 0.000 1.042 180 I CA -0.564 60.496 61.300 -0.399 0.000 1.067 180 I CB 2.136 39.821 38.000 -0.525 0.000 1.233 180 I HN 0.495 nan 8.210 nan 0.000 0.431 181 D N 4.019 124.298 120.400 -0.200 0.000 2.106 181 D HA 0.135 4.774 4.640 -0.000 0.000 0.203 181 D C 0.612 176.809 176.300 -0.172 0.000 0.977 181 D CA 1.265 55.179 54.000 -0.143 0.000 0.844 181 D CB 0.401 41.158 40.800 -0.071 0.000 1.002 181 D HN 0.616 nan 8.370 nan 0.000 0.461 182 A N -0.305 122.445 122.820 -0.118 0.000 2.386 182 A HA 0.650 4.970 4.320 -0.000 0.000 0.311 182 A C -1.226 176.322 177.584 -0.060 0.000 1.068 182 A CA -0.506 51.506 52.037 -0.041 0.000 0.743 182 A CB 1.982 21.136 19.000 0.256 0.000 1.258 182 A HN -0.025 nan 8.150 nan 0.000 0.429 183 V N 2.264 122.128 119.914 -0.084 0.000 2.531 183 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 183 V C -0.746 175.514 176.094 0.277 0.000 1.034 183 V CA -0.411 61.907 62.300 0.030 0.000 0.865 183 V CB 1.775 33.570 31.823 -0.046 0.000 0.995 183 V HN 0.717 nan 8.190 nan 0.000 0.424 184 V N 6.270 126.337 119.914 0.256 0.000 2.540 184 V HA 0.576 4.695 4.120 -0.000 0.000 0.302 184 V C -0.883 175.349 176.094 0.231 0.000 1.035 184 V CA -0.606 61.861 62.300 0.279 0.000 0.873 184 V CB 1.928 33.844 31.823 0.155 0.000 0.992 184 V HN 0.571 nan 8.190 nan 0.000 0.428 185 L N 4.744 126.116 121.223 0.249 0.000 2.504 185 L HA 0.591 4.930 4.340 -0.000 0.000 0.265 185 L C -0.578 176.440 176.870 0.246 0.000 0.975 185 L CA 0.246 55.222 54.840 0.227 0.000 0.864 185 L CB 1.915 44.103 42.059 0.215 0.000 1.212 185 L HN 0.672 nan 8.230 nan 0.000 0.416 186 S N 2.582 118.440 115.700 0.264 0.000 2.449 186 S HA 0.732 5.201 4.470 -0.000 0.000 0.310 186 S C -0.168 174.690 174.600 0.431 0.000 1.096 186 S CA -0.355 58.065 58.200 0.367 0.000 1.095 186 S CB 1.768 65.160 63.200 0.320 0.000 1.007 186 S HN 0.654 nan 8.310 nan 0.000 0.474 187 T N 2.359 117.158 114.554 0.408 0.000 2.952 187 T HA 0.357 4.707 4.350 -0.000 0.000 0.305 187 T C -0.944 173.546 174.700 -0.350 0.000 1.064 187 T CA -0.613 61.547 62.100 0.100 0.000 1.008 187 T CB 1.389 70.314 68.868 0.094 0.000 1.078 187 T HN 0.629 nan 8.240 nan 0.000 0.459 188 Q N 2.451 121.695 119.800 -0.927 0.000 2.421 188 Q HA 0.420 4.760 4.340 -0.000 0.000 0.255 188 Q C -0.470 175.351 176.000 -0.299 0.000 1.013 188 Q CA 0.158 55.268 55.803 -1.155 0.000 0.895 188 Q CB 0.328 28.561 28.738 -0.842 0.000 1.271 188 Q HN 0.901 nan 8.270 nan 0.000 0.460 189 H N -1.806 117.169 119.070 -0.159 0.000 2.942 189 H HA 0.536 5.092 4.556 0.000 0.000 0.316 189 H C -1.223 174.155 175.328 0.083 0.000 1.323 189 H CA -0.669 55.434 56.048 0.093 0.000 1.144 189 H CB 0.721 30.640 29.762 0.260 0.000 1.866 189 H HN 0.583 nan 8.280 nan 0.000 0.545 190 S N -0.493 115.421 115.700 0.357 0.000 2.652 190 S HA 0.144 4.614 4.470 -0.000 0.000 0.270 190 S C 0.539 175.278 174.600 0.232 0.000 1.243 190 S CA -0.687 57.634 58.200 0.202 0.000 0.999 190 S CB 1.094 64.401 63.200 0.180 0.000 0.973 190 S HN 0.738 nan 8.310 nan 0.000 0.544 191 E N 0.551 120.817 120.200 0.110 0.000 2.516 191 E HA -0.044 4.305 4.350 -0.000 0.000 0.199 191 E C 1.059 177.686 176.600 0.045 0.000 1.069 191 E CA 0.318 56.770 56.400 0.087 0.000 0.876 191 E CB -0.029 29.698 29.700 0.046 0.000 0.843 191 E HN 0.646 nan 8.360 nan 0.000 0.530 192 E N -0.065 120.154 120.200 0.031 0.000 2.170 192 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 192 E C 1.396 177.915 176.600 -0.135 0.000 0.981 192 E CA 0.091 56.472 56.400 -0.031 0.000 0.830 192 E CB 0.670 30.367 29.700 -0.004 0.000 0.775 192 E HN 0.252 nan 8.360 nan 0.000 0.470 193 I N 2.611 123.033 120.570 -0.247 0.000 2.607 193 I HA 0.090 4.260 4.170 -0.000 0.000 0.305 193 I C -0.538 175.334 176.117 -0.409 0.000 0.995 193 I CA -0.832 60.183 61.300 -0.475 0.000 1.148 193 I CB 1.430 38.793 38.000 -1.063 0.000 1.323 193 I HN -0.107 nan 8.210 nan 0.000 0.461 194 D N 5.769 125.949 120.400 -0.366 0.000 2.294 194 D HA 0.080 4.720 4.640 -0.000 0.000 0.250 194 D C 0.252 176.373 176.300 -0.297 0.000 1.058 194 D CA -0.488 53.355 54.000 -0.261 0.000 0.950 194 D CB 1.503 42.201 40.800 -0.171 0.000 1.158 194 D HN 0.484 nan 8.370 nan 0.000 0.453 195 Q N 0.250 119.933 119.800 -0.194 0.000 2.014 195 Q HA -0.178 4.162 4.340 -0.000 0.000 0.207 195 Q C 1.762 177.691 176.000 -0.119 0.000 0.993 195 Q CA 1.420 57.136 55.803 -0.144 0.000 0.850 195 Q CB -0.274 28.434 28.738 -0.050 0.000 0.916 195 Q HN 0.449 nan 8.270 nan 0.000 0.417 196 K N 0.531 120.875 120.400 -0.093 0.000 1.987 196 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 196 K C 2.236 178.780 176.600 -0.093 0.000 1.051 196 K CA 1.576 57.819 56.287 -0.074 0.000 0.942 196 K CB -0.760 31.702 32.500 -0.063 0.000 0.722 196 K HN 0.109 nan 8.250 nan 0.000 0.444 197 S N 1.696 117.315 115.700 -0.135 0.000 2.369 197 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 197 S C 2.004 176.517 174.600 -0.145 0.000 1.043 197 S CA 1.747 59.856 58.200 -0.152 0.000 1.074 197 S CB -0.551 62.508 63.200 -0.236 0.000 0.962 197 S HN 0.413 nan 8.310 nan 0.000 0.433 198 L N 1.325 122.390 121.223 -0.264 0.000 1.990 198 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 198 L C 2.557 179.468 176.870 0.068 0.000 1.072 198 L CA 1.746 56.491 54.840 -0.159 0.000 0.755 198 L CB -0.478 41.403 42.059 -0.296 0.000 0.889 198 L HN 0.363 nan 8.230 nan 0.000 0.432 199 Q N -0.545 119.257 119.800 0.004 0.000 2.030 199 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 199 Q C 2.161 178.167 176.000 0.010 0.000 0.986 199 Q CA 2.007 57.827 55.803 0.029 0.000 0.843 199 Q CB -0.281 28.460 28.738 0.006 0.000 0.904 199 Q HN 0.508 nan 8.270 nan 0.000 0.420 200 E N 0.775 120.966 120.200 -0.015 0.000 2.118 200 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 200 E C 1.676 178.280 176.600 0.006 0.000 0.992 200 E CA 1.536 57.919 56.400 -0.028 0.000 0.804 200 E CB -0.221 29.458 29.700 -0.035 0.000 0.741 200 E HN 0.355 nan 8.360 nan 0.000 0.458 201 A N -0.170 122.692 122.820 0.071 0.000 1.929 201 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 201 A C 2.479 180.130 177.584 0.112 0.000 1.176 201 A CA 1.210 53.328 52.037 0.137 0.000 0.628 201 A CB -0.540 18.657 19.000 0.329 0.000 0.816 201 A HN 0.195 nan 8.150 nan 0.000 0.444 202 V N -0.578 119.412 119.914 0.127 0.000 2.407 202 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 202 V C 2.547 178.657 176.094 0.026 0.000 1.055 202 V CA 2.345 64.698 62.300 0.088 0.000 1.049 202 V CB -0.571 31.324 31.823 0.121 0.000 0.662 202 V HN 0.638 nan 8.190 nan 0.000 0.455 203 M N -0.478 119.108 119.600 -0.023 0.000 2.077 203 M HA -0.120 4.359 4.480 -0.000 0.000 0.261 203 M C 2.129 178.385 176.300 -0.073 0.000 1.070 203 M CA 1.781 57.019 55.300 -0.103 0.000 1.125 203 M CB -0.405 32.073 32.600 -0.203 0.000 1.339 203 M HN 0.199 nan 8.290 nan 0.000 0.409 204 E N -0.176 119.995 120.200 -0.048 0.000 2.031 204 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 204 E C 2.118 178.706 176.600 -0.020 0.000 0.994 204 E CA 1.388 57.768 56.400 -0.035 0.000 0.800 204 E CB -0.445 29.243 29.700 -0.020 0.000 0.752 204 E HN 0.461 nan 8.360 nan 0.000 0.447 205 E N -0.097 120.098 120.200 -0.009 0.000 2.122 205 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 205 E C 2.056 178.650 176.600 -0.011 0.000 0.977 205 E CA 0.514 56.906 56.400 -0.015 0.000 0.820 205 E CB 0.183 29.867 29.700 -0.026 0.000 0.770 205 E HN 0.267 nan 8.360 nan 0.000 0.462 206 I N -1.074 119.498 120.570 0.004 0.000 3.194 206 I HA 0.071 4.240 4.170 -0.000 0.000 0.271 206 I C 1.863 178.011 176.117 0.051 0.000 1.150 206 I CA 0.234 61.549 61.300 0.026 0.000 1.440 206 I CB 0.059 38.082 38.000 0.039 0.000 1.276 206 I HN -0.031 nan 8.210 nan 0.000 0.457 207 I N 1.120 121.718 120.570 0.046 0.000 2.270 207 I HA -0.132 4.038 4.170 -0.000 0.000 0.239 207 I C 2.449 178.593 176.117 0.044 0.000 1.080 207 I CA 1.058 62.401 61.300 0.073 0.000 1.383 207 I CB -0.213 37.840 38.000 0.088 0.000 1.097 207 I HN 0.043 nan 8.210 nan 0.000 0.420 208 K N 0.976 121.370 120.400 -0.009 0.000 2.074 208 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 208 K C -0.750 175.844 176.600 -0.010 0.000 1.048 208 K CA 1.827 58.101 56.287 -0.023 0.000 0.926 208 K CB -1.033 31.435 32.500 -0.054 0.000 0.713 208 K HN 0.262 nan 8.250 nan 0.000 0.444 209 P HA -0.061 nan 4.420 nan 0.000 0.229 209 P C 0.706 178.018 177.300 0.022 0.000 1.160 209 P CA 0.883 63.984 63.100 0.001 0.000 0.777 209 P CB 0.257 31.956 31.700 -0.001 0.000 0.814 210 I N -1.904 118.696 120.570 0.049 0.000 3.172 210 I HA 0.069 4.239 4.170 -0.000 0.000 0.278 210 I C 0.583 176.756 176.117 0.092 0.000 1.174 210 I CA 0.226 61.585 61.300 0.099 0.000 1.445 210 I CB -0.325 37.762 38.000 0.144 0.000 1.175 210 I HN -0.097 nan 8.210 nan 0.000 0.447 211 L N 2.920 124.167 121.223 0.040 0.000 2.290 211 L HA 0.300 4.639 4.340 -0.000 0.000 0.284 211 L C -2.076 174.705 176.870 -0.148 0.000 1.078 211 L CA -1.856 52.952 54.840 -0.054 0.000 0.815 211 L CB -0.337 41.732 42.059 0.016 0.000 1.162 211 L HN -0.117 nan 8.230 nan 0.000 0.435 212 P HA 0.029 nan 4.420 nan 0.000 0.262 212 P C 0.301 177.405 177.300 -0.325 0.000 1.199 212 P CA 0.042 62.859 63.100 -0.472 0.000 0.763 212 P CB 0.623 31.677 31.700 -1.077 0.000 0.790 213 A N 4.222 126.916 122.820 -0.211 0.000 2.084 213 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 213 A C 1.796 179.314 177.584 -0.111 0.000 1.161 213 A CA 1.693 53.659 52.037 -0.118 0.000 0.653 213 A CB -0.793 18.154 19.000 -0.089 0.000 0.802 213 A HN 0.566 nan 8.150 nan 0.000 0.457 214 E N -0.949 119.126 120.200 -0.209 0.000 2.077 214 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 214 E C 1.485 178.115 176.600 0.050 0.000 0.989 214 E CA 1.332 57.656 56.400 -0.127 0.000 0.800 214 E CB -0.245 29.322 29.700 -0.222 0.000 0.746 214 E HN 0.860 nan 8.360 nan 0.000 0.452 215 W N 0.845 122.092 121.300 -0.089 0.000 2.937 215 W HA 0.172 4.832 4.660 -0.000 0.000 0.245 215 W C -0.009 176.431 176.519 -0.132 0.000 1.306 215 W CA 0.072 57.340 57.345 -0.128 0.000 1.470 215 W CB -0.602 28.739 29.460 -0.197 0.000 1.132 215 W HN 0.009 nan 8.180 nan 0.000 0.675 216 L N 1.655 122.941 121.223 0.104 0.000 2.264 216 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 216 L C 0.835 177.741 176.870 0.060 0.000 1.044 216 L CA 0.001 54.886 54.840 0.075 0.000 0.807 216 L CB 1.072 43.197 42.059 0.111 0.000 1.192 216 L HN -0.255 nan 8.230 nan 0.000 0.425 217 T N -1.848 112.731 114.554 0.041 0.000 2.864 217 T HA 0.217 4.567 4.350 -0.000 0.000 0.289 217 T C 0.784 175.506 174.700 0.037 0.000 1.082 217 T CA -0.592 61.527 62.100 0.032 0.000 1.009 217 T CB 1.692 70.568 68.868 0.013 0.000 1.234 217 T HN 0.263 nan 8.240 nan 0.000 0.526 218 S N -0.246 115.471 115.700 0.028 0.000 2.500 218 S HA 0.030 4.500 4.470 -0.000 0.000 0.239 218 S C 2.043 176.648 174.600 0.009 0.000 0.989 218 S CA 1.021 59.238 58.200 0.029 0.000 0.951 218 S CB -0.923 62.286 63.200 0.016 0.000 0.759 218 S HN 0.812 nan 8.310 nan 0.000 0.523 219 A N 0.808 123.622 122.820 -0.011 0.000 1.874 219 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 219 A C 1.295 178.829 177.584 -0.084 0.000 1.189 219 A CA 0.627 52.642 52.037 -0.037 0.000 0.615 219 A CB -0.975 18.003 19.000 -0.037 0.000 0.830 219 A HN 0.413 nan 8.150 nan 0.000 0.443 220 T N 2.442 116.922 114.554 -0.124 0.000 2.872 220 T HA 0.150 4.499 4.350 -0.000 0.000 0.292 220 T C -0.075 174.384 174.700 -0.401 0.000 1.036 220 T CA 0.759 62.680 62.100 -0.299 0.000 1.136 220 T CB -0.123 68.509 68.868 -0.394 0.000 1.052 220 T HN 0.496 nan 8.240 nan 0.000 0.512 221 K N 2.314 122.403 120.400 -0.517 0.000 2.244 221 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 221 K C -1.186 174.882 176.600 -0.885 0.000 0.951 221 K CA -0.695 55.259 56.287 -0.556 0.000 0.826 221 K CB 1.422 33.678 32.500 -0.407 0.000 1.108 221 K HN 0.349 nan 8.250 nan 0.000 0.433 222 F N 2.090 121.726 119.950 -0.523 0.000 2.427 222 F HA 0.401 4.928 4.527 -0.000 0.000 0.346 222 F C -0.498 174.972 175.800 -0.549 0.000 1.120 222 F CA -0.927 56.844 58.000 -0.382 0.000 1.033 222 F CB 0.946 39.849 39.000 -0.163 0.000 1.126 222 F HN 0.369 nan 8.300 nan 0.000 0.462 223 F N 4.627 124.681 119.950 0.174 0.000 2.366 223 F HA 0.505 5.032 4.527 -0.000 0.000 0.366 223 F C -0.237 175.651 175.800 0.147 0.000 1.096 223 F CA -0.721 57.353 58.000 0.125 0.000 1.060 223 F CB 0.823 39.866 39.000 0.071 0.000 1.282 223 F HN 0.195 nan 8.300 nan 0.000 0.450 224 I N 3.722 124.450 120.570 0.263 0.000 2.382 224 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 224 I C -0.391 175.852 176.117 0.210 0.000 1.007 224 I CA -0.880 60.553 61.300 0.222 0.000 1.142 224 I CB 1.174 39.271 38.000 0.162 0.000 1.289 224 I HN 0.528 nan 8.210 nan 0.000 0.453 225 N N 5.305 124.150 118.700 0.243 0.000 2.705 225 N HA -0.162 4.577 4.740 -0.000 0.000 0.255 225 N C -1.938 173.685 175.510 0.189 0.000 1.008 225 N CA 0.221 53.424 53.050 0.255 0.000 0.742 225 N CB -0.992 37.676 38.487 0.301 0.000 0.906 225 N HN 0.433 nan 8.380 nan 0.000 0.541 226 P HA -0.255 nan 4.420 nan 0.000 0.217 226 P C 1.633 178.992 177.300 0.098 0.000 1.158 226 P CA 2.264 65.449 63.100 0.141 0.000 0.887 226 P CB -0.127 31.655 31.700 0.137 0.000 0.792 227 T N -4.282 110.315 114.554 0.071 0.000 2.996 227 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 227 T C 1.625 176.370 174.700 0.075 0.000 1.126 227 T CA 1.442 63.573 62.100 0.051 0.000 1.103 227 T CB -1.319 67.560 68.868 0.018 0.000 0.870 227 T HN 0.334 nan 8.240 nan 0.000 0.528 228 G N 0.941 109.805 108.800 0.106 0.000 2.199 228 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 228 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 228 G C 0.135 175.123 174.900 0.147 0.000 0.982 228 G CA 0.218 45.383 45.100 0.108 0.000 0.632 228 G HN 0.968 nan 8.290 nan 0.000 0.529 229 R N -1.286 119.325 120.500 0.186 0.000 2.572 229 R HA 0.570 4.909 4.340 -0.000 0.000 0.273 229 R C -1.941 174.538 176.300 0.298 0.000 1.168 229 R CA -0.893 55.362 56.100 0.258 0.000 1.021 229 R CB 0.529 30.930 30.300 0.167 0.000 1.249 229 R HN 0.426 nan 8.270 nan 0.000 0.423 230 F N 6.374 126.403 119.950 0.132 0.000 2.872 230 F HA 0.338 4.865 4.527 -0.001 0.000 0.365 230 F C -0.946 174.641 175.800 -0.354 0.000 1.296 230 F CA -0.853 57.138 58.000 -0.015 0.000 1.199 230 F CB 1.034 40.097 39.000 0.106 0.000 1.687 230 F HN 0.337 nan 8.300 nan 0.000 0.604 231 V N 3.300 123.167 119.914 -0.079 0.000 3.263 231 V HA 0.196 4.316 4.120 -0.000 0.000 0.248 231 V C 0.935 177.010 176.094 -0.032 0.000 1.145 231 V CA 0.756 62.892 62.300 -0.273 0.000 1.107 231 V CB 0.282 32.019 31.823 -0.144 0.000 0.797 231 V HN 0.337 nan 8.190 nan 0.000 0.467 232 I N 1.003 121.650 120.570 0.128 0.000 2.312 232 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 232 I C 0.624 176.921 176.117 0.301 0.000 1.008 232 I CA 0.221 61.614 61.300 0.155 0.000 1.226 232 I CB 1.128 39.194 38.000 0.110 0.000 1.371 232 I HN 0.211 nan 8.210 nan 0.000 0.468 233 G N 3.078 112.037 108.800 0.265 0.000 2.947 233 G HA2 0.718 4.678 3.960 -0.000 0.000 0.293 233 G HA3 0.718 4.678 3.960 -0.000 0.000 0.293 233 G C -0.204 174.798 174.900 0.169 0.000 1.243 233 G CA -0.304 45.015 45.100 0.365 0.000 0.802 233 G HN 0.931 nan 8.290 nan 0.000 0.560 234 G N -0.404 108.479 108.800 0.138 0.000 2.692 234 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.248 234 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.248 234 G C -1.273 173.505 174.900 -0.203 0.000 1.340 234 G CA 0.322 45.345 45.100 -0.128 0.000 0.896 234 G HN 0.678 nan 8.290 nan 0.000 0.570 235 P HA -0.102 nan 4.420 nan 0.000 0.222 235 P C 1.957 179.218 177.300 -0.065 0.000 1.142 235 P CA 2.008 64.974 63.100 -0.223 0.000 0.788 235 P CB -0.039 31.491 31.700 -0.283 0.000 0.767 236 M N -1.227 118.364 119.600 -0.016 0.000 2.200 236 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 236 M C 1.792 178.098 176.300 0.011 0.000 1.066 236 M CA 2.211 57.527 55.300 0.027 0.000 1.127 236 M CB -0.521 32.112 32.600 0.054 0.000 1.379 236 M HN -0.100 nan 8.290 nan 0.000 0.420 237 G N -0.648 108.157 108.800 0.008 0.000 2.744 237 G HA2 0.002 3.961 3.960 -0.000 0.000 0.211 237 G HA3 0.002 3.961 3.960 -0.000 0.000 0.211 237 G C -0.733 174.142 174.900 -0.043 0.000 1.146 237 G CA 0.130 45.232 45.100 0.004 0.000 0.787 237 G HN 0.481 nan 8.290 nan 0.000 0.534 238 D N -1.392 118.961 120.400 -0.078 0.000 2.871 238 D HA 0.161 4.800 4.640 -0.000 0.000 0.209 238 D C -0.784 175.416 176.300 -0.167 0.000 1.292 238 D CA -0.648 53.282 54.000 -0.117 0.000 0.869 238 D CB 0.949 41.664 40.800 -0.141 0.000 1.663 238 D HN -0.024 nan 8.370 nan 0.000 0.557 239 C N 3.493 122.697 119.300 -0.160 0.000 2.633 239 C HA 0.652 5.112 4.460 -0.000 0.000 0.415 239 C C 1.069 175.892 174.990 -0.279 0.000 1.393 239 C CA 0.253 59.128 59.018 -0.238 0.000 1.700 239 C CB -1.387 26.206 27.740 -0.246 0.000 2.541 239 C HN 0.549 nan 8.230 nan 0.000 0.603 240 G N 6.306 114.909 108.800 -0.328 0.000 2.343 240 G HA2 0.594 4.554 3.960 -0.000 0.000 0.319 240 G HA3 0.594 4.554 3.960 -0.000 0.000 0.319 240 G C -1.207 173.525 174.900 -0.280 0.000 1.126 240 G CA -0.282 44.661 45.100 -0.262 0.000 0.889 240 G HN 0.620 nan 8.290 nan 0.000 0.457 241 L N 0.883 122.010 121.223 -0.160 0.000 2.371 241 L HA 0.609 4.949 4.340 -0.000 0.000 0.262 241 L C 0.520 177.372 176.870 -0.029 0.000 1.006 241 L CA -0.582 54.195 54.840 -0.104 0.000 0.818 241 L CB 2.233 44.240 42.059 -0.086 0.000 1.354 241 L HN 0.494 nan 8.230 nan 0.000 0.415 242 T N 1.473 116.029 114.554 0.003 0.000 2.907 242 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 242 T C 0.636 175.333 174.700 -0.005 0.000 1.017 242 T CA 0.664 62.770 62.100 0.010 0.000 1.118 242 T CB 0.580 69.462 68.868 0.024 0.000 0.948 242 T HN 1.043 nan 8.240 nan 0.000 0.531 243 G N 2.533 111.325 108.800 -0.013 0.000 2.273 243 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 243 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 243 G C 0.692 175.550 174.900 -0.071 0.000 1.047 243 G CA -0.273 44.795 45.100 -0.052 0.000 0.869 243 G HN 0.624 nan 8.290 nan 0.000 0.502 244 R N -1.070 119.398 120.500 -0.053 0.000 2.543 244 R HA 0.214 4.554 4.340 -0.000 0.000 0.323 244 R C 0.964 177.222 176.300 -0.071 0.000 1.002 244 R CA -0.118 55.946 56.100 -0.059 0.000 1.106 244 R CB 0.601 30.883 30.300 -0.030 0.000 1.280 244 R HN 0.200 nan 8.270 nan 0.000 0.549 245 K N 0.679 121.031 120.400 -0.080 0.000 2.646 245 K HA 0.347 4.667 4.320 -0.000 0.000 0.206 245 K C 1.254 177.793 176.600 -0.101 0.000 1.069 245 K CA -0.157 56.080 56.287 -0.082 0.000 1.067 245 K CB -0.039 32.425 32.500 -0.060 0.000 0.807 245 K HN -0.030 nan 8.250 nan 0.000 0.482 246 I N 0.578 121.041 120.570 -0.178 0.000 2.121 246 I HA -0.414 3.756 4.170 -0.000 0.000 0.243 246 I C 1.286 177.314 176.117 -0.148 0.000 1.047 246 I CA 1.384 62.514 61.300 -0.284 0.000 1.308 246 I CB -0.018 37.681 38.000 -0.501 0.000 1.015 246 I HN 0.255 nan 8.210 nan 0.000 0.410 247 I N 0.034 120.541 120.570 -0.104 0.000 2.233 247 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 247 I C 2.670 178.833 176.117 0.078 0.000 1.093 247 I CA 1.616 62.938 61.300 0.038 0.000 1.380 247 I CB -1.407 36.597 38.000 0.007 0.000 1.067 247 I HN 0.261 nan 8.210 nan 0.000 0.413 248 V N -0.115 119.820 119.914 0.036 0.000 2.759 248 V HA -0.180 3.939 4.120 -0.000 0.000 0.256 248 V C 1.888 178.097 176.094 0.192 0.000 1.080 248 V CA 1.888 64.227 62.300 0.065 0.000 1.101 248 V CB -0.606 31.232 31.823 0.024 0.000 0.698 248 V HN 0.210 nan 8.190 nan 0.000 0.477 249 D N 0.842 121.328 120.400 0.143 0.000 2.269 249 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 249 D C 2.039 178.430 176.300 0.153 0.000 0.963 249 D CA 1.810 55.946 54.000 0.228 0.000 0.864 249 D CB 0.197 41.032 40.800 0.058 0.000 0.936 249 D HN 0.827 nan 8.370 nan 0.000 0.505 250 T N -2.382 112.223 114.554 0.084 0.000 3.610 250 T HA 0.043 4.393 4.350 -0.000 0.000 0.209 250 T C 1.129 175.759 174.700 -0.116 0.000 0.889 250 T CA -0.049 62.030 62.100 -0.035 0.000 1.469 250 T CB -0.301 68.635 68.868 0.114 0.000 1.557 250 T HN -0.015 nan 8.240 nan 0.000 0.431 251 Y N 0.945 121.472 120.300 0.379 0.000 2.707 251 Y HA 0.586 5.136 4.550 -0.000 0.000 0.249 251 Y C 1.677 177.698 175.900 0.202 0.000 1.166 251 Y CA -0.586 57.696 58.100 0.303 0.000 1.184 251 Y CB 0.512 39.117 38.460 0.241 0.000 1.240 251 Y HN 0.737 nan 8.280 nan 0.000 0.547 252 G N 0.327 109.285 108.800 0.264 0.000 2.168 252 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.263 252 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.263 252 G C 1.254 176.301 174.900 0.244 0.000 0.977 252 G CA 0.576 45.801 45.100 0.209 0.000 0.659 252 G HN 1.294 nan 8.290 nan 0.000 0.533 253 G N -1.839 107.111 108.800 0.250 0.000 2.176 253 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.232 253 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.232 253 G C 1.039 176.150 174.900 0.353 0.000 0.986 253 G CA 1.368 46.597 45.100 0.215 0.000 0.643 253 G HN 1.370 nan 8.290 nan 0.000 0.522 254 M N 1.251 121.051 119.600 0.333 0.000 2.123 254 M HA 0.603 5.083 4.480 -0.000 0.000 0.263 254 M C 1.808 177.872 176.300 -0.394 0.000 1.069 254 M CA 2.521 57.755 55.300 -0.110 0.000 1.133 254 M CB -0.464 31.951 32.600 -0.308 0.000 1.356 254 M HN 0.962 nan 8.290 nan 0.000 0.415 255 A N -0.544 121.976 122.820 -0.500 0.000 2.378 255 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 255 A C -0.007 177.353 177.584 -0.372 0.000 1.250 255 A CA -0.651 50.913 52.037 -0.789 0.000 0.915 255 A CB 0.378 18.617 19.000 -1.267 0.000 1.402 255 A HN 0.398 nan 8.150 nan 0.000 0.502 256 R N -1.618 118.576 120.500 -0.508 0.000 2.608 256 R HA 0.614 4.954 4.340 -0.000 0.000 0.255 256 R C -0.871 175.364 176.300 -0.109 0.000 1.086 256 R CA -0.150 55.634 56.100 -0.526 0.000 1.125 256 R CB 0.852 30.331 30.300 -1.368 0.000 1.193 256 R HN 0.883 nan 8.270 nan 0.000 0.553 257 H N -1.740 117.385 119.070 0.091 0.000 2.974 257 H HA 0.287 4.843 4.556 -0.000 0.000 0.366 257 H C 0.235 175.814 175.328 0.418 0.000 1.155 257 H CA -0.321 55.943 56.048 0.360 0.000 1.186 257 H CB 2.017 31.875 29.762 0.160 0.000 1.799 257 H HN 0.702 nan 8.280 nan 0.000 0.541 258 G N 1.112 110.264 108.800 0.587 0.000 2.662 258 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 258 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 258 G C 0.963 176.022 174.900 0.266 0.000 1.141 258 G CA 0.358 45.651 45.100 0.321 0.000 0.797 258 G HN 1.131 nan 8.290 nan 0.000 0.531 259 G N -1.489 107.544 108.800 0.388 0.000 2.159 259 G HA2 0.127 4.087 3.960 -0.000 0.000 0.170 259 G HA3 0.127 4.087 3.960 -0.000 0.000 0.170 259 G C 0.445 175.370 174.900 0.042 0.000 1.007 259 G CA 0.054 45.199 45.100 0.075 0.000 0.672 259 G HN 1.027 nan 8.290 nan 0.000 0.507 260 G N 0.103 108.984 108.800 0.134 0.000 2.335 260 G HA2 0.818 4.778 3.960 -0.000 0.000 0.316 260 G HA3 0.818 4.778 3.960 -0.000 0.000 0.316 260 G C 0.350 175.212 174.900 -0.065 0.000 1.129 260 G CA 0.736 45.857 45.100 0.035 0.000 0.899 260 G HN 1.328 nan 8.290 nan 0.000 0.448 261 A N 1.706 124.452 122.820 -0.123 0.000 2.296 261 A HA 0.744 5.064 4.320 -0.000 0.000 0.264 261 A C 0.274 177.796 177.584 -0.104 0.000 1.097 261 A CA -0.258 51.642 52.037 -0.228 0.000 0.811 261 A CB 0.497 19.424 19.000 -0.121 0.000 1.072 261 A HN 0.542 nan 8.150 nan 0.000 0.495 262 F N -0.044 119.806 119.950 -0.166 0.000 2.482 262 F HA 0.148 4.675 4.527 -0.000 0.000 0.278 262 F C 1.632 177.360 175.800 -0.120 0.000 0.969 262 F CA 0.033 57.892 58.000 -0.234 0.000 1.223 262 F CB -1.270 37.483 39.000 -0.412 0.000 1.140 262 F HN 0.364 nan 8.300 nan 0.000 0.672 263 S N 0.252 116.079 115.700 0.212 0.000 2.558 263 S HA 0.339 4.809 4.470 -0.000 0.000 0.293 263 S C 1.303 175.926 174.600 0.038 0.000 1.292 263 S CA 0.835 59.113 58.200 0.130 0.000 1.063 263 S CB 0.051 63.337 63.200 0.143 0.000 0.831 263 S HN 0.807 nan 8.310 nan 0.000 0.499 264 G N 2.155 110.962 108.800 0.011 0.000 2.213 264 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 264 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 264 G C -0.271 174.595 174.900 -0.057 0.000 0.991 264 G CA 0.040 45.133 45.100 -0.012 0.000 0.629 264 G HN 0.684 nan 8.290 nan 0.000 0.517 265 K N 1.324 121.658 120.400 -0.110 0.000 2.259 265 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 265 K C -0.513 175.936 176.600 -0.252 0.000 0.936 265 K CA -0.473 55.722 56.287 -0.153 0.000 0.810 265 K CB 1.917 34.329 32.500 -0.147 0.000 1.143 265 K HN 0.341 nan 8.250 nan 0.000 0.427 266 D N 0.995 121.273 120.400 -0.205 0.000 2.371 266 D HA 0.072 4.712 4.640 -0.000 0.000 0.242 266 D C -1.832 174.299 176.300 -0.281 0.000 1.218 266 D CA -1.573 52.292 54.000 -0.224 0.000 0.945 266 D CB 0.394 41.119 40.800 -0.125 0.000 1.137 266 D HN 0.143 nan 8.370 nan 0.000 0.464 267 P HA -0.153 nan 4.420 nan 0.000 0.221 267 P C 1.159 178.289 177.300 -0.283 0.000 1.145 267 P CA 1.329 64.263 63.100 -0.277 0.000 0.795 267 P CB -0.151 31.454 31.700 -0.158 0.000 0.775 268 S N -1.775 113.782 115.700 -0.239 0.000 2.595 268 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 268 S C 0.799 175.280 174.600 -0.199 0.000 0.974 268 S CA 0.478 58.542 58.200 -0.226 0.000 0.942 268 S CB -0.837 62.303 63.200 -0.100 0.000 0.766 268 S HN -0.009 nan 8.310 nan 0.000 0.536 269 K N 2.243 122.508 120.400 -0.225 0.000 2.266 269 K HA 0.338 4.658 4.320 -0.000 0.000 0.274 269 K C 1.044 177.475 176.600 -0.280 0.000 1.090 269 K CA -0.091 56.067 56.287 -0.215 0.000 0.925 269 K CB 1.228 33.614 32.500 -0.190 0.000 1.225 269 K HN 0.142 nan 8.250 nan 0.000 0.458 270 V N -0.426 119.298 119.914 -0.317 0.000 2.660 270 V HA -0.301 3.819 4.120 -0.000 0.000 0.257 270 V C 1.288 177.215 176.094 -0.278 0.000 1.088 270 V CA 1.618 63.670 62.300 -0.414 0.000 1.106 270 V CB -0.343 31.067 31.823 -0.687 0.000 0.686 270 V HN 0.579 nan 8.190 nan 0.000 0.481 271 D N 0.529 120.816 120.400 -0.188 0.000 2.133 271 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 271 D C 2.311 178.560 176.300 -0.084 0.000 0.997 271 D CA 2.188 56.141 54.000 -0.078 0.000 0.840 271 D CB -0.090 40.684 40.800 -0.044 0.000 0.947 271 D HN 0.622 nan 8.370 nan 0.000 0.452 272 R N 0.121 120.430 120.500 -0.317 0.000 2.103 272 R HA -0.024 4.315 4.340 -0.000 0.000 0.212 272 R C 2.341 177.957 176.300 -1.140 0.000 1.107 272 R CA 1.204 56.824 56.100 -0.800 0.000 1.025 272 R CB 0.034 29.863 30.300 -0.786 0.000 0.929 272 R HN 0.127 nan 8.270 nan 0.000 0.456 273 S N 0.523 115.804 115.700 -0.699 0.000 2.368 273 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 273 S C 2.181 176.589 174.600 -0.320 0.000 1.029 273 S CA 0.816 58.713 58.200 -0.505 0.000 0.988 273 S CB -0.273 62.717 63.200 -0.350 0.000 0.838 273 S HN 0.418 nan 8.310 nan 0.000 0.462 274 A N 1.862 124.523 122.820 -0.266 0.000 2.014 274 A HA 0.436 4.756 4.320 -0.000 0.000 0.218 274 A C 2.417 179.983 177.584 -0.030 0.000 1.163 274 A CA 1.381 53.370 52.037 -0.079 0.000 0.652 274 A CB -1.234 17.759 19.000 -0.012 0.000 0.808 274 A HN 0.751 nan 8.150 nan 0.000 0.449 275 A N -0.705 122.045 122.820 -0.117 0.000 1.855 275 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 275 A C 2.070 179.706 177.584 0.086 0.000 1.191 275 A CA 1.506 53.558 52.037 0.025 0.000 0.613 275 A CB -0.870 18.169 19.000 0.066 0.000 0.829 275 A HN 0.489 nan 8.150 nan 0.000 0.442 276 Y N -0.061 120.070 120.300 -0.282 0.000 2.114 276 Y HA -0.175 4.374 4.550 -0.000 0.000 0.282 276 Y C 3.038 178.892 175.900 -0.077 0.000 1.165 276 Y CA 0.435 58.303 58.100 -0.386 0.000 1.148 276 Y CB -1.423 36.514 38.460 -0.872 0.000 0.972 276 Y HN 0.345 nan 8.280 nan 0.000 0.504 277 A N -0.099 122.783 122.820 0.103 0.000 2.024 277 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 277 A C 2.492 180.142 177.584 0.111 0.000 1.164 277 A CA 1.823 53.933 52.037 0.122 0.000 0.643 277 A CB -0.986 18.058 19.000 0.074 0.000 0.806 277 A HN 0.392 nan 8.150 nan 0.000 0.451 278 A N 0.103 122.972 122.820 0.083 0.000 1.970 278 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 278 A C 2.137 179.739 177.584 0.031 0.000 1.170 278 A CA 1.544 53.608 52.037 0.045 0.000 0.645 278 A CB -0.354 18.698 19.000 0.086 0.000 0.816 278 A HN 0.609 nan 8.150 nan 0.000 0.447 279 R N -1.874 118.652 120.500 0.044 0.000 2.115 279 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 279 R C 1.906 178.233 176.300 0.045 0.000 1.100 279 R CA 1.694 57.761 56.100 -0.056 0.000 0.980 279 R CB -0.772 29.261 30.300 -0.446 0.000 0.875 279 R HN 0.460 nan 8.270 nan 0.000 0.445 280 Y N 0.933 121.234 120.300 0.002 0.000 2.128 280 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 280 Y C 2.127 177.946 175.900 -0.135 0.000 1.154 280 Y CA 2.012 60.119 58.100 0.011 0.000 1.149 280 Y CB -0.471 38.029 38.460 0.067 0.000 0.976 280 Y HN 0.030 nan 8.280 nan 0.000 0.505 281 V N -0.001 119.672 119.914 -0.402 0.000 2.407 281 V HA -0.027 4.092 4.120 -0.000 0.000 0.245 281 V C 2.257 178.166 176.094 -0.309 0.000 1.041 281 V CA 1.748 63.631 62.300 -0.694 0.000 1.040 281 V CB -1.367 29.823 31.823 -1.055 0.000 0.671 281 V HN 0.428 nan 8.190 nan 0.000 0.455 282 A N 0.375 123.075 122.820 -0.199 0.000 1.865 282 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 282 A C 2.421 179.916 177.584 -0.148 0.000 1.191 282 A CA 2.510 54.461 52.037 -0.144 0.000 0.623 282 A CB -0.874 18.057 19.000 -0.116 0.000 0.826 282 A HN 0.617 nan 8.150 nan 0.000 0.444 283 K N -0.674 119.646 120.400 -0.133 0.000 2.009 283 K HA -0.176 4.143 4.320 -0.000 0.000 0.210 283 K C 1.923 178.451 176.600 -0.121 0.000 1.049 283 K CA 1.505 57.727 56.287 -0.107 0.000 0.929 283 K CB -0.282 32.188 32.500 -0.051 0.000 0.714 283 K HN 0.472 nan 8.250 nan 0.000 0.440 284 N N 0.890 119.486 118.700 -0.174 0.000 2.205 284 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 284 N C 1.894 177.340 175.510 -0.107 0.000 1.015 284 N CA 1.098 54.051 53.050 -0.162 0.000 0.862 284 N CB -0.100 38.240 38.487 -0.245 0.000 0.986 284 N HN 0.249 nan 8.380 nan 0.000 0.429 285 I N 0.246 120.757 120.570 -0.098 0.000 2.202 285 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 285 I C 2.175 178.246 176.117 -0.076 0.000 1.091 285 I CA 0.668 61.923 61.300 -0.074 0.000 1.368 285 I CB -0.108 37.854 38.000 -0.063 0.000 1.058 285 I HN -0.109 nan 8.210 nan 0.000 0.410 286 V N 0.888 120.751 119.914 -0.086 0.000 2.358 286 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 286 V C 2.673 178.729 176.094 -0.065 0.000 1.047 286 V CA 1.938 64.192 62.300 -0.077 0.000 1.035 286 V CB -0.921 30.844 31.823 -0.097 0.000 0.658 286 V HN 0.486 nan 8.190 nan 0.000 0.452 287 A N 0.091 122.871 122.820 -0.068 0.000 1.933 287 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 287 A C 2.325 179.876 177.584 -0.056 0.000 1.175 287 A CA 1.927 53.931 52.037 -0.055 0.000 0.628 287 A CB -0.727 18.240 19.000 -0.055 0.000 0.814 287 A HN 0.599 nan 8.150 nan 0.000 0.444 288 A N -1.655 121.123 122.820 -0.070 0.000 2.216 288 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 288 A C 1.974 179.522 177.584 -0.059 0.000 1.160 288 A CA 1.414 53.406 52.037 -0.076 0.000 0.725 288 A CB -1.158 17.779 19.000 -0.106 0.000 0.784 288 A HN 1.970 nan 8.150 nan 0.000 0.472 289 G N -1.376 107.394 108.800 -0.051 0.000 2.153 289 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 289 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 289 G C 0.644 175.523 174.900 -0.036 0.000 0.994 289 G CA 0.552 45.629 45.100 -0.039 0.000 0.698 289 G HN 0.533 nan 8.290 nan 0.000 0.521 290 L N -0.446 120.751 121.223 -0.044 0.000 2.552 290 L HA 0.537 4.877 4.340 -0.000 0.000 0.227 290 L C 1.378 178.231 176.870 -0.028 0.000 1.146 290 L CA 1.031 55.849 54.840 -0.037 0.000 0.858 290 L CB -0.122 41.910 42.059 -0.045 0.000 0.969 290 L HN 0.776 nan 8.230 nan 0.000 0.451 291 A N -1.529 121.274 122.820 -0.028 0.000 2.590 291 A HA 0.323 4.643 4.320 -0.000 0.000 0.294 291 A C -0.608 176.964 177.584 -0.021 0.000 1.046 291 A CA -0.635 51.393 52.037 -0.016 0.000 0.684 291 A CB 0.670 19.662 19.000 -0.013 0.000 1.279 291 A HN -0.066 nan 8.150 nan 0.000 0.415 292 D N 0.205 120.602 120.400 -0.005 0.000 2.234 292 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 292 D C 0.562 176.833 176.300 -0.049 0.000 0.962 292 D CA 1.567 55.554 54.000 -0.021 0.000 0.855 292 D CB 0.143 40.938 40.800 -0.008 0.000 0.951 292 D HN 0.665 nan 8.370 nan 0.000 0.500 293 R N -0.460 120.033 120.500 -0.012 0.000 2.563 293 R HA 0.524 4.864 4.340 -0.000 0.000 0.262 293 R C -1.237 175.150 176.300 0.146 0.000 1.128 293 R CA -0.938 55.127 56.100 -0.060 0.000 0.969 293 R CB 0.452 30.675 30.300 -0.128 0.000 1.251 293 R HN 0.062 nan 8.270 nan 0.000 0.442 294 C N -0.009 119.298 119.300 0.012 0.000 2.880 294 C HA 0.657 5.117 4.460 -0.000 0.000 0.320 294 C C -0.718 174.320 174.990 0.080 0.000 1.176 294 C CA -0.628 58.438 59.018 0.081 0.000 1.390 294 C CB 1.917 29.633 27.740 -0.041 0.000 1.846 294 C HN 1.055 nan 8.230 nan 0.000 0.478 295 E N 2.527 122.808 120.200 0.134 0.000 2.166 295 E HA 0.627 4.977 4.350 -0.000 0.000 0.275 295 E C -0.668 175.990 176.600 0.096 0.000 0.941 295 E CA -0.548 55.987 56.400 0.225 0.000 0.784 295 E CB 1.165 31.004 29.700 0.232 0.000 1.115 295 E HN 0.656 nan 8.360 nan 0.000 0.399 296 I N 2.747 123.401 120.570 0.140 0.000 2.750 296 I HA 0.305 4.475 4.170 -0.000 0.000 0.308 296 I C -0.397 175.821 176.117 0.168 0.000 1.016 296 I CA -0.402 60.954 61.300 0.093 0.000 1.098 296 I CB 1.857 39.869 38.000 0.020 0.000 1.279 296 I HN 0.603 nan 8.210 nan 0.000 0.454 297 Q N 4.546 124.368 119.800 0.036 0.000 2.280 297 Q HA 0.528 4.868 4.340 -0.000 0.000 0.259 297 Q C -1.937 173.955 176.000 -0.179 0.000 0.964 297 Q CA -0.455 55.255 55.803 -0.155 0.000 0.844 297 Q CB 2.620 31.194 28.738 -0.274 0.000 1.334 297 Q HN 0.527 nan 8.270 nan 0.000 0.423 298 V N 0.351 120.150 119.914 -0.193 0.000 2.960 298 V HA 0.958 5.078 4.120 -0.000 0.000 0.315 298 V C -0.451 175.514 176.094 -0.214 0.000 1.087 298 V CA -0.543 61.636 62.300 -0.200 0.000 0.982 298 V CB 1.700 33.435 31.823 -0.148 0.000 1.039 298 V HN 0.800 nan 8.190 nan 0.000 0.437 299 S N 1.165 116.686 115.700 -0.298 0.000 2.564 299 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 299 S C -1.540 172.887 174.600 -0.288 0.000 1.124 299 S CA -0.612 57.487 58.200 -0.167 0.000 0.869 299 S CB 1.820 64.939 63.200 -0.136 0.000 1.105 299 S HN 0.789 nan 8.310 nan 0.000 0.472 300 Y N -0.194 120.077 120.300 -0.048 0.000 2.665 300 Y HA 0.817 5.367 4.550 -0.000 0.000 0.336 300 Y C 0.047 175.933 175.900 -0.023 0.000 1.085 300 Y CA -0.858 57.224 58.100 -0.030 0.000 1.096 300 Y CB 2.088 40.532 38.460 -0.026 0.000 1.301 300 Y HN 1.110 nan 8.280 nan 0.000 0.493 301 A N 1.355 124.283 122.820 0.179 0.000 2.343 301 A HA 0.565 4.885 4.320 -0.000 0.000 0.308 301 A C -0.875 176.759 177.584 0.084 0.000 1.092 301 A CA -0.774 51.317 52.037 0.091 0.000 0.751 301 A CB 0.641 19.671 19.000 0.051 0.000 1.203 301 A HN 0.823 nan 8.150 nan 0.000 0.452 302 I N 2.360 122.960 120.570 0.049 0.000 2.919 302 I HA 0.195 4.364 4.170 -0.000 0.000 0.303 302 I C 1.438 177.572 176.117 0.028 0.000 1.221 302 I CA 2.254 63.571 61.300 0.029 0.000 1.444 302 I CB 0.631 38.638 38.000 0.012 0.000 1.331 302 I HN 1.404 nan 8.210 nan 0.000 0.572 303 G N 4.842 113.657 108.800 0.024 0.000 2.196 303 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.268 303 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.268 303 G C 0.063 174.979 174.900 0.027 0.000 0.975 303 G CA 0.318 45.428 45.100 0.018 0.000 0.648 303 G HN 0.616 nan 8.290 nan 0.000 0.538 304 V N 0.576 120.521 119.914 0.051 0.000 2.398 304 V HA 0.687 4.806 4.120 -0.000 0.000 0.286 304 V C 1.289 177.447 176.094 0.107 0.000 1.026 304 V CA 0.256 62.594 62.300 0.063 0.000 0.868 304 V CB 1.305 33.165 31.823 0.061 0.000 0.982 304 V HN 0.634 nan 8.190 nan 0.000 0.443 305 A N 3.728 126.603 122.820 0.093 0.000 1.970 305 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 305 A C 1.115 178.798 177.584 0.165 0.000 1.170 305 A CA 0.598 52.715 52.037 0.134 0.000 0.645 305 A CB -0.066 18.989 19.000 0.091 0.000 0.816 305 A HN 0.772 nan 8.150 nan 0.000 0.447 306 E N 1.043 121.305 120.200 0.103 0.000 2.194 306 E HA 0.388 4.737 4.350 -0.000 0.000 0.284 306 E C -2.632 173.971 176.600 0.005 0.000 1.035 306 E CA -2.624 53.815 56.400 0.064 0.000 0.836 306 E CB 0.432 30.149 29.700 0.029 0.000 1.070 306 E HN 0.119 nan 8.360 nan 0.000 0.401 307 P HA -0.088 nan 4.420 nan 0.000 0.263 307 P C 0.320 177.477 177.300 -0.238 0.000 1.168 307 P CA 0.455 63.315 63.100 -0.400 0.000 0.759 307 P CB 0.592 32.017 31.700 -0.459 0.000 0.782 308 T N -1.296 113.109 114.554 -0.248 0.000 3.067 308 T HA 0.112 4.462 4.350 -0.000 0.000 0.261 308 T C 0.614 175.233 174.700 -0.134 0.000 1.110 308 T CA 0.602 62.622 62.100 -0.135 0.000 1.113 308 T CB -0.148 68.668 68.868 -0.086 0.000 0.917 308 T HN 0.550 nan 8.240 nan 0.000 0.499 309 S N -0.205 115.381 115.700 -0.190 0.000 2.552 309 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 309 S C -1.878 172.623 174.600 -0.166 0.000 1.150 309 S CA -1.118 56.995 58.200 -0.146 0.000 0.849 309 S CB 1.227 64.355 63.200 -0.120 0.000 1.113 309 S HN 0.341 nan 8.310 nan 0.000 0.458 310 I N 3.150 123.654 120.570 -0.110 0.000 2.775 310 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 310 I C -1.017 175.066 176.117 -0.056 0.000 1.287 310 I CA -0.601 60.645 61.300 -0.090 0.000 1.029 310 I CB 2.371 40.333 38.000 -0.064 0.000 1.282 310 I HN 0.880 nan 8.210 nan 0.000 0.426 311 M N 6.885 126.459 119.600 -0.043 0.000 2.325 311 M HA 0.488 4.968 4.480 -0.000 0.000 0.285 311 M C -2.219 174.070 176.300 -0.018 0.000 1.119 311 M CA -0.618 54.666 55.300 -0.026 0.000 0.959 311 M CB 2.216 34.805 32.600 -0.018 0.000 1.737 311 M HN 0.427 nan 8.290 nan 0.000 0.486 312 V N 2.351 122.244 119.914 -0.033 0.000 2.459 312 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 312 V C -1.172 174.854 176.094 -0.114 0.000 1.029 312 V CA -0.163 62.106 62.300 -0.053 0.000 0.874 312 V CB 1.700 33.499 31.823 -0.041 0.000 0.985 312 V HN 0.981 nan 8.190 nan 0.000 0.438 313 E N 3.471 123.552 120.200 -0.198 0.000 2.185 313 E HA 0.543 4.893 4.350 -0.000 0.000 0.261 313 E C 0.384 176.622 176.600 -0.604 0.000 0.879 313 E CA 0.137 56.285 56.400 -0.420 0.000 0.756 313 E CB 1.858 31.227 29.700 -0.551 0.000 1.152 313 E HN 0.941 nan 8.360 nan 0.000 0.416 314 T N 1.683 115.973 114.554 -0.440 0.000 3.054 314 T HA 0.167 4.517 4.350 -0.000 0.000 0.255 314 T C 0.296 174.989 174.700 -0.012 0.000 1.035 314 T CA -0.201 61.776 62.100 -0.206 0.000 0.941 314 T CB -0.759 68.069 68.868 -0.066 0.000 1.026 314 T HN 0.520 nan 8.240 nan 0.000 0.533 315 F N 1.870 121.812 119.950 -0.013 0.000 3.079 315 F HA -0.138 4.389 4.527 -0.000 0.000 0.274 315 F C 1.655 177.443 175.800 -0.020 0.000 0.940 315 F CA 0.574 58.563 58.000 -0.019 0.000 0.932 315 F CB -2.493 36.495 39.000 -0.021 0.000 0.891 315 F HN 0.540 nan 8.300 nan 0.000 0.722 316 G N -0.930 107.918 108.800 0.080 0.000 2.284 316 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.261 316 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.261 316 G C 1.012 175.944 174.900 0.055 0.000 0.997 316 G CA 1.091 46.223 45.100 0.053 0.000 0.621 316 G HN 1.274 nan 8.290 nan 0.000 0.534 317 T N 0.511 115.119 114.554 0.090 0.000 3.227 317 T HA 0.262 4.612 4.350 -0.000 0.000 0.257 317 T C 1.055 175.775 174.700 0.034 0.000 1.162 317 T CA 1.120 63.257 62.100 0.063 0.000 1.051 317 T CB -0.277 68.639 68.868 0.081 0.000 0.953 317 T HN 0.890 nan 8.240 nan 0.000 0.535 318 E N 0.759 120.971 120.200 0.021 0.000 2.392 318 E HA 0.113 4.463 4.350 -0.000 0.000 0.256 318 E C 0.063 176.663 176.600 -0.000 0.000 1.145 318 E CA -0.594 55.807 56.400 0.001 0.000 0.929 318 E CB 0.685 30.378 29.700 -0.012 0.000 0.998 318 E HN 0.090 nan 8.360 nan 0.000 0.442 319 K N 0.633 121.029 120.400 -0.007 0.000 2.438 319 K HA 0.189 4.508 4.320 -0.000 0.000 0.206 319 K C 0.120 176.715 176.600 -0.008 0.000 1.081 319 K CA 0.182 56.465 56.287 -0.006 0.000 1.053 319 K CB 0.882 33.377 32.500 -0.009 0.000 0.908 319 K HN 0.517 nan 8.250 nan 0.000 0.556 320 V N -0.913 118.996 119.914 -0.009 0.000 2.760 320 V HA 0.577 4.696 4.120 -0.000 0.000 0.309 320 V C -3.036 173.054 176.094 -0.007 0.000 1.077 320 V CA -2.961 59.334 62.300 -0.008 0.000 0.910 320 V CB 2.307 34.124 31.823 -0.009 0.000 1.008 320 V HN -0.197 nan 8.190 nan 0.000 0.424 321 P HA 0.098 nan 4.420 nan 0.000 0.258 321 P C 1.228 178.524 177.300 -0.008 0.000 1.172 321 P CA 0.751 63.848 63.100 -0.006 0.000 0.762 321 P CB 0.682 32.380 31.700 -0.003 0.000 0.764 322 S N 3.328 119.020 115.700 -0.014 0.000 2.414 322 S HA -0.353 4.116 4.470 -0.000 0.000 0.241 322 S C 1.660 176.255 174.600 -0.008 0.000 1.079 322 S CA 1.825 60.014 58.200 -0.018 0.000 1.087 322 S CB -0.891 62.292 63.200 -0.029 0.000 0.927 322 S HN 0.702 nan 8.310 nan 0.000 0.456 323 E N 2.293 122.490 120.200 -0.006 0.000 2.072 323 E HA -0.409 3.941 4.350 -0.000 0.000 0.218 323 E C 2.306 178.910 176.600 0.008 0.000 1.051 323 E CA 2.116 58.516 56.400 0.000 0.000 0.880 323 E CB -0.576 29.124 29.700 0.000 0.000 0.783 323 E HN 0.844 nan 8.360 nan 0.000 0.473 324 Q N 0.392 120.198 119.800 0.009 0.000 2.291 324 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 324 Q C 2.351 178.365 176.000 0.023 0.000 0.970 324 Q CA 1.319 57.133 55.803 0.018 0.000 0.876 324 Q CB -0.290 28.456 28.738 0.015 0.000 0.935 324 Q HN 0.422 nan 8.270 nan 0.000 0.455 325 L N 1.356 122.587 121.223 0.013 0.000 2.217 325 L HA -0.030 4.309 4.340 -0.000 0.000 0.211 325 L C 1.733 178.621 176.870 0.030 0.000 1.107 325 L CA 1.890 56.738 54.840 0.013 0.000 0.783 325 L CB -0.242 41.815 42.059 -0.004 0.000 0.919 325 L HN 0.235 nan 8.230 nan 0.000 0.442 326 T N -1.580 112.989 114.554 0.025 0.000 3.031 326 T HA 0.033 4.383 4.350 -0.000 0.000 0.254 326 T C 1.603 176.334 174.700 0.051 0.000 1.060 326 T CA 0.249 62.367 62.100 0.032 0.000 1.135 326 T CB -0.059 68.816 68.868 0.011 0.000 0.896 326 T HN 0.058 nan 8.240 nan 0.000 0.472 327 L N 0.739 121.990 121.223 0.046 0.000 2.395 327 L HA 0.332 4.672 4.340 -0.000 0.000 0.218 327 L C 1.924 178.843 176.870 0.081 0.000 1.130 327 L CA 0.831 55.702 54.840 0.052 0.000 0.826 327 L CB -1.056 41.025 42.059 0.036 0.000 0.941 327 L HN 0.208 nan 8.230 nan 0.000 0.451 328 L N -1.980 119.301 121.223 0.096 0.000 2.131 328 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 328 L C 2.325 179.321 176.870 0.209 0.000 1.087 328 L CA 0.755 55.683 54.840 0.146 0.000 0.767 328 L CB -0.097 42.020 42.059 0.096 0.000 0.917 328 L HN -0.030 nan 8.230 nan 0.000 0.441 329 V N 0.498 120.537 119.914 0.209 0.000 2.219 329 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 329 V C 2.561 178.869 176.094 0.357 0.000 1.053 329 V CA 2.418 64.924 62.300 0.344 0.000 1.009 329 V CB -0.791 31.161 31.823 0.215 0.000 0.636 329 V HN 0.556 nan 8.190 nan 0.000 0.445 330 R N 0.525 121.149 120.500 0.206 0.000 2.285 330 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 330 R C 1.783 178.157 176.300 0.122 0.000 1.068 330 R CA 1.064 57.260 56.100 0.160 0.000 1.004 330 R CB -0.714 29.640 30.300 0.090 0.000 0.873 330 R HN 0.590 nan 8.270 nan 0.000 0.467 331 E N -0.238 120.034 120.200 0.120 0.000 2.051 331 E HA 0.021 4.370 4.350 -0.000 0.000 0.189 331 E C 0.984 177.550 176.600 -0.056 0.000 0.979 331 E CA 0.869 57.293 56.400 0.041 0.000 0.803 331 E CB -0.033 29.712 29.700 0.075 0.000 0.761 331 E HN 0.275 nan 8.360 nan 0.000 0.451 332 F N -0.654 119.194 119.950 -0.169 0.000 2.219 332 F HA 0.116 4.642 4.527 -0.000 0.000 0.294 332 F C 0.395 175.926 175.800 -0.449 0.000 1.086 332 F CA 0.588 58.330 58.000 -0.429 0.000 1.330 332 F CB 0.326 38.833 39.000 -0.821 0.000 1.047 332 F HN -0.128 nan 8.300 nan 0.000 0.495 333 F N -0.635 119.470 119.950 0.258 0.000 2.470 333 F HA 0.342 4.869 4.527 -0.000 0.000 0.329 333 F C -0.197 175.689 175.800 0.144 0.000 1.072 333 F CA -1.331 56.799 58.000 0.216 0.000 0.989 333 F CB 0.477 39.624 39.000 0.245 0.000 1.193 333 F HN -0.378 nan 8.300 nan 0.000 0.481 334 D N 1.866 122.462 120.400 0.328 0.000 2.427 334 D HA 0.274 4.914 4.640 -0.000 0.000 0.226 334 D C -0.019 176.407 176.300 0.210 0.000 1.076 334 D CA -0.240 53.886 54.000 0.211 0.000 0.849 334 D CB 1.162 42.055 40.800 0.154 0.000 1.052 334 D HN 0.272 nan 8.370 nan 0.000 0.515 335 L N 3.099 124.438 121.223 0.194 0.000 2.611 335 L HA 0.236 4.576 4.340 -0.000 0.000 0.229 335 L C 0.961 177.988 176.870 0.261 0.000 1.137 335 L CA 0.214 55.178 54.840 0.207 0.000 0.901 335 L CB -0.809 41.348 42.059 0.164 0.000 1.098 335 L HN 0.207 nan 8.230 nan 0.000 0.456 336 R N 0.853 121.476 120.500 0.205 0.000 2.543 336 R HA 0.101 4.440 4.340 -0.000 0.000 0.277 336 R C -1.116 175.289 176.300 0.175 0.000 1.074 336 R CA -1.408 54.825 56.100 0.222 0.000 1.076 336 R CB -0.020 30.382 30.300 0.170 0.000 0.993 336 R HN -0.090 nan 8.270 nan 0.000 0.459 337 P HA -0.250 nan 4.420 nan 0.000 0.218 337 P C 0.270 177.499 177.300 -0.118 0.000 1.165 337 P CA 1.861 64.966 63.100 0.007 0.000 0.922 337 P CB -0.076 31.730 31.700 0.177 0.000 0.794 338 Y N -1.126 119.181 120.300 0.011 0.000 2.471 338 Y HA 0.302 4.851 4.550 -0.000 0.000 0.321 338 Y C 2.245 178.165 175.900 0.035 0.000 1.195 338 Y CA 0.541 58.651 58.100 0.016 0.000 1.272 338 Y CB -0.842 37.625 38.460 0.011 0.000 1.097 338 Y HN 0.020 nan 8.280 nan 0.000 0.507 339 G N -1.027 107.830 108.800 0.094 0.000 2.780 339 G HA2 0.017 3.977 3.960 -0.000 0.000 0.198 339 G HA3 0.017 3.977 3.960 -0.000 0.000 0.198 339 G C 1.246 176.188 174.900 0.069 0.000 1.067 339 G CA 0.030 45.188 45.100 0.097 0.000 0.765 339 G HN 0.319 nan 8.290 nan 0.000 0.581 340 L N 0.980 122.226 121.223 0.038 0.000 2.156 340 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 340 L C 2.548 179.407 176.870 -0.019 0.000 1.095 340 L CA 0.748 55.600 54.840 0.020 0.000 0.770 340 L CB -0.621 41.437 42.059 -0.002 0.000 0.914 340 L HN 0.047 nan 8.230 nan 0.000 0.439 341 I N -0.139 120.389 120.570 -0.070 0.000 2.286 341 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 341 I C 2.562 178.681 176.117 0.003 0.000 1.115 341 I CA 1.157 62.416 61.300 -0.068 0.000 1.392 341 I CB -0.534 37.357 38.000 -0.181 0.000 1.065 341 I HN 0.435 nan 8.210 nan 0.000 0.418 342 Q N 0.132 119.942 119.800 0.016 0.000 2.096 342 Q HA -0.125 4.214 4.340 -0.000 0.000 0.197 342 Q C 2.177 178.206 176.000 0.047 0.000 0.964 342 Q CA 1.102 56.933 55.803 0.047 0.000 0.838 342 Q CB -0.359 28.414 28.738 0.059 0.000 0.906 342 Q HN 0.545 nan 8.270 nan 0.000 0.444 343 M N 0.135 119.761 119.600 0.044 0.000 2.106 343 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 343 M C 0.997 177.277 176.300 -0.034 0.000 1.068 343 M CA 1.624 56.945 55.300 0.036 0.000 1.100 343 M CB 0.127 32.764 32.600 0.062 0.000 1.351 343 M HN 0.135 nan 8.290 nan 0.000 0.404 344 L N -0.796 120.414 121.223 -0.022 0.000 2.766 344 L HA 0.212 4.552 4.340 -0.000 0.000 0.242 344 L C 0.126 177.039 176.870 0.071 0.000 1.136 344 L CA -0.367 54.471 54.840 -0.003 0.000 0.933 344 L CB 0.175 42.265 42.059 0.052 0.000 1.241 344 L HN 0.233 nan 8.230 nan 0.000 0.522 345 D N 1.329 121.774 120.400 0.075 0.000 2.812 345 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 345 D C 0.673 177.091 176.300 0.197 0.000 1.162 345 D CA 0.525 54.597 54.000 0.120 0.000 0.740 345 D CB -0.738 40.101 40.800 0.065 0.000 1.000 345 D HN 0.273 nan 8.370 nan 0.000 0.416 346 L N 0.345 121.682 121.223 0.189 0.000 2.552 346 L HA -0.034 4.306 4.340 -0.000 0.000 0.227 346 L C 1.515 178.553 176.870 0.279 0.000 1.146 346 L CA -0.060 54.939 54.840 0.266 0.000 0.858 346 L CB -0.098 42.083 42.059 0.203 0.000 0.969 346 L HN 0.220 nan 8.230 nan 0.000 0.451 347 L N 0.631 121.973 121.223 0.197 0.000 2.974 347 L HA 0.122 4.462 4.340 -0.000 0.000 0.250 347 L C -0.299 176.448 176.870 -0.206 0.000 1.376 347 L CA 0.763 55.616 54.840 0.022 0.000 1.170 347 L CB -2.445 39.569 42.059 -0.076 0.000 1.577 347 L HN 0.223 nan 8.230 nan 0.000 0.429 348 H N -0.514 118.607 119.070 0.086 0.000 2.980 348 H HA 0.443 4.999 4.556 -0.000 0.000 0.367 348 H C -2.265 173.062 175.328 -0.001 0.000 1.206 348 H CA -1.553 54.511 56.048 0.027 0.000 1.126 348 H CB 1.788 31.539 29.762 -0.018 0.000 1.838 348 H HN -0.123 nan 8.280 nan 0.000 0.552 349 P HA 0.135 nan 4.420 nan 0.000 0.247 349 P C 0.133 177.411 177.300 -0.037 0.000 1.756 349 P CA 0.185 63.325 63.100 0.066 0.000 1.117 349 P CB -0.317 31.429 31.700 0.077 0.000 1.869 350 I N -2.195 118.205 120.570 -0.284 0.000 4.102 350 I HA 0.224 4.394 4.170 -0.000 0.000 0.325 350 I C -0.088 175.767 176.117 -0.438 0.000 1.471 350 I CA -0.462 60.634 61.300 -0.340 0.000 1.133 350 I CB 0.027 37.798 38.000 -0.382 0.000 1.184 350 I HN -0.132 nan 8.210 nan 0.000 0.451 351 Y N 1.766 122.103 120.300 0.062 0.000 2.436 351 Y HA 0.163 4.713 4.550 -0.000 0.000 0.288 351 Y C 2.542 178.469 175.900 0.046 0.000 1.112 351 Y CA 0.957 59.087 58.100 0.050 0.000 1.220 351 Y CB -0.326 38.180 38.460 0.076 0.000 1.073 351 Y HN 0.123 nan 8.280 nan 0.000 0.552 352 K N 1.483 121.989 120.400 0.177 0.000 2.015 352 K HA -0.326 3.994 4.320 -0.000 0.000 0.216 352 K C 2.043 178.709 176.600 0.110 0.000 1.052 352 K CA 2.306 58.672 56.287 0.131 0.000 0.937 352 K CB -0.380 32.184 32.500 0.107 0.000 0.719 352 K HN 0.368 nan 8.250 nan 0.000 0.446 353 E N -0.750 119.518 120.200 0.113 0.000 2.284 353 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 353 E C 1.280 177.986 176.600 0.176 0.000 1.008 353 E CA 1.591 58.084 56.400 0.156 0.000 0.829 353 E CB -0.113 29.712 29.700 0.208 0.000 0.744 353 E HN 0.430 nan 8.360 nan 0.000 0.491 354 T N -1.103 113.501 114.554 0.082 0.000 3.100 354 T HA 0.217 4.566 4.350 -0.000 0.000 0.253 354 T C 1.250 175.794 174.700 -0.259 0.000 1.118 354 T CA 0.651 62.712 62.100 -0.066 0.000 1.058 354 T CB 0.003 68.765 68.868 -0.176 0.000 0.953 354 T HN 0.304 nan 8.240 nan 0.000 0.515 355 A N 0.429 123.215 122.820 -0.057 0.000 2.206 355 A HA 0.654 4.973 4.320 -0.000 0.000 0.211 355 A C 1.028 178.576 177.584 -0.059 0.000 1.158 355 A CA 0.574 52.598 52.037 -0.022 0.000 0.761 355 A CB -0.157 18.878 19.000 0.059 0.000 0.801 355 A HN 0.538 nan 8.150 nan 0.000 0.473 356 A N -2.182 120.582 122.820 -0.093 0.000 2.455 356 A HA 0.589 4.909 4.320 -0.000 0.000 0.300 356 A C -0.312 177.142 177.584 -0.217 0.000 1.040 356 A CA -0.619 51.236 52.037 -0.303 0.000 0.697 356 A CB 0.351 19.074 19.000 -0.462 0.000 1.265 356 A HN 1.014 nan 8.150 nan 0.000 0.407 357 Y N -0.306 119.934 120.300 -0.101 0.000 3.661 357 Y HA 0.001 4.551 4.550 -0.000 0.000 0.224 357 Y C 1.050 176.453 175.900 -0.828 0.000 1.342 357 Y CA 1.439 59.291 58.100 -0.413 0.000 1.723 357 Y CB -1.694 36.627 38.460 -0.232 0.000 1.546 357 Y HN 2.636 nan 8.280 nan 0.000 0.631 358 G N -0.583 107.975 108.800 -0.402 0.000 2.767 358 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 358 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 358 G C 0.180 175.093 174.900 0.021 0.000 1.213 358 G CA -0.191 44.862 45.100 -0.078 0.000 0.803 358 G HN 0.669 nan 8.290 nan 0.000 0.603 359 H N 0.411 119.458 119.070 -0.038 0.000 2.563 359 H HA 0.212 4.768 4.556 -0.000 0.000 0.264 359 H C 0.428 175.808 175.328 0.086 0.000 0.957 359 H CA 0.952 56.965 56.048 -0.058 0.000 1.173 359 H CB 0.393 29.940 29.762 -0.359 0.000 1.420 359 H HN 0.347 nan 8.280 nan 0.000 0.551 360 F N -0.664 119.545 119.950 0.432 0.000 2.561 360 F HA 0.498 5.025 4.527 0.000 0.000 0.321 360 F C 1.242 177.139 175.800 0.162 0.000 1.065 360 F CA -0.519 57.678 58.000 0.327 0.000 0.934 360 F CB 1.967 41.115 39.000 0.247 0.000 1.215 360 F HN 0.092 nan 8.300 nan 0.000 0.471 361 G N 1.002 109.969 108.800 0.279 0.000 2.253 361 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 361 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 361 G C 0.050 174.890 174.900 -0.100 0.000 0.997 361 G CA -0.788 44.368 45.100 0.093 0.000 0.640 361 G HN 0.481 nan 8.290 nan 0.000 0.496 362 R N 1.675 121.994 120.500 -0.301 0.000 2.408 362 R HA 0.320 4.660 4.340 -0.000 0.000 0.308 362 R C 0.883 176.772 176.300 -0.685 0.000 1.210 362 R CA -0.233 55.462 56.100 -0.673 0.000 1.115 362 R CB 0.379 29.804 30.300 -1.458 0.000 1.127 362 R HN 0.521 nan 8.270 nan 0.000 0.523 363 E N 1.788 121.786 120.200 -0.336 0.000 2.339 363 E HA -0.231 4.118 4.350 -0.000 0.000 0.201 363 E C 1.274 177.746 176.600 -0.214 0.000 1.015 363 E CA 1.292 57.564 56.400 -0.214 0.000 0.841 363 E CB -0.055 29.584 29.700 -0.102 0.000 0.754 363 E HN 0.689 nan 8.360 nan 0.000 0.508 364 H N -0.959 117.918 119.070 -0.322 0.000 2.548 364 H HA 0.082 4.638 4.556 -0.000 0.000 0.265 364 H C 0.266 175.471 175.328 -0.206 0.000 0.969 364 H CA -0.277 55.625 56.048 -0.243 0.000 1.155 364 H CB -0.151 29.476 29.762 -0.224 0.000 1.394 364 H HN -0.099 nan 8.280 nan 0.000 0.570 365 F N 2.524 122.023 119.950 -0.752 0.000 2.429 365 F HA 0.222 4.749 4.527 -0.000 0.000 0.348 365 F C -1.228 174.100 175.800 -0.788 0.000 1.109 365 F CA -3.096 54.282 58.000 -1.036 0.000 1.232 365 F CB 0.955 38.923 39.000 -1.720 0.000 1.157 365 F HN -0.004 nan 8.300 nan 0.000 0.564 366 P HA -0.178 nan 4.420 nan 0.000 0.217 366 P C 1.062 178.358 177.300 -0.007 0.000 1.148 366 P CA 1.842 64.862 63.100 -0.133 0.000 0.828 366 P CB -0.146 31.556 31.700 0.002 0.000 0.783 367 W N -1.142 120.177 121.300 0.032 0.000 3.047 367 W HA 0.235 4.894 4.660 -0.000 0.000 0.250 367 W C 1.277 177.950 176.519 0.256 0.000 1.314 367 W CA 0.131 57.549 57.345 0.122 0.000 1.540 367 W CB -0.921 28.586 29.460 0.077 0.000 1.127 367 W HN -0.176 nan 8.180 nan 0.000 0.679 368 E N 1.081 121.266 120.200 -0.024 0.000 2.400 368 E HA 0.013 4.362 4.350 -0.000 0.000 0.195 368 E C 0.683 177.317 176.600 0.057 0.000 1.012 368 E CA 0.565 56.970 56.400 0.008 0.000 0.875 368 E CB -0.110 29.494 29.700 -0.160 0.000 0.859 368 E HN 0.019 nan 8.360 nan 0.000 0.498 369 K N 1.475 121.935 120.400 0.101 0.000 2.355 369 K HA 0.098 4.418 4.320 -0.000 0.000 0.270 369 K C 0.152 176.846 176.600 0.157 0.000 1.003 369 K CA 0.115 56.473 56.287 0.119 0.000 0.957 369 K CB 0.494 33.074 32.500 0.133 0.000 0.939 369 K HN -0.032 nan 8.250 nan 0.000 0.482 370 T N -0.367 114.232 114.554 0.075 0.000 3.241 370 T HA 0.240 4.590 4.350 -0.000 0.000 0.387 370 T C -0.057 174.663 174.700 0.033 0.000 1.451 370 T CA -0.838 61.274 62.100 0.019 0.000 1.363 370 T CB 0.233 69.090 68.868 -0.019 0.000 1.074 370 T HN 0.355 nan 8.240 nan 0.000 0.598 371 D N 1.479 121.928 120.400 0.081 0.000 2.324 371 D HA 0.015 4.654 4.640 -0.000 0.000 0.212 371 D C 1.584 177.917 176.300 0.056 0.000 0.984 371 D CA 0.194 54.243 54.000 0.082 0.000 0.885 371 D CB 0.060 40.939 40.800 0.132 0.000 0.996 371 D HN 0.412 nan 8.370 nan 0.000 0.505 372 K N 0.984 121.412 120.400 0.047 0.000 2.439 372 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 372 K C 1.907 178.421 176.600 -0.143 0.000 1.041 372 K CA 0.604 56.879 56.287 -0.020 0.000 0.970 372 K CB 0.104 32.606 32.500 0.003 0.000 0.773 372 K HN 0.148 nan 8.250 nan 0.000 0.479 373 A N 2.141 124.901 122.820 -0.101 0.000 1.834 373 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 373 A C 2.210 179.721 177.584 -0.122 0.000 1.203 373 A CA 1.652 53.619 52.037 -0.117 0.000 0.621 373 A CB -0.700 18.255 19.000 -0.076 0.000 0.841 373 A HN 0.206 nan 8.150 nan 0.000 0.446 374 Q N -0.765 118.992 119.800 -0.071 0.000 2.217 374 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 374 Q C 1.939 177.903 176.000 -0.061 0.000 0.988 374 Q CA 1.640 57.412 55.803 -0.051 0.000 0.878 374 Q CB -0.370 28.357 28.738 -0.019 0.000 0.909 374 Q HN 0.689 nan 8.270 nan 0.000 0.424 375 L N -0.967 120.212 121.223 -0.074 0.000 2.209 375 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 375 L C 1.713 178.416 176.870 -0.278 0.000 1.094 375 L CA 0.385 55.204 54.840 -0.034 0.000 0.790 375 L CB -0.007 42.133 42.059 0.135 0.000 0.932 375 L HN 0.261 nan 8.230 nan 0.000 0.447 376 L N -0.856 120.049 121.223 -0.531 0.000 2.376 376 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 376 L C 2.583 179.263 176.870 -0.316 0.000 1.133 376 L CA 0.698 55.105 54.840 -0.722 0.000 0.816 376 L CB -0.233 41.496 42.059 -0.550 0.000 0.933 376 L HN 0.243 nan 8.230 nan 0.000 0.449 377 R N -0.229 120.159 120.500 -0.187 0.000 2.066 377 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 377 R C 1.745 178.013 176.300 -0.054 0.000 1.122 377 R CA 1.100 57.142 56.100 -0.096 0.000 0.974 377 R CB 0.027 30.287 30.300 -0.067 0.000 0.871 377 R HN 0.268 nan 8.270 nan 0.000 0.435 378 D N 0.851 121.233 120.400 -0.031 0.000 2.158 378 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 378 D C 1.399 177.718 176.300 0.032 0.000 0.995 378 D CA 1.516 55.525 54.000 0.014 0.000 0.846 378 D CB -0.218 40.612 40.800 0.049 0.000 0.941 378 D HN 0.256 nan 8.370 nan 0.000 0.456 379 A N -0.390 122.456 122.820 0.044 0.000 2.248 379 A HA 0.358 4.678 4.320 -0.000 0.000 0.210 379 A C 0.760 178.362 177.584 0.030 0.000 1.174 379 A CA 0.960 53.044 52.037 0.078 0.000 0.750 379 A CB -0.103 18.995 19.000 0.165 0.000 0.780 379 A HN 0.194 nan 8.150 nan 0.000 0.478 380 A N -1.561 121.260 122.820 0.003 0.000 2.541 380 A HA 0.532 4.852 4.320 -0.000 0.000 0.285 380 A C 0.580 178.159 177.584 -0.008 0.000 1.058 380 A CA 0.155 52.190 52.037 -0.003 0.000 0.886 380 A CB -0.345 18.647 19.000 -0.013 0.000 1.411 380 A HN 1.837 nan 8.150 nan 0.000 0.403 381 G N 2.011 110.810 108.800 -0.002 0.000 2.195 381 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.256 381 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.256 381 G C 0.699 175.595 174.900 -0.006 0.000 0.817 381 G CA 0.858 45.956 45.100 -0.003 0.000 1.235 381 G HN 2.138 nan 8.290 nan 0.000 0.358 382 L N 2.228 123.450 121.223 -0.003 0.000 1.915 382 L HA 0.047 4.387 4.340 -0.000 0.000 0.225 382 L C 1.917 178.783 176.870 -0.006 0.000 1.084 382 L CA 2.529 57.366 54.840 -0.005 0.000 0.788 382 L CB -0.462 41.599 42.059 0.002 0.000 0.892 382 L HN 0.736 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.399 120.400 -0.002 0.000 2.780 383 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 383 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543